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_B 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 DFRGKLNAMA 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 0.071 0.000 1.182 2 V CA 0.000 62.341 62.300 0.068 0.000 1.235 2 V CB 0.000 31.863 31.823 0.067 0.000 1.184 3 S N 2.330 118.086 115.700 0.093 0.000 2.538 3 S HA 0.699 5.167 4.470 -0.005 0.000 0.288 3 S C 0.458 175.162 174.600 0.173 0.000 1.108 3 S CA 0.299 58.556 58.200 0.095 0.000 0.971 3 S CB 2.087 65.278 63.200 -0.015 0.000 1.041 3 S HN 1.175 nan 8.310 nan 0.000 0.483 4 T N 0.707 115.395 114.554 0.223 0.000 3.176 4 T HA 0.339 4.686 4.350 -0.005 0.000 0.263 4 T C 0.527 175.370 174.700 0.239 0.000 1.021 4 T CA -0.237 61.995 62.100 0.219 0.000 0.905 4 T CB -0.636 68.343 68.868 0.185 0.000 1.057 4 T HN 0.729 nan 8.240 nan 0.000 0.558 5 H N 1.172 120.293 119.070 0.085 0.000 2.913 5 H HA 0.380 4.933 4.556 -0.005 0.000 0.365 5 H C 0.245 175.628 175.328 0.091 0.000 1.155 5 H CA 0.553 56.653 56.048 0.086 0.000 1.417 5 H CB 0.853 30.653 29.762 0.064 0.000 1.386 5 H HN 0.269 nan 8.280 nan 0.000 0.614 6 T N 0.076 114.757 114.554 0.212 0.000 2.693 6 T HA 0.302 4.649 4.350 -0.005 0.000 0.304 6 T C -1.307 173.555 174.700 0.271 0.000 1.471 6 T CA -0.527 61.683 62.100 0.183 0.000 0.993 6 T CB 1.538 70.475 68.868 0.115 0.000 1.554 6 T HN 0.810 nan 8.240 nan 0.000 0.496 7 T N 0.455 115.158 114.554 0.248 0.000 2.903 7 T HA 0.786 5.133 4.350 -0.005 0.000 0.299 7 T C -1.453 173.443 174.700 0.328 0.000 1.093 7 T CA -0.817 61.462 62.100 0.298 0.000 1.002 7 T CB 1.364 70.317 68.868 0.142 0.000 1.127 7 T HN 0.485 nan 8.240 nan 0.000 0.488 8 I N 2.102 122.954 120.570 0.470 0.000 2.478 8 I HA 0.585 4.752 4.170 -0.005 0.000 0.287 8 I C 1.316 177.657 176.117 0.373 0.000 1.042 8 I CA 0.273 61.793 61.300 0.367 0.000 1.067 8 I CB 0.709 38.922 38.000 0.356 0.000 1.233 8 I HN 1.279 nan 8.210 nan 0.000 0.431 9 G N 5.706 114.674 108.800 0.280 0.000 2.611 9 G HA2 -0.320 3.637 3.960 -0.005 0.000 0.301 9 G HA3 -0.320 3.637 3.960 -0.005 0.000 0.301 9 G C 0.597 175.560 174.900 0.105 0.000 1.233 9 G CA 0.685 45.924 45.100 0.232 0.000 0.993 9 G HN 0.870 nan 8.290 nan 0.000 0.553 10 S N -0.113 115.553 115.700 -0.058 0.000 2.614 10 S HA 0.582 5.049 4.470 -0.005 0.000 0.230 10 S C 0.222 174.521 174.600 -0.501 0.000 0.952 10 S CA -0.005 58.012 58.200 -0.305 0.000 0.949 10 S CB -0.100 62.844 63.200 -0.426 0.000 0.786 10 S HN 0.556 nan 8.310 nan 0.000 0.478 11 F N 1.962 121.827 119.950 -0.141 0.000 2.443 11 F HA 0.513 5.037 4.527 -0.005 0.000 0.335 11 F C 0.572 176.091 175.800 -0.469 0.000 1.104 11 F CA -1.100 56.694 58.000 -0.343 0.000 1.013 11 F CB 1.015 39.759 39.000 -0.425 0.000 1.136 11 F HN 0.064 nan 8.300 nan 0.000 0.470 12 D N 2.161 122.300 120.400 -0.435 0.000 2.229 12 D HA 0.466 5.103 4.640 -0.005 0.000 0.249 12 D C -1.092 174.699 176.300 -0.848 0.000 1.027 12 D CA -0.045 53.710 54.000 -0.408 0.000 0.923 12 D CB 1.987 42.666 40.800 -0.203 0.000 1.174 12 D HN 0.206 nan 8.370 nan 0.000 0.443 13 F N 0.196 120.093 119.950 -0.089 0.000 2.581 13 F HA 0.151 4.675 4.527 -0.005 0.000 0.311 13 F C 1.056 176.651 175.800 -0.342 0.000 1.113 13 F CA -0.856 57.044 58.000 -0.167 0.000 0.935 13 F CB 1.627 40.565 39.000 -0.105 0.000 1.232 13 F HN 0.059 nan 8.300 nan 0.000 0.445 14 D N 0.434 120.663 120.400 -0.285 0.000 2.310 14 D HA -0.072 4.565 4.640 -0.005 0.000 0.212 14 D C 0.268 176.341 176.300 -0.378 0.000 0.965 14 D CA 1.395 54.985 54.000 -0.684 0.000 0.879 14 D CB 0.126 40.740 40.800 -0.310 0.000 0.921 14 D HN 0.326 nan 8.370 nan 0.000 0.510 15 N N -1.125 117.509 118.700 -0.110 0.000 2.610 15 N HA 0.106 4.843 4.740 -0.005 0.000 0.264 15 N C -0.638 174.867 175.510 -0.008 0.000 1.348 15 N CA -0.758 52.285 53.050 -0.013 0.000 0.819 15 N CB 1.535 40.012 38.487 -0.017 0.000 1.521 15 N HN -0.045 nan 8.380 nan 0.000 0.497 16 C N 0.667 119.972 119.300 0.008 0.000 2.760 16 C HA 0.641 5.098 4.460 -0.005 0.000 0.293 16 C C -0.308 174.650 174.990 -0.053 0.000 1.383 16 C CA -0.736 58.259 59.018 -0.038 0.000 1.771 16 C CB -1.985 25.763 27.740 0.013 0.000 2.353 16 C HN 0.359 nan 8.230 nan 0.000 0.578 17 L N 2.046 123.243 121.223 -0.042 0.000 2.354 17 L HA 0.888 5.225 4.340 -0.005 0.000 0.269 17 L C -0.201 176.599 176.870 -0.116 0.000 1.005 17 L CA -0.656 54.195 54.840 0.018 0.000 0.819 17 L CB 1.909 44.093 42.059 0.210 0.000 1.311 17 L HN 0.502 nan 8.230 nan 0.000 0.423 18 M N 0.429 120.021 119.600 -0.012 0.000 3.084 18 M HA 0.450 4.927 4.480 -0.005 0.000 0.273 18 M C -1.496 174.934 176.300 0.217 0.000 1.242 18 M CA -1.030 54.187 55.300 -0.139 0.000 0.819 18 M CB 1.684 34.153 32.600 -0.218 0.000 1.625 18 M HN 0.490 nan 8.290 nan 0.000 0.493 19 N N 1.121 119.960 118.700 0.233 0.000 2.482 19 N HA 0.486 5.223 4.740 -0.005 0.000 0.260 19 N C -0.901 174.667 175.510 0.096 0.000 1.236 19 N CA -0.083 53.131 53.050 0.273 0.000 0.938 19 N CB 1.034 39.690 38.487 0.282 0.000 1.128 19 N HN 0.865 nan 8.380 nan 0.000 0.448 20 A N 0.586 123.455 122.820 0.081 0.000 2.310 20 A HA 0.600 4.917 4.320 -0.005 0.000 0.299 20 A C 0.503 178.111 177.584 0.040 0.000 1.147 20 A CA -0.516 51.535 52.037 0.024 0.000 0.818 20 A CB 0.000 19.015 19.000 0.025 0.000 1.096 20 A HN 1.000 nan 8.150 nan 0.000 0.495 21 A N 1.047 123.873 122.820 0.010 0.000 2.587 21 A HA 0.433 4.750 4.320 -0.005 0.000 0.235 21 A C 1.665 179.260 177.584 0.019 0.000 1.044 21 A CA 1.127 53.171 52.037 0.012 0.000 0.754 21 A CB -0.664 18.335 19.000 -0.002 0.000 0.968 21 A HN 2.773 nan 8.150 nan 0.000 0.509 22 G N 0.521 109.325 108.800 0.006 0.000 2.268 22 G HA2 -0.162 3.795 3.960 -0.005 0.000 0.240 22 G HA3 -0.162 3.795 3.960 -0.005 0.000 0.240 22 G C 0.200 175.132 174.900 0.053 0.000 1.010 22 G CA 0.178 45.286 45.100 0.013 0.000 0.618 22 G HN 1.611 nan 8.290 nan 0.000 0.516 23 V N 0.416 120.385 119.914 0.092 0.000 2.398 23 V HA 0.605 4.722 4.120 -0.005 0.000 0.286 23 V C 0.623 176.836 176.094 0.199 0.000 1.026 23 V CA 0.001 62.394 62.300 0.156 0.000 0.868 23 V CB 1.040 32.974 31.823 0.185 0.000 0.982 23 V HN 0.727 nan 8.190 nan 0.000 0.443 24 Y N 4.008 124.313 120.300 0.008 0.000 3.168 24 Y HA -0.304 4.243 4.550 -0.005 0.000 0.207 24 Y C 0.940 176.830 175.900 -0.017 0.000 1.280 24 Y CA 0.992 59.084 58.100 -0.013 0.000 1.235 24 Y CB -0.645 37.825 38.460 0.017 0.000 1.370 24 Y HN 0.922 nan 8.280 nan 0.000 0.537 25 C N -2.085 117.210 119.300 -0.008 0.000 3.823 25 C HA 0.292 4.749 4.460 -0.005 0.000 0.312 25 C C 1.581 176.569 174.990 -0.004 0.000 2.628 25 C CA -0.134 58.868 59.018 -0.026 0.000 1.581 25 C CB -1.076 26.656 27.740 -0.013 0.000 3.295 25 C HN 0.610 nan 8.230 nan 0.000 0.382 26 M N 3.835 123.416 119.600 -0.032 0.000 2.117 26 M HA 0.092 4.569 4.480 -0.005 0.000 0.262 26 M C 1.082 177.463 176.300 0.134 0.000 1.065 26 M CA 2.648 57.968 55.300 0.034 0.000 1.114 26 M CB -0.279 32.282 32.600 -0.064 0.000 1.361 26 M HN 0.724 nan 8.290 nan 0.000 0.408 27 T N -3.329 111.244 114.554 0.030 0.000 2.916 27 T HA 0.468 4.815 4.350 -0.005 0.000 0.292 27 T C 0.772 175.443 174.700 -0.049 0.000 1.064 27 T CA -0.874 61.253 62.100 0.044 0.000 1.011 27 T CB 1.444 70.277 68.868 -0.057 0.000 1.152 27 T HN 0.282 nan 8.240 nan 0.000 0.510 28 R N 0.243 120.641 120.500 -0.169 0.000 2.117 28 R HA -0.145 4.192 4.340 -0.005 0.000 0.243 28 R C 1.984 178.093 176.300 -0.318 0.000 1.143 28 R CA 1.998 57.722 56.100 -0.626 0.000 0.968 28 R CB -0.334 29.480 30.300 -0.810 0.000 0.863 28 R HN 0.699 nan 8.270 nan 0.000 0.444 29 E N 0.389 120.494 120.200 -0.158 0.000 2.047 29 E HA -0.152 4.195 4.350 -0.005 0.000 0.191 29 E C 1.804 178.395 176.600 -0.015 0.000 0.987 29 E CA 1.224 57.585 56.400 -0.065 0.000 0.799 29 E CB -0.032 29.633 29.700 -0.058 0.000 0.752 29 E HN 0.381 nan 8.360 nan 0.000 0.449 30 E N 0.331 120.488 120.200 -0.073 0.000 2.051 30 E HA -0.137 4.210 4.350 -0.005 0.000 0.192 30 E C 2.152 178.810 176.600 0.097 0.000 0.991 30 E CA 0.762 57.143 56.400 -0.032 0.000 0.799 30 E CB -0.168 29.341 29.700 -0.319 0.000 0.748 30 E HN 0.193 nan 8.360 nan 0.000 0.449 31 L N 0.708 121.869 121.223 -0.102 0.000 2.012 31 L HA -0.234 4.103 4.340 -0.005 0.000 0.210 31 L C 2.649 179.489 176.870 -0.049 0.000 1.073 31 L CA 1.168 55.795 54.840 -0.355 0.000 0.748 31 L CB -0.599 41.063 42.059 -0.662 0.000 0.891 31 L HN 0.161 nan 8.230 nan 0.000 0.431 32 A N 0.010 122.907 122.820 0.128 0.000 1.908 32 A HA -0.188 4.129 4.320 -0.005 0.000 0.218 32 A C 2.541 180.366 177.584 0.401 0.000 1.181 32 A CA 1.784 54.016 52.037 0.326 0.000 0.627 32 A CB -0.708 18.486 19.000 0.322 0.000 0.818 32 A HN 0.425 nan 8.150 nan 0.000 0.445 33 A N -0.011 122.988 122.820 0.299 0.000 1.933 33 A HA -0.080 4.237 4.320 -0.005 0.000 0.218 33 A C 1.993 179.730 177.584 0.256 0.000 1.175 33 A CA 1.639 53.852 52.037 0.294 0.000 0.628 33 A CB -0.480 18.720 19.000 0.332 0.000 0.814 33 A HN 0.423 nan 8.150 nan 0.000 0.444 34 I N 0.262 120.979 120.570 0.246 0.000 2.179 34 I HA -0.190 3.978 4.170 -0.005 0.000 0.242 34 I C 1.978 178.208 176.117 0.188 0.000 1.088 34 I CA 1.719 63.142 61.300 0.205 0.000 1.357 34 I CB -1.572 36.578 38.000 0.250 0.000 1.051 34 I HN 0.253 nan 8.210 nan 0.000 0.409 35 D N -0.053 120.515 120.400 0.279 0.000 2.221 35 D HA -0.180 4.457 4.640 -0.005 0.000 0.204 35 D C 1.988 178.253 176.300 -0.058 0.000 0.982 35 D CA 1.141 55.240 54.000 0.165 0.000 0.857 35 D CB -0.046 40.866 40.800 0.187 0.000 0.934 35 D HN 0.417 nan 8.370 nan 0.000 0.475 36 H N -1.031 118.126 119.070 0.146 0.000 2.551 36 H HA 0.189 4.742 4.556 -0.005 0.000 0.271 36 H C 1.002 176.381 175.328 0.085 0.000 0.984 36 H CA 0.087 56.198 56.048 0.105 0.000 1.164 36 H CB 0.385 30.209 29.762 0.103 0.000 1.437 36 H HN 0.091 nan 8.280 nan 0.000 0.550 37 S N 0.151 115.948 115.700 0.162 0.000 2.671 37 S HA 0.104 4.571 4.470 -0.005 0.000 0.272 37 S C 1.107 175.747 174.600 0.068 0.000 1.174 37 S CA -0.687 57.595 58.200 0.136 0.000 1.004 37 S CB 1.488 64.806 63.200 0.198 0.000 1.077 37 S HN 0.237 nan 8.310 nan 0.000 0.553 38 E N 0.309 120.567 120.200 0.097 0.000 2.511 38 E HA 0.164 4.511 4.350 -0.005 0.000 0.196 38 E C 0.749 177.303 176.600 -0.077 0.000 1.066 38 E CA 0.179 56.612 56.400 0.055 0.000 0.871 38 E CB -0.182 29.588 29.700 0.117 0.000 0.863 38 E HN 0.694 nan 8.360 nan 0.000 0.520 39 A N 0.653 123.254 122.820 -0.365 0.000 2.561 39 A HA 0.159 4.476 4.320 -0.005 0.000 0.234 39 A C 1.395 178.786 177.584 -0.322 0.000 1.055 39 A CA 0.636 52.211 52.037 -0.770 0.000 0.756 39 A CB 0.359 18.460 19.000 -1.498 0.000 0.986 39 A HN 0.293 nan 8.150 nan 0.000 0.505 40 G N -0.135 108.517 108.800 -0.246 0.000 2.813 40 G HA2 0.373 4.330 3.960 -0.005 0.000 0.209 40 G HA3 0.373 4.330 3.960 -0.005 0.000 0.209 40 G C 0.513 175.414 174.900 0.001 0.000 1.150 40 G CA 1.068 46.114 45.100 -0.089 0.000 0.785 40 G HN 1.230 nan 8.290 nan 0.000 0.535 41 S N -1.534 114.122 115.700 -0.074 0.000 2.663 41 S HA 0.603 5.070 4.470 -0.005 0.000 0.264 41 S C -2.023 172.635 174.600 0.097 0.000 1.112 41 S CA -0.780 57.443 58.200 0.039 0.000 0.823 41 S CB 0.403 63.659 63.200 0.093 0.000 1.111 41 S HN 0.732 nan 8.310 nan 0.000 0.476 42 F N 0.259 120.389 119.950 0.300 0.000 2.629 42 F HA 0.905 5.429 4.527 -0.005 0.000 0.316 42 F C -0.937 174.995 175.800 0.219 0.000 1.081 42 F CA -1.210 56.885 58.000 0.158 0.000 0.954 42 F CB 0.977 40.040 39.000 0.105 0.000 1.337 42 F HN 0.482 nan 8.300 nan 0.000 0.474 43 V N 2.000 122.214 119.914 0.499 0.000 2.555 43 V HA 0.672 4.789 4.120 -0.005 0.000 0.302 43 V C 0.063 176.344 176.094 0.312 0.000 1.038 43 V CA 0.152 62.694 62.300 0.403 0.000 0.887 43 V CB 1.701 33.605 31.823 0.134 0.000 0.991 43 V HN 1.332 nan 8.190 nan 0.000 0.434 47 G N 2.259 110.981 108.800 -0.130 0.000 2.348 47 G HA2 0.650 4.607 3.960 -0.005 0.000 0.312 47 G HA3 0.650 4.607 3.960 -0.005 0.000 0.312 47 G C 0.202 175.121 174.900 0.032 0.000 1.126 47 G CA -0.463 44.638 45.100 0.001 0.000 0.865 47 G HN 0.807 nan 8.290 nan 0.000 0.474 48 T N 0.221 114.806 114.554 0.051 0.000 2.937 48 T HA 0.357 4.704 4.350 -0.005 0.000 0.283 48 T C 1.440 176.168 174.700 0.047 0.000 1.012 48 T CA -0.727 61.390 62.100 0.030 0.000 0.997 48 T CB 1.381 70.256 68.868 0.012 0.000 1.136 48 T HN 0.244 nan 8.240 nan 0.000 0.551 49 L N 0.270 121.510 121.223 0.028 0.000 2.043 49 L HA 0.116 4.453 4.340 -0.005 0.000 0.212 49 L C 0.754 177.645 176.870 0.034 0.000 1.075 49 L CA 1.861 56.720 54.840 0.032 0.000 0.752 49 L CB -0.756 41.314 42.059 0.018 0.000 0.891 49 L HN 0.822 nan 8.230 nan 0.000 0.432 50 E N -0.859 119.355 120.200 0.024 0.000 2.299 50 E HA 0.272 4.619 4.350 -0.005 0.000 0.265 50 E C -0.649 175.960 176.600 0.015 0.000 0.911 50 E CA -0.741 55.669 56.400 0.018 0.000 0.789 50 E CB 1.213 30.917 29.700 0.007 0.000 1.246 50 E HN 0.303 nan 8.360 nan 0.000 0.427 51 E N 2.151 122.352 120.200 0.002 0.000 2.408 51 E HA 0.221 4.568 4.350 -0.005 0.000 0.259 51 E C -0.583 176.010 176.600 -0.012 0.000 1.110 51 E CA -0.100 56.295 56.400 -0.009 0.000 0.929 51 E CB 0.965 30.636 29.700 -0.047 0.000 0.971 51 E HN 0.288 nan 8.360 nan 0.000 0.438 52 R N 0.814 121.306 120.500 -0.013 0.000 2.673 52 R HA 0.412 4.749 4.340 -0.005 0.000 0.281 52 R C -0.025 176.262 176.300 -0.021 0.000 0.991 52 R CA -0.203 55.889 56.100 -0.014 0.000 0.896 52 R CB 1.880 32.176 30.300 -0.007 0.000 1.201 52 R HN 0.714 nan 8.270 nan 0.000 0.457 53 A N 1.784 124.591 122.820 -0.021 0.000 2.021 53 A HA 0.336 4.653 4.320 -0.005 0.000 0.216 53 A C 1.007 178.581 177.584 -0.016 0.000 1.163 53 A CA 1.181 53.204 52.037 -0.023 0.000 0.676 53 A CB -0.392 18.596 19.000 -0.021 0.000 0.818 53 A HN 1.021 nan 8.150 nan 0.000 0.453 54 G N -0.543 108.250 108.800 -0.011 0.000 2.632 54 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.224 54 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.224 54 G C -0.578 174.321 174.900 -0.002 0.000 1.341 54 G CA -0.174 44.923 45.100 -0.006 0.000 0.880 54 G HN 0.537 nan 8.290 nan 0.000 0.566 55 N N 2.052 120.755 118.700 0.004 0.000 2.463 55 N HA 0.598 5.335 4.740 -0.005 0.000 0.270 55 N C -2.008 173.508 175.510 0.010 0.000 1.205 55 N CA -0.910 52.144 53.050 0.008 0.000 0.974 55 N CB 0.525 39.020 38.487 0.013 0.000 1.197 55 N HN 0.513 nan 8.380 nan 0.000 0.504 56 P HA 0.016 nan 4.420 nan 0.000 0.269 56 P C -0.544 176.767 177.300 0.017 0.000 1.215 56 P CA 0.016 63.123 63.100 0.010 0.000 0.780 56 P CB 0.731 32.436 31.700 0.009 0.000 0.898 57 Q N 1.595 121.405 119.800 0.017 0.000 2.221 57 Q HA 0.404 4.741 4.340 -0.005 0.000 0.242 57 Q C -1.742 174.272 176.000 0.024 0.000 0.940 57 Q CA -1.500 54.318 55.803 0.026 0.000 0.896 57 Q CB -0.069 28.683 28.738 0.023 0.000 1.226 57 Q HN 0.456 nan 8.270 nan 0.000 0.463 58 P HA 0.259 nan 4.420 nan 0.000 0.279 58 P C -0.582 176.749 177.300 0.053 0.000 1.239 58 P CA -0.270 62.860 63.100 0.050 0.000 0.789 58 P CB 0.773 32.506 31.700 0.054 0.000 0.933 59 R N 0.539 121.087 120.500 0.080 0.000 2.535 59 R HA 0.336 4.673 4.340 -0.005 0.000 0.323 59 R C -0.442 175.931 176.300 0.122 0.000 0.979 59 R CA -0.487 55.659 56.100 0.075 0.000 1.120 59 R CB -0.001 30.339 30.300 0.067 0.000 1.306 59 R HN 0.419 nan 8.270 nan 0.000 0.540 60 Y N 0.624 120.913 120.300 -0.018 0.000 2.482 60 Y HA 0.658 5.205 4.550 -0.005 0.000 0.334 60 Y C -1.879 174.001 175.900 -0.034 0.000 1.091 60 Y CA -1.183 56.889 58.100 -0.048 0.000 1.027 60 Y CB 2.110 40.527 38.460 -0.072 0.000 1.306 60 Y HN 0.106 nan 8.280 nan 0.000 0.446 61 A N 4.632 127.119 122.820 -0.556 0.000 2.549 61 A HA 0.620 4.937 4.320 -0.005 0.000 0.297 61 A C -1.679 175.625 177.584 -0.467 0.000 1.061 61 A CA -0.816 51.047 52.037 -0.290 0.000 0.690 61 A CB 1.487 20.403 19.000 -0.140 0.000 1.287 61 A HN 0.691 nan 8.150 nan 0.000 0.402 62 D N 0.452 120.772 120.400 -0.133 0.000 2.332 62 D HA 0.735 5.372 4.640 -0.005 0.000 0.252 62 D C -0.178 176.111 176.300 -0.019 0.000 1.050 62 D CA 0.372 54.339 54.000 -0.055 0.000 0.970 62 D CB 1.924 42.790 40.800 0.110 0.000 1.141 62 D HN 0.448 nan 8.370 nan 0.000 0.485 63 T N 0.117 114.681 114.554 0.017 0.000 2.841 63 T HA 0.160 4.507 4.350 -0.005 0.000 0.296 63 T C 1.043 175.754 174.700 0.019 0.000 1.166 63 T CA -0.695 61.430 62.100 0.042 0.000 1.007 63 T CB 1.888 70.835 68.868 0.131 0.000 1.253 63 T HN 0.114 nan 8.240 nan 0.000 0.511 64 K N 0.780 121.183 120.400 0.004 0.000 2.209 64 K HA 0.072 4.389 4.320 -0.005 0.000 0.204 64 K C 1.576 178.125 176.600 -0.085 0.000 1.048 64 K CA 1.155 57.425 56.287 -0.027 0.000 0.940 64 K CB -0.094 32.391 32.500 -0.026 0.000 0.729 64 K HN 0.430 nan 8.250 nan 0.000 0.451 65 L N -1.202 119.924 121.223 -0.162 0.000 2.515 65 L HA 0.147 4.484 4.340 -0.005 0.000 0.223 65 L C 1.327 177.960 176.870 -0.395 0.000 1.079 65 L CA 0.283 54.877 54.840 -0.411 0.000 0.857 65 L CB 0.456 42.002 42.059 -0.855 0.000 1.050 65 L HN 0.246 nan 8.230 nan 0.000 0.476 66 G N -0.601 108.137 108.800 -0.103 0.000 2.565 66 G HA2 0.318 4.275 3.960 -0.005 0.000 0.142 66 G HA3 0.318 4.275 3.960 -0.005 0.000 0.142 66 G C -1.398 173.572 174.900 0.117 0.000 1.181 66 G CA 0.436 45.586 45.100 0.082 0.000 1.066 66 G HN 0.071 nan 8.290 nan 0.000 0.530 67 S N -1.268 114.490 115.700 0.096 0.000 2.618 67 S HA 0.811 5.278 4.470 -0.005 0.000 0.277 67 S C -1.216 173.267 174.600 -0.195 0.000 1.138 67 S CA -0.617 57.487 58.200 -0.159 0.000 0.844 67 S CB 2.084 65.110 63.200 -0.290 0.000 1.127 67 S HN 1.437 nan 8.310 nan 0.000 0.474 68 I N 2.020 122.372 120.570 -0.363 0.000 2.582 68 I HA 0.569 4.736 4.170 -0.005 0.000 0.292 68 I C -1.775 174.156 176.117 -0.311 0.000 1.066 68 I CA -0.606 60.534 61.300 -0.267 0.000 1.053 68 I CB 1.741 39.607 38.000 -0.223 0.000 1.241 68 I HN 1.041 nan 8.210 nan 0.000 0.421 69 N N 4.141 122.750 118.700 -0.152 0.000 2.396 69 N HA 0.282 5.019 4.740 -0.005 0.000 0.275 69 N C -1.970 173.536 175.510 -0.006 0.000 1.218 69 N CA -0.543 52.471 53.050 -0.058 0.000 0.812 69 N CB 2.265 40.785 38.487 0.056 0.000 1.592 69 N HN 0.394 nan 8.380 nan 0.000 0.480 70 S N 1.879 117.592 115.700 0.022 0.000 2.293 70 S HA 0.229 4.696 4.470 -0.005 0.000 0.154 70 S C 0.901 175.521 174.600 0.032 0.000 1.602 70 S CA -0.628 57.587 58.200 0.025 0.000 1.260 70 S CB -0.034 63.182 63.200 0.027 0.000 1.270 70 S HN 0.535 nan 8.310 nan 0.000 0.416 71 M N 1.587 121.208 119.600 0.036 0.000 2.132 71 M HA 0.165 4.642 4.480 -0.005 0.000 0.263 71 M C 1.847 178.157 176.300 0.016 0.000 1.065 71 M CA 1.680 57.000 55.300 0.034 0.000 1.122 71 M CB -1.516 31.105 32.600 0.035 0.000 1.365 71 M HN 0.941 nan 8.290 nan 0.000 0.411 72 G N 0.903 109.707 108.800 0.008 0.000 2.149 72 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.235 72 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.235 72 G C 0.333 175.229 174.900 -0.006 0.000 1.018 72 G CA 0.144 45.244 45.100 -0.001 0.000 0.728 72 G HN 0.515 nan 8.290 nan 0.000 0.508 73 L N -1.751 119.467 121.223 -0.008 0.000 3.601 73 L HA -0.122 4.215 4.340 -0.005 0.000 0.469 73 L C -1.448 175.415 176.870 -0.012 0.000 1.294 73 L CA 0.483 55.314 54.840 -0.015 0.000 0.829 73 L CB -1.198 40.849 42.059 -0.020 0.000 1.628 73 L HN 0.410 nan 8.230 nan 0.000 0.868 74 P HA 0.170 nan 4.420 nan 0.000 0.276 74 P C -0.554 176.743 177.300 -0.005 0.000 1.235 74 P CA 0.284 63.377 63.100 -0.011 0.000 0.772 74 P CB 1.165 32.857 31.700 -0.013 0.000 0.871 75 N N 2.445 121.151 118.700 0.011 0.000 3.127 75 N HA 0.084 4.821 4.740 -0.005 0.000 0.239 75 N C -0.385 175.156 175.510 0.051 0.000 1.407 75 N CA -0.724 52.374 53.050 0.080 0.000 0.891 75 N CB 0.533 39.080 38.487 0.101 0.000 1.447 75 N HN 0.102 nan 8.380 nan 0.000 0.507 76 L N 0.364 121.606 121.223 0.031 0.000 2.627 76 L HA 0.309 4.646 4.340 -0.005 0.000 0.232 76 L C 1.036 177.818 176.870 -0.147 0.000 1.150 76 L CA 0.619 55.276 54.840 -0.304 0.000 0.917 76 L CB -1.065 40.362 42.059 -1.054 0.000 1.104 76 L HN 0.979 nan 8.230 nan 0.000 0.445 77 G N 0.068 108.926 108.800 0.097 0.000 2.719 77 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.686 77 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.686 77 G C 0.110 175.153 174.900 0.238 0.000 1.201 77 G CA -0.314 44.858 45.100 0.120 0.000 0.768 77 G HN -0.031 nan 8.290 nan 0.000 0.629 78 I N 1.471 122.165 120.570 0.207 0.000 2.163 78 I HA -0.131 4.036 4.170 -0.005 0.000 0.243 78 I C 2.254 178.493 176.117 0.204 0.000 1.085 78 I CA 2.534 63.979 61.300 0.241 0.000 1.347 78 I CB -0.693 37.390 38.000 0.138 0.000 1.044 78 I HN 0.686 nan 8.210 nan 0.000 0.408 79 N N -0.944 117.831 118.700 0.125 0.000 2.132 79 N HA -0.317 4.420 4.740 -0.005 0.000 0.191 79 N C 1.899 177.447 175.510 0.064 0.000 1.015 79 N CA 1.927 55.028 53.050 0.084 0.000 0.864 79 N CB -0.511 38.013 38.487 0.061 0.000 1.006 79 N HN 0.551 nan 8.380 nan 0.000 0.430 80 Y N 0.211 120.437 120.300 -0.124 0.000 2.097 80 Y HA -0.310 4.237 4.550 -0.005 0.000 0.282 80 Y C 1.547 177.275 175.900 -0.285 0.000 1.152 80 Y CA 1.648 59.575 58.100 -0.289 0.000 1.136 80 Y CB -0.329 37.812 38.460 -0.532 0.000 0.975 80 Y HN 0.127 nan 8.280 nan 0.000 0.498 81 Y N -1.101 119.314 120.300 0.193 0.000 2.263 81 Y HA -0.147 4.400 4.550 -0.005 0.000 0.292 81 Y C 2.212 178.120 175.900 0.013 0.000 1.130 81 Y CA 0.949 59.118 58.100 0.116 0.000 1.179 81 Y CB -0.889 37.660 38.460 0.147 0.000 0.998 81 Y HN 0.230 nan 8.280 nan 0.000 0.532 82 L N 0.611 121.904 121.223 0.116 0.000 1.989 82 L HA -0.217 4.120 4.340 -0.005 0.000 0.211 82 L C 1.692 178.546 176.870 -0.028 0.000 1.071 82 L CA 1.991 56.822 54.840 -0.016 0.000 0.749 82 L CB -0.911 41.169 42.059 0.036 0.000 0.890 82 L HN 0.089 nan 8.230 nan 0.000 0.431 83 D N -1.444 118.955 120.400 -0.001 0.000 2.123 83 D HA -0.271 4.366 4.640 -0.005 0.000 0.196 83 D C 2.066 178.377 176.300 0.018 0.000 0.992 83 D CA 1.735 55.734 54.000 -0.001 0.000 0.833 83 D CB -0.439 40.345 40.800 -0.027 0.000 0.954 83 D HN 0.474 nan 8.370 nan 0.000 0.455 84 Y N 1.718 121.923 120.300 -0.159 0.000 2.145 84 Y HA -0.207 4.340 4.550 -0.005 0.000 0.286 84 Y C 2.257 178.153 175.900 -0.006 0.000 1.145 84 Y CA 1.394 59.414 58.100 -0.134 0.000 1.148 84 Y CB -0.465 37.851 38.460 -0.240 0.000 0.981 84 Y HN -0.050 nan 8.280 nan 0.000 0.507 85 V N -3.649 116.199 119.914 -0.110 0.000 2.591 85 V HA -0.129 3.988 4.120 -0.005 0.000 0.249 85 V C 2.023 178.136 176.094 0.032 0.000 1.053 85 V CA 2.074 64.302 62.300 -0.119 0.000 1.068 85 V CB -1.412 30.313 31.823 -0.164 0.000 0.689 85 V HN 0.357 nan 8.190 nan 0.000 0.462 86 T N 1.137 115.714 114.554 0.038 0.000 2.684 86 T HA -0.237 4.110 4.350 -0.005 0.000 0.267 86 T C 1.825 176.572 174.700 0.078 0.000 1.036 86 T CA 2.317 64.513 62.100 0.160 0.000 1.148 86 T CB -0.328 68.610 68.868 0.118 0.000 0.863 86 T HN 0.853 nan 8.240 nan 0.000 0.436 87 E N 0.791 121.001 120.200 0.017 0.000 2.150 87 E HA -0.077 4.270 4.350 -0.005 0.000 0.193 87 E C 2.087 178.675 176.600 -0.020 0.000 0.985 87 E CA 0.723 57.127 56.400 0.006 0.000 0.814 87 E CB -0.268 29.445 29.700 0.022 0.000 0.752 87 E HN 0.458 nan 8.360 nan 0.000 0.466 88 L N 0.623 121.794 121.223 -0.087 0.000 2.275 88 L HA -0.132 4.205 4.340 -0.005 0.000 0.215 88 L C 2.659 179.529 176.870 0.001 0.000 1.119 88 L CA 0.809 55.611 54.840 -0.064 0.000 0.790 88 L CB -0.350 41.638 42.059 -0.118 0.000 0.919 88 L HN 0.234 nan 8.230 nan 0.000 0.443 89 Q N 0.326 120.142 119.800 0.027 0.000 2.096 89 Q HA -0.240 4.097 4.340 -0.005 0.000 0.204 89 Q C 2.171 178.170 176.000 -0.002 0.000 0.982 89 Q CA 1.617 57.429 55.803 0.017 0.000 0.850 89 Q CB -0.016 28.748 28.738 0.043 0.000 0.901 89 Q HN 0.504 nan 8.270 nan 0.000 0.422 90 K N 0.640 121.045 120.400 0.008 0.000 2.026 90 K HA -0.105 4.212 4.320 -0.005 0.000 0.208 90 K C 0.778 177.379 176.600 0.001 0.000 1.048 90 K CA 0.725 57.015 56.287 0.004 0.000 0.929 90 K CB -0.084 32.423 32.500 0.012 0.000 0.713 90 K HN 0.283 nan 8.250 nan 0.000 0.439 91 Q N 1.863 121.666 119.800 0.006 0.000 2.414 91 Q HA 0.018 4.355 4.340 -0.005 0.000 0.288 91 Q C -2.243 173.755 176.000 -0.003 0.000 1.086 91 Q CA -1.224 54.584 55.803 0.010 0.000 0.943 91 Q CB -0.104 28.648 28.738 0.023 0.000 1.282 91 Q HN 0.129 nan 8.270 nan 0.000 0.438 92 P HA 0.061 nan 4.420 nan 0.000 0.281 92 P C -0.665 176.628 177.300 -0.012 0.000 1.249 92 P CA -0.116 62.978 63.100 -0.009 0.000 0.810 92 P CB 0.773 32.473 31.700 -0.001 0.000 1.008 93 D N -1.983 118.401 120.400 -0.026 0.000 3.046 93 D HA -0.140 4.497 4.640 -0.005 0.000 0.210 93 D C -0.035 176.231 176.300 -0.056 0.000 1.124 93 D CA 1.382 55.362 54.000 -0.032 0.000 0.986 93 D CB -2.076 38.719 40.800 -0.009 0.000 1.118 93 D HN 0.580 nan 8.370 nan 0.000 0.416 94 S N 0.176 115.838 115.700 -0.063 0.000 2.525 94 S HA 0.216 4.683 4.470 -0.005 0.000 0.285 94 S C 0.458 174.948 174.600 -0.184 0.000 1.283 94 S CA -0.281 57.866 58.200 -0.089 0.000 1.072 94 S CB 1.439 64.599 63.200 -0.067 0.000 0.867 94 S HN 0.118 nan 8.310 nan 0.000 0.492 95 K N 2.957 123.204 120.400 -0.254 0.000 2.258 95 K HA 0.151 4.468 4.320 -0.005 0.000 0.264 95 K C 0.104 176.255 176.600 -0.748 0.000 1.007 95 K CA -0.295 55.751 56.287 -0.402 0.000 0.941 95 K CB 0.305 32.625 32.500 -0.299 0.000 0.966 95 K HN 0.675 nan 8.250 nan 0.000 0.480 96 N N 0.785 119.119 118.700 -0.609 0.000 2.530 96 N HA 0.108 4.845 4.740 -0.005 0.000 0.273 96 N C -0.815 174.296 175.510 -0.665 0.000 1.173 96 N CA 0.025 52.702 53.050 -0.621 0.000 0.967 96 N CB 0.536 38.667 38.487 -0.594 0.000 1.109 96 N HN 0.423 nan 8.380 nan 0.000 0.453 97 H N -0.158 118.733 119.070 -0.297 0.000 2.864 97 H HA 0.505 5.058 4.556 -0.005 0.000 0.354 97 H C -1.180 174.010 175.328 -0.231 0.000 1.208 97 H CA -0.757 55.110 56.048 -0.301 0.000 1.191 97 H CB 1.251 30.642 29.762 -0.618 0.000 1.889 97 H HN 0.330 nan 8.280 nan 0.000 0.574 98 F N 1.178 121.195 119.950 0.112 0.000 2.467 98 F HA 0.267 4.791 4.527 -0.005 0.000 0.336 98 F C -0.738 175.171 175.800 0.181 0.000 1.123 98 F CA -0.781 57.300 58.000 0.135 0.000 0.964 98 F CB 1.371 40.406 39.000 0.058 0.000 1.136 98 F HN 0.179 nan 8.300 nan 0.000 0.447 99 L N 3.734 125.141 121.223 0.307 0.000 2.259 99 L HA 0.455 4.792 4.340 -0.005 0.000 0.288 99 L C 0.084 177.056 176.870 0.170 0.000 1.051 99 L CA 0.112 55.055 54.840 0.172 0.000 0.824 99 L CB 0.639 42.704 42.059 0.011 0.000 1.206 99 L HN 0.538 nan 8.230 nan 0.000 0.429 100 S N 5.823 121.589 115.700 0.110 0.000 2.513 100 S HA 0.781 5.248 4.470 -0.005 0.000 0.276 100 S C -0.549 174.047 174.600 -0.007 0.000 1.254 100 S CA -0.559 57.675 58.200 0.058 0.000 1.053 100 S CB 0.244 63.458 63.200 0.024 0.000 0.958 100 S HN 0.617 nan 8.310 nan 0.000 0.491 101 L N 3.045 124.262 121.223 -0.010 0.000 2.540 101 L HA 1.004 5.341 4.340 -0.005 0.000 0.256 101 L C -1.020 175.817 176.870 -0.054 0.000 1.001 101 L CA -1.026 53.798 54.840 -0.028 0.000 0.843 101 L CB 1.576 43.631 42.059 -0.007 0.000 1.436 101 L HN 0.465 nan 8.230 nan 0.000 0.410 102 V N -0.547 119.336 119.914 -0.053 0.000 3.108 102 V HA 0.827 4.944 4.120 -0.005 0.000 0.287 102 V C -0.196 175.863 176.094 -0.058 0.000 1.436 102 V CA 0.303 62.560 62.300 -0.073 0.000 1.001 102 V CB 2.229 34.008 31.823 -0.073 0.000 1.141 102 V HN 1.295 nan 8.190 nan 0.000 0.443 103 G N 3.884 112.640 108.800 -0.073 0.000 2.476 103 G HA2 0.496 4.453 3.960 -0.005 0.000 0.286 103 G HA3 0.496 4.453 3.960 -0.005 0.000 0.286 103 G C 0.508 175.377 174.900 -0.050 0.000 1.177 103 G CA -0.632 44.435 45.100 -0.056 0.000 0.870 103 G HN 0.657 nan 8.290 nan 0.000 0.528 104 M N 0.344 119.923 119.600 -0.035 0.000 2.562 104 M HA 0.089 4.566 4.480 -0.005 0.000 0.257 104 M C 1.018 177.299 176.300 -0.032 0.000 1.099 104 M CA 0.429 55.711 55.300 -0.031 0.000 1.099 104 M CB -1.125 31.462 32.600 -0.021 0.000 1.427 104 M HN 0.605 nan 8.290 nan 0.000 0.489 105 S N -2.195 113.483 115.700 -0.036 0.000 2.579 105 S HA 0.515 4.982 4.470 -0.005 0.000 0.272 105 S C -2.506 172.063 174.600 -0.053 0.000 1.141 105 S CA -1.170 57.011 58.200 -0.032 0.000 0.843 105 S CB 2.191 65.382 63.200 -0.015 0.000 1.122 105 S HN -0.213 nan 8.310 nan 0.000 0.468 106 P HA -0.118 nan 4.420 nan 0.000 0.216 106 P C 0.909 178.161 177.300 -0.080 0.000 1.153 106 P CA 1.589 64.630 63.100 -0.099 0.000 0.858 106 P CB -0.034 31.649 31.700 -0.027 0.000 0.789 107 E N -0.311 119.904 120.200 0.024 0.000 2.085 107 E HA -0.219 4.128 4.350 -0.005 0.000 0.194 107 E C 2.049 178.672 176.600 0.037 0.000 0.994 107 E CA 1.197 57.645 56.400 0.080 0.000 0.801 107 E CB -0.812 28.922 29.700 0.056 0.000 0.743 107 E HN 0.434 nan 8.360 nan 0.000 0.453 108 E N 0.133 120.330 120.200 -0.006 0.000 2.106 108 E HA -0.171 4.176 4.350 -0.005 0.000 0.192 108 E C 1.594 178.171 176.600 -0.038 0.000 0.984 108 E CA 1.463 57.854 56.400 -0.014 0.000 0.806 108 E CB 0.047 29.736 29.700 -0.018 0.000 0.750 108 E HN 0.197 nan 8.360 nan 0.000 0.458 109 T N -0.397 114.096 114.554 -0.101 0.000 2.746 109 T HA -0.162 4.185 4.350 -0.005 0.000 0.267 109 T C 1.340 175.956 174.700 -0.140 0.000 1.039 109 T CA 1.740 63.741 62.100 -0.166 0.000 1.142 109 T CB -0.401 68.301 68.868 -0.277 0.000 0.866 109 T HN 0.416 nan 8.240 nan 0.000 0.444 110 H N 0.256 119.321 119.070 -0.008 0.000 2.357 110 H HA -0.019 4.534 4.556 -0.005 0.000 0.301 110 H C 2.637 177.927 175.328 -0.063 0.000 1.082 110 H CA 1.458 57.507 56.048 0.002 0.000 1.342 110 H CB -0.162 29.594 29.762 -0.011 0.000 1.389 110 H HN 0.206 nan 8.280 nan 0.000 0.511 111 T N 0.810 115.403 114.554 0.065 0.000 2.720 111 T HA -0.161 4.186 4.350 -0.005 0.000 0.268 111 T C 2.074 176.791 174.700 0.028 0.000 1.037 111 T CA 1.416 63.527 62.100 0.019 0.000 1.144 111 T CB -0.218 68.659 68.868 0.015 0.000 0.864 111 T HN 0.255 nan 8.240 nan 0.000 0.444 112 I N 0.373 120.960 120.570 0.029 0.000 2.142 112 I HA -0.059 4.108 4.170 -0.005 0.000 0.240 112 I C 1.339 177.505 176.117 0.082 0.000 1.078 112 I CA 0.732 62.058 61.300 0.042 0.000 1.343 112 I CB -0.502 37.507 38.000 0.014 0.000 1.046 112 I HN 0.161 nan 8.210 nan 0.000 0.405 116 V N 1.308 121.365 119.914 0.239 0.000 2.343 116 V HA -0.222 3.895 4.120 -0.005 0.000 0.247 116 V C 2.066 178.329 176.094 0.282 0.000 1.051 116 V CA 2.647 65.132 62.300 0.310 0.000 1.036 116 V CB -0.701 31.384 31.823 0.437 0.000 0.654 116 V HN 0.472 nan 8.190 nan 0.000 0.451 117 E N 1.177 121.565 120.200 0.312 0.000 2.085 117 E HA -0.196 4.151 4.350 -0.005 0.000 0.194 117 E C 2.027 178.667 176.600 0.067 0.000 0.994 117 E CA 1.803 58.264 56.400 0.102 0.000 0.801 117 E CB -0.456 29.368 29.700 0.207 0.000 0.743 117 E HN 0.535 nan 8.360 nan 0.000 0.453 118 A N 0.281 123.159 122.820 0.096 0.000 2.119 118 A HA 0.087 4.404 4.320 -0.005 0.000 0.216 118 A C 1.519 179.143 177.584 0.065 0.000 1.152 118 A CA 0.736 52.811 52.037 0.063 0.000 0.708 118 A CB -0.603 18.430 19.000 0.054 0.000 0.805 118 A HN 0.379 nan 8.150 nan 0.000 0.460 119 S N -0.951 114.805 115.700 0.094 0.000 2.625 119 S HA 0.322 4.789 4.470 -0.005 0.000 0.262 119 S C 0.611 175.267 174.600 0.093 0.000 1.223 119 S CA 0.077 58.338 58.200 0.101 0.000 0.993 119 S CB 0.536 63.821 63.200 0.142 0.000 1.051 119 S HN 0.060 nan 8.310 nan 0.000 0.562 120 K N -0.933 119.530 120.400 0.105 0.000 2.374 120 K HA 0.318 4.635 4.320 -0.005 0.000 0.196 120 K C -0.477 176.195 176.600 0.119 0.000 1.023 120 K CA -0.161 56.176 56.287 0.084 0.000 1.103 120 K CB -0.526 32.014 32.500 0.067 0.000 0.848 120 K HN 0.589 nan 8.250 nan 0.000 0.528 121 Y N 1.559 121.878 120.300 0.031 0.000 2.526 121 Y HA -0.036 4.511 4.550 -0.005 0.000 0.330 121 Y C 0.710 176.626 175.900 0.027 0.000 1.156 121 Y CA 0.653 58.773 58.100 0.034 0.000 1.419 121 Y CB 0.747 39.243 38.460 0.060 0.000 1.250 121 Y HN 0.074 nan 8.280 nan 0.000 0.540 122 Q N 4.169 123.633 119.800 -0.561 0.000 2.140 122 Q HA 0.252 4.589 4.340 -0.005 0.000 0.227 122 Q C 0.655 176.346 176.000 -0.514 0.000 0.798 122 Q CA 0.392 55.963 55.803 -0.387 0.000 0.987 122 Q CB 1.033 29.674 28.738 -0.163 0.000 1.161 122 Q HN 0.907 nan 8.270 nan 0.000 0.480 123 G N 0.520 108.540 108.800 -1.299 0.000 2.535 123 G HA2 0.469 4.426 3.960 -0.005 0.000 0.282 123 G HA3 0.469 4.426 3.960 -0.005 0.000 0.282 123 G C -0.212 174.290 174.900 -0.663 0.000 1.350 123 G CA -0.607 43.882 45.100 -1.018 0.000 1.039 123 G HN 0.112 nan 8.290 nan 0.000 0.509 124 L N -0.493 120.328 121.223 -0.669 0.000 2.426 124 L HA 0.334 4.671 4.340 -0.005 0.000 0.271 124 L C -0.074 176.865 176.870 0.115 0.000 1.169 124 L CA -0.264 54.361 54.840 -0.359 0.000 0.836 124 L CB 1.241 42.771 42.059 -0.882 0.000 1.112 124 L HN 0.034 nan 8.230 nan 0.000 0.465 125 V N 2.484 122.574 119.914 0.293 0.000 2.604 125 V HA 0.339 4.456 4.120 -0.005 0.000 0.305 125 V C -0.292 176.009 176.094 0.344 0.000 1.043 125 V CA -0.678 61.827 62.300 0.340 0.000 0.888 125 V CB 1.821 33.848 31.823 0.340 0.000 0.995 125 V HN 0.760 nan 8.190 nan 0.000 0.429 126 E N 3.654 124.043 120.200 0.316 0.000 2.141 126 E HA 0.444 4.791 4.350 -0.005 0.000 0.259 126 E C -1.360 175.270 176.600 0.050 0.000 0.883 126 E CA -0.811 55.747 56.400 0.263 0.000 0.744 126 E CB 1.593 31.548 29.700 0.424 0.000 1.150 126 E HN 0.588 nan 8.360 nan 0.000 0.420 127 L N 5.145 126.320 121.223 -0.080 0.000 2.313 127 L HA 0.325 4.662 4.340 -0.005 0.000 0.282 127 L C -0.611 176.195 176.870 -0.107 0.000 1.092 127 L CA -0.177 54.584 54.840 -0.132 0.000 0.831 127 L CB 0.796 42.720 42.059 -0.226 0.000 1.159 127 L HN 0.452 nan 8.230 nan 0.000 0.442 128 N N 5.124 123.774 118.700 -0.083 0.000 2.415 128 N HA 0.159 4.896 4.740 -0.005 0.000 0.246 128 N C 0.131 175.590 175.510 -0.084 0.000 1.078 128 N CA 0.028 53.036 53.050 -0.070 0.000 0.942 128 N CB 0.435 38.890 38.487 -0.055 0.000 1.140 128 N HN 0.813 nan 8.380 nan 0.000 0.501 129 L N 1.451 122.624 121.223 -0.084 0.000 2.628 129 L HA 0.181 4.518 4.340 -0.005 0.000 0.229 129 L C 0.340 177.157 176.870 -0.088 0.000 1.137 129 L CA 0.075 54.873 54.840 -0.071 0.000 0.909 129 L CB 0.109 42.149 42.059 -0.033 0.000 1.137 129 L HN 0.368 nan 8.230 nan 0.000 0.470 130 S N 0.896 116.532 115.700 -0.108 0.000 3.965 130 S HA 0.215 4.682 4.470 -0.005 0.000 0.195 130 S C 0.063 174.594 174.600 -0.113 0.000 1.449 130 S CA -0.671 57.438 58.200 -0.152 0.000 0.965 130 S CB -0.408 62.708 63.200 -0.140 0.000 1.459 130 S HN 0.468 nan 8.310 nan 0.000 0.476 131 C N -0.454 118.786 119.300 -0.101 0.000 2.971 131 C HA 0.820 5.277 4.460 -0.005 0.000 0.310 131 C C -3.193 171.756 174.990 -0.068 0.000 1.285 131 C CA -2.908 56.064 59.018 -0.077 0.000 1.593 131 C CB 0.715 28.412 27.740 -0.072 0.000 2.076 131 C HN 0.230 nan 8.230 nan 0.000 0.472 132 P HA 0.227 nan 4.420 nan 0.000 0.268 132 P C -0.409 176.869 177.300 -0.037 0.000 1.205 132 P CA 0.548 63.622 63.100 -0.043 0.000 0.771 132 P CB 0.474 32.152 31.700 -0.036 0.000 0.858 133 N N 0.965 119.647 118.700 -0.029 0.000 2.879 133 N HA 0.341 5.078 4.740 -0.005 0.000 0.329 133 N C -0.836 174.665 175.510 -0.014 0.000 1.337 133 N CA -0.667 52.372 53.050 -0.018 0.000 0.844 133 N CB 0.910 39.390 38.487 -0.012 0.000 1.236 133 N HN 0.105 nan 8.380 nan 0.000 0.601 134 V N -0.228 119.682 119.914 -0.007 0.000 3.003 134 V HA 0.495 4.612 4.120 -0.005 0.000 0.305 134 V C -2.028 174.061 176.094 -0.008 0.000 1.078 134 V CA -1.314 60.983 62.300 -0.005 0.000 1.083 134 V CB -0.431 31.393 31.823 0.002 0.000 1.039 134 V HN 0.548 nan 8.190 nan 0.000 0.481 135 P HA 0.383 nan 4.420 nan 0.000 0.266 135 P C 0.536 177.830 177.300 -0.010 0.000 1.186 135 P CA 2.017 65.111 63.100 -0.012 0.000 0.767 135 P CB -0.132 31.561 31.700 -0.011 0.000 0.820 139 Q N -0.048 119.737 119.800 -0.026 0.000 2.354 139 Q HA 0.130 4.467 4.340 -0.005 0.000 0.310 139 Q C 0.768 176.722 176.000 -0.076 0.000 1.104 139 Q CA -0.079 55.665 55.803 -0.098 0.000 0.968 139 Q CB 0.801 29.407 28.738 -0.221 0.000 1.251 139 Q HN 0.353 nan 8.270 nan 0.000 0.411 140 I N 1.386 121.920 120.570 -0.060 0.000 2.208 140 I HA -0.327 3.840 4.170 -0.005 0.000 0.245 140 I C 2.148 178.295 176.117 0.050 0.000 1.097 140 I CA 1.652 62.948 61.300 -0.006 0.000 1.363 140 I CB -0.488 37.505 38.000 -0.011 0.000 1.051 140 I HN 0.940 nan 8.210 nan 0.000 0.413 141 A N -0.698 122.143 122.820 0.034 0.000 2.216 141 A HA -0.165 4.152 4.320 -0.005 0.000 0.214 141 A C 1.602 179.366 177.584 0.299 0.000 1.160 141 A CA 1.034 53.194 52.037 0.205 0.000 0.725 141 A CB -0.515 18.581 19.000 0.159 0.000 0.784 141 A HN 0.454 nan 8.150 nan 0.000 0.472 142 Y N -0.596 119.673 120.300 -0.052 0.000 2.468 142 Y HA 0.213 4.760 4.550 -0.005 0.000 0.268 142 Y C 0.044 175.714 175.900 -0.382 0.000 1.177 142 Y CA -0.882 57.079 58.100 -0.232 0.000 1.265 142 Y CB 0.142 38.508 38.460 -0.158 0.000 1.103 142 Y HN 0.335 nan 8.280 nan 0.000 0.522 143 D N -0.576 119.770 120.400 -0.091 0.000 2.404 143 D HA 0.148 4.785 4.640 -0.005 0.000 0.267 143 D C 0.487 176.809 176.300 0.037 0.000 1.194 143 D CA -0.360 53.590 54.000 -0.083 0.000 0.910 143 D CB -0.128 40.673 40.800 0.002 0.000 1.090 143 D HN -0.176 nan 8.370 nan 0.000 0.511 144 F N 1.353 121.345 119.950 0.070 0.000 2.171 144 F HA -0.044 4.481 4.527 -0.004 0.000 0.300 144 F C 2.283 178.118 175.800 0.059 0.000 1.090 144 F CA 0.881 58.913 58.000 0.054 0.000 1.293 144 F CB -0.457 38.541 39.000 -0.004 0.000 1.013 144 F HN 0.472 nan 8.300 nan 0.000 0.486 145 E N -0.079 120.254 120.200 0.223 0.000 2.058 145 E HA -0.198 4.149 4.350 -0.005 0.000 0.194 145 E C 1.959 178.641 176.600 0.137 0.000 0.997 145 E CA 2.027 58.518 56.400 0.151 0.000 0.801 145 E CB -0.094 29.668 29.700 0.103 0.000 0.746 145 E HN 0.297 nan 8.360 nan 0.000 0.450 146 T N -0.059 114.566 114.554 0.118 0.000 2.821 146 T HA -0.096 4.251 4.350 -0.005 0.000 0.267 146 T C 1.869 176.641 174.700 0.119 0.000 1.046 146 T CA 1.504 63.663 62.100 0.098 0.000 1.139 146 T CB -0.393 68.514 68.868 0.065 0.000 0.871 146 T HN 0.215 nan 8.240 nan 0.000 0.454 147 T N 1.646 116.304 114.554 0.173 0.000 2.684 147 T HA -0.158 4.189 4.350 -0.005 0.000 0.267 147 T C 1.809 176.628 174.700 0.198 0.000 1.036 147 T CA 1.729 63.957 62.100 0.213 0.000 1.148 147 T CB -0.523 68.565 68.868 0.366 0.000 0.863 147 T HN 0.457 nan 8.240 nan 0.000 0.436 148 D N 0.490 121.023 120.400 0.221 0.000 2.117 148 D HA -0.136 4.501 4.640 -0.005 0.000 0.197 148 D C 2.250 178.652 176.300 0.170 0.000 0.987 148 D CA 1.226 55.367 54.000 0.235 0.000 0.829 148 D CB -0.210 40.723 40.800 0.222 0.000 0.961 148 D HN 0.449 nan 8.370 nan 0.000 0.460 149 Q N -0.140 119.742 119.800 0.137 0.000 2.050 149 Q HA -0.160 4.177 4.340 -0.005 0.000 0.202 149 Q C 2.122 178.178 176.000 0.094 0.000 0.980 149 Q CA 1.178 57.050 55.803 0.115 0.000 0.840 149 Q CB -0.081 28.720 28.738 0.104 0.000 0.898 149 Q HN 0.329 nan 8.270 nan 0.000 0.424 150 I N 1.137 121.748 120.570 0.069 0.000 2.142 150 I HA -0.293 3.874 4.170 -0.005 0.000 0.240 150 I C 2.520 178.610 176.117 -0.045 0.000 1.078 150 I CA 1.184 62.505 61.300 0.034 0.000 1.343 150 I CB -1.236 36.737 38.000 -0.044 0.000 1.046 150 I HN 0.335 nan 8.210 nan 0.000 0.405 151 L N -0.046 121.093 121.223 -0.140 0.000 2.046 151 L HA -0.222 4.115 4.340 -0.005 0.000 0.208 151 L C 2.798 179.412 176.870 -0.427 0.000 1.077 151 L CA 1.388 56.008 54.840 -0.366 0.000 0.747 151 L CB -0.631 41.123 42.059 -0.508 0.000 0.896 151 L HN 0.247 nan 8.230 nan 0.000 0.432 152 S N -0.090 115.443 115.700 -0.277 0.000 2.353 152 S HA -0.235 4.232 4.470 -0.005 0.000 0.222 152 S C 1.835 176.465 174.600 0.049 0.000 1.035 152 S CA 1.811 60.022 58.200 0.018 0.000 1.025 152 S CB -0.123 63.191 63.200 0.190 0.000 0.902 152 S HN 0.463 nan 8.310 nan 0.000 0.440 153 E N 0.131 120.361 120.200 0.050 0.000 2.038 153 E HA -0.120 4.227 4.350 -0.005 0.000 0.195 153 E C 2.186 178.762 176.600 -0.040 0.000 1.000 153 E CA 1.481 57.911 56.400 0.051 0.000 0.803 153 E CB -0.421 29.320 29.700 0.068 0.000 0.750 153 E HN 0.353 nan 8.360 nan 0.000 0.448 154 V N 0.847 120.697 119.914 -0.106 0.000 2.278 154 V HA -0.266 3.851 4.120 -0.005 0.000 0.251 154 V C 1.856 177.422 176.094 -0.880 0.000 1.062 154 V CA 1.846 63.791 62.300 -0.592 0.000 1.038 154 V CB -0.508 30.902 31.823 -0.687 0.000 0.646 154 V HN 0.213 nan 8.190 nan 0.000 0.447 155 F N 0.652 120.428 119.950 -0.291 0.000 2.802 155 F HA -0.013 4.512 4.527 -0.004 0.000 0.300 155 F C 2.378 178.122 175.800 -0.094 0.000 1.168 155 F CA 1.067 58.973 58.000 -0.156 0.000 1.433 155 F CB -1.061 37.919 39.000 -0.034 0.000 1.115 155 F HN 0.302 nan 8.300 nan 0.000 0.582 156 T N -2.835 111.726 114.554 0.012 0.000 3.055 156 T HA -0.163 4.185 4.350 -0.005 0.000 0.265 156 T C 1.374 176.152 174.700 0.131 0.000 1.111 156 T CA 1.504 63.660 62.100 0.095 0.000 1.118 156 T CB -0.551 68.390 68.868 0.122 0.000 0.909 156 T HN 0.513 nan 8.240 nan 0.000 0.501 157 Y N -1.767 118.603 120.300 0.118 0.000 2.476 157 Y HA 0.557 5.105 4.550 -0.004 0.000 0.274 157 Y C 0.310 176.298 175.900 0.146 0.000 1.120 157 Y CA -2.115 56.048 58.100 0.106 0.000 1.214 157 Y CB 0.063 38.570 38.460 0.078 0.000 1.285 157 Y HN 0.084 nan 8.280 nan 0.000 0.520 158 F N 3.987 123.673 119.950 -0.440 0.000 2.445 158 F HA 0.392 4.916 4.527 -0.005 0.000 0.359 158 F C 1.250 177.052 175.800 0.003 0.000 1.101 158 F CA 0.269 58.158 58.000 -0.185 0.000 1.177 158 F CB 1.418 40.145 39.000 -0.454 0.000 1.110 158 F HN 0.252 nan 8.300 nan 0.000 0.522 159 T N 0.838 115.173 114.554 -0.366 0.000 3.010 159 T HA 0.277 4.624 4.350 -0.005 0.000 0.257 159 T C 0.577 175.132 174.700 -0.242 0.000 1.020 159 T CA -0.297 61.700 62.100 -0.172 0.000 0.938 159 T CB -0.074 68.732 68.868 -0.104 0.000 1.049 159 T HN 0.246 nan 8.240 nan 0.000 0.522 160 K N 2.699 122.724 120.400 -0.626 0.000 2.168 160 K HA 0.461 4.778 4.320 -0.005 0.000 0.258 160 K C -2.836 173.805 176.600 0.068 0.000 1.010 160 K CA -2.183 53.913 56.287 -0.319 0.000 0.929 160 K CB 0.087 32.327 32.500 -0.433 0.000 0.998 160 K HN 0.069 nan 8.250 nan 0.000 0.479 161 P HA 0.054 nan 4.420 nan 0.000 0.266 161 P C -1.290 176.209 177.300 0.332 0.000 1.215 161 P CA -0.145 63.113 63.100 0.264 0.000 0.763 161 P CB 0.464 32.342 31.700 0.298 0.000 0.806 162 L N 4.029 125.449 121.223 0.328 0.000 2.409 162 L HA 0.806 5.143 4.340 -0.005 0.000 0.272 162 L C -0.131 176.675 176.870 -0.107 0.000 0.980 162 L CA -0.157 54.804 54.840 0.202 0.000 0.826 162 L CB 1.818 44.004 42.059 0.212 0.000 1.268 162 L HN 0.481 nan 8.230 nan 0.000 0.407 163 G N 4.566 113.018 108.800 -0.580 0.000 2.600 163 G HA2 0.703 4.660 3.960 -0.005 0.000 0.303 163 G HA3 0.703 4.660 3.960 -0.005 0.000 0.303 163 G C -1.215 173.164 174.900 -0.869 0.000 1.253 163 G CA -0.735 43.393 45.100 -1.620 0.000 0.974 163 G HN 0.858 nan 8.290 nan 0.000 0.483 164 I N -1.873 118.268 120.570 -0.715 0.000 2.509 164 I HA 0.710 4.877 4.170 -0.005 0.000 0.293 164 I C -0.787 175.200 176.117 -0.218 0.000 1.020 164 I CA -1.360 59.717 61.300 -0.372 0.000 1.088 164 I CB 2.437 40.207 38.000 -0.385 0.000 1.267 164 I HN 0.250 nan 8.210 nan 0.000 0.430 165 K N 6.023 126.361 120.400 -0.103 0.000 2.227 165 K HA 0.645 4.962 4.320 -0.005 0.000 0.280 165 K C -1.473 175.090 176.600 -0.063 0.000 1.041 165 K CA -0.185 56.080 56.287 -0.037 0.000 0.905 165 K CB 0.879 33.373 32.500 -0.010 0.000 1.068 165 K HN 0.752 nan 8.250 nan 0.000 0.470 166 L N 6.838 128.039 121.223 -0.037 0.000 2.362 166 L HA 0.602 4.939 4.340 -0.005 0.000 0.271 166 L C -2.088 174.759 176.870 -0.038 0.000 1.002 166 L CA -2.399 52.434 54.840 -0.012 0.000 0.818 166 L CB 2.204 44.301 42.059 0.063 0.000 1.298 166 L HN 0.665 nan 8.230 nan 0.000 0.420 167 P HA 0.236 nan 4.420 nan 0.000 0.276 167 P C -2.758 174.409 177.300 -0.222 0.000 1.252 167 P CA -1.781 61.192 63.100 -0.212 0.000 0.802 167 P CB 0.070 31.472 31.700 -0.497 0.000 1.035 168 P HA 0.164 nan 4.420 nan 0.000 0.275 168 P C -1.009 175.999 177.300 -0.487 0.000 1.228 168 P CA 0.353 63.319 63.100 -0.224 0.000 0.786 168 P CB 0.273 31.815 31.700 -0.264 0.000 0.927 169 Y N 0.278 120.432 120.300 -0.245 0.000 2.567 169 Y HA 0.445 4.993 4.550 -0.004 0.000 0.333 169 Y C 0.881 176.285 175.900 -0.828 0.000 1.106 169 Y CA -0.409 57.441 58.100 -0.418 0.000 1.157 169 Y CB 1.193 39.346 38.460 -0.511 0.000 1.277 169 Y HN 0.217 nan 8.280 nan 0.000 0.490 170 F N -0.919 119.024 119.950 -0.012 0.000 2.825 170 F HA 0.221 4.745 4.527 -0.005 0.000 0.322 170 F C -0.220 175.544 175.800 -0.060 0.000 1.127 170 F CA -0.309 57.699 58.000 0.014 0.000 1.164 170 F CB 0.917 39.945 39.000 0.047 0.000 1.101 170 F HN 0.360 nan 8.300 nan 0.000 0.529 171 D N 0.791 121.125 120.400 -0.110 0.000 2.896 171 D HA 0.249 4.886 4.640 -0.005 0.000 0.241 171 D C 1.109 177.300 176.300 -0.182 0.000 1.188 171 D CA -0.224 53.668 54.000 -0.180 0.000 0.879 171 D CB 1.904 42.417 40.800 -0.478 0.000 1.553 171 D HN -0.169 nan 8.370 nan 0.000 0.515 172 I N 2.868 123.449 120.570 0.018 0.000 2.145 172 I HA -0.240 3.927 4.170 -0.005 0.000 0.244 172 I C 2.416 178.545 176.117 0.021 0.000 1.075 172 I CA 1.036 62.411 61.300 0.125 0.000 1.332 172 I CB -0.905 37.137 38.000 0.071 0.000 1.033 172 I HN 0.367 nan 8.210 nan 0.000 0.410 173 V N 0.375 120.243 119.914 -0.076 0.000 2.490 173 V HA -0.269 3.848 4.120 -0.005 0.000 0.250 173 V C 2.401 178.496 176.094 0.002 0.000 1.061 173 V CA 1.701 63.968 62.300 -0.056 0.000 1.064 173 V CB -1.016 30.766 31.823 -0.068 0.000 0.670 173 V HN 0.485 nan 8.190 nan 0.000 0.461 174 H N -1.614 117.398 119.070 -0.098 0.000 2.363 174 H HA -0.092 4.461 4.556 -0.005 0.000 0.301 174 H C 2.272 177.383 175.328 -0.362 0.000 1.074 174 H CA 1.456 57.432 56.048 -0.121 0.000 1.354 174 H CB -0.094 29.602 29.762 -0.111 0.000 1.397 174 H HN 0.366 nan 8.280 nan 0.000 0.516 175 F N 1.513 121.368 119.950 -0.159 0.000 2.120 175 F HA -0.229 4.295 4.527 -0.006 0.000 0.300 175 F C 2.103 177.684 175.800 -0.364 0.000 1.095 175 F CA 1.224 58.972 58.000 -0.420 0.000 1.249 175 F CB -0.452 38.288 39.000 -0.434 0.000 0.995 175 F HN 0.160 nan 8.300 nan 0.000 0.480 176 D N -0.304 120.057 120.400 -0.064 0.000 2.117 176 D HA -0.159 4.478 4.640 -0.005 0.000 0.197 176 D C 2.240 178.410 176.300 -0.217 0.000 0.987 176 D CA 1.197 55.129 54.000 -0.113 0.000 0.829 176 D CB -0.506 40.249 40.800 -0.075 0.000 0.961 176 D HN 0.400 nan 8.370 nan 0.000 0.460 177 Q N 0.239 119.858 119.800 -0.302 0.000 2.083 177 Q HA 0.011 4.348 4.340 -0.005 0.000 0.198 177 Q C 2.238 177.683 176.000 -0.925 0.000 0.969 177 Q CA 1.236 56.723 55.803 -0.525 0.000 0.838 177 Q CB -0.070 28.390 28.738 -0.463 0.000 0.900 177 Q HN 0.203 nan 8.270 nan 0.000 0.436 178 A N 1.265 123.433 122.820 -1.087 0.000 1.877 178 A HA -0.144 4.173 4.320 -0.005 0.000 0.216 178 A C 2.321 179.309 177.584 -0.993 0.000 1.186 178 A CA 1.674 52.994 52.037 -1.196 0.000 0.620 178 A CB -0.940 17.716 19.000 -0.573 0.000 0.822 178 A HN 0.394 nan 8.150 nan 0.000 0.443 179 A N -0.212 122.441 122.820 -0.279 0.000 1.940 179 A HA 0.140 4.457 4.320 -0.005 0.000 0.219 179 A C 2.451 179.946 177.584 -0.148 0.000 1.176 179 A CA 2.086 54.119 52.037 -0.007 0.000 0.631 179 A CB -0.949 18.126 19.000 0.126 0.000 0.814 179 A HN 1.120 nan 8.150 nan 0.000 0.446 180 A N -0.480 122.195 122.820 -0.241 0.000 2.019 180 A HA -0.001 4.316 4.320 -0.005 0.000 0.219 180 A C 2.056 179.515 177.584 -0.209 0.000 1.164 180 A CA 1.402 53.323 52.037 -0.194 0.000 0.644 180 A CB -0.486 18.401 19.000 -0.190 0.000 0.805 180 A HN 0.517 nan 8.150 nan 0.000 0.449 181 I N -1.646 118.730 120.570 -0.323 0.000 2.206 181 I HA -0.134 4.033 4.170 -0.005 0.000 0.239 181 I C 2.104 178.259 176.117 0.064 0.000 1.078 181 I CA 0.929 62.126 61.300 -0.172 0.000 1.367 181 I CB -0.392 37.461 38.000 -0.245 0.000 1.078 181 I HN 0.267 nan 8.210 nan 0.000 0.413 182 F N 1.307 121.308 119.950 0.086 0.000 2.120 182 F HA -0.165 4.360 4.527 -0.004 0.000 0.300 182 F C 1.451 177.276 175.800 0.041 0.000 1.095 182 F CA 0.358 58.433 58.000 0.125 0.000 1.249 182 F CB -1.947 37.085 39.000 0.053 0.000 0.995 182 F HN 0.113 nan 8.300 nan 0.000 0.480 186 P HA 0.164 nan 4.420 nan 0.000 0.228 186 P C -0.475 176.662 177.300 -0.273 0.000 1.748 186 P CA 0.311 63.205 63.100 -0.343 0.000 0.909 186 P CB -0.301 31.213 31.700 -0.311 0.000 1.882 187 L N 0.212 121.346 121.223 -0.148 0.000 2.453 187 L HA 0.075 4.412 4.340 -0.005 0.000 0.272 187 L C 1.899 178.794 176.870 0.042 0.000 1.182 187 L CA 0.215 55.062 54.840 0.012 0.000 0.858 187 L CB 0.161 42.212 42.059 -0.014 0.000 1.120 187 L HN 0.015 nan 8.230 nan 0.000 0.474 188 T N 2.551 117.160 114.554 0.092 0.000 2.978 188 T HA 0.097 4.444 4.350 -0.005 0.000 0.262 188 T C -0.184 174.710 174.700 0.324 0.000 1.063 188 T CA 0.915 63.153 62.100 0.230 0.000 1.140 188 T CB -0.025 69.067 68.868 0.374 0.000 0.886 188 T HN 0.514 nan 8.240 nan 0.000 0.470 189 F N -0.453 119.555 119.950 0.096 0.000 2.773 189 F HA 0.649 5.173 4.527 -0.005 0.000 0.314 189 F C -1.527 174.261 175.800 -0.021 0.000 1.160 189 F CA -2.180 55.856 58.000 0.061 0.000 0.920 189 F CB 1.058 40.123 39.000 0.107 0.000 1.323 189 F HN -0.141 nan 8.300 nan 0.000 0.457 190 V N 0.281 120.258 119.914 0.106 0.000 2.864 190 V HA 0.704 4.821 4.120 -0.005 0.000 0.314 190 V C -1.508 174.712 176.094 0.209 0.000 1.073 190 V CA -0.622 61.630 62.300 -0.079 0.000 0.956 190 V CB 1.772 33.397 31.823 -0.331 0.000 1.023 190 V HN 1.028 nan 8.190 nan 0.000 0.435 191 N N 1.988 120.768 118.700 0.133 0.000 2.524 191 N HA 0.489 5.226 4.740 -0.005 0.000 0.261 191 N C -1.319 174.237 175.510 0.077 0.000 0.998 191 N CA -0.174 52.961 53.050 0.141 0.000 0.915 191 N CB 1.202 39.791 38.487 0.170 0.000 1.187 191 N HN 0.959 nan 8.380 nan 0.000 0.507 192 C N 5.418 124.787 119.300 0.116 0.000 2.298 192 C HA 0.705 5.162 4.460 -0.005 0.000 0.323 192 C C 0.413 175.509 174.990 0.175 0.000 1.284 192 C CA -0.960 58.160 59.018 0.170 0.000 1.577 192 C CB -1.188 26.723 27.740 0.284 0.000 2.249 192 C HN 0.662 nan 8.230 nan 0.000 0.497 193 I N 0.226 120.884 120.570 0.146 0.000 2.969 193 I HA 0.569 4.736 4.170 -0.005 0.000 0.307 193 I C -0.321 175.835 176.117 0.064 0.000 1.149 193 I CA -0.625 60.741 61.300 0.109 0.000 1.008 193 I CB 1.451 39.523 38.000 0.120 0.000 1.232 193 I HN 0.558 nan 8.210 nan 0.000 0.435 194 N N 1.378 120.096 118.700 0.030 0.000 2.235 194 N HA 0.115 4.852 4.740 -0.005 0.000 0.231 194 N C -0.034 175.498 175.510 0.036 0.000 1.330 194 N CA 0.091 53.149 53.050 0.013 0.000 0.898 194 N CB 0.547 39.017 38.487 -0.029 0.000 1.151 194 N HN 0.737 nan 8.380 nan 0.000 0.472 195 S N 0.122 115.841 115.700 0.031 0.000 2.569 195 S HA 0.053 4.520 4.470 -0.005 0.000 0.274 195 S C 0.292 174.939 174.600 0.077 0.000 1.353 195 S CA -0.203 58.028 58.200 0.051 0.000 1.023 195 S CB 0.088 63.306 63.200 0.031 0.000 0.876 195 S HN 0.295 nan 8.310 nan 0.000 0.540 196 I N 2.547 123.183 120.570 0.111 0.000 2.494 196 I HA 0.089 4.256 4.170 -0.005 0.000 0.289 196 I C 1.362 177.543 176.117 0.106 0.000 1.106 196 I CA -0.199 61.203 61.300 0.169 0.000 1.369 196 I CB -0.433 37.682 38.000 0.191 0.000 1.410 196 I HN 0.684 nan 8.210 nan 0.000 0.523 197 G N 5.208 114.083 108.800 0.126 0.000 2.432 197 G HA2 -0.044 3.913 3.960 -0.005 0.000 0.239 197 G HA3 -0.044 3.913 3.960 -0.005 0.000 0.239 197 G C 0.563 175.513 174.900 0.083 0.000 1.291 197 G CA -0.227 44.923 45.100 0.083 0.000 0.863 197 G HN 0.882 nan 8.290 nan 0.000 0.560 198 N N -0.305 118.447 118.700 0.087 0.000 2.738 198 N HA -0.146 4.591 4.740 -0.005 0.000 0.249 198 N C 0.841 176.444 175.510 0.155 0.000 1.047 198 N CA 1.066 54.218 53.050 0.171 0.000 0.707 198 N CB -0.955 37.629 38.487 0.162 0.000 0.937 198 N HN 0.935 nan 8.380 nan 0.000 0.545 199 G N -0.295 108.514 108.800 0.015 0.000 2.547 199 G HA2 0.606 4.563 3.960 -0.005 0.000 0.291 199 G HA3 0.606 4.563 3.960 -0.005 0.000 0.291 199 G C -0.326 174.435 174.900 -0.232 0.000 1.211 199 G CA -0.411 44.624 45.100 -0.108 0.000 0.950 199 G HN 0.196 nan 8.290 nan 0.000 0.504 200 L N 0.104 121.134 121.223 -0.321 0.000 2.438 200 L HA 0.633 4.970 4.340 -0.005 0.000 0.270 200 L C -0.847 175.843 176.870 -0.300 0.000 0.972 200 L CA -0.586 53.992 54.840 -0.437 0.000 0.831 200 L CB 2.267 43.962 42.059 -0.607 0.000 1.273 200 L HN 0.311 nan 8.230 nan 0.000 0.405 201 V N 6.146 125.907 119.914 -0.255 0.000 2.540 201 V HA 0.568 4.685 4.120 -0.005 0.000 0.302 201 V C -0.213 175.796 176.094 -0.141 0.000 1.035 201 V CA -0.431 61.763 62.300 -0.178 0.000 0.873 201 V CB 1.915 33.644 31.823 -0.157 0.000 0.992 201 V HN 0.599 nan 8.190 nan 0.000 0.428 202 I N 3.488 123.997 120.570 -0.103 0.000 2.433 202 I HA 0.536 4.703 4.170 -0.005 0.000 0.292 202 I C -0.581 175.507 176.117 -0.049 0.000 1.001 202 I CA -0.635 60.618 61.300 -0.078 0.000 1.119 202 I CB 2.133 40.090 38.000 -0.073 0.000 1.289 202 I HN 0.523 nan 8.210 nan 0.000 0.438 203 E N 5.765 125.941 120.200 -0.040 0.000 2.165 203 E HA 0.292 4.639 4.350 -0.005 0.000 0.266 203 E C -0.256 176.331 176.600 -0.021 0.000 0.889 203 E CA -0.071 56.314 56.400 -0.025 0.000 0.756 203 E CB 0.759 30.447 29.700 -0.020 0.000 1.131 203 E HN 0.585 nan 8.360 nan 0.000 0.411 204 D N 3.142 123.532 120.400 -0.016 0.000 3.685 204 D HA -0.277 4.360 4.640 -0.005 0.000 0.152 204 D C -0.185 176.104 176.300 -0.019 0.000 0.966 204 D CA 2.019 56.011 54.000 -0.014 0.000 1.085 204 D CB -0.421 40.373 40.800 -0.011 0.000 0.521 204 D HN 0.740 nan 8.370 nan 0.000 0.543 205 E N -0.439 119.750 120.200 -0.017 0.000 2.499 205 E HA 0.293 4.640 4.350 -0.005 0.000 0.199 205 E C -0.248 176.338 176.600 -0.023 0.000 1.016 205 E CA 0.033 56.421 56.400 -0.019 0.000 0.933 205 E CB 0.800 30.492 29.700 -0.013 0.000 1.050 205 E HN 0.121 nan 8.360 nan 0.000 0.462 206 T N 1.515 116.054 114.554 -0.026 0.000 2.863 206 T HA 0.303 4.650 4.350 -0.005 0.000 0.285 206 T C 0.242 174.917 174.700 -0.041 0.000 1.009 206 T CA -0.835 61.249 62.100 -0.027 0.000 0.989 206 T CB 2.131 70.989 68.868 -0.017 0.000 1.004 206 T HN 0.086 nan 8.240 nan 0.000 0.455 207 V N 1.730 121.614 119.914 -0.050 0.000 3.139 207 V HA 0.242 4.359 4.120 -0.005 0.000 0.307 207 V C 1.432 177.494 176.094 -0.054 0.000 1.095 207 V CA 0.027 62.283 62.300 -0.073 0.000 1.160 207 V CB 0.219 31.993 31.823 -0.083 0.000 1.003 207 V HN 0.826 nan 8.190 nan 0.000 0.489 208 V N 1.326 121.200 119.914 -0.066 0.000 3.621 208 V HA 0.394 4.511 4.120 -0.005 0.000 0.285 208 V C 0.669 176.740 176.094 -0.039 0.000 1.346 208 V CA 0.823 63.094 62.300 -0.049 0.000 1.104 208 V CB -1.242 30.546 31.823 -0.059 0.000 0.913 208 V HN 0.902 nan 8.190 nan 0.000 0.432 212 K N 1.323 121.753 120.400 0.050 0.000 3.016 212 K HA -0.219 4.098 4.320 -0.005 0.000 0.262 212 K C 0.131 176.827 176.600 0.161 0.000 1.043 212 K CA 1.046 57.376 56.287 0.071 0.000 0.761 212 K CB -2.021 30.524 32.500 0.075 0.000 1.230 212 K HN 0.726 nan 8.250 nan 0.000 0.485 213 N N -2.097 116.681 118.700 0.130 0.000 2.753 213 N HA -0.254 4.483 4.740 -0.005 0.000 0.251 213 N C 0.825 176.453 175.510 0.197 0.000 1.097 213 N CA 2.298 55.455 53.050 0.178 0.000 0.786 213 N CB -1.355 37.269 38.487 0.229 0.000 1.137 213 N HN 0.878 nan 8.380 nan 0.000 0.566 214 G N -1.713 107.162 108.800 0.124 0.000 2.176 214 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.232 214 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.232 214 G C -0.027 174.827 174.900 -0.077 0.000 0.986 214 G CA 0.112 45.206 45.100 -0.009 0.000 0.643 214 G HN 0.289 nan 8.290 nan 0.000 0.522 215 F N 1.522 121.447 119.950 -0.041 0.000 2.456 215 F HA 0.578 5.102 4.527 -0.005 0.000 0.358 215 F C 1.124 176.895 175.800 -0.050 0.000 1.095 215 F CA 0.807 58.779 58.000 -0.047 0.000 1.216 215 F CB 1.626 40.603 39.000 -0.038 0.000 1.125 215 F HN 0.363 nan 8.300 nan 0.000 0.549 216 G N 0.907 109.745 108.800 0.065 0.000 2.660 216 G HA2 0.497 4.454 3.960 -0.005 0.000 0.290 216 G HA3 0.497 4.454 3.960 -0.005 0.000 0.290 216 G C -0.866 174.028 174.900 -0.009 0.000 1.432 216 G CA -0.640 44.471 45.100 0.019 0.000 0.807 216 G HN 0.833 nan 8.290 nan 0.000 0.485 217 G N -0.237 108.557 108.800 -0.009 0.000 2.365 217 G HA2 0.446 4.403 3.960 -0.005 0.000 0.249 217 G HA3 0.446 4.403 3.960 -0.005 0.000 0.249 217 G C 0.022 174.899 174.900 -0.038 0.000 1.288 217 G CA -0.185 44.910 45.100 -0.008 0.000 0.887 217 G HN 0.450 nan 8.290 nan 0.000 0.524 218 I N 1.880 122.430 120.570 -0.033 0.000 2.385 218 I HA 0.561 4.728 4.170 -0.005 0.000 0.294 218 I C 0.875 177.017 176.117 0.042 0.000 0.988 218 I CA -0.270 60.996 61.300 -0.056 0.000 1.265 218 I CB 0.917 38.831 38.000 -0.143 0.000 1.388 218 I HN 0.550 nan 8.210 nan 0.000 0.480 219 G N 2.280 111.132 108.800 0.086 0.000 2.733 219 G HA2 0.726 4.683 3.960 -0.005 0.000 0.288 219 G HA3 0.726 4.683 3.960 -0.005 0.000 0.288 219 G C -0.268 174.746 174.900 0.190 0.000 1.373 219 G CA -0.172 45.003 45.100 0.126 0.000 0.895 219 G HN 1.030 nan 8.290 nan 0.000 0.479 220 G N -0.043 108.843 108.800 0.143 0.000 2.508 220 G HA2 -0.174 3.783 3.960 -0.005 0.000 0.220 220 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.220 220 G C 0.543 175.488 174.900 0.075 0.000 1.287 220 G CA 0.636 45.796 45.100 0.100 0.000 0.916 220 G HN 0.669 nan 8.290 nan 0.000 0.574 221 D N -0.393 119.979 120.400 -0.047 0.000 2.158 221 D HA -0.081 4.556 4.640 -0.005 0.000 0.197 221 D C 2.123 178.394 176.300 -0.049 0.000 0.995 221 D CA 2.084 56.029 54.000 -0.091 0.000 0.846 221 D CB -0.312 40.368 40.800 -0.200 0.000 0.941 221 D HN 0.488 nan 8.370 nan 0.000 0.456 222 Y N 0.209 120.534 120.300 0.041 0.000 2.298 222 Y HA -0.126 4.421 4.550 -0.005 0.000 0.287 222 Y C 2.403 178.347 175.900 0.074 0.000 1.164 222 Y CA 0.525 58.654 58.100 0.047 0.000 1.229 222 Y CB -0.387 38.095 38.460 0.036 0.000 0.977 222 Y HN -0.097 nan 8.280 nan 0.000 0.538 223 V N -1.038 119.020 119.914 0.240 0.000 3.565 223 V HA -0.064 4.053 4.120 -0.005 0.000 0.260 223 V C 2.152 178.349 176.094 0.171 0.000 1.231 223 V CA 0.467 62.894 62.300 0.211 0.000 1.100 223 V CB 0.141 32.083 31.823 0.199 0.000 0.807 223 V HN 0.231 nan 8.190 nan 0.000 0.454 224 K N 0.893 121.377 120.400 0.140 0.000 2.032 224 K HA -0.186 4.131 4.320 -0.005 0.000 0.209 224 K C -0.389 176.256 176.600 0.075 0.000 1.048 224 K CA 1.984 58.340 56.287 0.114 0.000 0.927 224 K CB -0.901 31.654 32.500 0.091 0.000 0.712 224 K HN 0.376 nan 8.250 nan 0.000 0.441 225 P HA -0.128 nan 4.420 nan 0.000 0.216 225 P C 0.928 178.286 177.300 0.097 0.000 1.153 225 P CA 1.547 64.693 63.100 0.076 0.000 0.858 225 P CB -0.023 31.735 31.700 0.096 0.000 0.789 226 T N -0.793 113.846 114.554 0.143 0.000 2.737 226 T HA -0.098 4.249 4.350 -0.005 0.000 0.265 226 T C 1.886 176.657 174.700 0.117 0.000 1.038 226 T CA 1.577 63.767 62.100 0.151 0.000 1.144 226 T CB -0.929 68.068 68.868 0.215 0.000 0.866 226 T HN 0.037 nan 8.240 nan 0.000 0.434 227 A N 1.470 124.365 122.820 0.125 0.000 1.865 227 A HA -0.021 4.296 4.320 -0.005 0.000 0.217 227 A C 2.310 179.920 177.584 0.044 0.000 1.191 227 A CA 1.332 53.459 52.037 0.150 0.000 0.623 227 A CB -0.968 18.182 19.000 0.251 0.000 0.826 227 A HN 0.469 nan 8.150 nan 0.000 0.444 228 L N -0.774 120.380 121.223 -0.115 0.000 2.046 228 L HA -0.216 4.121 4.340 -0.005 0.000 0.208 228 L C 3.097 179.939 176.870 -0.047 0.000 1.077 228 L CA 1.091 55.800 54.840 -0.218 0.000 0.747 228 L CB -0.636 41.287 42.059 -0.228 0.000 0.896 228 L HN 0.455 nan 8.230 nan 0.000 0.432 229 A N 0.389 123.217 122.820 0.014 0.000 1.902 229 A HA -0.235 4.082 4.320 -0.005 0.000 0.217 229 A C 2.022 179.592 177.584 -0.024 0.000 1.181 229 A CA 2.272 54.326 52.037 0.028 0.000 0.623 229 A CB -0.674 18.381 19.000 0.093 0.000 0.818 229 A HN 0.438 nan 8.150 nan 0.000 0.443 230 N N -0.309 118.458 118.700 0.111 0.000 2.142 230 N HA -0.088 4.649 4.740 -0.005 0.000 0.186 230 N C 1.536 177.191 175.510 0.242 0.000 1.023 230 N CA 1.401 54.589 53.050 0.230 0.000 0.852 230 N CB -0.347 38.416 38.487 0.460 0.000 0.998 230 N HN 0.207 nan 8.380 nan 0.000 0.424 231 V N 0.372 120.417 119.914 0.218 0.000 2.255 231 V HA -0.278 3.839 4.120 -0.005 0.000 0.247 231 V C 2.100 178.318 176.094 0.207 0.000 1.051 231 V CA 1.926 64.366 62.300 0.233 0.000 1.018 231 V CB -0.658 31.269 31.823 0.173 0.000 0.641 231 V HN 0.416 nan 8.190 nan 0.000 0.445 232 H N 0.345 119.417 119.070 0.003 0.000 2.353 232 H HA -0.089 4.464 4.556 -0.005 0.000 0.300 232 H C 2.156 177.453 175.328 -0.052 0.000 1.090 232 H CA 1.809 57.860 56.048 0.006 0.000 1.327 232 H CB -0.380 29.352 29.762 -0.051 0.000 1.383 232 H HN 0.373 nan 8.280 nan 0.000 0.508 233 A N -0.415 122.224 122.820 -0.302 0.000 1.933 233 A HA -0.131 4.186 4.320 -0.005 0.000 0.218 233 A C 2.115 179.377 177.584 -0.537 0.000 1.175 233 A CA 1.542 53.167 52.037 -0.688 0.000 0.628 233 A CB -0.959 17.031 19.000 -1.684 0.000 0.814 233 A HN 0.420 nan 8.150 nan 0.000 0.444 234 F N -2.158 117.705 119.950 -0.146 0.000 2.293 234 F HA -0.021 4.503 4.527 -0.005 0.000 0.297 234 F C 2.114 177.928 175.800 0.023 0.000 1.089 234 F CA 0.947 58.959 58.000 0.019 0.000 1.377 234 F CB -0.781 38.318 39.000 0.164 0.000 1.051 234 F HN 0.423 nan 8.300 nan 0.000 0.511 235 Y N 1.518 121.855 120.300 0.062 0.000 2.165 235 Y HA -0.216 4.331 4.550 -0.003 0.000 0.286 235 Y C 2.004 177.847 175.900 -0.094 0.000 1.155 235 Y CA 1.627 59.723 58.100 -0.006 0.000 1.164 235 Y CB -0.312 38.130 38.460 -0.030 0.000 0.978 235 Y HN -0.222 nan 8.280 nan 0.000 0.513 236 K N 0.278 120.502 120.400 -0.294 0.000 2.486 236 K HA 0.012 4.329 4.320 -0.005 0.000 0.194 236 K C 1.734 178.186 176.600 -0.247 0.000 1.033 236 K CA 0.776 56.841 56.287 -0.370 0.000 1.004 236 K CB 0.012 32.295 32.500 -0.361 0.000 0.798 236 K HN 0.432 nan 8.250 nan 0.000 0.495 237 R N -0.692 119.716 120.500 -0.153 0.000 2.383 237 R HA 0.284 4.621 4.340 -0.005 0.000 0.205 237 R C 0.315 176.612 176.300 -0.004 0.000 0.875 237 R CA -0.121 55.934 56.100 -0.076 0.000 1.039 237 R CB 0.564 30.825 30.300 -0.065 0.000 1.267 237 R HN -0.026 nan 8.270 nan 0.000 0.635 238 L N 2.330 123.587 121.223 0.058 0.000 2.349 238 L HA 0.132 4.469 4.340 -0.005 0.000 0.275 238 L C 0.347 177.220 176.870 0.006 0.000 1.115 238 L CA -0.433 54.462 54.840 0.091 0.000 0.820 238 L CB 0.624 42.787 42.059 0.174 0.000 1.135 238 L HN 0.243 nan 8.230 nan 0.000 0.445 239 N N 4.116 122.822 118.700 0.009 0.000 2.293 239 N HA -0.048 4.689 4.740 -0.005 0.000 0.253 239 N C -1.868 173.643 175.510 0.002 0.000 1.248 239 N CA -0.827 52.216 53.050 -0.012 0.000 0.845 239 N CB 1.291 39.772 38.487 -0.010 0.000 1.073 239 N HN 0.326 nan 8.380 nan 0.000 0.464 240 P HA -0.081 nan 4.420 nan 0.000 0.228 240 P C 1.148 178.474 177.300 0.044 0.000 1.151 240 P CA 0.841 63.949 63.100 0.013 0.000 0.770 240 P CB 0.036 31.735 31.700 -0.002 0.000 0.786 241 S N -1.273 114.447 115.700 0.033 0.000 2.515 241 S HA -0.004 4.463 4.470 -0.005 0.000 0.231 241 S C 0.807 175.451 174.600 0.072 0.000 0.987 241 S CA 0.284 58.510 58.200 0.044 0.000 0.936 241 S CB -0.939 62.273 63.200 0.020 0.000 0.766 241 S HN 0.073 nan 8.310 nan 0.000 0.528 242 I N 2.174 122.791 120.570 0.079 0.000 2.330 242 I HA 0.303 4.470 4.170 -0.005 0.000 0.286 242 I C 0.114 176.319 176.117 0.147 0.000 1.025 242 I CA -0.488 60.875 61.300 0.106 0.000 1.197 242 I CB 1.227 39.277 38.000 0.083 0.000 1.358 242 I HN 0.185 nan 8.210 nan 0.000 0.467 243 Q N 5.309 125.226 119.800 0.196 0.000 2.249 243 Q HA 0.598 4.935 4.340 -0.005 0.000 0.226 243 Q C -0.669 175.468 176.000 0.228 0.000 0.983 243 Q CA -0.523 55.403 55.803 0.205 0.000 0.930 243 Q CB 2.139 30.994 28.738 0.194 0.000 1.193 243 Q HN 0.544 nan 8.270 nan 0.000 0.508 244 I N 1.455 122.135 120.570 0.185 0.000 2.436 244 I HA 0.367 4.534 4.170 -0.005 0.000 0.289 244 I C -0.674 175.495 176.117 0.085 0.000 1.010 244 I CA -0.580 60.821 61.300 0.169 0.000 1.098 244 I CB 1.439 39.552 38.000 0.189 0.000 1.266 244 I HN 0.394 nan 8.210 nan 0.000 0.434 245 I N 4.675 125.283 120.570 0.063 0.000 2.353 245 I HA 0.401 4.568 4.170 -0.005 0.000 0.293 245 I C 0.664 176.777 176.117 -0.006 0.000 0.992 245 I CA -0.287 60.971 61.300 -0.070 0.000 1.268 245 I CB 1.629 39.491 38.000 -0.230 0.000 1.387 245 I HN 0.628 nan 8.210 nan 0.000 0.478 246 G N 3.808 112.583 108.800 -0.041 0.000 2.335 246 G HA2 0.629 4.586 3.960 -0.005 0.000 0.316 246 G HA3 0.629 4.586 3.960 -0.005 0.000 0.316 246 G C -0.699 174.013 174.900 -0.314 0.000 1.129 246 G CA -0.157 44.944 45.100 0.003 0.000 0.899 246 G HN 0.513 nan 8.290 nan 0.000 0.448 247 T N 0.025 114.486 114.554 -0.155 0.000 2.916 247 T HA 0.775 5.122 4.350 -0.005 0.000 0.298 247 T C -0.057 174.658 174.700 0.025 0.000 1.031 247 T CA 0.217 62.227 62.100 -0.150 0.000 0.993 247 T CB 1.854 70.690 68.868 -0.053 0.000 1.045 247 T HN 1.745 nan 8.240 nan 0.000 0.454 248 G N 0.349 109.165 108.800 0.028 0.000 3.088 248 G HA2 0.445 4.402 3.960 -0.005 0.000 0.620 248 G HA3 0.445 4.402 3.960 -0.005 0.000 0.620 248 G C 0.559 175.591 174.900 0.220 0.000 1.375 248 G CA 0.068 45.260 45.100 0.154 0.000 1.016 248 G HN 1.623 nan 8.290 nan 0.000 0.590 249 G N -0.618 108.270 108.800 0.146 0.000 2.148 249 G HA2 0.006 3.963 3.960 -0.005 0.000 0.254 249 G HA3 0.006 3.963 3.960 -0.005 0.000 0.254 249 G C 0.817 175.785 174.900 0.114 0.000 0.981 249 G CA 0.950 46.128 45.100 0.131 0.000 0.670 249 G HN 1.755 nan 8.290 nan 0.000 0.528 253 G N 0.533 109.368 108.800 0.058 0.000 2.442 253 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.219 253 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.219 253 G C 1.364 176.344 174.900 0.133 0.000 1.141 253 G CA 1.367 46.519 45.100 0.087 0.000 0.763 253 G HN 0.975 nan 8.290 nan 0.000 0.554 254 R N 1.160 121.716 120.500 0.093 0.000 2.083 254 R HA -0.093 4.244 4.340 -0.005 0.000 0.237 254 R C 2.082 178.519 176.300 0.228 0.000 1.137 254 R CA 2.098 58.282 56.100 0.139 0.000 0.951 254 R CB -0.676 29.665 30.300 0.067 0.000 0.851 254 R HN 0.275 nan 8.270 nan 0.000 0.434 255 D N 0.252 120.753 120.400 0.169 0.000 2.104 255 D HA -0.166 4.471 4.640 -0.005 0.000 0.194 255 D C 1.784 178.243 176.300 0.264 0.000 0.994 255 D CA 1.849 55.964 54.000 0.193 0.000 0.830 255 D CB -0.545 40.348 40.800 0.155 0.000 0.959 255 D HN 0.432 nan 8.370 nan 0.000 0.452 256 A N 0.600 123.557 122.820 0.228 0.000 1.933 256 A HA -0.172 4.145 4.320 -0.005 0.000 0.218 256 A C 2.095 179.859 177.584 0.301 0.000 1.175 256 A CA 1.042 53.214 52.037 0.224 0.000 0.628 256 A CB -0.990 18.114 19.000 0.172 0.000 0.814 256 A HN 0.232 nan 8.150 nan 0.000 0.444 257 F N 1.145 121.202 119.950 0.179 0.000 2.095 257 F HA -0.181 4.343 4.527 -0.004 0.000 0.298 257 F C 2.159 178.097 175.800 0.230 0.000 1.104 257 F CA 2.261 60.397 58.000 0.227 0.000 1.232 257 F CB -0.376 38.683 39.000 0.097 0.000 0.987 257 F HN 0.383 nan 8.300 nan 0.000 0.475 258 E N -1.109 119.172 120.200 0.134 0.000 2.110 258 E HA -0.238 4.109 4.350 -0.005 0.000 0.193 258 E C 2.209 178.753 176.600 -0.094 0.000 0.988 258 E CA 1.236 57.609 56.400 -0.045 0.000 0.804 258 E CB -0.451 29.268 29.700 0.031 0.000 0.745 258 E HN 0.566 nan 8.360 nan 0.000 0.458 259 H N 0.460 119.517 119.070 -0.022 0.000 2.321 259 H HA -0.096 4.457 4.556 -0.005 0.000 0.300 259 H C 2.313 177.580 175.328 -0.101 0.000 1.087 259 H CA 1.336 57.362 56.048 -0.035 0.000 1.319 259 H CB -0.041 29.722 29.762 0.002 0.000 1.379 259 H HN 0.166 nan 8.280 nan 0.000 0.501 260 I N 0.591 121.177 120.570 0.027 0.000 2.286 260 I HA -0.264 3.903 4.170 -0.005 0.000 0.248 260 I C 2.738 178.675 176.117 -0.301 0.000 1.115 260 I CA 0.646 61.855 61.300 -0.153 0.000 1.392 260 I CB -0.225 37.689 38.000 -0.143 0.000 1.065 260 I HN 0.179 nan 8.210 nan 0.000 0.418 261 L N -0.003 121.060 121.223 -0.266 0.000 2.079 261 L HA -0.285 4.052 4.340 -0.005 0.000 0.210 261 L C 2.474 179.174 176.870 -0.284 0.000 1.081 261 L CA 1.548 56.215 54.840 -0.290 0.000 0.752 261 L CB -0.342 41.500 42.059 -0.360 0.000 0.896 261 L HN 0.448 nan 8.230 nan 0.000 0.433 262 C N -0.606 118.544 119.300 -0.249 0.000 2.456 262 C HA 0.108 4.565 4.460 -0.005 0.000 0.279 262 C C 1.823 176.682 174.990 -0.218 0.000 1.427 262 C CA 0.791 59.712 59.018 -0.161 0.000 1.778 262 C CB -0.678 26.992 27.740 -0.115 0.000 1.842 262 C HN 0.865 nan 8.230 nan 0.000 0.531 263 G N -1.072 107.466 108.800 -0.436 0.000 2.672 263 G HA2 0.139 4.096 3.960 -0.005 0.000 0.197 263 G HA3 0.139 4.096 3.960 -0.005 0.000 0.197 263 G C 0.172 174.892 174.900 -0.299 0.000 0.995 263 G CA 0.037 44.679 45.100 -0.764 0.000 0.754 263 G HN 0.709 nan 8.290 nan 0.000 0.505 264 A N 0.792 123.531 122.820 -0.135 0.000 2.540 264 A HA 0.628 4.945 4.320 -0.005 0.000 0.239 264 A C 1.420 178.945 177.584 -0.098 0.000 1.061 264 A CA 1.371 53.382 52.037 -0.044 0.000 0.758 264 A CB 0.506 19.526 19.000 0.034 0.000 0.991 264 A HN 0.765 nan 8.150 nan 0.000 0.502 265 S N 0.303 115.966 115.700 -0.062 0.000 2.486 265 S HA 0.183 4.650 4.470 -0.005 0.000 0.220 265 S C 0.384 174.931 174.600 -0.089 0.000 1.011 265 S CA 0.907 59.068 58.200 -0.064 0.000 0.921 265 S CB -0.203 62.995 63.200 -0.004 0.000 0.785 265 S HN 0.790 nan 8.310 nan 0.000 0.517 266 M N 0.930 120.453 119.600 -0.128 0.000 2.421 266 M HA 0.516 4.993 4.480 -0.005 0.000 0.287 266 M C -2.213 173.974 176.300 -0.189 0.000 1.183 266 M CA -0.395 54.785 55.300 -0.200 0.000 0.916 266 M CB 1.859 34.248 32.600 -0.352 0.000 1.701 266 M HN -0.197 nan 8.290 nan 0.000 0.470 267 V N 3.966 123.777 119.914 -0.172 0.000 2.604 267 V HA 0.609 4.726 4.120 -0.005 0.000 0.305 267 V C -0.748 175.249 176.094 -0.162 0.000 1.043 267 V CA -0.614 61.578 62.300 -0.179 0.000 0.888 267 V CB 1.946 33.703 31.823 -0.111 0.000 0.995 267 V HN 0.845 nan 8.190 nan 0.000 0.429 268 Q N 3.709 123.397 119.800 -0.186 0.000 2.345 268 Q HA 0.711 5.048 4.340 -0.005 0.000 0.268 268 Q C -1.349 174.618 176.000 -0.054 0.000 1.054 268 Q CA -0.728 55.012 55.803 -0.106 0.000 0.835 268 Q CB 3.189 31.840 28.738 -0.145 0.000 1.339 268 Q HN 0.620 nan 8.270 nan 0.000 0.447 269 I N 0.662 121.251 120.570 0.032 0.000 2.447 269 I HA 0.366 4.533 4.170 -0.005 0.000 0.287 269 I C 0.426 176.569 176.117 0.042 0.000 1.023 269 I CA -0.426 60.885 61.300 0.018 0.000 1.083 269 I CB 1.858 39.843 38.000 -0.024 0.000 1.245 269 I HN 0.842 nan 8.210 nan 0.000 0.434 270 G N 2.908 111.737 108.800 0.047 0.000 2.598 270 G HA2 0.002 3.959 3.960 -0.005 0.000 0.225 270 G HA3 0.002 3.959 3.960 -0.005 0.000 0.225 270 G C 1.067 176.037 174.900 0.117 0.000 1.631 270 G CA 0.553 45.705 45.100 0.086 0.000 0.821 270 G HN 0.455 nan 8.290 nan 0.000 0.610 271 T N 2.189 116.814 114.554 0.118 0.000 2.635 271 T HA -0.147 4.200 4.350 -0.005 0.000 0.267 271 T C 2.702 177.488 174.700 0.144 0.000 1.040 271 T CA 2.216 64.408 62.100 0.153 0.000 1.156 271 T CB -0.553 68.385 68.868 0.117 0.000 0.863 271 T HN 0.388 nan 8.240 nan 0.000 0.430 272 A N 0.899 123.760 122.820 0.069 0.000 1.972 272 A HA 0.001 4.318 4.320 -0.005 0.000 0.219 272 A C 2.243 179.816 177.584 -0.018 0.000 1.169 272 A CA 1.325 53.375 52.037 0.023 0.000 0.635 272 A CB -0.694 18.295 19.000 -0.018 0.000 0.810 272 A HN 0.431 nan 8.150 nan 0.000 0.446 273 L N -0.964 120.234 121.223 -0.041 0.000 2.093 273 L HA -0.104 4.233 4.340 -0.005 0.000 0.208 273 L C 2.221 179.093 176.870 0.004 0.000 1.085 273 L CA 2.722 57.492 54.840 -0.116 0.000 0.755 273 L CB -0.901 41.080 42.059 -0.131 0.000 0.904 273 L HN 0.599 nan 8.230 nan 0.000 0.435 274 H N -1.022 118.056 119.070 0.014 0.000 2.422 274 H HA -0.151 4.402 4.556 -0.005 0.000 0.298 274 H C 2.147 177.485 175.328 0.017 0.000 1.098 274 H CA 2.207 58.268 56.048 0.022 0.000 1.315 274 H CB 0.226 29.988 29.762 -0.000 0.000 1.382 274 H HN 0.542 nan 8.280 nan 0.000 0.523 275 Q N -0.761 119.145 119.800 0.176 0.000 2.163 275 Q HA -0.061 4.276 4.340 -0.005 0.000 0.198 275 Q C 1.924 177.941 176.000 0.029 0.000 0.954 275 Q CA 1.234 57.113 55.803 0.126 0.000 0.851 275 Q CB 0.390 29.207 28.738 0.132 0.000 0.928 275 Q HN 0.571 nan 8.270 nan 0.000 0.459 276 E N -0.518 119.671 120.200 -0.019 0.000 2.413 276 E HA 0.145 4.492 4.350 -0.005 0.000 0.203 276 E C 0.242 176.786 176.600 -0.095 0.000 0.957 276 E CA 0.452 56.818 56.400 -0.057 0.000 0.950 276 E CB 0.565 30.215 29.700 -0.082 0.000 0.957 276 E HN 0.282 nan 8.360 nan 0.000 0.497 277 G N 1.020 109.740 108.800 -0.133 0.000 2.829 277 G HA2 -0.202 3.756 3.960 -0.005 0.000 0.628 277 G HA3 -0.202 3.756 3.960 -0.005 0.000 0.628 277 G C -2.026 172.678 174.900 -0.326 0.000 1.412 277 G CA -0.366 44.604 45.100 -0.217 0.000 0.864 277 G HN 0.077 nan 8.290 nan 0.000 0.544 278 P HA -0.115 nan 4.420 nan 0.000 0.222 278 P C 1.880 179.142 177.300 -0.064 0.000 1.142 278 P CA 1.798 64.766 63.100 -0.220 0.000 0.788 278 P CB -0.046 31.555 31.700 -0.164 0.000 0.767 279 Q N -0.416 119.329 119.800 -0.092 0.000 2.291 279 Q HA -0.159 4.178 4.340 -0.005 0.000 0.206 279 Q C 2.000 177.956 176.000 -0.074 0.000 0.976 279 Q CA 1.000 56.781 55.803 -0.036 0.000 0.875 279 Q CB -1.108 27.610 28.738 -0.034 0.000 0.927 279 Q HN 0.274 nan 8.270 nan 0.000 0.450 280 I N 0.207 120.646 120.570 -0.219 0.000 2.361 280 I HA -0.241 3.926 4.170 -0.005 0.000 0.251 280 I C 1.209 177.187 176.117 -0.232 0.000 1.133 280 I CA 0.864 62.002 61.300 -0.270 0.000 1.413 280 I CB 0.008 37.763 38.000 -0.408 0.000 1.073 280 I HN 0.112 nan 8.210 nan 0.000 0.424 281 F N 1.240 121.178 119.950 -0.021 0.000 2.102 281 F HA -0.239 4.285 4.527 -0.005 0.000 0.298 281 F C 2.516 178.322 175.800 0.010 0.000 1.105 281 F CA 1.786 59.784 58.000 -0.004 0.000 1.239 281 F CB -1.038 37.960 39.000 -0.004 0.000 0.991 281 F HN -0.027 nan 8.300 nan 0.000 0.474 282 K N 0.677 121.187 120.400 0.185 0.000 2.020 282 K HA -0.282 4.035 4.320 -0.005 0.000 0.212 282 K C 2.437 179.081 176.600 0.073 0.000 1.050 282 K CA 1.996 58.350 56.287 0.112 0.000 0.929 282 K CB -0.239 32.309 32.500 0.081 0.000 0.714 282 K HN 0.139 nan 8.250 nan 0.000 0.443 283 R N 0.603 121.127 120.500 0.039 0.000 2.070 283 R HA -0.121 4.216 4.340 -0.005 0.000 0.233 283 R C 2.350 178.667 176.300 0.029 0.000 1.137 283 R CA 2.029 58.140 56.100 0.019 0.000 0.945 283 R CB -0.365 29.929 30.300 -0.009 0.000 0.845 283 R HN 0.300 nan 8.270 nan 0.000 0.430 284 I N 0.494 121.083 120.570 0.030 0.000 2.286 284 I HA -0.236 3.931 4.170 -0.005 0.000 0.248 284 I C 2.113 178.279 176.117 0.082 0.000 1.115 284 I CA 1.495 62.824 61.300 0.048 0.000 1.392 284 I CB -0.347 37.678 38.000 0.041 0.000 1.065 284 I HN 0.318 nan 8.210 nan 0.000 0.418 285 T N 0.587 115.205 114.554 0.107 0.000 2.684 285 T HA -0.265 4.082 4.350 -0.005 0.000 0.267 285 T C 1.938 176.689 174.700 0.085 0.000 1.036 285 T CA 1.645 63.813 62.100 0.113 0.000 1.148 285 T CB -0.217 68.724 68.868 0.122 0.000 0.863 285 T HN 0.315 nan 8.240 nan 0.000 0.436 286 K N 0.975 121.414 120.400 0.065 0.000 2.032 286 K HA -0.180 4.137 4.320 -0.005 0.000 0.209 286 K C 2.214 178.831 176.600 0.027 0.000 1.048 286 K CA 1.704 58.017 56.287 0.043 0.000 0.927 286 K CB -0.084 32.435 32.500 0.033 0.000 0.712 286 K HN 0.422 nan 8.250 nan 0.000 0.441 287 E N 0.579 120.794 120.200 0.025 0.000 2.110 287 E HA -0.163 4.184 4.350 -0.005 0.000 0.193 287 E C 0.960 177.559 176.600 -0.002 0.000 0.988 287 E CA 0.361 56.764 56.400 0.004 0.000 0.804 287 E CB -0.133 29.572 29.700 0.008 0.000 0.745 287 E HN 0.175 nan 8.360 nan 0.000 0.458 291 I N 1.026 121.476 120.570 -0.201 0.000 2.226 291 I HA -0.305 3.862 4.170 -0.005 0.000 0.245 291 I C 2.713 178.603 176.117 -0.378 0.000 1.100 291 I CA 2.010 63.083 61.300 -0.377 0.000 1.374 291 I CB -0.311 37.306 38.000 -0.638 0.000 1.057 291 I HN 0.416 nan 8.210 nan 0.000 0.413 292 M N -0.183 119.278 119.600 -0.230 0.000 2.086 292 M HA -0.190 4.287 4.480 -0.005 0.000 0.261 292 M C 2.393 178.611 176.300 -0.137 0.000 1.067 292 M CA 2.018 57.252 55.300 -0.110 0.000 1.116 292 M CB -0.753 31.897 32.600 0.084 0.000 1.348 292 M HN 0.230 nan 8.290 nan 0.000 0.407 293 T N -0.013 114.483 114.554 -0.098 0.000 2.622 293 T HA -0.233 4.114 4.350 -0.005 0.000 0.266 293 T C 1.628 176.240 174.700 -0.146 0.000 1.047 293 T CA 1.851 63.898 62.100 -0.089 0.000 1.159 293 T CB -0.423 68.410 68.868 -0.058 0.000 0.863 293 T HN 0.512 nan 8.240 nan 0.000 0.422 294 E N 0.381 120.476 120.200 -0.175 0.000 2.171 294 E HA -0.232 4.115 4.350 -0.005 0.000 0.197 294 E C 1.908 178.355 176.600 -0.254 0.000 0.997 294 E CA 1.226 57.513 56.400 -0.189 0.000 0.810 294 E CB 0.023 29.607 29.700 -0.193 0.000 0.738 294 E HN 0.155 nan 8.360 nan 0.000 0.467 295 K N -1.045 119.122 120.400 -0.388 0.000 2.356 295 K HA 0.118 4.435 4.320 -0.005 0.000 0.195 295 K C 0.773 176.998 176.600 -0.625 0.000 1.037 295 K CA 0.801 56.720 56.287 -0.614 0.000 1.014 295 K CB 0.651 32.532 32.500 -1.031 0.000 0.815 295 K HN 0.275 nan 8.250 nan 0.000 0.507 296 G N 0.107 108.682 108.800 -0.376 0.000 2.137 296 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.237 296 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.237 296 G C -0.638 174.240 174.900 -0.037 0.000 1.002 296 G CA -0.068 44.925 45.100 -0.178 0.000 0.702 296 G HN 0.111 nan 8.290 nan 0.000 0.515 297 Y N 0.316 120.626 120.300 0.017 0.000 2.304 297 Y HA 0.539 5.087 4.550 -0.005 0.000 0.328 297 Y C 1.403 177.359 175.900 0.094 0.000 1.123 297 Y CA -0.848 57.303 58.100 0.085 0.000 1.218 297 Y CB 1.013 39.532 38.460 0.099 0.000 1.207 297 Y HN 0.298 nan 8.280 nan 0.000 0.495 298 E N 0.374 120.747 120.200 0.289 0.000 2.330 298 E HA 0.075 4.422 4.350 -0.005 0.000 0.200 298 E C 0.034 176.739 176.600 0.174 0.000 0.922 298 E CA 0.626 57.133 56.400 0.177 0.000 0.935 298 E CB 0.650 30.422 29.700 0.119 0.000 0.917 298 E HN 0.697 nan 8.360 nan 0.000 0.491 299 T N -2.847 111.824 114.554 0.195 0.000 2.887 299 T HA 0.337 4.684 4.350 -0.005 0.000 0.292 299 T C 0.998 175.805 174.700 0.178 0.000 1.087 299 T CA -0.804 61.391 62.100 0.159 0.000 1.009 299 T CB 1.100 70.019 68.868 0.084 0.000 1.203 299 T HN -0.131 nan 8.240 nan 0.000 0.518 300 L N 0.390 121.658 121.223 0.075 0.000 2.079 300 L HA -0.099 4.238 4.340 -0.005 0.000 0.210 300 L C 2.853 179.499 176.870 -0.373 0.000 1.081 300 L CA 2.000 56.711 54.840 -0.217 0.000 0.752 300 L CB -0.737 41.196 42.059 -0.209 0.000 0.896 300 L HN 0.924 nan 8.230 nan 0.000 0.433 301 E N 0.443 120.552 120.200 -0.151 0.000 2.219 301 E HA -0.272 4.075 4.350 -0.005 0.000 0.198 301 E C 1.347 177.871 176.600 -0.127 0.000 0.998 301 E CA 1.414 57.738 56.400 -0.127 0.000 0.818 301 E CB 0.079 29.756 29.700 -0.039 0.000 0.741 301 E HN 0.480 nan 8.360 nan 0.000 0.477 302 D N -0.723 119.634 120.400 -0.072 0.000 2.264 302 D HA -0.133 4.504 4.640 -0.005 0.000 0.208 302 D C 1.270 177.434 176.300 -0.227 0.000 0.966 302 D CA 1.006 54.967 54.000 -0.065 0.000 0.864 302 D CB 0.017 40.853 40.800 0.060 0.000 0.933 302 D HN 0.446 nan 8.370 nan 0.000 0.499 303 F N -1.540 118.128 119.950 -0.470 0.000 2.925 303 F HA 0.332 4.856 4.527 -0.005 0.000 0.355 303 F C 0.411 176.028 175.800 -0.305 0.000 1.073 303 F CA -0.856 56.847 58.000 -0.495 0.000 1.127 303 F CB -0.273 38.265 39.000 -0.770 0.000 1.123 303 F HN -0.383 nan 8.300 nan 0.000 0.551 304 R N 2.001 122.039 120.500 -0.770 0.000 2.502 304 R HA 0.352 4.689 4.340 -0.005 0.000 0.292 304 R C 1.359 177.427 176.300 -0.386 0.000 0.998 304 R CA 1.471 57.201 56.100 -0.616 0.000 1.056 304 R CB -0.102 29.901 30.300 -0.495 0.000 0.939 304 R HN 0.789 nan 8.270 nan 0.000 0.411 305 G N 3.845 112.362 108.800 -0.472 0.000 2.168 305 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.263 305 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.263 305 G C 0.357 175.208 174.900 -0.082 0.000 0.977 305 G CA 0.372 45.156 45.100 -0.527 0.000 0.659 305 G HN 0.599 nan 8.290 nan 0.000 0.533 306 K N -0.196 120.151 120.400 -0.088 0.000 2.500 306 K HA 0.313 4.630 4.320 -0.005 0.000 0.206 306 K C 1.024 177.629 176.600 0.008 0.000 1.034 306 K CA -0.582 55.709 56.287 0.006 0.000 1.179 306 K CB 0.152 32.657 32.500 0.010 0.000 0.884 306 K HN 0.516 nan 8.250 nan 0.000 0.493 307 L N 1.991 123.187 121.223 -0.046 0.000 2.559 307 L HA -0.081 4.256 4.340 -0.005 0.000 0.282 307 L C -0.544 176.312 176.870 -0.022 0.000 1.232 307 L CA 0.625 55.407 54.840 -0.098 0.000 0.885 307 L CB -0.054 41.818 42.059 -0.313 0.000 1.131 307 L HN 0.148 nan 8.230 nan 0.000 0.498 308 N N 3.403 122.096 118.700 -0.012 0.000 2.443 308 N HA 0.692 5.429 4.740 -0.005 0.000 0.295 308 N C -0.464 175.053 175.510 0.011 0.000 1.076 308 N CA -0.269 52.794 53.050 0.021 0.000 0.919 308 N CB 1.432 39.942 38.487 0.037 0.000 1.176 308 N HN 0.911 nan 8.380 nan 0.000 0.487 309 A N 1.875 124.713 122.820 0.030 0.000 2.280 309 A HA 0.418 4.735 4.320 -0.005 0.000 0.268 309 A C 0.256 177.854 177.584 0.023 0.000 1.111 309 A CA -0.254 51.800 52.037 0.027 0.000 0.814 309 A CB 0.309 19.332 19.000 0.038 0.000 1.093 309 A HN 0.625 nan 8.150 nan 0.000 0.498 310 M N -0.037 119.576 119.600 0.021 0.000 2.197 310 M HA 0.472 4.949 4.480 -0.005 0.000 0.305 310 M C 1.005 177.318 176.300 0.020 0.000 1.162 310 M CA 0.566 55.878 55.300 0.020 0.000 1.099 310 M CB 0.707 33.317 32.600 0.017 0.000 1.430 310 M HN 1.245 nan 8.290 nan 0.000 0.481 311 A N 0.000 122.831 122.820 0.019 0.000 2.254 311 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 311 A CA 0.000 52.047 52.037 0.017 0.000 0.836 311 A CB 0.000 19.009 19.000 0.015 0.000 0.831 311 A HN 0.000 nan 8.150 nan 0.000 0.486