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 3bjx_1_C DATA FIRST_RESID 2 DATA SEQUENCE TNPAYFPQLS QLDVSGEXES TYEDIRLTLR VPWVAFGCRV LATFPGYLPL DATA SEQUENCE AWRRSAEALI TRYAEQAADE LRERSLLNIG PLPNLKERLY AAGFDDGEIE DATA SEQUENCE KVRRVLYAFN YGNPKYLLLI TALSESXQXR PVGGAEVSSE LRASIPKGHP DATA SEQUENCE KGXDPLLPLV DATKASTEVQ GLLKRVADLH YHHGPASDFQ ALANWPKVLQ DATA SEQUENCE IVTDEVLAPV ARTEQYDAKS RELVTRAREL VRGLPGSAGV QRSELXSXLT DATA SEQUENCE PNELAGLTGV LFXYQRFIAD ITISIIHITE CLDGAEAASK SPFPI 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.762 174.700 0.104 0.000 1.109 2 T CA 0.000 62.160 62.100 0.100 0.000 1.349 2 T CB 0.000 68.896 68.868 0.047 0.000 0.612 3 N N 2.253 121.027 118.700 0.124 0.000 2.509 3 N HA 0.480 5.223 4.740 0.005 0.000 0.287 3 N C -1.675 173.929 175.510 0.156 0.000 1.121 3 N CA -1.494 51.624 53.050 0.112 0.000 0.977 3 N CB 1.236 39.771 38.487 0.079 0.000 1.167 3 N HN -0.046 nan 8.380 nan 0.000 0.476 4 P HA -0.099 nan 4.420 nan 0.000 0.226 4 P C 0.607 177.997 177.300 0.150 0.000 1.153 4 P CA 0.773 63.954 63.100 0.135 0.000 0.777 4 P CB 0.056 31.814 31.700 0.098 0.000 0.794 5 A N -1.605 121.297 122.820 0.136 0.000 2.167 5 A HA -0.044 4.279 4.320 0.005 0.000 0.214 5 A C 0.838 178.536 177.584 0.190 0.000 1.151 5 A CA 0.122 52.235 52.037 0.126 0.000 0.735 5 A CB -1.014 18.035 19.000 0.081 0.000 0.802 5 A HN 0.181 nan 8.150 nan 0.000 0.467 6 Y N -0.940 119.423 120.300 0.104 0.000 2.310 6 Y HA 0.528 5.080 4.550 0.005 0.000 0.326 6 Y C -1.026 175.027 175.900 0.255 0.000 1.151 6 Y CA -1.766 56.413 58.100 0.130 0.000 1.195 6 Y CB 0.534 39.041 38.460 0.078 0.000 1.210 6 Y HN 0.121 nan 8.280 nan 0.000 0.483 7 F N 8.051 127.530 119.950 -0.785 0.000 2.561 7 F HA 0.541 5.071 4.527 0.005 0.000 0.313 7 F C -2.427 172.915 175.800 -0.763 0.000 1.126 7 F CA -2.791 54.895 58.000 -0.523 0.000 0.918 7 F CB 1.623 40.704 39.000 0.134 0.000 1.199 7 F HN 0.411 nan 8.300 nan 0.000 0.444 8 P HA -0.019 nan 4.420 nan 0.000 0.258 8 P C -1.489 175.778 177.300 -0.055 0.000 1.172 8 P CA 0.616 63.445 63.100 -0.451 0.000 0.762 8 P CB 0.467 31.886 31.700 -0.469 0.000 0.764 9 Q N 2.203 122.061 119.800 0.097 0.000 2.804 9 Q HA 0.546 4.889 4.340 0.005 0.000 0.302 9 Q C -2.141 173.984 176.000 0.208 0.000 0.885 9 Q CA -1.147 54.781 55.803 0.210 0.000 0.759 9 Q CB 0.826 29.777 28.738 0.355 0.000 1.465 9 Q HN 0.198 nan 8.270 nan 0.000 0.432 10 L N 2.249 123.605 121.223 0.222 0.000 2.345 10 L HA 0.495 4.838 4.340 0.005 0.000 0.274 10 L C -0.569 176.461 176.870 0.266 0.000 0.999 10 L CA -0.009 54.948 54.840 0.195 0.000 0.849 10 L CB 1.628 43.770 42.059 0.138 0.000 1.220 10 L HN 0.827 nan 8.230 nan 0.000 0.422 11 S N 3.131 118.963 115.700 0.221 0.000 2.600 11 S HA 0.182 4.655 4.470 0.005 0.000 0.265 11 S C 0.782 175.544 174.600 0.270 0.000 1.325 11 S CA -0.096 58.244 58.200 0.234 0.000 1.002 11 S CB 0.661 63.962 63.200 0.168 0.000 0.921 11 S HN 0.769 nan 8.310 nan 0.000 0.554 12 Q N -0.385 119.581 119.800 0.276 0.000 2.224 12 Q HA -0.049 4.294 4.340 0.005 0.000 0.203 12 Q C 1.841 177.944 176.000 0.172 0.000 0.970 12 Q CA 1.080 57.064 55.803 0.301 0.000 0.865 12 Q CB -0.346 28.527 28.738 0.226 0.000 0.922 12 Q HN 0.769 nan 8.270 nan 0.000 0.445 13 L N 0.529 121.823 121.223 0.118 0.000 2.131 13 L HA -0.074 4.269 4.340 0.005 0.000 0.206 13 L C 1.266 178.162 176.870 0.043 0.000 1.087 13 L CA 1.754 56.636 54.840 0.069 0.000 0.767 13 L CB -0.056 42.037 42.059 0.056 0.000 0.917 13 L HN -0.017 nan 8.230 nan 0.000 0.441 14 D N -0.468 119.960 120.400 0.046 0.000 2.234 14 D HA -0.016 4.627 4.640 0.005 0.000 0.205 14 D C 0.864 177.150 176.300 -0.022 0.000 0.962 14 D CA 0.403 54.413 54.000 0.017 0.000 0.855 14 D CB -0.179 40.640 40.800 0.032 0.000 0.951 14 D HN 0.162 nan 8.370 nan 0.000 0.500 15 V N 1.258 121.137 119.914 -0.057 0.000 2.720 15 V HA 0.105 4.228 4.120 0.005 0.000 0.307 15 V C 0.262 176.271 176.094 -0.141 0.000 1.071 15 V CA 0.478 62.663 62.300 -0.192 0.000 1.199 15 V CB 0.560 32.089 31.823 -0.490 0.000 0.900 15 V HN 0.304 nan 8.190 nan 0.000 0.494 16 S N 4.329 119.946 115.700 -0.137 0.000 2.651 16 S HA 0.953 5.426 4.470 0.005 0.000 0.279 16 S C 0.039 174.588 174.600 -0.085 0.000 1.148 16 S CA 0.051 58.199 58.200 -0.087 0.000 0.837 16 S CB 1.624 64.794 63.200 -0.050 0.000 1.138 16 S HN 2.321 nan 8.310 nan 0.000 0.478 17 G N 1.168 109.936 108.800 -0.053 0.000 2.498 17 G HA2 -0.188 3.775 3.960 0.005 0.000 0.245 17 G HA3 -0.188 3.775 3.960 0.005 0.000 0.245 17 G C -0.089 174.790 174.900 -0.035 0.000 1.204 17 G CA 0.193 45.271 45.100 -0.036 0.000 0.933 17 G HN 1.160 nan 8.290 nan 0.000 0.574 21 S N 0.335 116.029 115.700 -0.009 0.000 2.368 21 S HA -0.111 4.362 4.470 0.005 0.000 0.225 21 S C 1.747 176.381 174.600 0.058 0.000 1.030 21 S CA 1.820 60.039 58.200 0.032 0.000 0.999 21 S CB -0.215 63.006 63.200 0.036 0.000 0.844 21 S HN 0.318 nan 8.310 nan 0.000 0.459 22 T N 1.030 115.623 114.554 0.066 0.000 2.684 22 T HA -0.102 4.251 4.350 0.005 0.000 0.267 22 T C 1.428 176.135 174.700 0.012 0.000 1.036 22 T CA 1.329 63.469 62.100 0.067 0.000 1.148 22 T CB -0.512 68.428 68.868 0.120 0.000 0.863 22 T HN 0.500 nan 8.240 nan 0.000 0.436 23 Y N 0.944 121.163 120.300 -0.134 0.000 2.114 23 Y HA -0.238 4.314 4.550 0.004 0.000 0.282 23 Y C 2.852 178.666 175.900 -0.142 0.000 1.165 23 Y CA 1.144 59.159 58.100 -0.142 0.000 1.148 23 Y CB -0.096 38.329 38.460 -0.059 0.000 0.972 23 Y HN 0.211 nan 8.280 nan 0.000 0.504 24 E N 0.798 121.049 120.200 0.086 0.000 2.017 24 E HA -0.234 4.119 4.350 0.005 0.000 0.193 24 E C 1.648 178.230 176.600 -0.031 0.000 0.997 24 E CA 1.785 58.206 56.400 0.035 0.000 0.804 24 E CB -0.441 29.289 29.700 0.050 0.000 0.757 24 E HN 0.304 nan 8.360 nan 0.000 0.448 25 D N -0.420 119.967 120.400 -0.023 0.000 2.116 25 D HA -0.179 4.464 4.640 0.005 0.000 0.193 25 D C 1.944 178.159 176.300 -0.141 0.000 0.998 25 D CA 1.708 55.720 54.000 0.020 0.000 0.836 25 D CB -0.223 40.708 40.800 0.219 0.000 0.951 25 D HN 0.312 nan 8.370 nan 0.000 0.449 26 I N -0.097 120.144 120.570 -0.547 0.000 2.151 26 I HA -0.292 3.881 4.170 0.005 0.000 0.243 26 I C 2.624 178.488 176.117 -0.422 0.000 1.080 26 I CA 1.216 61.999 61.300 -0.861 0.000 1.339 26 I CB -0.278 37.151 38.000 -0.951 0.000 1.039 26 I HN 0.018 nan 8.210 nan 0.000 0.409 27 R N 0.406 120.756 120.500 -0.250 0.000 2.096 27 R HA -0.113 4.230 4.340 0.005 0.000 0.235 27 R C 2.331 178.507 176.300 -0.207 0.000 1.127 27 R CA 1.208 57.241 56.100 -0.112 0.000 0.968 27 R CB -0.288 30.051 30.300 0.066 0.000 0.861 27 R HN 0.377 nan 8.270 nan 0.000 0.440 28 L N -0.437 120.655 121.223 -0.219 0.000 2.072 28 L HA -0.123 4.220 4.340 0.005 0.000 0.205 28 L C 2.138 178.892 176.870 -0.193 0.000 1.079 28 L CA 1.315 55.981 54.840 -0.290 0.000 0.752 28 L CB -0.376 41.604 42.059 -0.133 0.000 0.906 28 L HN 0.210 nan 8.230 nan 0.000 0.436 29 T N -0.290 114.225 114.554 -0.065 0.000 2.978 29 T HA 0.017 4.370 4.350 0.005 0.000 0.262 29 T C 1.870 176.581 174.700 0.019 0.000 1.063 29 T CA 0.743 62.877 62.100 0.057 0.000 1.140 29 T CB 0.061 69.130 68.868 0.336 0.000 0.886 29 T HN 0.163 nan 8.240 nan 0.000 0.470 30 L N 0.171 121.346 121.223 -0.079 0.000 2.446 30 L HA 0.266 4.609 4.340 0.005 0.000 0.219 30 L C 0.418 177.262 176.870 -0.043 0.000 1.116 30 L CA 0.227 54.985 54.840 -0.136 0.000 0.844 30 L CB -0.186 41.643 42.059 -0.383 0.000 0.970 30 L HN 0.212 nan 8.230 nan 0.000 0.457 31 R N 0.015 120.458 120.500 -0.095 0.000 3.246 31 R HA -0.099 4.244 4.340 0.005 0.000 0.260 31 R C -0.870 175.485 176.300 0.091 0.000 1.034 31 R CA 0.444 56.494 56.100 -0.082 0.000 0.691 31 R CB -2.193 28.105 30.300 -0.003 0.000 1.186 31 R HN 0.270 nan 8.270 nan 0.000 0.416 32 V N -3.217 116.763 119.914 0.109 0.000 2.841 32 V HA 0.656 4.779 4.120 0.005 0.000 0.310 32 V C -2.218 173.988 176.094 0.186 0.000 1.090 32 V CA -1.988 60.371 62.300 0.099 0.000 0.930 32 V CB 2.420 34.069 31.823 -0.290 0.000 1.014 32 V HN -0.014 nan 8.190 nan 0.000 0.425 33 P HA 0.225 nan 4.420 nan 0.000 0.256 33 P C -0.548 176.898 177.300 0.244 0.000 1.384 33 P CA 0.483 63.597 63.100 0.024 0.000 0.879 33 P CB -0.572 31.078 31.700 -0.084 0.000 1.403 34 W N -1.781 119.488 121.300 -0.050 0.000 3.213 34 W HA 0.535 5.198 4.660 0.005 0.000 0.318 34 W C -2.190 174.342 176.519 0.022 0.000 1.248 34 W CA -1.250 56.084 57.345 -0.017 0.000 1.187 34 W CB 0.624 30.081 29.460 -0.005 0.000 1.403 34 W HN -0.433 nan 8.180 nan 0.000 0.556 35 V N 4.164 123.977 119.914 -0.168 0.000 2.406 35 V HA 0.564 4.687 4.120 0.005 0.000 0.272 35 V C 0.950 176.770 176.094 -0.457 0.000 1.043 35 V CA -0.304 61.729 62.300 -0.444 0.000 0.915 35 V CB 0.304 31.687 31.823 -0.732 0.000 0.988 35 V HN 0.858 nan 8.190 nan 0.000 0.466 36 A N 4.563 126.804 122.820 -0.964 0.000 2.561 36 A HA 0.108 4.431 4.320 0.005 0.000 0.234 36 A C 0.985 178.455 177.584 -0.190 0.000 1.055 36 A CA 0.024 51.645 52.037 -0.693 0.000 0.756 36 A CB -0.242 17.892 19.000 -1.444 0.000 0.986 36 A HN 0.843 nan 8.150 nan 0.000 0.505 37 F N 2.800 122.703 119.950 -0.078 0.000 2.063 37 F HA -0.194 4.336 4.527 0.004 0.000 0.298 37 F C 2.098 177.686 175.800 -0.354 0.000 1.109 37 F CA 2.405 60.352 58.000 -0.088 0.000 1.212 37 F CB -1.044 37.981 39.000 0.041 0.000 0.973 37 F HN 0.555 nan 8.300 nan 0.000 0.480 38 G N -0.816 107.482 108.800 -0.837 0.000 2.442 38 G HA2 -0.296 3.667 3.960 0.005 0.000 0.219 38 G HA3 -0.296 3.667 3.960 0.005 0.000 0.219 38 G C 1.866 176.303 174.900 -0.771 0.000 1.141 38 G CA 1.148 45.219 45.100 -1.715 0.000 0.763 38 G HN 0.540 nan 8.290 nan 0.000 0.554 39 C N 0.045 119.072 119.300 -0.454 0.000 2.440 39 C HA 0.086 4.549 4.460 0.005 0.000 0.278 39 C C 2.962 177.880 174.990 -0.120 0.000 1.295 39 C CA 0.530 59.400 59.018 -0.247 0.000 1.738 39 C CB -0.684 26.870 27.740 -0.309 0.000 1.987 39 C HN 0.462 nan 8.230 nan 0.000 0.492 40 R N 0.184 120.615 120.500 -0.113 0.000 2.148 40 R HA -0.063 4.280 4.340 0.005 0.000 0.227 40 R C 1.957 178.343 176.300 0.143 0.000 1.103 40 R CA 1.064 57.225 56.100 0.101 0.000 0.983 40 R CB -0.374 30.030 30.300 0.174 0.000 0.874 40 R HN 0.421 nan 8.270 nan 0.000 0.451 41 V N 1.464 121.387 119.914 0.015 0.000 2.379 41 V HA -0.161 3.962 4.120 0.005 0.000 0.245 41 V C 2.252 178.437 176.094 0.151 0.000 1.044 41 V CA 1.365 63.702 62.300 0.062 0.000 1.036 41 V CB -0.360 31.445 31.823 -0.030 0.000 0.664 41 V HN 0.256 nan 8.190 nan 0.000 0.453 42 L N 0.506 121.796 121.223 0.112 0.000 2.261 42 L HA -0.150 4.193 4.340 0.005 0.000 0.216 42 L C 2.471 179.581 176.870 0.401 0.000 1.114 42 L CA 1.282 56.300 54.840 0.297 0.000 0.777 42 L CB -0.667 41.516 42.059 0.208 0.000 0.910 42 L HN 0.378 nan 8.230 nan 0.000 0.440 43 A N -0.341 122.647 122.820 0.280 0.000 2.206 43 A HA -0.095 4.228 4.320 0.005 0.000 0.211 43 A C 2.247 179.931 177.584 0.167 0.000 1.158 43 A CA 1.405 53.595 52.037 0.254 0.000 0.761 43 A CB -0.626 18.557 19.000 0.304 0.000 0.801 43 A HN 0.502 nan 8.150 nan 0.000 0.473 44 T N -3.629 110.992 114.554 0.112 0.000 3.081 44 T HA 0.239 4.592 4.350 0.005 0.000 0.255 44 T C 0.220 174.816 174.700 -0.173 0.000 1.113 44 T CA -0.113 61.942 62.100 -0.075 0.000 1.082 44 T CB -0.487 68.266 68.868 -0.191 0.000 0.939 44 T HN 0.137 nan 8.240 nan 0.000 0.506 45 F N 2.861 122.852 119.950 0.069 0.000 2.420 45 F HA 0.456 4.986 4.527 0.004 0.000 0.352 45 F C -2.300 173.557 175.800 0.095 0.000 1.108 45 F CA -2.855 55.182 58.000 0.061 0.000 1.162 45 F CB 0.580 39.595 39.000 0.025 0.000 1.118 45 F HN -0.084 nan 8.300 nan 0.000 0.510 46 P HA 0.150 nan 4.420 nan 0.000 0.267 46 P C 0.777 178.186 177.300 0.181 0.000 1.209 46 P CA 0.760 63.948 63.100 0.147 0.000 0.763 46 P CB 0.667 32.428 31.700 0.100 0.000 0.816 47 G N 2.430 111.319 108.800 0.148 0.000 2.328 47 G HA2 -0.426 3.537 3.960 0.005 0.000 0.256 47 G HA3 -0.426 3.537 3.960 0.005 0.000 0.256 47 G C 0.990 175.984 174.900 0.156 0.000 1.014 47 G CA 0.558 45.737 45.100 0.130 0.000 0.620 47 G HN 0.531 nan 8.290 nan 0.000 0.530 48 Y N 0.808 121.174 120.300 0.110 0.000 2.109 48 Y HA 0.208 4.762 4.550 0.006 0.000 0.285 48 Y C 2.709 178.672 175.900 0.105 0.000 1.131 48 Y CA 2.412 60.569 58.100 0.095 0.000 1.121 48 Y CB -0.484 38.026 38.460 0.083 0.000 0.987 48 Y HN 0.308 nan 8.280 nan 0.000 0.495 49 L N 0.813 122.094 121.223 0.096 0.000 2.012 49 L HA -0.095 4.248 4.340 0.005 0.000 0.210 49 L C -0.860 176.032 176.870 0.036 0.000 1.073 49 L CA 1.958 56.819 54.840 0.035 0.000 0.748 49 L CB -1.599 40.581 42.059 0.202 0.000 0.891 49 L HN 0.110 nan 8.230 nan 0.000 0.431 50 P HA -0.218 nan 4.420 nan 0.000 0.216 50 P C 1.985 179.316 177.300 0.052 0.000 1.153 50 P CA 1.395 64.553 63.100 0.097 0.000 0.858 50 P CB -0.163 31.579 31.700 0.069 0.000 0.789 51 L N -0.918 120.279 121.223 -0.044 0.000 2.095 51 L HA 0.013 4.356 4.340 0.005 0.000 0.204 51 L C 1.986 178.761 176.870 -0.159 0.000 1.080 51 L CA 2.034 56.821 54.840 -0.088 0.000 0.759 51 L CB -1.326 40.684 42.059 -0.081 0.000 0.914 51 L HN -0.068 nan 8.230 nan 0.000 0.439 52 A N 0.001 122.633 122.820 -0.314 0.000 1.930 52 A HA -0.265 4.058 4.320 0.005 0.000 0.217 52 A C 2.185 179.713 177.584 -0.094 0.000 1.175 52 A CA 1.476 53.310 52.037 -0.338 0.000 0.627 52 A CB -1.129 17.425 19.000 -0.744 0.000 0.815 52 A HN 0.779 nan 8.150 nan 0.000 0.443 53 W N 0.807 122.011 121.300 -0.161 0.000 2.378 53 W HA -0.154 4.507 4.660 0.001 0.000 0.313 53 W C 2.206 178.682 176.519 -0.071 0.000 1.197 53 W CA 1.490 58.783 57.345 -0.085 0.000 1.304 53 W CB -0.400 29.033 29.460 -0.045 0.000 1.148 53 W HN 0.283 nan 8.180 nan 0.000 0.494 54 R N 0.129 120.465 120.500 -0.273 0.000 2.159 54 R HA -0.242 4.101 4.340 0.005 0.000 0.252 54 R C 2.140 178.235 176.300 -0.341 0.000 1.144 54 R CA 2.249 58.162 56.100 -0.311 0.000 0.961 54 R CB -0.653 29.576 30.300 -0.118 0.000 0.877 54 R HN 0.257 nan 8.270 nan 0.000 0.444 55 R N -0.392 119.955 120.500 -0.255 0.000 2.323 55 R HA 0.060 4.403 4.340 0.005 0.000 0.198 55 R C 1.287 177.442 176.300 -0.241 0.000 0.988 55 R CA 0.616 56.592 56.100 -0.206 0.000 1.041 55 R CB 0.383 30.602 30.300 -0.135 0.000 0.926 55 R HN 0.158 nan 8.270 nan 0.000 0.476 56 S N -0.359 115.123 115.700 -0.363 0.000 2.549 56 S HA 0.171 4.644 4.470 0.005 0.000 0.225 56 S C 1.638 175.916 174.600 -0.536 0.000 1.039 56 S CA 0.139 58.134 58.200 -0.341 0.000 0.942 56 S CB 1.056 64.140 63.200 -0.194 0.000 0.881 56 S HN 0.317 nan 8.310 nan 0.000 0.503 57 A N 2.331 124.603 122.820 -0.914 0.000 1.902 57 A HA -0.109 4.214 4.320 0.005 0.000 0.217 57 A C 1.933 179.245 177.584 -0.453 0.000 1.181 57 A CA 1.424 52.806 52.037 -1.092 0.000 0.623 57 A CB -0.437 17.821 19.000 -1.238 0.000 0.818 57 A HN 0.483 nan 8.150 nan 0.000 0.443 58 E N -0.497 119.507 120.200 -0.326 0.000 2.072 58 E HA -0.080 4.273 4.350 0.005 0.000 0.191 58 E C 2.278 178.798 176.600 -0.133 0.000 0.985 58 E CA 0.839 57.129 56.400 -0.184 0.000 0.801 58 E CB -0.231 29.377 29.700 -0.154 0.000 0.750 58 E HN 0.616 nan 8.360 nan 0.000 0.452 59 A N 0.704 123.437 122.820 -0.146 0.000 1.969 59 A HA -0.104 4.219 4.320 0.005 0.000 0.218 59 A C 1.937 179.495 177.584 -0.043 0.000 1.169 59 A CA 0.933 52.916 52.037 -0.090 0.000 0.635 59 A CB -0.277 18.666 19.000 -0.096 0.000 0.810 59 A HN 0.157 nan 8.150 nan 0.000 0.445 60 L N 0.026 121.205 121.223 -0.073 0.000 2.611 60 L HA 0.203 4.546 4.340 0.005 0.000 0.229 60 L C 1.529 178.401 176.870 0.004 0.000 1.137 60 L CA 0.076 54.907 54.840 -0.015 0.000 0.901 60 L CB -0.038 42.028 42.059 0.010 0.000 1.098 60 L HN 0.610 nan 8.230 nan 0.000 0.456 61 I N -3.450 117.114 120.570 -0.009 0.000 4.018 61 I HA 0.162 4.335 4.170 0.005 0.000 0.337 61 I C 0.857 176.983 176.117 0.015 0.000 1.327 61 I CA -0.213 61.092 61.300 0.008 0.000 1.100 61 I CB -0.321 37.679 38.000 -0.000 0.000 1.025 61 I HN 0.038 nan 8.210 nan 0.000 0.396 62 T N -1.267 113.302 114.554 0.026 0.000 2.868 62 T HA 0.331 4.684 4.350 0.005 0.000 0.292 62 T C 1.127 175.865 174.700 0.063 0.000 1.028 62 T CA -0.504 61.624 62.100 0.046 0.000 1.059 62 T CB 1.660 70.567 68.868 0.067 0.000 0.991 62 T HN 0.238 nan 8.240 nan 0.000 0.531 63 R N 0.052 120.589 120.500 0.061 0.000 2.105 63 R HA -0.135 4.208 4.340 0.005 0.000 0.239 63 R C 1.989 178.319 176.300 0.050 0.000 1.135 63 R CA 1.562 57.691 56.100 0.048 0.000 0.967 63 R CB -0.810 29.515 30.300 0.041 0.000 0.861 63 R HN 0.821 nan 8.270 nan 0.000 0.442 64 Y N 1.512 121.804 120.300 -0.013 0.000 2.040 64 Y HA -0.354 4.198 4.550 0.004 0.000 0.275 64 Y C 2.418 178.306 175.900 -0.020 0.000 1.171 64 Y CA 1.960 60.050 58.100 -0.016 0.000 1.123 64 Y CB -0.404 38.044 38.460 -0.020 0.000 0.963 64 Y HN 0.072 nan 8.280 nan 0.000 0.493 65 A N -0.303 122.595 122.820 0.130 0.000 1.898 65 A HA -0.188 4.135 4.320 0.005 0.000 0.216 65 A C 2.077 179.615 177.584 -0.077 0.000 1.181 65 A CA 1.765 53.829 52.037 0.045 0.000 0.620 65 A CB -0.867 18.193 19.000 0.101 0.000 0.819 65 A HN 0.577 nan 8.150 nan 0.000 0.442 66 E N 0.177 120.347 120.200 -0.051 0.000 2.058 66 E HA -0.226 4.127 4.350 0.005 0.000 0.194 66 E C 2.180 178.724 176.600 -0.093 0.000 0.997 66 E CA 1.965 58.331 56.400 -0.057 0.000 0.801 66 E CB -0.310 29.392 29.700 0.004 0.000 0.746 66 E HN 0.707 nan 8.360 nan 0.000 0.450 67 Q N -0.710 119.014 119.800 -0.127 0.000 2.119 67 Q HA -0.103 4.240 4.340 0.005 0.000 0.201 67 Q C 2.182 178.058 176.000 -0.208 0.000 0.972 67 Q CA 1.213 56.925 55.803 -0.152 0.000 0.847 67 Q CB -0.182 28.455 28.738 -0.168 0.000 0.903 67 Q HN 0.382 nan 8.270 nan 0.000 0.433 68 A N 1.128 123.758 122.820 -0.316 0.000 1.902 68 A HA -0.135 4.188 4.320 0.005 0.000 0.217 68 A C 2.280 179.769 177.584 -0.159 0.000 1.181 68 A CA 1.626 53.489 52.037 -0.291 0.000 0.623 68 A CB -0.661 18.117 19.000 -0.370 0.000 0.818 68 A HN 0.399 nan 8.150 nan 0.000 0.443 69 A N -0.145 122.590 122.820 -0.141 0.000 1.930 69 A HA -0.141 4.182 4.320 0.005 0.000 0.217 69 A C 1.737 179.260 177.584 -0.102 0.000 1.175 69 A CA 1.770 53.734 52.037 -0.122 0.000 0.627 69 A CB -0.492 18.404 19.000 -0.173 0.000 0.815 69 A HN 0.450 nan 8.150 nan 0.000 0.443 70 D N -0.506 119.837 120.400 -0.094 0.000 2.144 70 D HA -0.147 4.496 4.640 0.005 0.000 0.199 70 D C 1.872 178.138 176.300 -0.058 0.000 0.984 70 D CA 1.370 55.334 54.000 -0.060 0.000 0.834 70 D CB -0.312 40.461 40.800 -0.046 0.000 0.955 70 D HN 0.714 nan 8.370 nan 0.000 0.465 71 E N 0.404 120.558 120.200 -0.076 0.000 2.031 71 E HA -0.150 4.203 4.350 0.005 0.000 0.193 71 E C 2.303 178.873 176.600 -0.050 0.000 0.994 71 E CA 0.626 56.987 56.400 -0.065 0.000 0.800 71 E CB -0.097 29.555 29.700 -0.081 0.000 0.752 71 E HN 0.202 nan 8.360 nan 0.000 0.447 72 L N 0.369 121.560 121.223 -0.052 0.000 2.083 72 L HA -0.169 4.174 4.340 0.005 0.000 0.209 72 L C 2.943 179.797 176.870 -0.027 0.000 1.083 72 L CA 1.237 56.055 54.840 -0.037 0.000 0.752 72 L CB -0.397 41.642 42.059 -0.033 0.000 0.899 72 L HN 0.125 nan 8.230 nan 0.000 0.433 73 R N 0.174 120.657 120.500 -0.028 0.000 2.090 73 R HA -0.147 4.196 4.340 0.005 0.000 0.228 73 R C 2.128 178.419 176.300 -0.016 0.000 1.110 73 R CA 1.259 57.351 56.100 -0.014 0.000 0.973 73 R CB 0.026 30.318 30.300 -0.014 0.000 0.869 73 R HN 0.406 nan 8.270 nan 0.000 0.440 74 E N -0.022 120.164 120.200 -0.024 0.000 2.072 74 E HA -0.152 4.201 4.350 0.005 0.000 0.191 74 E C 1.935 178.524 176.600 -0.019 0.000 0.985 74 E CA 0.999 57.385 56.400 -0.022 0.000 0.801 74 E CB 0.100 29.784 29.700 -0.026 0.000 0.750 74 E HN 0.310 nan 8.360 nan 0.000 0.452 75 R N 0.312 120.798 120.500 -0.022 0.000 2.328 75 R HA 0.027 4.370 4.340 0.005 0.000 0.207 75 R C 2.085 178.371 176.300 -0.025 0.000 1.056 75 R CA 0.411 56.497 56.100 -0.023 0.000 1.016 75 R CB 0.020 30.304 30.300 -0.027 0.000 0.872 75 R HN -0.039 nan 8.270 nan 0.000 0.471 76 S N 0.699 116.386 115.700 -0.020 0.000 2.474 76 S HA -0.003 4.470 4.470 0.005 0.000 0.235 76 S C 0.520 175.115 174.600 -0.009 0.000 0.997 76 S CA 0.505 58.692 58.200 -0.022 0.000 0.949 76 S CB -0.015 63.182 63.200 -0.004 0.000 0.766 76 S HN 0.050 nan 8.310 nan 0.000 0.517 77 L N 1.627 122.853 121.223 0.006 0.000 2.417 77 L HA 0.332 4.675 4.340 0.005 0.000 0.268 77 L C -0.128 176.757 176.870 0.026 0.000 1.158 77 L CA 0.337 55.199 54.840 0.035 0.000 0.819 77 L CB 0.330 42.408 42.059 0.032 0.000 1.112 77 L HN 0.106 nan 8.230 nan 0.000 0.458 78 L N 2.175 123.432 121.223 0.057 0.000 2.325 78 L HA 0.420 4.763 4.340 0.005 0.000 0.278 78 L C -0.197 176.704 176.870 0.051 0.000 1.023 78 L CA -0.745 54.112 54.840 0.028 0.000 0.811 78 L CB 1.082 43.133 42.059 -0.013 0.000 1.249 78 L HN 0.649 nan 8.230 nan 0.000 0.431 79 N N 2.708 121.426 118.700 0.030 0.000 2.602 79 N HA 0.374 5.117 4.740 0.005 0.000 0.238 79 N C 0.009 175.540 175.510 0.035 0.000 1.084 79 N CA -0.289 52.781 53.050 0.034 0.000 0.952 79 N CB 0.986 39.486 38.487 0.020 0.000 1.244 79 N HN 0.620 nan 8.380 nan 0.000 0.512 80 I N -0.194 120.411 120.570 0.057 0.000 4.398 80 I HA 0.216 4.389 4.170 0.005 0.000 0.310 80 I C 1.542 177.696 176.117 0.062 0.000 1.232 80 I CA -0.254 61.080 61.300 0.056 0.000 1.312 80 I CB 0.136 38.173 38.000 0.061 0.000 1.347 80 I HN 0.590 nan 8.210 nan 0.000 0.454 81 G N 2.847 111.693 108.800 0.076 0.000 2.785 81 G HA2 0.131 4.094 3.960 0.005 0.000 0.256 81 G HA3 0.131 4.094 3.960 0.005 0.000 0.256 81 G C -2.003 172.918 174.900 0.035 0.000 1.248 81 G CA -0.333 44.802 45.100 0.057 0.000 0.914 81 G HN 0.088 nan 8.290 nan 0.000 0.580 82 P HA 0.277 nan 4.420 nan 0.000 0.271 82 P C -0.530 176.783 177.300 0.022 0.000 1.216 82 P CA -0.089 63.023 63.100 0.020 0.000 0.776 82 P CB 0.949 32.657 31.700 0.013 0.000 0.881 83 L N 4.179 125.409 121.223 0.011 0.000 2.334 83 L HA 0.428 4.771 4.340 0.005 0.000 0.275 83 L C -1.629 175.234 176.870 -0.012 0.000 1.036 83 L CA -2.283 52.558 54.840 0.001 0.000 0.807 83 L CB 0.696 42.732 42.059 -0.038 0.000 1.231 83 L HN 0.330 nan 8.230 nan 0.000 0.438 84 P HA -0.061 nan 4.420 nan 0.000 0.264 84 P C -0.800 176.478 177.300 -0.036 0.000 1.183 84 P CA -0.124 62.966 63.100 -0.016 0.000 0.763 84 P CB 0.408 32.101 31.700 -0.012 0.000 0.807 85 N N 2.815 121.497 118.700 -0.030 0.000 2.402 85 N HA -0.016 4.727 4.740 0.005 0.000 0.259 85 N C 0.947 176.418 175.510 -0.065 0.000 1.167 85 N CA -0.188 52.836 53.050 -0.043 0.000 0.949 85 N CB 0.213 38.687 38.487 -0.022 0.000 1.212 85 N HN 0.304 nan 8.380 nan 0.000 0.493 86 L N 5.004 126.171 121.223 -0.093 0.000 2.201 86 L HA -0.035 4.307 4.340 0.005 0.000 0.212 86 L C 2.215 178.978 176.870 -0.178 0.000 1.105 86 L CA 1.646 56.414 54.840 -0.119 0.000 0.775 86 L CB -0.346 41.636 42.059 -0.129 0.000 0.913 86 L HN 0.537 nan 8.230 nan 0.000 0.440 87 K N -0.744 119.528 120.400 -0.213 0.000 2.057 87 K HA -0.173 4.150 4.320 0.005 0.000 0.207 87 K C 1.859 178.186 176.600 -0.456 0.000 1.049 87 K CA 1.450 57.512 56.287 -0.375 0.000 0.931 87 K CB 0.010 32.317 32.500 -0.321 0.000 0.714 87 K HN 0.311 nan 8.250 nan 0.000 0.440 88 E N 0.527 120.630 120.200 -0.160 0.000 2.150 88 E HA -0.188 4.165 4.350 0.005 0.000 0.193 88 E C 2.031 178.654 176.600 0.038 0.000 0.985 88 E CA 0.831 57.256 56.400 0.041 0.000 0.814 88 E CB -0.136 29.611 29.700 0.078 0.000 0.752 88 E HN 0.187 nan 8.360 nan 0.000 0.466 89 R N 1.164 121.648 120.500 -0.026 0.000 2.081 89 R HA -0.048 4.295 4.340 0.005 0.000 0.235 89 R C 2.305 178.628 176.300 0.039 0.000 1.131 89 R CA 1.067 57.169 56.100 0.004 0.000 0.960 89 R CB -0.601 29.685 30.300 -0.023 0.000 0.856 89 R HN 0.170 nan 8.270 nan 0.000 0.436 90 L N -1.036 120.169 121.223 -0.032 0.000 2.095 90 L HA -0.098 4.245 4.340 0.005 0.000 0.204 90 L C 2.107 179.135 176.870 0.264 0.000 1.080 90 L CA 0.862 55.745 54.840 0.072 0.000 0.759 90 L CB -0.688 41.234 42.059 -0.227 0.000 0.914 90 L HN 0.124 nan 8.230 nan 0.000 0.439 91 Y N 0.775 121.143 120.300 0.113 0.000 2.102 91 Y HA -0.317 4.236 4.550 0.005 0.000 0.280 91 Y C 2.714 178.654 175.900 0.066 0.000 1.178 91 Y CA 1.017 59.167 58.100 0.083 0.000 1.146 91 Y CB -1.213 37.270 38.460 0.037 0.000 0.968 91 Y HN 0.150 nan 8.280 nan 0.000 0.504 92 A N -0.694 122.268 122.820 0.236 0.000 2.125 92 A HA 0.056 4.378 4.320 0.005 0.000 0.219 92 A C 2.251 179.898 177.584 0.104 0.000 1.156 92 A CA 1.592 53.709 52.037 0.133 0.000 0.671 92 A CB -0.853 18.207 19.000 0.101 0.000 0.794 92 A HN 0.377 nan 8.150 nan 0.000 0.459 93 A N -2.608 120.302 122.820 0.149 0.000 2.303 93 A HA 0.545 4.868 4.320 0.005 0.000 0.217 93 A C 1.347 178.888 177.584 -0.072 0.000 1.205 93 A CA 1.272 53.375 52.037 0.110 0.000 0.875 93 A CB 0.011 19.157 19.000 0.244 0.000 0.910 93 A HN 1.193 nan 8.150 nan 0.000 0.501 94 G N -1.352 107.384 108.800 -0.106 0.000 2.556 94 G HA2 0.344 4.307 3.960 0.005 0.000 0.114 94 G HA3 0.344 4.307 3.960 0.005 0.000 0.114 94 G C -0.964 173.882 174.900 -0.090 0.000 0.956 94 G CA -0.248 44.576 45.100 -0.459 0.000 1.263 94 G HN 0.154 nan 8.290 nan 0.000 0.486 95 F N 2.496 122.501 119.950 0.091 0.000 2.565 95 F HA 0.585 5.115 4.527 0.005 0.000 0.313 95 F C -0.537 175.336 175.800 0.121 0.000 1.091 95 F CA -0.522 57.506 58.000 0.046 0.000 0.915 95 F CB 2.395 41.371 39.000 -0.041 0.000 1.208 95 F HN 0.558 nan 8.300 nan 0.000 0.453 96 D N -0.144 120.414 120.400 0.265 0.000 2.440 96 D HA 0.253 4.896 4.640 0.005 0.000 0.258 96 D C 0.319 176.747 176.300 0.213 0.000 1.092 96 D CA -0.496 53.643 54.000 0.232 0.000 1.016 96 D CB 0.647 41.520 40.800 0.123 0.000 1.141 96 D HN 0.287 nan 8.370 nan 0.000 0.552 97 D N -0.069 120.460 120.400 0.214 0.000 2.133 97 D HA -0.106 4.537 4.640 0.005 0.000 0.195 97 D C 2.185 178.514 176.300 0.049 0.000 0.997 97 D CA 1.862 55.946 54.000 0.140 0.000 0.840 97 D CB -0.702 40.171 40.800 0.121 0.000 0.947 97 D HN 0.654 nan 8.370 nan 0.000 0.452 98 G N 0.558 109.392 108.800 0.056 0.000 2.446 98 G HA2 -0.282 3.681 3.960 0.005 0.000 0.217 98 G HA3 -0.282 3.681 3.960 0.005 0.000 0.217 98 G C 1.550 176.462 174.900 0.021 0.000 1.168 98 G CA 0.736 45.859 45.100 0.038 0.000 0.771 98 G HN 0.317 nan 8.290 nan 0.000 0.551 99 E N -0.206 120.018 120.200 0.040 0.000 2.107 99 E HA 0.046 4.399 4.350 0.005 0.000 0.191 99 E C 2.473 178.932 176.600 -0.235 0.000 0.982 99 E CA 0.227 56.623 56.400 -0.007 0.000 0.809 99 E CB -0.069 29.728 29.700 0.162 0.000 0.756 99 E HN 0.467 nan 8.360 nan 0.000 0.459 100 I N 1.074 121.528 120.570 -0.194 0.000 2.493 100 I HA -0.222 3.951 4.170 0.005 0.000 0.254 100 I C 2.415 178.361 176.117 -0.285 0.000 1.160 100 I CA 0.863 61.977 61.300 -0.309 0.000 1.445 100 I CB 0.041 37.884 38.000 -0.262 0.000 1.086 100 I HN 0.052 nan 8.210 nan 0.000 0.433 101 E N 1.510 121.598 120.200 -0.187 0.000 2.072 101 E HA -0.175 4.178 4.350 0.005 0.000 0.190 101 E C 2.028 178.525 176.600 -0.172 0.000 0.982 101 E CA 1.406 57.703 56.400 -0.171 0.000 0.803 101 E CB 0.015 29.658 29.700 -0.096 0.000 0.755 101 E HN 0.249 nan 8.360 nan 0.000 0.453 102 K N -0.154 120.164 120.400 -0.136 0.000 2.044 102 K HA -0.151 4.172 4.320 0.005 0.000 0.210 102 K C 2.145 178.608 176.600 -0.228 0.000 1.049 102 K CA 1.696 57.938 56.287 -0.075 0.000 0.927 102 K CB -0.399 32.163 32.500 0.104 0.000 0.713 102 K HN 0.049 nan 8.250 nan 0.000 0.443 103 V N 1.358 120.924 119.914 -0.580 0.000 2.295 103 V HA -0.273 3.850 4.120 0.005 0.000 0.246 103 V C 2.491 178.400 176.094 -0.308 0.000 1.049 103 V CA 1.960 63.885 62.300 -0.625 0.000 1.024 103 V CB -0.527 30.823 31.823 -0.789 0.000 0.648 103 V HN 0.345 nan 8.190 nan 0.000 0.447 104 R N 0.033 120.338 120.500 -0.326 0.000 2.083 104 R HA -0.181 4.162 4.340 0.005 0.000 0.237 104 R C 2.518 178.589 176.300 -0.381 0.000 1.137 104 R CA 1.742 57.609 56.100 -0.388 0.000 0.951 104 R CB -0.281 29.711 30.300 -0.514 0.000 0.851 104 R HN 0.399 nan 8.270 nan 0.000 0.434 105 R N -0.263 120.090 120.500 -0.245 0.000 2.103 105 R HA -0.134 4.209 4.340 0.005 0.000 0.242 105 R C 2.247 178.598 176.300 0.085 0.000 1.142 105 R CA 1.814 57.873 56.100 -0.067 0.000 0.960 105 R CB -0.317 29.982 30.300 -0.001 0.000 0.858 105 R HN 0.153 nan 8.270 nan 0.000 0.439 106 V N 1.158 121.130 119.914 0.097 0.000 2.379 106 V HA -0.194 3.929 4.120 0.005 0.000 0.245 106 V C 2.278 178.556 176.094 0.307 0.000 1.044 106 V CA 1.454 63.881 62.300 0.211 0.000 1.036 106 V CB -0.360 31.632 31.823 0.281 0.000 0.664 106 V HN 0.277 nan 8.190 nan 0.000 0.453 107 L N -1.402 119.942 121.223 0.202 0.000 2.012 107 L HA -0.209 4.134 4.340 0.005 0.000 0.210 107 L C 2.607 179.726 176.870 0.415 0.000 1.073 107 L CA 1.798 56.792 54.840 0.257 0.000 0.748 107 L CB -0.672 41.488 42.059 0.169 0.000 0.891 107 L HN 0.287 nan 8.230 nan 0.000 0.431 108 Y N -0.115 120.272 120.300 0.147 0.000 2.145 108 Y HA -0.213 4.339 4.550 0.004 0.000 0.286 108 Y C 2.649 178.764 175.900 0.358 0.000 1.145 108 Y CA 0.604 58.812 58.100 0.180 0.000 1.148 108 Y CB -1.266 37.234 38.460 0.065 0.000 0.981 108 Y HN 0.133 nan 8.280 nan 0.000 0.507 109 A N -0.042 123.084 122.820 0.511 0.000 1.873 109 A HA -0.239 4.084 4.320 0.005 0.000 0.218 109 A C 2.137 179.926 177.584 0.341 0.000 1.193 109 A CA 2.061 54.319 52.037 0.369 0.000 0.629 109 A CB -1.393 17.628 19.000 0.035 0.000 0.826 109 A HN 0.350 nan 8.150 nan 0.000 0.447 110 F N 0.614 120.684 119.950 0.200 0.000 2.102 110 F HA -0.156 4.376 4.527 0.008 0.000 0.298 110 F C 2.355 178.306 175.800 0.251 0.000 1.105 110 F CA 1.559 59.591 58.000 0.054 0.000 1.239 110 F CB -0.581 38.274 39.000 -0.241 0.000 0.991 110 F HN 0.216 nan 8.300 nan 0.000 0.474 111 N N -0.686 118.244 118.700 0.383 0.000 2.149 111 N HA -0.262 4.481 4.740 0.005 0.000 0.188 111 N C 1.816 177.497 175.510 0.286 0.000 1.019 111 N CA 1.403 54.612 53.050 0.265 0.000 0.857 111 N CB -0.887 37.692 38.487 0.153 0.000 0.997 111 N HN 0.346 nan 8.380 nan 0.000 0.426 112 Y N 0.979 121.444 120.300 0.276 0.000 2.133 112 Y HA -0.024 4.530 4.550 0.006 0.000 0.287 112 Y C 2.366 178.397 175.900 0.219 0.000 1.134 112 Y CA 1.947 60.202 58.100 0.258 0.000 1.133 112 Y CB -0.642 38.052 38.460 0.391 0.000 0.987 112 Y HN 0.018 nan 8.280 nan 0.000 0.502 113 G N -0.536 108.452 108.800 0.313 0.000 2.494 113 G HA2 -0.169 3.794 3.960 0.005 0.000 0.216 113 G HA3 -0.169 3.794 3.960 0.005 0.000 0.216 113 G C 1.434 176.455 174.900 0.202 0.000 1.140 113 G CA 0.557 45.706 45.100 0.081 0.000 0.801 113 G HN 0.308 nan 8.290 nan 0.000 0.536 114 N N 1.328 120.321 118.700 0.487 0.000 2.069 114 N HA -0.076 4.667 4.740 0.005 0.000 0.191 114 N C -0.240 175.411 175.510 0.235 0.000 1.031 114 N CA 1.479 54.808 53.050 0.464 0.000 0.852 114 N CB -0.983 37.736 38.487 0.387 0.000 1.018 114 N HN 0.260 nan 8.380 nan 0.000 0.423 115 P HA -0.104 nan 4.420 nan 0.000 0.220 115 P C 0.981 178.264 177.300 -0.028 0.000 1.148 115 P CA 1.439 64.554 63.100 0.025 0.000 0.803 115 P CB 0.071 31.756 31.700 -0.026 0.000 0.782 116 K N -0.950 119.379 120.400 -0.119 0.000 2.025 116 K HA -0.131 4.192 4.320 0.005 0.000 0.207 116 K C 2.380 178.877 176.600 -0.172 0.000 1.049 116 K CA 1.284 57.446 56.287 -0.209 0.000 0.933 116 K CB -0.694 31.570 32.500 -0.394 0.000 0.714 116 K HN 0.090 nan 8.250 nan 0.000 0.438 117 Y N 1.345 121.618 120.300 -0.046 0.000 2.207 117 Y HA -0.228 4.326 4.550 0.006 0.000 0.287 117 Y C 2.217 178.141 175.900 0.040 0.000 1.156 117 Y CA 0.811 58.903 58.100 -0.013 0.000 1.182 117 Y CB -0.594 37.874 38.460 0.013 0.000 0.979 117 Y HN 0.014 nan 8.280 nan 0.000 0.521 118 L N -0.158 121.184 121.223 0.199 0.000 2.013 118 L HA -0.234 4.109 4.340 0.005 0.000 0.212 118 L C 2.093 179.019 176.870 0.094 0.000 1.073 118 L CA 1.753 56.676 54.840 0.137 0.000 0.753 118 L CB -0.967 41.149 42.059 0.095 0.000 0.890 118 L HN 0.232 nan 8.230 nan 0.000 0.432 119 L N -1.541 119.718 121.223 0.060 0.000 2.093 119 L HA -0.197 4.146 4.340 0.005 0.000 0.208 119 L C 2.420 179.331 176.870 0.068 0.000 1.085 119 L CA 0.820 55.689 54.840 0.048 0.000 0.755 119 L CB -0.520 41.551 42.059 0.021 0.000 0.904 119 L HN 0.365 nan 8.230 nan 0.000 0.435 120 L N -0.217 121.058 121.223 0.086 0.000 2.027 120 L HA -0.184 4.159 4.340 0.005 0.000 0.206 120 L C 2.315 179.263 176.870 0.131 0.000 1.074 120 L CA 1.763 56.678 54.840 0.124 0.000 0.745 120 L CB -0.378 41.785 42.059 0.172 0.000 0.898 120 L HN 0.061 nan 8.230 nan 0.000 0.433 121 I N -0.614 120.039 120.570 0.139 0.000 2.394 121 I HA -0.196 3.977 4.170 0.005 0.000 0.251 121 I C 2.294 178.469 176.117 0.096 0.000 1.136 121 I CA 1.381 62.754 61.300 0.123 0.000 1.425 121 I CB -1.995 36.087 38.000 0.136 0.000 1.079 121 I HN 0.295 nan 8.210 nan 0.000 0.425 122 T N 1.332 115.934 114.554 0.080 0.000 2.777 122 T HA -0.039 4.314 4.350 0.005 0.000 0.266 122 T C 2.135 176.868 174.700 0.055 0.000 1.040 122 T CA 1.358 63.490 62.100 0.054 0.000 1.141 122 T CB -0.272 68.621 68.868 0.042 0.000 0.868 122 T HN 0.411 nan 8.240 nan 0.000 0.444 123 A N 1.767 124.624 122.820 0.061 0.000 1.883 123 A HA -0.030 4.293 4.320 0.005 0.000 0.217 123 A C 2.330 179.951 177.584 0.062 0.000 1.186 123 A CA 1.291 53.358 52.037 0.051 0.000 0.624 123 A CB -0.964 18.062 19.000 0.043 0.000 0.822 123 A HN 0.464 nan 8.150 nan 0.000 0.444 124 L N -0.772 120.504 121.223 0.089 0.000 2.042 124 L HA -0.177 4.166 4.340 0.005 0.000 0.210 124 L C 2.917 179.850 176.870 0.105 0.000 1.076 124 L CA 1.745 56.661 54.840 0.125 0.000 0.749 124 L CB -0.701 41.469 42.059 0.186 0.000 0.893 124 L HN 0.524 nan 8.230 nan 0.000 0.432 125 S N -0.685 115.063 115.700 0.080 0.000 2.368 125 S HA -0.143 4.330 4.470 0.005 0.000 0.224 125 S C 1.909 176.543 174.600 0.057 0.000 1.029 125 S CA 0.942 59.180 58.200 0.064 0.000 0.988 125 S CB -0.036 63.201 63.200 0.062 0.000 0.838 125 S HN 0.337 nan 8.310 nan 0.000 0.462 126 E N 1.954 122.183 120.200 0.049 0.000 2.051 126 E HA -0.050 4.303 4.350 0.005 0.000 0.192 126 E C 1.582 178.203 176.600 0.037 0.000 0.991 126 E CA 0.917 57.341 56.400 0.041 0.000 0.799 126 E CB -0.972 28.747 29.700 0.032 0.000 0.748 126 E HN 0.716 nan 8.360 nan 0.000 0.449 132 P HA 0.197 nan 4.420 nan 0.000 0.276 132 P C -1.058 176.239 177.300 -0.004 0.000 1.230 132 P CA -0.376 62.722 63.100 -0.004 0.000 0.776 132 P CB 0.775 32.471 31.700 -0.008 0.000 0.888 133 V N 2.711 122.618 119.914 -0.011 0.000 2.656 133 V HA 0.703 4.826 4.120 0.005 0.000 0.307 133 V C 0.795 176.867 176.094 -0.037 0.000 1.051 133 V CA 0.250 62.541 62.300 -0.015 0.000 0.893 133 V CB 0.965 32.784 31.823 -0.006 0.000 0.999 133 V HN 1.010 nan 8.190 nan 0.000 0.426 134 G N 3.287 112.054 108.800 -0.055 0.000 2.598 134 G HA2 0.230 4.193 3.960 0.005 0.000 0.269 134 G HA3 0.230 4.193 3.960 0.005 0.000 0.269 134 G C 0.941 175.788 174.900 -0.089 0.000 1.289 134 G CA 0.179 45.223 45.100 -0.093 0.000 0.926 134 G HN 2.468 nan 8.290 nan 0.000 0.567 135 G N -1.948 106.794 108.800 -0.098 0.000 2.153 135 G HA2 0.265 4.228 3.960 0.005 0.000 0.252 135 G HA3 0.265 4.228 3.960 0.005 0.000 0.252 135 G C 0.795 175.643 174.900 -0.087 0.000 0.994 135 G CA 1.255 46.306 45.100 -0.081 0.000 0.698 135 G HN 2.521 nan 8.290 nan 0.000 0.521 136 A N -0.524 122.223 122.820 -0.121 0.000 2.264 136 A HA 0.729 5.052 4.320 0.005 0.000 0.304 136 A C 0.357 177.873 177.584 -0.114 0.000 1.100 136 A CA -0.342 51.623 52.037 -0.120 0.000 0.839 136 A CB 0.590 19.492 19.000 -0.163 0.000 1.121 136 A HN 0.415 nan 8.150 nan 0.000 0.496 137 E N 0.060 120.209 120.200 -0.084 0.000 2.180 137 E HA 0.389 4.742 4.350 0.005 0.000 0.283 137 E C -0.509 176.049 176.600 -0.070 0.000 1.061 137 E CA -0.172 56.189 56.400 -0.065 0.000 0.861 137 E CB 1.072 30.748 29.700 -0.040 0.000 1.056 137 E HN 0.583 nan 8.360 nan 0.000 0.407 138 V N 0.711 120.582 119.914 -0.072 0.000 3.078 138 V HA 0.555 4.678 4.120 0.005 0.000 0.311 138 V C -0.010 176.072 176.094 -0.019 0.000 1.138 138 V CA -0.864 61.406 62.300 -0.050 0.000 1.007 138 V CB 1.955 33.712 31.823 -0.111 0.000 1.045 138 V HN 0.696 nan 8.190 nan 0.000 0.432 139 S N 2.708 118.414 115.700 0.010 0.000 2.580 139 S HA 0.190 4.663 4.470 0.005 0.000 0.266 139 S C 1.139 175.744 174.600 0.008 0.000 1.354 139 S CA 0.458 58.666 58.200 0.012 0.000 1.008 139 S CB 0.909 64.123 63.200 0.024 0.000 0.898 139 S HN 1.202 nan 8.310 nan 0.000 0.555 140 S N 1.403 117.106 115.700 0.005 0.000 2.368 140 S HA -0.107 4.366 4.470 0.005 0.000 0.225 140 S C 1.778 176.385 174.600 0.011 0.000 1.030 140 S CA 1.623 59.824 58.200 0.003 0.000 0.999 140 S CB -0.663 62.537 63.200 0.001 0.000 0.844 140 S HN 0.823 nan 8.310 nan 0.000 0.459 141 E N 1.623 121.833 120.200 0.016 0.000 2.038 141 E HA -0.052 4.301 4.350 0.005 0.000 0.195 141 E C 1.931 178.550 176.600 0.033 0.000 1.000 141 E CA 0.901 57.314 56.400 0.021 0.000 0.803 141 E CB -0.406 29.306 29.700 0.021 0.000 0.750 141 E HN 0.400 nan 8.360 nan 0.000 0.448 142 L N -0.160 121.092 121.223 0.050 0.000 2.313 142 L HA 0.011 4.354 4.340 0.005 0.000 0.214 142 L C 2.328 179.248 176.870 0.083 0.000 1.119 142 L CA 0.573 55.466 54.840 0.087 0.000 0.809 142 L CB -0.085 42.062 42.059 0.147 0.000 0.933 142 L HN 0.016 nan 8.230 nan 0.000 0.449 143 R N 0.205 120.729 120.500 0.040 0.000 2.240 143 R HA 0.136 4.479 4.340 0.005 0.000 0.203 143 R C 0.968 177.275 176.300 0.010 0.000 1.011 143 R CA 0.205 56.313 56.100 0.013 0.000 1.007 143 R CB 0.152 30.445 30.300 -0.011 0.000 0.911 143 R HN 0.227 nan 8.270 nan 0.000 0.468 144 A N 0.377 123.207 122.820 0.017 0.000 2.425 144 A HA 0.224 4.547 4.320 0.005 0.000 0.242 144 A C -0.019 177.573 177.584 0.014 0.000 1.077 144 A CA 0.004 52.047 52.037 0.011 0.000 0.781 144 A CB 0.599 19.607 19.000 0.013 0.000 1.020 144 A HN 0.212 nan 8.150 nan 0.000 0.494 145 S N -0.247 115.457 115.700 0.006 0.000 2.632 145 S HA 0.513 4.986 4.470 0.005 0.000 0.271 145 S C 0.389 174.997 174.600 0.013 0.000 1.260 145 S CA -0.244 57.960 58.200 0.006 0.000 1.010 145 S CB 0.569 63.767 63.200 -0.003 0.000 0.965 145 S HN 0.693 nan 8.310 nan 0.000 0.534 146 I N -0.206 120.374 120.570 0.017 0.000 2.664 146 I HA 0.597 4.770 4.170 0.005 0.000 0.308 146 I C -2.650 173.475 176.117 0.013 0.000 0.984 146 I CA -2.734 58.580 61.300 0.022 0.000 1.213 146 I CB 0.280 38.303 38.000 0.038 0.000 1.379 146 I HN 0.284 nan 8.210 nan 0.000 0.501 147 P HA 0.148 nan 4.420 nan 0.000 0.267 147 P C -1.000 176.292 177.300 -0.014 0.000 1.205 147 P CA -0.150 62.950 63.100 -0.001 0.000 0.765 147 P CB 0.477 32.177 31.700 0.000 0.000 0.828 148 K N 1.890 122.276 120.400 -0.023 0.000 2.154 148 K HA 0.555 4.878 4.320 0.005 0.000 0.264 148 K C 0.319 176.869 176.600 -0.082 0.000 1.008 148 K CA 0.335 56.594 56.287 -0.046 0.000 0.937 148 K CB 0.336 32.820 32.500 -0.026 0.000 1.002 148 K HN 0.774 nan 8.250 nan 0.000 0.469 149 G N 1.391 110.092 108.800 -0.164 0.000 2.619 149 G HA2 -0.156 3.807 3.960 0.005 0.000 0.686 149 G HA3 -0.156 3.807 3.960 0.005 0.000 0.686 149 G C -1.511 173.220 174.900 -0.281 0.000 1.256 149 G CA -0.951 44.015 45.100 -0.223 0.000 0.826 149 G HN 0.760 nan 8.290 nan 0.000 0.619 150 H N 1.975 120.999 119.070 -0.078 0.000 2.646 150 H HA 0.479 5.038 4.556 0.005 0.000 0.325 150 H C -0.873 174.372 175.328 -0.139 0.000 1.075 150 H CA -0.198 55.766 56.048 -0.140 0.000 1.421 150 H CB 0.610 30.290 29.762 -0.137 0.000 1.461 150 H HN 0.621 nan 8.280 nan 0.000 0.525 151 P HA -0.023 nan 4.420 nan 0.000 0.281 151 P C 0.337 177.647 177.300 0.015 0.000 1.274 151 P CA -0.272 62.792 63.100 -0.060 0.000 0.794 151 P CB 1.212 32.840 31.700 -0.120 0.000 1.201 152 K N -0.668 119.798 120.400 0.110 0.000 1.984 152 K HA 0.023 4.346 4.320 0.005 0.000 0.209 152 K C 1.515 178.203 176.600 0.147 0.000 1.046 152 K CA 1.489 57.844 56.287 0.114 0.000 0.934 152 K CB -0.817 31.750 32.500 0.111 0.000 0.717 152 K HN 0.598 nan 8.250 nan 0.000 0.438 156 P HA 0.095 nan 4.420 nan 0.000 0.225 156 P C 0.101 177.158 177.300 -0.405 0.000 1.156 156 P CA 0.517 63.276 63.100 -0.569 0.000 0.787 156 P CB 1.022 32.633 31.700 -0.148 0.000 0.802 157 L N -0.890 120.221 121.223 -0.187 0.000 2.565 157 L HA 0.360 4.703 4.340 0.005 0.000 0.261 157 L C -1.389 175.470 176.870 -0.018 0.000 0.932 157 L CA -0.817 53.989 54.840 -0.057 0.000 0.878 157 L CB 1.785 43.842 42.059 -0.004 0.000 1.333 157 L HN -0.289 nan 8.230 nan 0.000 0.409 158 L N 5.815 127.053 121.223 0.026 0.000 2.325 158 L HA 0.602 4.945 4.340 0.005 0.000 0.279 158 L C -1.904 174.997 176.870 0.052 0.000 1.054 158 L CA -1.662 53.199 54.840 0.036 0.000 0.804 158 L CB 1.435 43.512 42.059 0.030 0.000 1.200 158 L HN 0.506 nan 8.230 nan 0.000 0.436 159 P HA 0.222 nan 4.420 nan 0.000 0.281 159 P C -1.129 176.176 177.300 0.008 0.000 1.286 159 P CA -0.063 63.041 63.100 0.007 0.000 0.772 159 P CB 0.570 32.248 31.700 -0.037 0.000 0.862 160 L N 3.785 125.024 121.223 0.026 0.000 2.307 160 L HA 0.365 4.708 4.340 0.005 0.000 0.284 160 L C 0.444 177.315 176.870 0.001 0.000 1.023 160 L CA -1.401 53.454 54.840 0.024 0.000 0.810 160 L CB 1.975 44.069 42.059 0.058 0.000 1.231 160 L HN 0.090 nan 8.230 nan 0.000 0.423 161 V N 1.780 121.683 119.914 -0.017 0.000 2.521 161 V HA -0.031 4.092 4.120 0.005 0.000 0.286 161 V C 0.167 176.263 176.094 0.003 0.000 1.034 161 V CA -0.026 62.263 62.300 -0.019 0.000 1.045 161 V CB 1.062 32.866 31.823 -0.030 0.000 0.974 161 V HN 0.668 nan 8.190 nan 0.000 0.480 162 D N 4.395 124.799 120.400 0.008 0.000 2.325 162 D HA 0.366 5.009 4.640 0.005 0.000 0.251 162 D C 0.830 177.143 176.300 0.022 0.000 1.196 162 D CA 0.185 54.201 54.000 0.026 0.000 0.866 162 D CB 1.805 42.615 40.800 0.017 0.000 1.101 162 D HN 0.547 nan 8.370 nan 0.000 0.476 163 A N 3.013 125.866 122.820 0.055 0.000 2.014 163 A HA -0.111 4.212 4.320 0.005 0.000 0.218 163 A C 2.074 179.677 177.584 0.032 0.000 1.163 163 A CA 1.711 53.782 52.037 0.058 0.000 0.652 163 A CB -0.829 18.230 19.000 0.098 0.000 0.808 163 A HN 0.704 nan 8.150 nan 0.000 0.449 164 T N -1.704 112.837 114.554 -0.022 0.000 2.833 164 T HA -0.121 4.232 4.350 0.005 0.000 0.269 164 T C 1.555 176.203 174.700 -0.087 0.000 1.054 164 T CA 1.719 63.736 62.100 -0.139 0.000 1.135 164 T CB -0.308 68.331 68.868 -0.381 0.000 0.869 164 T HN 0.525 nan 8.240 nan 0.000 0.466 165 K N 1.061 121.427 120.400 -0.057 0.000 2.374 165 K HA 0.516 4.839 4.320 0.005 0.000 0.196 165 K C 0.918 177.503 176.600 -0.026 0.000 1.023 165 K CA 0.003 56.265 56.287 -0.042 0.000 1.103 165 K CB 0.352 32.830 32.500 -0.037 0.000 0.848 165 K HN 0.485 nan 8.250 nan 0.000 0.528 166 A N 1.765 124.576 122.820 -0.017 0.000 2.304 166 A HA 0.286 4.609 4.320 0.005 0.000 0.271 166 A C 0.480 178.060 177.584 -0.008 0.000 1.091 166 A CA -0.503 51.528 52.037 -0.010 0.000 0.812 166 A CB 0.395 19.394 19.000 -0.002 0.000 1.056 166 A HN 0.266 nan 8.150 nan 0.000 0.489 167 S N 0.698 116.394 115.700 -0.008 0.000 2.580 167 S HA 0.081 4.554 4.470 0.005 0.000 0.266 167 S C 1.177 175.776 174.600 -0.001 0.000 1.354 167 S CA 0.401 58.597 58.200 -0.006 0.000 1.008 167 S CB 0.166 63.362 63.200 -0.006 0.000 0.898 167 S HN 0.699 nan 8.310 nan 0.000 0.555 168 T N 0.756 115.310 114.554 -0.000 0.000 2.653 168 T HA -0.208 4.145 4.350 0.005 0.000 0.268 168 T C 1.687 176.388 174.700 0.001 0.000 1.035 168 T CA 1.989 64.091 62.100 0.002 0.000 1.154 168 T CB -0.628 68.241 68.868 0.001 0.000 0.862 168 T HN 0.811 nan 8.240 nan 0.000 0.441 169 E N 0.023 120.223 120.200 0.001 0.000 2.021 169 E HA -0.155 4.198 4.350 0.005 0.000 0.200 169 E C 2.274 178.875 176.600 0.001 0.000 1.015 169 E CA 1.623 58.024 56.400 0.001 0.000 0.824 169 E CB -0.167 29.535 29.700 0.004 0.000 0.762 169 E HN 0.281 nan 8.360 nan 0.000 0.454 170 V N 1.036 120.951 119.914 0.002 0.000 2.295 170 V HA -0.273 3.849 4.120 0.005 0.000 0.246 170 V C 2.488 178.584 176.094 0.002 0.000 1.049 170 V CA 2.071 64.372 62.300 0.002 0.000 1.024 170 V CB -0.603 31.219 31.823 -0.001 0.000 0.648 170 V HN 0.341 nan 8.190 nan 0.000 0.447 171 Q N -0.037 119.767 119.800 0.007 0.000 2.112 171 Q HA -0.199 4.144 4.340 0.005 0.000 0.206 171 Q C 2.359 178.363 176.000 0.006 0.000 0.987 171 Q CA 1.876 57.688 55.803 0.014 0.000 0.858 171 Q CB -0.597 28.154 28.738 0.020 0.000 0.905 171 Q HN 0.736 nan 8.270 nan 0.000 0.420 172 G N 0.690 109.489 108.800 -0.002 0.000 2.421 172 G HA2 -0.218 3.745 3.960 0.005 0.000 0.216 172 G HA3 -0.218 3.745 3.960 0.005 0.000 0.216 172 G C 1.385 176.267 174.900 -0.030 0.000 1.171 172 G CA 0.553 45.646 45.100 -0.012 0.000 0.775 172 G HN 0.182 nan 8.290 nan 0.000 0.543 173 L N -0.139 121.065 121.223 -0.031 0.000 2.046 173 L HA -0.005 4.338 4.340 0.005 0.000 0.208 173 L C 2.909 179.728 176.870 -0.085 0.000 1.077 173 L CA 0.586 55.393 54.840 -0.055 0.000 0.747 173 L CB -0.379 41.661 42.059 -0.032 0.000 0.896 173 L HN 0.184 nan 8.230 nan 0.000 0.432 174 L N -0.344 120.848 121.223 -0.051 0.000 2.044 174 L HA -0.179 4.164 4.340 0.005 0.000 0.205 174 L C 2.688 179.529 176.870 -0.048 0.000 1.075 174 L CA 0.920 55.731 54.840 -0.049 0.000 0.747 174 L CB -0.413 41.645 42.059 -0.002 0.000 0.903 174 L HN 0.181 nan 8.230 nan 0.000 0.435 175 K N 0.854 121.241 120.400 -0.022 0.000 2.063 175 K HA -0.224 4.099 4.320 0.005 0.000 0.208 175 K C 2.168 178.735 176.600 -0.056 0.000 1.048 175 K CA 1.534 57.813 56.287 -0.013 0.000 0.928 175 K CB -0.216 32.289 32.500 0.008 0.000 0.713 175 K HN 0.002 nan 8.250 nan 0.000 0.442 176 R N -0.362 120.088 120.500 -0.084 0.000 2.073 176 R HA -0.081 4.262 4.340 0.005 0.000 0.234 176 R C 2.185 178.376 176.300 -0.181 0.000 1.134 176 R CA 1.571 57.597 56.100 -0.122 0.000 0.952 176 R CB -0.564 29.669 30.300 -0.112 0.000 0.850 176 R HN 0.170 nan 8.270 nan 0.000 0.433 177 V N 0.514 120.289 119.914 -0.231 0.000 2.515 177 V HA -0.137 3.986 4.120 0.005 0.000 0.250 177 V C 2.071 178.054 176.094 -0.185 0.000 1.058 177 V CA 1.881 63.970 62.300 -0.351 0.000 1.064 177 V CB -0.102 31.277 31.823 -0.739 0.000 0.675 177 V HN 0.551 nan 8.190 nan 0.000 0.461 178 A N -0.472 122.284 122.820 -0.106 0.000 1.873 178 A HA -0.192 4.131 4.320 0.005 0.000 0.215 178 A C 1.962 179.525 177.584 -0.035 0.000 1.186 178 A CA 1.813 53.864 52.037 0.023 0.000 0.616 178 A CB -0.713 18.329 19.000 0.071 0.000 0.823 178 A HN 0.562 nan 8.150 nan 0.000 0.442 179 D N -0.307 120.026 120.400 -0.112 0.000 2.149 179 D HA -0.145 4.498 4.640 0.005 0.000 0.198 179 D C 1.807 177.786 176.300 -0.535 0.000 0.990 179 D CA 1.247 55.100 54.000 -0.246 0.000 0.839 179 D CB -0.454 40.239 40.800 -0.179 0.000 0.948 179 D HN 0.343 nan 8.370 nan 0.000 0.460 180 L N 0.383 121.349 121.223 -0.429 0.000 2.081 180 L HA -0.203 4.140 4.340 0.005 0.000 0.212 180 L C 1.536 177.981 176.870 -0.709 0.000 1.080 180 L CA 1.949 56.451 54.840 -0.562 0.000 0.754 180 L CB -0.412 41.363 42.059 -0.472 0.000 0.893 180 L HN 0.082 nan 8.230 nan 0.000 0.433 181 H N -2.513 116.221 119.070 -0.559 0.000 2.553 181 H HA 0.145 4.704 4.556 0.005 0.000 0.265 181 H C -0.390 174.704 175.328 -0.389 0.000 0.964 181 H CA 0.416 56.092 56.048 -0.619 0.000 1.156 181 H CB -0.060 29.023 29.762 -1.132 0.000 1.411 181 H HN 0.265 nan 8.280 nan 0.000 0.558 182 Y N -0.098 120.132 120.300 -0.116 0.000 3.078 182 Y HA -0.314 4.239 4.550 0.005 0.000 0.202 182 Y C -0.070 175.923 175.900 0.154 0.000 1.322 182 Y CA 0.212 58.321 58.100 0.015 0.000 1.118 182 Y CB -2.783 35.689 38.460 0.020 0.000 1.343 182 Y HN 0.509 nan 8.280 nan 0.000 0.499 183 H N -0.357 118.835 119.070 0.204 0.000 2.508 183 H HA 0.255 4.814 4.556 0.005 0.000 0.344 183 H C 1.467 176.885 175.328 0.150 0.000 1.192 183 H CA -0.376 55.802 56.048 0.217 0.000 1.290 183 H CB 0.724 30.604 29.762 0.195 0.000 1.571 183 H HN 0.491 nan 8.280 nan 0.000 0.555 184 H N 0.508 119.707 119.070 0.214 0.000 2.551 184 H HA 0.228 4.786 4.556 0.005 0.000 0.266 184 H C 0.334 175.707 175.328 0.075 0.000 0.977 184 H CA 0.570 56.638 56.048 0.033 0.000 1.163 184 H CB 0.411 30.001 29.762 -0.287 0.000 1.381 184 H HN 0.658 nan 8.280 nan 0.000 0.581 185 G N 0.928 109.606 108.800 -0.203 0.000 2.387 185 G HA2 0.269 4.232 3.960 0.005 0.000 0.294 185 G HA3 0.269 4.232 3.960 0.005 0.000 0.294 185 G C -3.386 171.580 174.900 0.111 0.000 1.509 185 G CA -1.109 43.986 45.100 -0.008 0.000 0.806 185 G HN -0.021 nan 8.290 nan 0.000 0.546 186 P HA 0.485 nan 4.420 nan 0.000 0.278 186 P C 0.229 177.614 177.300 0.141 0.000 1.238 186 P CA 0.066 63.258 63.100 0.153 0.000 0.794 186 P CB 1.509 33.251 31.700 0.070 0.000 0.955 187 A N 2.562 125.602 122.820 0.367 0.000 2.386 187 A HA 0.200 4.523 4.320 0.005 0.000 0.248 187 A C 1.734 179.268 177.584 -0.083 0.000 1.082 187 A CA -0.017 52.170 52.037 0.250 0.000 0.789 187 A CB -0.542 18.389 19.000 -0.115 0.000 1.025 187 A HN 0.542 nan 8.150 nan 0.000 0.490 188 S N 0.905 116.555 115.700 -0.084 0.000 2.387 188 S HA -0.207 4.266 4.470 0.005 0.000 0.230 188 S C 1.315 175.591 174.600 -0.539 0.000 1.035 188 S CA 2.114 60.206 58.200 -0.180 0.000 1.014 188 S CB -0.571 62.619 63.200 -0.016 0.000 0.836 188 S HN 0.839 nan 8.310 nan 0.000 0.466 189 D N 0.941 120.689 120.400 -1.088 0.000 2.149 189 D HA -0.136 4.506 4.640 0.005 0.000 0.194 189 D C 1.390 177.160 176.300 -0.884 0.000 1.001 189 D CA 1.307 54.296 54.000 -1.685 0.000 0.849 189 D CB -0.337 39.526 40.800 -1.561 0.000 0.939 189 D HN 0.406 nan 8.370 nan 0.000 0.449 190 F N 0.533 120.263 119.950 -0.366 0.000 2.335 190 F HA 0.085 4.616 4.527 0.006 0.000 0.296 190 F C 2.417 178.134 175.800 -0.139 0.000 1.091 190 F CA 0.440 58.322 58.000 -0.196 0.000 1.399 190 F CB -0.725 38.189 39.000 -0.144 0.000 1.067 190 F HN -0.060 nan 8.300 nan 0.000 0.520 191 Q N 0.124 119.924 119.800 0.000 0.000 2.135 191 Q HA -0.185 4.158 4.340 0.005 0.000 0.204 191 Q C 2.480 178.470 176.000 -0.017 0.000 0.981 191 Q CA 1.627 57.420 55.803 -0.017 0.000 0.856 191 Q CB -0.422 28.290 28.738 -0.044 0.000 0.902 191 Q HN 0.421 nan 8.270 nan 0.000 0.425 192 A N 0.631 123.429 122.820 -0.036 0.000 1.897 192 A HA -0.103 4.220 4.320 0.005 0.000 0.215 192 A C 2.006 179.653 177.584 0.105 0.000 1.181 192 A CA 0.882 52.944 52.037 0.042 0.000 0.620 192 A CB -0.519 18.580 19.000 0.165 0.000 0.821 192 A HN 0.279 nan 8.150 nan 0.000 0.443 193 L N -0.632 120.668 121.223 0.129 0.000 2.275 193 L HA -0.118 4.225 4.340 0.005 0.000 0.215 193 L C 2.828 179.846 176.870 0.247 0.000 1.119 193 L CA 0.693 55.701 54.840 0.280 0.000 0.790 193 L CB -0.424 41.762 42.059 0.212 0.000 0.919 193 L HN 0.427 nan 8.230 nan 0.000 0.443 194 A N 0.186 123.072 122.820 0.110 0.000 2.178 194 A HA -0.193 4.130 4.320 0.005 0.000 0.218 194 A C 1.840 179.399 177.584 -0.042 0.000 1.157 194 A CA 1.535 53.602 52.037 0.051 0.000 0.689 194 A CB -0.748 18.265 19.000 0.022 0.000 0.787 194 A HN 0.498 nan 8.150 nan 0.000 0.465 195 N N -0.884 117.702 118.700 -0.190 0.000 2.309 195 N HA -0.085 4.658 4.740 0.005 0.000 0.182 195 N C 0.003 175.149 175.510 -0.608 0.000 1.018 195 N CA 0.888 53.623 53.050 -0.524 0.000 0.876 195 N CB 0.012 37.954 38.487 -0.908 0.000 0.972 195 N HN 0.688 nan 8.380 nan 0.000 0.434 196 W N 0.556 121.899 121.300 0.072 0.000 2.351 196 W HA 0.285 4.947 4.660 0.004 0.000 0.320 196 W C -2.199 174.389 176.519 0.115 0.000 0.947 196 W CA -1.777 55.648 57.345 0.134 0.000 1.565 196 W CB 0.652 30.221 29.460 0.183 0.000 1.409 196 W HN 0.004 nan 8.180 nan 0.000 0.399 197 P HA -0.248 nan 4.420 nan 0.000 0.217 197 P C 1.865 179.276 177.300 0.185 0.000 1.148 197 P CA 1.875 65.069 63.100 0.156 0.000 0.828 197 P CB 0.404 32.157 31.700 0.089 0.000 0.783 198 K N -0.086 120.476 120.400 0.269 0.000 2.057 198 K HA -0.106 4.217 4.320 0.005 0.000 0.207 198 K C 1.817 178.560 176.600 0.238 0.000 1.049 198 K CA 1.337 57.791 56.287 0.279 0.000 0.931 198 K CB -1.213 31.522 32.500 0.391 0.000 0.714 198 K HN -0.098 nan 8.250 nan 0.000 0.440 199 V N 0.807 120.856 119.914 0.225 0.000 2.343 199 V HA -0.210 3.913 4.120 0.005 0.000 0.247 199 V C 2.220 178.341 176.094 0.044 0.000 1.051 199 V CA 1.660 63.955 62.300 -0.008 0.000 1.036 199 V CB -0.508 31.215 31.823 -0.166 0.000 0.654 199 V HN 0.335 nan 8.190 nan 0.000 0.451 200 L N -0.060 121.228 121.223 0.109 0.000 2.042 200 L HA -0.222 4.121 4.340 0.005 0.000 0.210 200 L C 2.442 179.322 176.870 0.017 0.000 1.076 200 L CA 2.165 57.051 54.840 0.078 0.000 0.749 200 L CB -0.798 41.310 42.059 0.083 0.000 0.893 200 L HN 0.392 nan 8.230 nan 0.000 0.432 201 Q N -0.811 119.008 119.800 0.031 0.000 2.083 201 Q HA -0.170 4.173 4.340 0.005 0.000 0.198 201 Q C 2.312 178.311 176.000 -0.002 0.000 0.969 201 Q CA 1.807 57.612 55.803 0.004 0.000 0.838 201 Q CB -0.087 28.666 28.738 0.026 0.000 0.900 201 Q HN 0.627 nan 8.270 nan 0.000 0.436 202 I N 0.441 121.022 120.570 0.017 0.000 2.179 202 I HA -0.250 3.923 4.170 0.005 0.000 0.242 202 I C 2.414 178.525 176.117 -0.009 0.000 1.088 202 I CA 1.215 62.519 61.300 0.006 0.000 1.357 202 I CB -0.314 37.693 38.000 0.012 0.000 1.051 202 I HN 0.215 nan 8.210 nan 0.000 0.409 203 V N -2.197 117.714 119.914 -0.005 0.000 2.515 203 V HA -0.181 3.942 4.120 0.005 0.000 0.250 203 V C 2.215 178.310 176.094 0.001 0.000 1.058 203 V CA 2.123 64.431 62.300 0.013 0.000 1.064 203 V CB -1.272 30.580 31.823 0.049 0.000 0.675 203 V HN 0.361 nan 8.190 nan 0.000 0.461 204 T N 0.831 115.354 114.554 -0.051 0.000 2.668 204 T HA -0.117 4.236 4.350 0.005 0.000 0.262 204 T C 1.658 176.298 174.700 -0.100 0.000 1.045 204 T CA 1.959 63.987 62.100 -0.119 0.000 1.152 204 T CB -0.480 68.283 68.868 -0.175 0.000 0.864 204 T HN 0.539 nan 8.240 nan 0.000 0.419 205 D N 0.777 121.134 120.400 -0.072 0.000 2.149 205 D HA 0.004 4.647 4.640 0.005 0.000 0.201 205 D C 2.159 178.432 176.300 -0.046 0.000 0.972 205 D CA 0.939 54.901 54.000 -0.063 0.000 0.835 205 D CB -0.042 40.731 40.800 -0.045 0.000 0.966 205 D HN 0.529 nan 8.370 nan 0.000 0.476 206 E N -0.468 119.716 120.200 -0.028 0.000 2.256 206 E HA 0.054 4.407 4.350 0.005 0.000 0.198 206 E C 2.088 178.688 176.600 0.000 0.000 0.908 206 E CA 0.031 56.422 56.400 -0.014 0.000 0.915 206 E CB 0.684 30.380 29.700 -0.007 0.000 0.890 206 E HN -0.025 nan 8.360 nan 0.000 0.484 207 V N 1.293 121.213 119.914 0.011 0.000 2.331 207 V HA -0.110 4.013 4.120 0.005 0.000 0.242 207 V C 2.085 178.232 176.094 0.090 0.000 1.034 207 V CA 1.279 63.615 62.300 0.060 0.000 1.027 207 V CB -0.171 31.688 31.823 0.059 0.000 0.667 207 V HN 0.196 nan 8.190 nan 0.000 0.457 208 L N -0.216 121.023 121.223 0.028 0.000 2.354 208 L HA 0.179 4.522 4.340 0.005 0.000 0.212 208 L C 2.660 179.432 176.870 -0.164 0.000 1.091 208 L CA 0.873 55.689 54.840 -0.040 0.000 0.828 208 L CB -0.669 41.367 42.059 -0.039 0.000 0.973 208 L HN 0.305 nan 8.230 nan 0.000 0.461 209 A N 1.485 124.219 122.820 -0.144 0.000 1.917 209 A HA -0.148 4.175 4.320 0.005 0.000 0.219 209 A C 0.091 177.589 177.584 -0.145 0.000 1.182 209 A CA 1.897 53.834 52.037 -0.167 0.000 0.633 209 A CB -1.773 17.153 19.000 -0.124 0.000 0.819 209 A HN 0.351 nan 8.150 nan 0.000 0.448 210 P HA 0.018 nan 4.420 nan 0.000 0.236 210 P C 1.172 178.414 177.300 -0.096 0.000 1.177 210 P CA 1.502 64.556 63.100 -0.077 0.000 0.773 210 P CB 0.097 31.776 31.700 -0.034 0.000 0.878 211 V N -2.652 117.178 119.914 -0.141 0.000 3.151 211 V HA 0.508 4.631 4.120 0.005 0.000 0.241 211 V C 1.060 176.966 176.094 -0.313 0.000 1.173 211 V CA 0.471 62.669 62.300 -0.170 0.000 1.154 211 V CB -0.730 30.962 31.823 -0.218 0.000 0.898 211 V HN 0.030 nan 8.190 nan 0.000 0.473 212 A N 1.717 124.218 122.820 -0.532 0.000 2.498 212 A HA 0.456 4.779 4.320 0.005 0.000 0.239 212 A C 1.137 178.251 177.584 -0.783 0.000 1.068 212 A CA 0.513 51.887 52.037 -1.105 0.000 0.766 212 A CB -0.192 18.165 19.000 -1.071 0.000 1.003 212 A HN 0.628 nan 8.150 nan 0.000 0.497 213 R N -0.660 119.325 120.500 -0.858 0.000 3.946 213 R HA -0.168 4.175 4.340 0.005 0.000 0.329 213 R C 0.660 176.918 176.300 -0.070 0.000 1.209 213 R CA 1.367 57.334 56.100 -0.222 0.000 0.909 213 R CB -3.054 27.197 30.300 -0.082 0.000 1.355 213 R HN 1.169 nan 8.270 nan 0.000 0.539 214 T N -3.073 111.445 114.554 -0.060 0.000 2.732 214 T HA 0.234 4.587 4.350 0.005 0.000 0.287 214 T C 1.478 176.217 174.700 0.066 0.000 0.993 214 T CA -0.455 61.648 62.100 0.006 0.000 0.966 214 T CB 1.171 70.034 68.868 -0.007 0.000 1.047 214 T HN 0.153 nan 8.240 nan 0.000 0.527 215 E N -0.212 120.013 120.200 0.041 0.000 2.077 215 E HA -0.194 4.159 4.350 0.005 0.000 0.193 215 E C 2.295 178.926 176.600 0.053 0.000 0.989 215 E CA 1.044 57.470 56.400 0.043 0.000 0.800 215 E CB -0.110 29.604 29.700 0.023 0.000 0.746 215 E HN 0.658 nan 8.360 nan 0.000 0.452 216 Q N 0.097 119.927 119.800 0.050 0.000 2.020 216 Q HA -0.212 4.131 4.340 0.005 0.000 0.202 216 Q C 2.101 178.131 176.000 0.051 0.000 0.982 216 Q CA 1.419 57.245 55.803 0.038 0.000 0.838 216 Q CB -0.255 28.498 28.738 0.025 0.000 0.899 216 Q HN 0.312 nan 8.270 nan 0.000 0.423 217 Y N 1.740 122.014 120.300 -0.043 0.000 2.096 217 Y HA -0.333 4.220 4.550 0.005 0.000 0.278 217 Y C 1.771 177.665 175.900 -0.009 0.000 1.192 217 Y CA 2.314 60.391 58.100 -0.038 0.000 1.143 217 Y CB -0.117 38.310 38.460 -0.055 0.000 0.963 217 Y HN 0.253 nan 8.280 nan 0.000 0.505 218 D N -0.451 120.066 120.400 0.196 0.000 2.149 218 D HA -0.101 4.542 4.640 0.005 0.000 0.201 218 D C 2.255 178.570 176.300 0.025 0.000 0.972 218 D CA 1.256 55.332 54.000 0.126 0.000 0.835 218 D CB -0.606 40.273 40.800 0.132 0.000 0.966 218 D HN 0.478 nan 8.370 nan 0.000 0.476 219 A N 0.759 123.587 122.820 0.014 0.000 1.933 219 A HA -0.200 4.123 4.320 0.005 0.000 0.218 219 A C 2.082 179.643 177.584 -0.039 0.000 1.175 219 A CA 1.728 53.761 52.037 -0.007 0.000 0.628 219 A CB -0.329 18.670 19.000 -0.001 0.000 0.814 219 A HN 0.049 nan 8.150 nan 0.000 0.444 220 K N 0.195 120.548 120.400 -0.078 0.000 2.057 220 K HA -0.059 4.263 4.320 0.005 0.000 0.206 220 K C 2.302 178.817 176.600 -0.142 0.000 1.050 220 K CA 1.773 57.987 56.287 -0.121 0.000 0.935 220 K CB -0.688 31.707 32.500 -0.175 0.000 0.715 220 K HN 0.331 nan 8.250 nan 0.000 0.439 221 S N 0.072 115.661 115.700 -0.185 0.000 2.356 221 S HA -0.112 4.361 4.470 0.005 0.000 0.223 221 S C 1.934 176.499 174.600 -0.060 0.000 1.032 221 S CA 1.215 59.337 58.200 -0.130 0.000 1.005 221 S CB -0.169 62.972 63.200 -0.098 0.000 0.867 221 S HN 0.354 nan 8.310 nan 0.000 0.449 222 R N 0.703 121.180 120.500 -0.038 0.000 2.091 222 R HA -0.106 4.237 4.340 0.005 0.000 0.238 222 R C 2.505 178.788 176.300 -0.029 0.000 1.136 222 R CA 1.586 57.671 56.100 -0.024 0.000 0.959 222 R CB -0.505 29.790 30.300 -0.008 0.000 0.856 222 R HN 0.611 nan 8.270 nan 0.000 0.437 223 E N 1.116 121.295 120.200 -0.034 0.000 2.097 223 E HA -0.208 4.145 4.350 0.005 0.000 0.196 223 E C 1.951 178.533 176.600 -0.031 0.000 1.000 223 E CA 1.174 57.556 56.400 -0.030 0.000 0.804 223 E CB 0.017 29.696 29.700 -0.035 0.000 0.740 223 E HN 0.315 nan 8.360 nan 0.000 0.454 224 L N 0.020 121.219 121.223 -0.040 0.000 2.131 224 L HA -0.107 4.236 4.340 0.005 0.000 0.206 224 L C 2.516 179.372 176.870 -0.023 0.000 1.087 224 L CA 0.318 55.139 54.840 -0.032 0.000 0.767 224 L CB -0.225 41.812 42.059 -0.036 0.000 0.917 224 L HN 0.071 nan 8.230 nan 0.000 0.441 225 V N -0.287 119.609 119.914 -0.031 0.000 2.261 225 V HA -0.288 3.835 4.120 0.005 0.000 0.246 225 V C 2.594 178.670 176.094 -0.031 0.000 1.047 225 V CA 2.445 64.722 62.300 -0.039 0.000 1.015 225 V CB -0.803 30.979 31.823 -0.068 0.000 0.642 225 V HN 0.449 nan 8.190 nan 0.000 0.446 226 T N -0.286 114.252 114.554 -0.026 0.000 2.684 226 T HA -0.261 4.092 4.350 0.005 0.000 0.267 226 T C 2.115 176.811 174.700 -0.006 0.000 1.036 226 T CA 2.037 64.129 62.100 -0.014 0.000 1.148 226 T CB -0.269 68.592 68.868 -0.011 0.000 0.863 226 T HN 0.270 nan 8.240 nan 0.000 0.436 227 R N 1.634 122.129 120.500 -0.008 0.000 2.073 227 R HA 0.199 4.542 4.340 0.005 0.000 0.229 227 R C 2.436 178.738 176.300 0.003 0.000 1.120 227 R CA 1.620 57.718 56.100 -0.004 0.000 0.967 227 R CB -1.128 29.165 30.300 -0.012 0.000 0.862 227 R HN 0.312 nan 8.270 nan 0.000 0.436 228 A N 0.954 123.775 122.820 0.001 0.000 1.948 228 A HA -0.238 4.085 4.320 0.005 0.000 0.220 228 A C 2.282 179.880 177.584 0.023 0.000 1.177 228 A CA 1.848 53.892 52.037 0.012 0.000 0.636 228 A CB -0.676 18.331 19.000 0.013 0.000 0.815 228 A HN 0.425 nan 8.150 nan 0.000 0.449 229 R N -0.206 120.303 120.500 0.015 0.000 2.070 229 R HA -0.173 4.170 4.340 0.005 0.000 0.233 229 R C 2.093 178.409 176.300 0.028 0.000 1.137 229 R CA 1.834 57.945 56.100 0.018 0.000 0.945 229 R CB -0.339 29.965 30.300 0.008 0.000 0.845 229 R HN 0.711 nan 8.270 nan 0.000 0.430 230 E N 0.447 120.664 120.200 0.027 0.000 2.085 230 E HA -0.227 4.126 4.350 0.005 0.000 0.194 230 E C 2.139 178.778 176.600 0.065 0.000 0.994 230 E CA 1.508 57.930 56.400 0.037 0.000 0.801 230 E CB -0.160 29.557 29.700 0.029 0.000 0.743 230 E HN 0.362 nan 8.360 nan 0.000 0.453 231 L N 0.754 122.020 121.223 0.072 0.000 2.083 231 L HA -0.156 4.187 4.340 0.005 0.000 0.209 231 L C 2.682 179.664 176.870 0.186 0.000 1.083 231 L CA 0.915 55.835 54.840 0.133 0.000 0.752 231 L CB -0.535 41.559 42.059 0.058 0.000 0.899 231 L HN 0.172 nan 8.230 nan 0.000 0.433 232 V N -2.760 117.217 119.914 0.106 0.000 2.809 232 V HA -0.175 3.948 4.120 0.005 0.000 0.256 232 V C 2.468 178.584 176.094 0.037 0.000 1.080 232 V CA 1.255 63.602 62.300 0.078 0.000 1.102 232 V CB -0.736 31.117 31.823 0.051 0.000 0.705 232 V HN 0.329 nan 8.190 nan 0.000 0.475 233 R N 1.346 121.867 120.500 0.036 0.000 2.120 233 R HA 0.035 4.378 4.340 0.005 0.000 0.234 233 R C 2.103 178.389 176.300 -0.024 0.000 1.123 233 R CA 1.542 57.647 56.100 0.007 0.000 0.975 233 R CB -0.675 29.633 30.300 0.015 0.000 0.866 233 R HN 0.631 nan 8.270 nan 0.000 0.446 234 G N -0.576 108.222 108.800 -0.002 0.000 3.141 234 G HA2 0.121 4.084 3.960 0.005 0.000 0.218 234 G HA3 0.121 4.084 3.960 0.005 0.000 0.218 234 G C 0.165 174.767 174.900 -0.497 0.000 1.170 234 G CA -0.419 44.619 45.100 -0.104 0.000 0.769 234 G HN 0.078 nan 8.290 nan 0.000 0.546 235 L N 1.709 122.699 121.223 -0.388 0.000 2.499 235 L HA 0.174 4.517 4.340 0.005 0.000 0.281 235 L C -1.643 174.962 176.870 -0.442 0.000 1.234 235 L CA -1.265 53.264 54.840 -0.519 0.000 0.839 235 L CB 0.741 42.706 42.059 -0.157 0.000 1.104 235 L HN 0.028 nan 8.230 nan 0.000 0.500 236 P HA 0.249 nan 4.420 nan 0.000 0.284 236 P C 0.140 177.347 177.300 -0.154 0.000 1.253 236 P CA 0.280 63.238 63.100 -0.237 0.000 0.800 236 P CB 1.424 33.015 31.700 -0.182 0.000 0.961 237 G N 2.709 111.435 108.800 -0.122 0.000 2.598 237 G HA2 -0.130 3.833 3.960 0.005 0.000 0.244 237 G HA3 -0.130 3.833 3.960 0.005 0.000 0.244 237 G C -0.459 174.384 174.900 -0.095 0.000 1.302 237 G CA -0.001 45.041 45.100 -0.098 0.000 0.903 237 G HN 0.837 nan 8.290 nan 0.000 0.575 238 S N -0.477 115.170 115.700 -0.088 0.000 2.565 238 S HA 0.946 5.419 4.470 0.005 0.000 0.290 238 S C 0.104 174.648 174.600 -0.092 0.000 1.150 238 S CA 0.589 58.741 58.200 -0.080 0.000 1.058 238 S CB 1.996 65.154 63.200 -0.069 0.000 1.032 238 S HN 2.443 nan 8.310 nan 0.000 0.510 239 A N 1.100 123.874 122.820 -0.077 0.000 2.539 239 A HA 0.984 5.307 4.320 0.005 0.000 0.296 239 A C 0.408 177.962 177.584 -0.050 0.000 1.073 239 A CA -0.247 51.742 52.037 -0.080 0.000 0.700 239 A CB 0.828 19.788 19.000 -0.067 0.000 1.296 239 A HN 2.497 nan 8.150 nan 0.000 0.405 240 G N -1.389 107.383 108.800 -0.047 0.000 2.796 240 G HA2 0.320 4.283 3.960 0.005 0.000 0.226 240 G HA3 0.320 4.283 3.960 0.005 0.000 0.226 240 G C -0.230 174.660 174.900 -0.017 0.000 1.381 240 G CA 0.248 45.341 45.100 -0.011 0.000 0.867 240 G HN 2.324 nan 8.290 nan 0.000 0.552 241 V N 0.552 120.481 119.914 0.024 0.000 2.655 241 V HA 0.587 4.710 4.120 0.005 0.000 0.301 241 V C -0.000 176.131 176.094 0.061 0.000 1.082 241 V CA -0.675 61.642 62.300 0.029 0.000 0.899 241 V CB 1.645 33.474 31.823 0.011 0.000 1.014 241 V HN 0.998 nan 8.190 nan 0.000 0.429 242 Q N 4.395 124.215 119.800 0.034 0.000 2.361 242 Q HA 0.128 4.471 4.340 0.005 0.000 0.276 242 Q C 1.160 177.182 176.000 0.037 0.000 1.022 242 Q CA 0.190 56.011 55.803 0.030 0.000 0.898 242 Q CB 0.797 29.544 28.738 0.015 0.000 1.246 242 Q HN 0.834 nan 8.270 nan 0.000 0.410 243 R N 1.649 122.166 120.500 0.027 0.000 2.139 243 R HA -0.194 4.149 4.340 0.005 0.000 0.243 243 R C 1.830 178.141 176.300 0.018 0.000 1.145 243 R CA 1.937 58.048 56.100 0.017 0.000 0.976 243 R CB 0.014 30.315 30.300 0.001 0.000 0.866 243 R HN 0.747 nan 8.270 nan 0.000 0.449 244 S N -0.042 115.667 115.700 0.015 0.000 2.474 244 S HA -0.091 4.382 4.470 0.005 0.000 0.235 244 S C 1.116 175.725 174.600 0.016 0.000 0.997 244 S CA 1.013 59.220 58.200 0.012 0.000 0.949 244 S CB -0.013 63.192 63.200 0.008 0.000 0.766 244 S HN 0.501 nan 8.310 nan 0.000 0.517 245 E N 0.662 120.875 120.200 0.022 0.000 2.489 245 E HA 0.297 4.650 4.350 0.005 0.000 0.193 245 E C 0.178 176.800 176.600 0.037 0.000 1.057 245 E CA 0.001 56.416 56.400 0.024 0.000 0.866 245 E CB 0.005 29.717 29.700 0.020 0.000 0.916 245 E HN 0.538 nan 8.360 nan 0.000 0.500 251 T N -2.328 112.258 114.554 0.054 0.000 2.766 251 T HA 0.286 4.639 4.350 0.005 0.000 0.295 251 T C -1.978 172.739 174.700 0.029 0.000 1.024 251 T CA -1.206 60.917 62.100 0.039 0.000 1.018 251 T CB 0.835 69.728 68.868 0.041 0.000 1.002 251 T HN 0.402 nan 8.240 nan 0.000 0.532 252 P HA -0.137 nan 4.420 nan 0.000 0.216 252 P C 1.618 178.927 177.300 0.015 0.000 1.153 252 P CA 1.078 64.185 63.100 0.011 0.000 0.858 252 P CB -0.097 31.608 31.700 0.009 0.000 0.789 253 N N -0.138 118.577 118.700 0.026 0.000 2.166 253 N HA -0.185 4.558 4.740 0.005 0.000 0.186 253 N C 1.621 177.173 175.510 0.069 0.000 1.019 253 N CA 1.105 54.177 53.050 0.037 0.000 0.856 253 N CB -0.086 38.423 38.487 0.037 0.000 0.993 253 N HN 0.153 nan 8.380 nan 0.000 0.426 254 E N 0.405 120.660 120.200 0.091 0.000 2.106 254 E HA -0.070 4.283 4.350 0.005 0.000 0.192 254 E C 2.142 178.754 176.600 0.021 0.000 0.984 254 E CA 0.609 57.113 56.400 0.173 0.000 0.806 254 E CB 0.078 29.897 29.700 0.199 0.000 0.750 254 E HN 0.362 nan 8.360 nan 0.000 0.458 255 L N 0.208 121.413 121.223 -0.031 0.000 2.093 255 L HA -0.164 4.179 4.340 0.005 0.000 0.208 255 L C 2.443 179.249 176.870 -0.107 0.000 1.085 255 L CA 0.911 55.690 54.840 -0.102 0.000 0.755 255 L CB -0.331 41.696 42.059 -0.055 0.000 0.904 255 L HN 0.167 nan 8.230 nan 0.000 0.435 256 A N 0.188 122.979 122.820 -0.048 0.000 1.845 256 A HA -0.128 4.195 4.320 0.005 0.000 0.215 256 A C 2.398 179.959 177.584 -0.038 0.000 1.195 256 A CA 1.725 53.739 52.037 -0.039 0.000 0.616 256 A CB -1.408 17.584 19.000 -0.014 0.000 0.832 256 A HN 0.416 nan 8.150 nan 0.000 0.443 257 G N -0.384 108.430 108.800 0.022 0.000 2.440 257 G HA2 -0.178 3.785 3.960 0.005 0.000 0.218 257 G HA3 -0.178 3.785 3.960 0.005 0.000 0.218 257 G C 1.481 176.356 174.900 -0.043 0.000 1.154 257 G CA 1.290 46.450 45.100 0.101 0.000 0.767 257 G HN 0.401 nan 8.290 nan 0.000 0.552 258 L N 0.996 121.995 121.223 -0.374 0.000 2.017 258 L HA -0.022 4.321 4.340 0.005 0.000 0.208 258 L C 3.036 179.678 176.870 -0.380 0.000 1.073 258 L CA 2.429 56.798 54.840 -0.786 0.000 0.745 258 L CB -1.097 40.345 42.059 -1.029 0.000 0.894 258 L HN 0.207 nan 8.230 nan 0.000 0.432 259 T N -0.700 113.717 114.554 -0.228 0.000 2.635 259 T HA -0.177 4.176 4.350 0.005 0.000 0.267 259 T C 1.677 176.364 174.700 -0.022 0.000 1.040 259 T CA 1.518 63.558 62.100 -0.102 0.000 1.156 259 T CB -0.954 67.870 68.868 -0.073 0.000 0.863 259 T HN 0.580 nan 8.240 nan 0.000 0.430 260 G N 0.746 109.524 108.800 -0.037 0.000 2.418 260 G HA2 -0.161 3.802 3.960 0.005 0.000 0.217 260 G HA3 -0.161 3.802 3.960 0.005 0.000 0.217 260 G C 1.731 176.669 174.900 0.062 0.000 1.158 260 G CA 0.835 45.932 45.100 -0.004 0.000 0.771 260 G HN 0.431 nan 8.290 nan 0.000 0.545 261 V N 0.874 120.811 119.914 0.039 0.000 2.287 261 V HA -0.173 3.950 4.120 0.005 0.000 0.248 261 V C 2.936 179.123 176.094 0.154 0.000 1.053 261 V CA 1.665 64.021 62.300 0.093 0.000 1.027 261 V CB -0.476 31.423 31.823 0.127 0.000 0.646 261 V HN 0.351 nan 8.190 nan 0.000 0.447 262 L N -1.695 119.573 121.223 0.075 0.000 2.012 262 L HA -0.113 4.230 4.340 0.005 0.000 0.210 262 L C 1.591 178.550 176.870 0.147 0.000 1.073 262 L CA 1.099 55.998 54.840 0.098 0.000 0.748 262 L CB -0.408 41.667 42.059 0.026 0.000 0.891 262 L HN 0.343 nan 8.230 nan 0.000 0.431 266 Q N 0.611 120.458 119.800 0.079 0.000 2.061 266 Q HA -0.218 4.125 4.340 0.005 0.000 0.204 266 Q C 1.631 177.636 176.000 0.008 0.000 0.984 266 Q CA 2.177 57.987 55.803 0.012 0.000 0.846 266 Q CB -0.065 28.603 28.738 -0.116 0.000 0.902 266 Q HN 0.327 nan 8.270 nan 0.000 0.421 267 R N -0.295 120.186 120.500 -0.031 0.000 2.075 267 R HA -0.047 4.296 4.340 0.005 0.000 0.226 267 R C 1.821 178.178 176.300 0.095 0.000 1.114 267 R CA 0.923 57.035 56.100 0.019 0.000 0.972 267 R CB -0.620 29.690 30.300 0.016 0.000 0.869 267 R HN 0.191 nan 8.270 nan 0.000 0.437 268 F N 1.102 120.981 119.950 -0.119 0.000 2.043 268 F HA -0.259 4.270 4.527 0.004 0.000 0.297 268 F C 1.842 177.599 175.800 -0.071 0.000 1.121 268 F CA 1.805 59.641 58.000 -0.273 0.000 1.199 268 F CB -0.257 38.472 39.000 -0.452 0.000 0.968 268 F HN -0.099 nan 8.300 nan 0.000 0.478 269 I N 0.044 120.783 120.570 0.280 0.000 2.179 269 I HA -0.299 3.874 4.170 0.005 0.000 0.242 269 I C 2.691 178.870 176.117 0.103 0.000 1.088 269 I CA 1.154 62.595 61.300 0.236 0.000 1.357 269 I CB -1.046 37.146 38.000 0.319 0.000 1.051 269 I HN 0.271 nan 8.210 nan 0.000 0.409 270 A N 0.822 123.686 122.820 0.075 0.000 1.873 270 A HA -0.300 4.023 4.320 0.005 0.000 0.218 270 A C 1.990 179.568 177.584 -0.009 0.000 1.193 270 A CA 2.391 54.441 52.037 0.023 0.000 0.629 270 A CB -0.838 18.163 19.000 0.000 0.000 0.826 270 A HN 0.366 nan 8.150 nan 0.000 0.447 271 D N 0.084 120.502 120.400 0.030 0.000 2.127 271 D HA -0.185 4.458 4.640 0.005 0.000 0.190 271 D C 1.847 178.223 176.300 0.126 0.000 1.000 271 D CA 1.567 55.644 54.000 0.129 0.000 0.839 271 D CB -0.403 40.617 40.800 0.367 0.000 0.955 271 D HN 0.367 nan 8.370 nan 0.000 0.446 272 I N 1.068 121.624 120.570 -0.024 0.000 2.361 272 I HA -0.175 3.998 4.170 0.005 0.000 0.251 272 I C 2.215 178.318 176.117 -0.023 0.000 1.133 272 I CA 1.009 62.245 61.300 -0.106 0.000 1.413 272 I CB -1.243 36.563 38.000 -0.323 0.000 1.073 272 I HN 0.012 nan 8.210 nan 0.000 0.424 273 T N 1.673 116.239 114.554 0.020 0.000 2.674 273 T HA -0.119 4.234 4.350 0.005 0.000 0.265 273 T C 2.056 176.780 174.700 0.040 0.000 1.039 273 T CA 1.382 63.511 62.100 0.049 0.000 1.150 273 T CB -0.245 68.656 68.868 0.054 0.000 0.864 273 T HN 0.217 nan 8.240 nan 0.000 0.427 274 I N 0.920 121.492 120.570 0.002 0.000 2.142 274 I HA -0.185 3.988 4.170 0.005 0.000 0.240 274 I C 2.800 178.998 176.117 0.134 0.000 1.078 274 I CA 0.957 62.248 61.300 -0.016 0.000 1.343 274 I CB -0.513 37.330 38.000 -0.262 0.000 1.046 274 I HN 0.153 nan 8.210 nan 0.000 0.405 275 S N 0.760 116.606 115.700 0.244 0.000 2.359 275 S HA -0.153 4.320 4.470 0.005 0.000 0.222 275 S C 2.007 176.755 174.600 0.247 0.000 1.038 275 S CA 1.403 59.820 58.200 0.363 0.000 1.051 275 S CB -0.213 63.267 63.200 0.467 0.000 0.944 275 S HN 0.270 nan 8.310 nan 0.000 0.433 276 I N 1.125 121.763 120.570 0.113 0.000 2.353 276 I HA -0.054 4.119 4.170 0.005 0.000 0.248 276 I C 2.107 178.273 176.117 0.081 0.000 1.119 276 I CA 1.016 62.341 61.300 0.041 0.000 1.417 276 I CB -1.046 36.892 38.000 -0.103 0.000 1.078 276 I HN 0.294 nan 8.210 nan 0.000 0.421 277 I N 0.269 120.896 120.570 0.095 0.000 2.286 277 I HA -0.349 3.824 4.170 0.005 0.000 0.248 277 I C 2.648 178.828 176.117 0.105 0.000 1.115 277 I CA 1.368 62.720 61.300 0.087 0.000 1.392 277 I CB -0.458 37.583 38.000 0.068 0.000 1.065 277 I HN 0.281 nan 8.210 nan 0.000 0.418 278 H N 1.198 120.303 119.070 0.059 0.000 2.326 278 H HA -0.111 4.448 4.556 0.005 0.000 0.301 278 H C 2.133 177.491 175.328 0.051 0.000 1.081 278 H CA 1.813 57.897 56.048 0.061 0.000 1.334 278 H CB -0.137 29.683 29.762 0.096 0.000 1.385 278 H HN 0.167 nan 8.280 nan 0.000 0.504 279 I N -0.121 120.483 120.570 0.057 0.000 2.185 279 I HA -0.364 3.809 4.170 0.005 0.000 0.246 279 I C 2.178 178.260 176.117 -0.058 0.000 1.088 279 I CA 1.992 63.283 61.300 -0.015 0.000 1.347 279 I CB -0.427 37.604 38.000 0.051 0.000 1.041 279 I HN 0.366 nan 8.210 nan 0.000 0.415 280 T N -0.621 113.929 114.554 -0.008 0.000 2.857 280 T HA -0.189 4.164 4.350 0.005 0.000 0.266 280 T C 1.800 176.489 174.700 -0.019 0.000 1.048 280 T CA 1.207 63.321 62.100 0.023 0.000 1.139 280 T CB -0.222 68.700 68.868 0.089 0.000 0.874 280 T HN 0.417 nan 8.240 nan 0.000 0.455 281 E N 0.149 120.312 120.200 -0.062 0.000 2.058 281 E HA -0.168 4.185 4.350 0.005 0.000 0.194 281 E C 2.234 178.762 176.600 -0.119 0.000 0.997 281 E CA 1.250 57.599 56.400 -0.084 0.000 0.801 281 E CB -0.178 29.466 29.700 -0.092 0.000 0.746 281 E HN 0.462 nan 8.360 nan 0.000 0.450 282 C N 0.288 119.469 119.300 -0.198 0.000 2.413 282 C HA -0.141 4.322 4.460 0.005 0.000 0.277 282 C C 2.614 177.536 174.990 -0.115 0.000 1.265 282 C CA 0.457 59.371 59.018 -0.173 0.000 1.752 282 C CB -0.903 26.711 27.740 -0.209 0.000 1.998 282 C HN 0.482 nan 8.230 nan 0.000 0.489 283 L N 0.328 121.490 121.223 -0.102 0.000 2.068 283 L HA 0.028 4.371 4.340 0.005 0.000 0.204 283 L C 1.356 178.186 176.870 -0.067 0.000 1.076 283 L CA 2.114 56.894 54.840 -0.099 0.000 0.753 283 L CB -0.207 41.791 42.059 -0.102 0.000 0.910 283 L HN 0.183 nan 8.230 nan 0.000 0.439 284 D N -0.862 119.521 120.400 -0.028 0.000 2.520 284 D HA 0.342 4.985 4.640 0.005 0.000 0.223 284 D C 0.599 176.897 176.300 -0.004 0.000 1.186 284 D CA 0.855 54.856 54.000 0.003 0.000 0.821 284 D CB 0.872 41.718 40.800 0.078 0.000 1.072 284 D HN 0.341 nan 8.370 nan 0.000 0.518 285 G N 0.933 109.720 108.800 -0.022 0.000 2.746 285 G HA2 -0.042 3.921 3.960 0.005 0.000 0.685 285 G HA3 -0.042 3.921 3.960 0.005 0.000 0.685 285 G C 0.962 175.849 174.900 -0.022 0.000 1.350 285 G CA -0.230 44.856 45.100 -0.022 0.000 0.837 285 G HN 0.228 nan 8.290 nan 0.000 0.564 286 A N -0.301 122.508 122.820 -0.018 0.000 1.883 286 A HA -0.019 4.304 4.320 0.005 0.000 0.217 286 A C 2.101 179.670 177.584 -0.024 0.000 1.186 286 A CA 2.464 54.492 52.037 -0.014 0.000 0.624 286 A CB -0.554 18.442 19.000 -0.005 0.000 0.822 286 A HN 0.885 nan 8.150 nan 0.000 0.444 287 E N -0.584 119.602 120.200 -0.025 0.000 2.038 287 E HA -0.192 4.161 4.350 0.005 0.000 0.195 287 E C 2.330 178.895 176.600 -0.058 0.000 1.000 287 E CA 1.184 57.564 56.400 -0.034 0.000 0.803 287 E CB -0.278 29.407 29.700 -0.025 0.000 0.750 287 E HN 0.610 nan 8.360 nan 0.000 0.448 288 A N 0.917 123.702 122.820 -0.057 0.000 2.015 288 A HA -0.031 4.292 4.320 0.005 0.000 0.219 288 A C 2.243 179.718 177.584 -0.182 0.000 1.163 288 A CA 1.507 53.481 52.037 -0.105 0.000 0.646 288 A CB -0.317 18.674 19.000 -0.014 0.000 0.806 288 A HN 0.303 nan 8.150 nan 0.000 0.448 289 A N 0.068 122.829 122.820 -0.099 0.000 1.898 289 A HA 0.007 4.330 4.320 0.005 0.000 0.214 289 A C 2.474 180.010 177.584 -0.081 0.000 1.183 289 A CA 2.025 54.011 52.037 -0.085 0.000 0.622 289 A CB -0.649 18.333 19.000 -0.030 0.000 0.824 289 A HN 0.891 nan 8.150 nan 0.000 0.444 290 S N 0.154 115.816 115.700 -0.063 0.000 2.439 290 S HA 0.022 4.495 4.470 0.005 0.000 0.224 290 S C 1.009 175.577 174.600 -0.054 0.000 1.029 290 S CA 0.408 58.581 58.200 -0.045 0.000 0.946 290 S CB -0.462 62.722 63.200 -0.027 0.000 0.797 290 S HN 0.679 nan 8.310 nan 0.000 0.504 291 K N 1.685 122.040 120.400 -0.074 0.000 2.202 291 K HA 0.429 4.752 4.320 0.005 0.000 0.264 291 K C -0.071 176.480 176.600 -0.082 0.000 1.010 291 K CA -0.370 55.877 56.287 -0.067 0.000 0.940 291 K CB 0.765 33.225 32.500 -0.066 0.000 0.983 291 K HN 0.026 nan 8.250 nan 0.000 0.475 292 S N 1.814 117.496 115.700 -0.029 0.000 2.537 292 S HA 0.097 4.570 4.470 0.005 0.000 0.286 292 S C -1.606 172.951 174.600 -0.072 0.000 1.299 292 S CA -1.318 56.903 58.200 0.036 0.000 1.067 292 S CB 0.385 63.665 63.200 0.133 0.000 0.864 292 S HN 0.607 nan 8.310 nan 0.000 0.494 293 P HA 0.169 nan 4.420 nan 0.000 0.231 293 P C -0.390 176.445 177.300 -0.775 0.000 1.168 293 P CA 0.667 63.469 63.100 -0.498 0.000 0.779 293 P CB 0.057 31.386 31.700 -0.618 0.000 0.844 294 F N 0.351 120.240 119.950 -0.102 0.000 2.531 294 F HA 0.387 4.917 4.527 0.005 0.000 0.333 294 F C -2.404 173.337 175.800 -0.100 0.000 1.292 294 F CA -2.646 55.229 58.000 -0.209 0.000 1.184 294 F CB 0.339 39.015 39.000 -0.540 0.000 1.426 294 F HN -0.240 nan 8.300 nan 0.000 0.559 295 P HA 0.250 nan 4.420 nan 0.000 0.268 295 P C -0.025 177.323 177.300 0.079 0.000 1.204 295 P CA 0.316 63.462 63.100 0.077 0.000 0.768 295 P CB 1.400 33.117 31.700 0.028 0.000 0.842 296 I N 0.000 120.624 120.570 0.090 0.000 2.984 296 I HA 0.000 4.173 4.170 0.005 0.000 0.288 296 I CA 0.000 61.341 61.300 0.068 0.000 1.566 296 I CB 0.000 38.045 38.000 0.075 0.000 1.214 296 I HN 0.000 nan 8.210 nan 0.000 0.494