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 3kvk_1_A DATA FIRST_RESID 33 DATA SEQUENCE GDERFYAEHL MPTLQGLLDP ESAHRLAVRF TSLGLLPRAR FQDSDMLEVR DATA SEQUENCE VLGHKFRNPV GIAAGFDKHG EAVDGLYKMG FGFVEIGSVT PKPQEGNPRP DATA SEQUENCE RVFRLPEDQA VINRYGFNSH GLSVVEHRLR ARQQKQAKLT EDGLPLGVNL DATA SEQUENCE GKNKTSVDAA EDYAEGVRVL GPLADYLVVN VSSPNTAGLR SLQGKAELRR DATA SEQUENCE LLTKVLQERD GLRRVHRPAV LVKIAPDLTS QDKEDIASVV KELGIDGLIV DATA SEQUENCE TNTTVSRPAG LQGALRSETG GLSGKPLRDL STQTIREMYA LTQGRVPIIG DATA SEQUENCE VGGVSSGQDA LEKIRAGASL VQLYTALTFW GPPVVGKVKR ELEALLKEQG DATA SEQUENCE FGGVTDAIGA DHRR 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 33 G HA2 0.000 nan 3.960 nan 0.000 0.244 33 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 33 G C 0.000 174.995 174.900 0.159 0.000 0.946 33 G CA 0.000 45.191 45.100 0.152 0.000 0.502 34 D N 0.427 120.995 120.400 0.280 0.000 2.343 34 D HA 0.319 4.962 4.640 0.005 0.000 0.255 34 D C 1.489 177.979 176.300 0.317 0.000 1.187 34 D CA -0.102 54.047 54.000 0.248 0.000 0.875 34 D CB 0.927 41.866 40.800 0.232 0.000 1.136 34 D HN 0.315 nan 8.370 nan 0.000 0.469 35 E N 2.693 122.998 120.200 0.174 0.000 2.077 35 E HA -0.208 4.145 4.350 0.005 0.000 0.193 35 E C 1.733 178.447 176.600 0.189 0.000 0.989 35 E CA 0.936 57.417 56.400 0.135 0.000 0.800 35 E CB 0.136 29.854 29.700 0.029 0.000 0.746 35 E HN 0.504 nan 8.360 nan 0.000 0.452 36 R N -0.171 120.438 120.500 0.182 0.000 2.115 36 R HA -0.076 4.266 4.340 0.005 0.000 0.226 36 R C 2.196 178.662 176.300 0.277 0.000 1.100 36 R CA 0.959 57.164 56.100 0.175 0.000 0.980 36 R CB -0.278 30.108 30.300 0.145 0.000 0.875 36 R HN 0.159 nan 8.270 nan 0.000 0.445 37 F N 0.270 120.349 119.950 0.215 0.000 2.186 37 F HA -0.146 4.383 4.527 0.004 0.000 0.299 37 F C 1.587 177.511 175.800 0.206 0.000 1.090 37 F CA 1.172 59.306 58.000 0.224 0.000 1.307 37 F CB -0.180 38.892 39.000 0.120 0.000 1.019 37 F HN -0.105 nan 8.300 nan 0.000 0.489 38 Y N 0.007 120.365 120.300 0.097 0.000 2.200 38 Y HA -0.060 4.492 4.550 0.004 0.000 0.290 38 Y C 2.610 178.541 175.900 0.052 0.000 1.137 38 Y CA 1.604 59.715 58.100 0.019 0.000 1.163 38 Y CB -0.997 37.546 38.460 0.139 0.000 0.988 38 Y HN 0.122 nan 8.280 nan 0.000 0.518 39 A N -0.297 122.701 122.820 0.295 0.000 1.929 39 A HA -0.140 4.183 4.320 0.005 0.000 0.216 39 A C 1.901 179.593 177.584 0.180 0.000 1.176 39 A CA 1.817 54.055 52.037 0.335 0.000 0.628 39 A CB -0.375 18.738 19.000 0.189 0.000 0.816 39 A HN 0.501 nan 8.150 nan 0.000 0.444 40 E N -2.500 117.713 120.200 0.022 0.000 2.364 40 E HA 0.064 4.417 4.350 0.005 0.000 0.196 40 E C 1.230 177.553 176.600 -0.462 0.000 0.990 40 E CA 0.600 56.884 56.400 -0.193 0.000 0.886 40 E CB 0.165 29.721 29.700 -0.240 0.000 0.866 40 E HN 0.836 nan 8.360 nan 0.000 0.493 41 H N -1.018 117.929 119.070 -0.205 0.000 2.027 41 H HA 0.202 4.761 4.556 0.004 0.000 0.209 41 H C 1.676 176.770 175.328 -0.391 0.000 0.903 41 H CA -0.162 55.691 56.048 -0.324 0.000 1.078 41 H CB 0.229 29.693 29.762 -0.496 0.000 1.248 41 H HN -0.105 nan 8.280 nan 0.000 0.432 42 L N 0.315 121.227 121.223 -0.519 0.000 1.976 42 L HA -0.177 4.165 4.340 0.005 0.000 0.209 42 L C 1.755 178.508 176.870 -0.196 0.000 1.071 42 L CA 1.214 55.786 54.840 -0.447 0.000 0.746 42 L CB -0.044 41.587 42.059 -0.713 0.000 0.890 42 L HN 0.309 nan 8.230 nan 0.000 0.432 43 M N -0.380 119.159 119.600 -0.103 0.000 2.086 43 M HA -0.109 4.374 4.480 0.005 0.000 0.261 43 M C -0.084 176.190 176.300 -0.042 0.000 1.067 43 M CA 1.792 57.080 55.300 -0.021 0.000 1.116 43 M CB -2.494 30.147 32.600 0.069 0.000 1.348 43 M HN 0.112 nan 8.290 nan 0.000 0.407 44 P HA -0.088 nan 4.420 nan 0.000 0.216 44 P C 1.493 178.771 177.300 -0.038 0.000 1.150 44 P CA 1.450 64.535 63.100 -0.026 0.000 0.837 44 P CB -0.267 31.416 31.700 -0.029 0.000 0.786 45 T N -0.382 114.141 114.554 -0.052 0.000 2.812 45 T HA -0.077 4.276 4.350 0.005 0.000 0.264 45 T C 1.648 176.321 174.700 -0.046 0.000 1.042 45 T CA 0.689 62.764 62.100 -0.042 0.000 1.140 45 T CB -0.845 67.997 68.868 -0.043 0.000 0.870 45 T HN -0.007 nan 8.240 nan 0.000 0.445 46 L N 1.401 122.587 121.223 -0.062 0.000 2.046 46 L HA -0.064 4.279 4.340 0.005 0.000 0.208 46 L C 2.349 179.182 176.870 -0.062 0.000 1.077 46 L CA 1.779 56.580 54.840 -0.065 0.000 0.747 46 L CB -0.653 41.362 42.059 -0.074 0.000 0.896 46 L HN 0.230 nan 8.230 nan 0.000 0.432 47 Q N -1.006 118.754 119.800 -0.066 0.000 2.230 47 Q HA -0.069 4.274 4.340 0.005 0.000 0.202 47 Q C 1.992 177.964 176.000 -0.047 0.000 0.963 47 Q CA 0.993 56.753 55.803 -0.072 0.000 0.866 47 Q CB -0.342 28.344 28.738 -0.087 0.000 0.931 47 Q HN 0.699 nan 8.270 nan 0.000 0.452 48 G N 0.364 109.144 108.800 -0.035 0.000 2.448 48 G HA2 -0.118 3.845 3.960 0.005 0.000 0.218 48 G HA3 -0.118 3.845 3.960 0.005 0.000 0.218 48 G C 1.313 176.200 174.900 -0.021 0.000 1.135 48 G CA 0.234 45.321 45.100 -0.022 0.000 0.784 48 G HN 0.161 nan 8.290 nan 0.000 0.543 49 L N -0.773 120.434 121.223 -0.027 0.000 2.298 49 L HA 0.394 4.737 4.340 0.005 0.000 0.209 49 L C 0.537 177.391 176.870 -0.026 0.000 1.084 49 L CA 0.220 55.047 54.840 -0.023 0.000 0.816 49 L CB 0.056 42.101 42.059 -0.023 0.000 0.967 49 L HN 0.037 nan 8.230 nan 0.000 0.460 50 L N 0.647 121.849 121.223 -0.036 0.000 2.365 50 L HA 0.285 4.628 4.340 0.005 0.000 0.273 50 L C -0.579 176.263 176.870 -0.046 0.000 1.000 50 L CA -0.988 53.829 54.840 -0.038 0.000 0.819 50 L CB 1.891 43.926 42.059 -0.041 0.000 1.284 50 L HN 0.108 nan 8.230 nan 0.000 0.418 51 D N 3.055 123.428 120.400 -0.046 0.000 2.362 51 D HA 0.037 4.680 4.640 0.005 0.000 0.238 51 D C -2.033 174.220 176.300 -0.078 0.000 1.212 51 D CA -1.204 52.757 54.000 -0.065 0.000 0.902 51 D CB 1.047 41.806 40.800 -0.069 0.000 1.180 51 D HN 0.248 nan 8.370 nan 0.000 0.445 52 P HA -0.183 nan 4.420 nan 0.000 0.217 52 P C 1.322 178.596 177.300 -0.044 0.000 1.150 52 P CA 1.344 64.375 63.100 -0.115 0.000 0.832 52 P CB 0.133 31.725 31.700 -0.181 0.000 0.787 53 E N -0.016 120.143 120.200 -0.069 0.000 2.106 53 E HA -0.108 4.245 4.350 0.005 0.000 0.192 53 E C 1.986 178.627 176.600 0.067 0.000 0.984 53 E CA 1.160 57.586 56.400 0.044 0.000 0.806 53 E CB -0.226 29.460 29.700 -0.024 0.000 0.750 53 E HN 0.067 nan 8.360 nan 0.000 0.458 54 S N 0.357 116.063 115.700 0.010 0.000 2.368 54 S HA -0.141 4.332 4.470 0.005 0.000 0.225 54 S C 2.033 176.644 174.600 0.019 0.000 1.030 54 S CA 0.927 59.132 58.200 0.008 0.000 0.999 54 S CB -0.253 62.940 63.200 -0.011 0.000 0.844 54 S HN 0.493 nan 8.310 nan 0.000 0.459 55 A N 1.105 123.935 122.820 0.017 0.000 1.908 55 A HA -0.209 4.114 4.320 0.005 0.000 0.218 55 A C 1.891 179.539 177.584 0.107 0.000 1.181 55 A CA 1.874 53.923 52.037 0.020 0.000 0.627 55 A CB -1.065 17.926 19.000 -0.015 0.000 0.818 55 A HN 0.743 nan 8.150 nan 0.000 0.445 56 H N -0.625 118.458 119.070 0.023 0.000 2.321 56 H HA -0.101 4.458 4.556 0.005 0.000 0.300 56 H C 2.428 177.739 175.328 -0.028 0.000 1.087 56 H CA 1.428 57.506 56.048 0.050 0.000 1.319 56 H CB 0.014 29.835 29.762 0.099 0.000 1.379 56 H HN 0.434 nan 8.280 nan 0.000 0.501 57 R N -0.022 120.449 120.500 -0.049 0.000 2.081 57 R HA -0.128 4.215 4.340 0.005 0.000 0.235 57 R C 2.510 178.791 176.300 -0.031 0.000 1.131 57 R CA 1.195 57.214 56.100 -0.136 0.000 0.960 57 R CB -0.316 29.941 30.300 -0.072 0.000 0.856 57 R HN 0.275 nan 8.270 nan 0.000 0.436 58 L N 0.877 122.109 121.223 0.016 0.000 2.046 58 L HA -0.085 4.258 4.340 0.005 0.000 0.208 58 L C 2.277 179.191 176.870 0.074 0.000 1.077 58 L CA 1.836 56.700 54.840 0.039 0.000 0.747 58 L CB -0.542 41.489 42.059 -0.047 0.000 0.896 58 L HN 0.131 nan 8.230 nan 0.000 0.432 59 A N -1.322 121.549 122.820 0.085 0.000 1.898 59 A HA -0.125 4.198 4.320 0.005 0.000 0.216 59 A C 2.244 179.980 177.584 0.253 0.000 1.181 59 A CA 1.827 53.984 52.037 0.200 0.000 0.620 59 A CB -1.017 18.186 19.000 0.338 0.000 0.819 59 A HN 0.286 nan 8.150 nan 0.000 0.442 60 V N 0.064 120.008 119.914 0.049 0.000 2.343 60 V HA -0.232 3.891 4.120 0.005 0.000 0.247 60 V C 2.686 178.818 176.094 0.063 0.000 1.051 60 V CA 2.337 64.588 62.300 -0.081 0.000 1.036 60 V CB -0.806 30.817 31.823 -0.334 0.000 0.654 60 V HN 0.608 nan 8.190 nan 0.000 0.451 61 R N 0.050 120.613 120.500 0.106 0.000 2.073 61 R HA -0.115 4.228 4.340 0.005 0.000 0.234 61 R C 1.995 178.428 176.300 0.221 0.000 1.134 61 R CA 1.809 57.997 56.100 0.146 0.000 0.952 61 R CB -0.986 29.415 30.300 0.169 0.000 0.850 61 R HN 0.384 nan 8.270 nan 0.000 0.433 62 F N 0.298 120.287 119.950 0.065 0.000 2.134 62 F HA -0.152 4.377 4.527 0.004 0.000 0.299 62 F C 2.320 178.177 175.800 0.095 0.000 1.097 62 F CA 1.967 60.017 58.000 0.083 0.000 1.264 62 F CB -0.814 38.248 39.000 0.105 0.000 1.001 62 F HN 0.071 nan 8.300 nan 0.000 0.479 63 T N -0.941 113.797 114.554 0.307 0.000 2.777 63 T HA -0.165 4.187 4.350 0.005 0.000 0.266 63 T C 2.234 177.021 174.700 0.146 0.000 1.040 63 T CA 1.627 63.866 62.100 0.232 0.000 1.141 63 T CB -0.592 68.446 68.868 0.285 0.000 0.868 63 T HN 0.372 nan 8.240 nan 0.000 0.444 64 S N 1.425 117.193 115.700 0.115 0.000 2.474 64 S HA 0.067 4.540 4.470 0.005 0.000 0.235 64 S C 1.728 176.356 174.600 0.046 0.000 0.997 64 S CA 0.625 58.866 58.200 0.069 0.000 0.949 64 S CB -0.631 62.597 63.200 0.047 0.000 0.766 64 S HN 0.463 nan 8.310 nan 0.000 0.517 65 L N 0.745 121.987 121.223 0.033 0.000 2.607 65 L HA 0.356 4.699 4.340 0.005 0.000 0.228 65 L C 1.812 178.681 176.870 -0.001 0.000 1.123 65 L CA 0.246 55.079 54.840 -0.012 0.000 0.890 65 L CB -0.583 41.424 42.059 -0.086 0.000 1.103 65 L HN 0.543 nan 8.230 nan 0.000 0.468 66 G N 0.624 109.450 108.800 0.042 0.000 2.166 66 G HA2 -0.309 3.654 3.960 0.005 0.000 0.260 66 G HA3 -0.309 3.654 3.960 0.005 0.000 0.260 66 G C 0.808 175.738 174.900 0.049 0.000 0.986 66 G CA 0.383 45.516 45.100 0.055 0.000 0.683 66 G HN 0.371 nan 8.290 nan 0.000 0.527 67 L N -0.697 120.542 121.223 0.027 0.000 2.622 67 L HA 0.278 4.621 4.340 0.005 0.000 0.233 67 L C 1.650 178.611 176.870 0.152 0.000 1.156 67 L CA 0.282 55.130 54.840 0.013 0.000 0.866 67 L CB -0.231 41.699 42.059 -0.216 0.000 0.980 67 L HN 0.288 nan 8.230 nan 0.000 0.448 68 L N -0.711 120.620 121.223 0.181 0.000 2.365 68 L HA 0.402 4.745 4.340 0.005 0.000 0.267 68 L C -1.931 175.028 176.870 0.149 0.000 1.033 68 L CA -2.079 52.889 54.840 0.214 0.000 0.802 68 L CB 0.556 42.744 42.059 0.215 0.000 1.267 68 L HN -0.206 nan 8.230 nan 0.000 0.457 69 P HA 0.043 nan 4.420 nan 0.000 0.266 69 P C -1.045 176.294 177.300 0.065 0.000 1.195 69 P CA -0.036 63.122 63.100 0.097 0.000 0.768 69 P CB 0.374 32.115 31.700 0.069 0.000 0.838 70 R N 2.654 123.190 120.500 0.061 0.000 2.297 70 R HA 0.557 4.900 4.340 0.005 0.000 0.308 70 R C -0.360 175.966 176.300 0.044 0.000 1.029 70 R CA -0.708 55.424 56.100 0.053 0.000 0.929 70 R CB 0.622 30.955 30.300 0.055 0.000 1.046 70 R HN 0.544 nan 8.270 nan 0.000 0.461 71 A N 4.558 127.402 122.820 0.040 0.000 2.566 71 A HA 0.004 4.327 4.320 0.005 0.000 0.245 71 A C 0.708 178.332 177.584 0.065 0.000 1.056 71 A CA 0.065 52.132 52.037 0.050 0.000 0.757 71 A CB 0.177 19.214 19.000 0.062 0.000 0.979 71 A HN 1.019 nan 8.150 nan 0.000 0.508 72 R N 2.374 122.919 120.500 0.075 0.000 2.173 72 R HA 0.058 4.400 4.340 0.005 0.000 0.208 72 R C 0.257 176.598 176.300 0.068 0.000 1.035 72 R CA 0.065 56.201 56.100 0.060 0.000 1.004 72 R CB -0.067 30.266 30.300 0.055 0.000 0.917 72 R HN 0.627 nan 8.270 nan 0.000 0.462 73 F N 3.966 123.909 119.950 -0.012 0.000 2.571 73 F HA -0.047 4.481 4.527 0.001 0.000 0.390 73 F C 0.378 176.177 175.800 -0.002 0.000 1.043 73 F CA -0.146 57.848 58.000 -0.010 0.000 1.164 73 F CB 0.394 39.380 39.000 -0.023 0.000 1.049 73 F HN -0.033 nan 8.300 nan 0.000 0.552 74 Q N 5.536 124.990 119.800 -0.577 0.000 2.278 74 Q HA 0.226 4.569 4.340 0.005 0.000 0.257 74 Q C -1.176 174.457 176.000 -0.613 0.000 0.928 74 Q CA -0.914 54.650 55.803 -0.398 0.000 0.932 74 Q CB 0.862 29.451 28.738 -0.248 0.000 1.221 74 Q HN 0.523 nan 8.270 nan 0.000 0.434 75 D N 2.620 122.884 120.400 -0.227 0.000 2.390 75 D HA 0.067 4.710 4.640 0.005 0.000 0.249 75 D C -0.177 176.089 176.300 -0.056 0.000 1.144 75 D CA 0.212 54.190 54.000 -0.036 0.000 0.880 75 D CB 1.188 42.084 40.800 0.160 0.000 1.182 75 D HN 0.653 nan 8.370 nan 0.000 0.451 76 S N 1.341 117.038 115.700 -0.006 0.000 2.617 76 S HA 0.108 4.581 4.470 0.005 0.000 0.269 76 S C 0.749 175.381 174.600 0.053 0.000 1.292 76 S CA -0.646 57.559 58.200 0.008 0.000 1.010 76 S CB 1.399 64.617 63.200 0.030 0.000 0.944 76 S HN 0.172 nan 8.310 nan 0.000 0.536 77 D N 1.248 121.671 120.400 0.038 0.000 2.265 77 D HA -0.090 4.553 4.640 0.005 0.000 0.208 77 D C 1.714 178.051 176.300 0.062 0.000 0.977 77 D CA 1.302 55.331 54.000 0.048 0.000 0.871 77 D CB -0.341 40.480 40.800 0.035 0.000 0.925 77 D HN 0.605 nan 8.370 nan 0.000 0.485 78 M N -0.360 119.281 119.600 0.068 0.000 2.267 78 M HA -0.108 4.375 4.480 0.005 0.000 0.263 78 M C 1.680 178.029 176.300 0.080 0.000 1.063 78 M CA 0.949 56.294 55.300 0.075 0.000 1.090 78 M CB -0.020 32.631 32.600 0.085 0.000 1.392 78 M HN 0.035 nan 8.290 nan 0.000 0.422 79 L N -0.743 120.540 121.223 0.101 0.000 2.567 79 L HA 0.091 4.434 4.340 0.005 0.000 0.225 79 L C 1.001 177.938 176.870 0.112 0.000 1.119 79 L CA -0.140 54.767 54.840 0.112 0.000 0.871 79 L CB -0.202 41.954 42.059 0.162 0.000 1.036 79 L HN 0.256 nan 8.230 nan 0.000 0.459 80 E N 1.091 121.353 120.200 0.102 0.000 2.338 80 E HA 0.302 4.655 4.350 0.005 0.000 0.272 80 E C -1.174 175.483 176.600 0.096 0.000 1.029 80 E CA -0.189 56.279 56.400 0.113 0.000 0.872 80 E CB 1.231 30.988 29.700 0.094 0.000 1.015 80 E HN -0.143 nan 8.360 nan 0.000 0.417 81 V N 5.077 125.067 119.914 0.126 0.000 2.789 81 V HA 0.433 4.556 4.120 0.005 0.000 0.311 81 V C -0.467 175.721 176.094 0.156 0.000 1.073 81 V CA -0.848 61.501 62.300 0.081 0.000 0.921 81 V CB 2.036 33.847 31.823 -0.020 0.000 1.009 81 V HN 0.697 nan 8.190 nan 0.000 0.426 82 R N 2.925 123.486 120.500 0.102 0.000 2.337 82 R HA 0.792 5.135 4.340 0.005 0.000 0.319 82 R C -1.136 175.215 176.300 0.086 0.000 0.954 82 R CA -0.383 55.797 56.100 0.134 0.000 0.840 82 R CB 1.875 32.223 30.300 0.080 0.000 1.164 82 R HN 0.659 nan 8.270 nan 0.000 0.472 83 V N -0.489 119.512 119.914 0.144 0.000 3.216 83 V HA 0.415 4.538 4.120 0.005 0.000 0.302 83 V C 0.538 176.730 176.094 0.163 0.000 1.286 83 V CA -1.262 61.072 62.300 0.056 0.000 1.048 83 V CB 1.876 33.636 31.823 -0.104 0.000 1.081 83 V HN 0.810 nan 8.190 nan 0.000 0.442 84 L N 0.728 121.996 121.223 0.076 0.000 4.429 84 L HA -0.190 4.153 4.340 0.005 0.000 0.422 84 L C 1.420 178.366 176.870 0.127 0.000 1.149 84 L CA 0.936 55.849 54.840 0.121 0.000 0.972 84 L CB -1.627 40.542 42.059 0.183 0.000 2.059 84 L HN 2.060 nan 8.230 nan 0.000 0.870 85 G N -1.181 107.625 108.800 0.009 0.000 2.132 85 G HA2 -0.252 3.711 3.960 0.005 0.000 0.234 85 G HA3 -0.252 3.711 3.960 0.005 0.000 0.234 85 G C -0.059 174.563 174.900 -0.463 0.000 0.989 85 G CA 0.579 45.559 45.100 -0.201 0.000 0.676 85 G HN 0.685 nan 8.290 nan 0.000 0.522 86 H N -1.233 117.881 119.070 0.072 0.000 2.985 86 H HA 0.644 5.203 4.556 0.005 0.000 0.360 86 H C -0.172 175.179 175.328 0.039 0.000 1.221 86 H CA -0.717 55.322 56.048 -0.015 0.000 1.121 86 H CB 1.468 31.123 29.762 -0.178 0.000 1.854 86 H HN 0.188 nan 8.280 nan 0.000 0.551 87 K N 1.703 122.151 120.400 0.080 0.000 2.201 87 K HA 0.354 4.676 4.320 0.005 0.000 0.278 87 K C -1.468 175.115 176.600 -0.029 0.000 1.027 87 K CA -0.403 55.940 56.287 0.094 0.000 0.909 87 K CB 0.530 33.059 32.500 0.047 0.000 1.062 87 K HN 0.324 nan 8.250 nan 0.000 0.465 88 F N 3.881 123.861 119.950 0.050 0.000 2.427 88 F HA 0.320 4.849 4.527 0.004 0.000 0.348 88 F C 1.232 177.087 175.800 0.091 0.000 1.125 88 F CA -0.916 57.126 58.000 0.070 0.000 0.989 88 F CB 1.702 40.713 39.000 0.018 0.000 1.165 88 F HN 0.618 nan 8.300 nan 0.000 0.442 89 R N 1.292 121.934 120.500 0.237 0.000 2.189 89 R HA 0.004 4.347 4.340 0.005 0.000 0.218 89 R C -0.476 175.951 176.300 0.212 0.000 1.074 89 R CA 1.224 57.431 56.100 0.180 0.000 0.991 89 R CB -0.303 30.072 30.300 0.125 0.000 0.883 89 R HN 0.715 nan 8.270 nan 0.000 0.457 90 N N -1.416 117.453 118.700 0.282 0.000 2.494 90 N HA 0.250 4.993 4.740 0.005 0.000 0.270 90 N C -2.757 172.946 175.510 0.320 0.000 1.285 90 N CA -1.963 51.242 53.050 0.258 0.000 0.812 90 N CB 2.096 40.725 38.487 0.237 0.000 1.557 90 N HN -0.282 nan 8.380 nan 0.000 0.487 91 P HA 0.122 nan 4.420 nan 0.000 0.257 91 P C -0.720 176.790 177.300 0.349 0.000 1.281 91 P CA 0.139 63.368 63.100 0.216 0.000 0.826 91 P CB 0.251 31.997 31.700 0.077 0.000 1.237 92 V N 0.530 120.643 119.914 0.332 0.000 2.311 92 V HA 0.609 4.731 4.120 0.005 0.000 0.275 92 V C 0.883 177.079 176.094 0.171 0.000 1.022 92 V CA -0.477 61.960 62.300 0.229 0.000 0.830 92 V CB 1.126 33.019 31.823 0.116 0.000 1.012 92 V HN 0.091 nan 8.190 nan 0.000 0.452 93 G N 3.390 112.033 108.800 -0.261 0.000 2.509 93 G HA2 0.678 4.641 3.960 0.005 0.000 0.328 93 G HA3 0.678 4.641 3.960 0.005 0.000 0.328 93 G C -1.097 173.399 174.900 -0.674 0.000 1.194 93 G CA -0.764 43.736 45.100 -1.000 0.000 0.967 93 G HN 0.575 nan 8.290 nan 0.000 0.488 94 I N 1.129 121.006 120.570 -1.155 0.000 2.342 94 I HA 0.620 4.793 4.170 0.005 0.000 0.291 94 I C 0.783 176.538 176.117 -0.602 0.000 1.010 94 I CA -0.590 59.999 61.300 -1.185 0.000 1.308 94 I CB 0.810 37.817 38.000 -1.654 0.000 1.400 94 I HN 0.648 nan 8.210 nan 0.000 0.488 95 A N 6.294 128.896 122.820 -0.362 0.000 2.366 95 A HA 0.709 5.032 4.320 0.005 0.000 0.249 95 A C 0.473 177.976 177.584 -0.134 0.000 1.084 95 A CA -0.051 51.906 52.037 -0.132 0.000 0.794 95 A CB -0.132 18.895 19.000 0.045 0.000 1.034 95 A HN 1.131 nan 8.150 nan 0.000 0.491 96 A N -0.401 122.413 122.820 -0.010 0.000 2.520 96 A HA 0.476 4.798 4.320 0.005 0.000 0.235 96 A C 1.551 179.172 177.584 0.062 0.000 1.065 96 A CA 0.927 52.964 52.037 -0.000 0.000 0.764 96 A CB -0.569 18.466 19.000 0.058 0.000 1.002 96 A HN 2.728 nan 8.150 nan 0.000 0.502 97 G N -0.218 108.590 108.800 0.013 0.000 2.238 97 G HA2 -0.265 3.697 3.960 0.005 0.000 0.217 97 G HA3 -0.265 3.697 3.960 0.005 0.000 0.217 97 G C 0.722 175.681 174.900 0.099 0.000 0.996 97 G CA 0.877 46.062 45.100 0.142 0.000 0.632 97 G HN 1.288 nan 8.290 nan 0.000 0.503 98 F N 1.772 121.457 119.950 -0.442 0.000 2.164 98 F HA 0.400 4.931 4.527 0.006 0.000 0.287 98 F C 0.923 176.650 175.800 -0.122 0.000 1.086 98 F CA 1.335 59.054 58.000 -0.468 0.000 1.249 98 F CB 0.378 38.812 39.000 -0.943 0.000 1.059 98 F HN 0.032 nan 8.300 nan 0.000 0.490 99 D N 0.829 121.078 120.400 -0.251 0.000 2.557 99 D HA 0.133 4.776 4.640 0.005 0.000 0.236 99 D C 0.813 176.904 176.300 -0.348 0.000 1.154 99 D CA 0.090 53.897 54.000 -0.322 0.000 0.985 99 D CB 0.353 41.056 40.800 -0.161 0.000 1.010 99 D HN 0.226 nan 8.370 nan 0.000 0.516 100 K N 0.299 120.375 120.400 -0.539 0.000 2.148 100 K HA -0.098 4.225 4.320 0.005 0.000 0.204 100 K C 0.534 176.740 176.600 -0.656 0.000 1.050 100 K CA 1.011 56.905 56.287 -0.655 0.000 0.942 100 K CB 0.158 32.096 32.500 -0.936 0.000 0.724 100 K HN 0.524 nan 8.250 nan 0.000 0.446 101 H N -1.795 117.091 119.070 -0.307 0.000 2.672 101 H HA 0.225 4.784 4.556 0.005 0.000 0.277 101 H C 0.487 175.722 175.328 -0.155 0.000 1.074 101 H CA 0.084 55.950 56.048 -0.303 0.000 1.173 101 H CB 1.318 30.703 29.762 -0.628 0.000 1.558 101 H HN 0.283 nan 8.280 nan 0.000 0.539 102 G N 1.477 110.223 108.800 -0.089 0.000 2.182 102 G HA2 -0.306 3.657 3.960 0.005 0.000 0.248 102 G HA3 -0.306 3.657 3.960 0.005 0.000 0.248 102 G C 0.544 175.434 174.900 -0.018 0.000 1.042 102 G CA 0.418 45.487 45.100 -0.052 0.000 0.775 102 G HN 0.577 nan 8.290 nan 0.000 0.501 103 E N -0.800 119.381 120.200 -0.031 0.000 2.452 103 E HA 0.430 4.783 4.350 0.005 0.000 0.197 103 E C 1.938 178.538 176.600 0.000 0.000 1.022 103 E CA 0.606 57.006 56.400 0.001 0.000 0.890 103 E CB 0.430 30.135 29.700 0.008 0.000 0.918 103 E HN 0.786 nan 8.360 nan 0.000 0.496 104 A N 0.417 123.227 122.820 -0.016 0.000 2.624 104 A HA 0.221 4.544 4.320 0.005 0.000 0.287 104 A C 1.575 179.160 177.584 0.002 0.000 1.087 104 A CA -0.229 51.819 52.037 0.019 0.000 0.964 104 A CB 0.165 19.195 19.000 0.050 0.000 1.231 104 A HN 0.029 nan 8.150 nan 0.000 0.551 105 V N 0.496 120.392 119.914 -0.030 0.000 2.287 105 V HA -0.267 3.856 4.120 0.005 0.000 0.248 105 V C 2.136 178.188 176.094 -0.071 0.000 1.053 105 V CA 2.554 64.792 62.300 -0.103 0.000 1.027 105 V CB -0.456 31.347 31.823 -0.033 0.000 0.646 105 V HN 0.556 nan 8.190 nan 0.000 0.447 106 D N 0.399 120.851 120.400 0.086 0.000 2.144 106 D HA -0.090 4.553 4.640 0.005 0.000 0.200 106 D C 2.198 178.588 176.300 0.150 0.000 0.978 106 D CA 1.590 55.706 54.000 0.192 0.000 0.833 106 D CB -0.337 40.553 40.800 0.151 0.000 0.961 106 D HN 0.515 nan 8.370 nan 0.000 0.470 107 G N 0.947 109.807 108.800 0.099 0.000 2.432 107 G HA2 -0.169 3.794 3.960 0.005 0.000 0.219 107 G HA3 -0.169 3.794 3.960 0.005 0.000 0.219 107 G C 1.820 176.789 174.900 0.114 0.000 1.135 107 G CA 0.164 45.330 45.100 0.110 0.000 0.767 107 G HN 0.216 nan 8.290 nan 0.000 0.550 108 L N -1.190 120.068 121.223 0.057 0.000 2.109 108 L HA 0.021 4.364 4.340 0.005 0.000 0.207 108 L C 2.606 179.551 176.870 0.124 0.000 1.086 108 L CA 0.728 55.607 54.840 0.065 0.000 0.760 108 L CB -0.396 41.580 42.059 -0.138 0.000 0.910 108 L HN 0.225 nan 8.230 nan 0.000 0.437 109 Y N 0.157 120.552 120.300 0.158 0.000 2.181 109 Y HA -0.306 4.246 4.550 0.004 0.000 0.288 109 Y C 2.732 178.697 175.900 0.108 0.000 1.146 109 Y CA 1.328 59.513 58.100 0.141 0.000 1.164 109 Y CB -0.153 38.365 38.460 0.096 0.000 0.982 109 Y HN 0.102 nan 8.280 nan 0.000 0.515 110 K N 0.595 121.138 120.400 0.238 0.000 2.147 110 K HA -0.239 4.084 4.320 0.005 0.000 0.205 110 K C 2.076 178.736 176.600 0.100 0.000 1.049 110 K CA 1.447 57.824 56.287 0.149 0.000 0.936 110 K CB -0.229 32.345 32.500 0.123 0.000 0.722 110 K HN 0.324 nan 8.250 nan 0.000 0.446 111 M N -0.951 118.703 119.600 0.089 0.000 2.476 111 M HA -0.027 4.456 4.480 0.005 0.000 0.262 111 M C 0.732 176.951 176.300 -0.135 0.000 1.079 111 M CA 1.599 56.890 55.300 -0.015 0.000 1.104 111 M CB 0.407 33.010 32.600 0.005 0.000 1.409 111 M HN 0.483 nan 8.290 nan 0.000 0.467 112 G N -0.635 108.139 108.800 -0.043 0.000 2.205 112 G HA2 -0.195 3.768 3.960 0.005 0.000 0.180 112 G HA3 -0.195 3.768 3.960 0.005 0.000 0.180 112 G C -0.071 174.796 174.900 -0.055 0.000 1.004 112 G CA -0.621 44.448 45.100 -0.051 0.000 0.670 112 G HN 0.377 nan 8.290 nan 0.000 0.496 113 F N 1.250 121.233 119.950 0.054 0.000 2.529 113 F HA 0.429 4.961 4.527 0.007 0.000 0.365 113 F C 1.858 177.774 175.800 0.194 0.000 1.102 113 F CA 0.984 59.002 58.000 0.030 0.000 1.271 113 F CB 1.304 40.233 39.000 -0.118 0.000 1.120 113 F HN 0.021 nan 8.300 nan 0.000 0.579 114 G N 3.163 112.228 108.800 0.442 0.000 2.712 114 G HA2 0.102 4.065 3.960 0.005 0.000 0.212 114 G HA3 0.102 4.065 3.960 0.005 0.000 0.212 114 G C -0.266 175.092 174.900 0.763 0.000 1.142 114 G CA 0.185 45.607 45.100 0.537 0.000 0.789 114 G HN 0.601 nan 8.290 nan 0.000 0.535 115 F N -2.821 117.399 119.950 0.450 0.000 2.693 115 F HA 0.709 5.238 4.527 0.004 0.000 0.309 115 F C -1.510 174.401 175.800 0.185 0.000 1.129 115 F CA -1.627 56.631 58.000 0.431 0.000 0.948 115 F CB 1.461 40.793 39.000 0.553 0.000 1.315 115 F HN -0.172 nan 8.300 nan 0.000 0.447 116 V N 1.146 121.131 119.914 0.119 0.000 2.588 116 V HA 0.468 4.591 4.120 0.005 0.000 0.304 116 V C -1.051 174.994 176.094 -0.082 0.000 1.042 116 V CA -0.578 61.578 62.300 -0.240 0.000 0.877 116 V CB 1.748 33.271 31.823 -0.500 0.000 0.996 116 V HN 0.870 nan 8.190 nan 0.000 0.425 117 E N 4.455 124.567 120.200 -0.146 0.000 2.165 117 E HA 0.612 4.965 4.350 0.005 0.000 0.266 117 E C -0.853 175.664 176.600 -0.138 0.000 0.889 117 E CA -0.604 55.744 56.400 -0.086 0.000 0.756 117 E CB 1.625 31.365 29.700 0.067 0.000 1.131 117 E HN 0.751 nan 8.360 nan 0.000 0.411 118 I N 1.088 121.574 120.570 -0.141 0.000 2.793 118 I HA 0.931 5.104 4.170 0.005 0.000 0.313 118 I C 0.490 176.529 176.117 -0.131 0.000 0.998 118 I CA -0.237 60.975 61.300 -0.146 0.000 1.140 118 I CB 1.709 39.625 38.000 -0.139 0.000 1.327 118 I HN 0.716 nan 8.210 nan 0.000 0.491 119 G N 2.275 110.976 108.800 -0.165 0.000 2.422 119 G HA2 -0.072 3.891 3.960 0.005 0.000 0.607 119 G HA3 -0.072 3.891 3.960 0.005 0.000 0.607 119 G C -0.784 174.030 174.900 -0.143 0.000 1.270 119 G CA -0.464 44.539 45.100 -0.161 0.000 0.992 119 G HN 0.862 nan 8.290 nan 0.000 0.499 120 S N -0.956 114.667 115.700 -0.129 0.000 2.564 120 S HA 0.507 4.980 4.470 0.005 0.000 0.278 120 S C 0.517 174.937 174.600 -0.300 0.000 1.333 120 S CA -0.201 57.852 58.200 -0.246 0.000 1.048 120 S CB 1.410 64.321 63.200 -0.482 0.000 0.900 120 S HN 1.180 nan 8.310 nan 0.000 0.505 121 V N 3.225 122.988 119.914 -0.251 0.000 2.435 121 V HA 0.507 4.630 4.120 0.005 0.000 0.290 121 V C 0.604 176.560 176.094 -0.229 0.000 1.030 121 V CA -0.895 61.293 62.300 -0.187 0.000 0.881 121 V CB 1.400 33.158 31.823 -0.109 0.000 0.983 121 V HN 1.016 nan 8.190 nan 0.000 0.445 122 T N 2.362 116.801 114.554 -0.190 0.000 2.943 122 T HA 0.465 4.818 4.350 0.005 0.000 0.284 122 T C -2.018 172.622 174.700 -0.101 0.000 1.015 122 T CA -2.060 59.937 62.100 -0.173 0.000 1.042 122 T CB 2.090 70.886 68.868 -0.119 0.000 1.055 122 T HN 0.354 nan 8.240 nan 0.000 0.500 123 P HA -0.028 nan 4.420 nan 0.000 0.213 123 P C 0.240 177.515 177.300 -0.041 0.000 1.170 123 P CA 1.272 64.331 63.100 -0.068 0.000 0.898 123 P CB 0.150 31.806 31.700 -0.072 0.000 0.787 124 K N -1.005 119.376 120.400 -0.031 0.000 2.095 124 K HA 0.395 4.718 4.320 0.005 0.000 0.252 124 K C -2.484 174.115 176.600 -0.003 0.000 0.977 124 K CA -2.967 53.311 56.287 -0.014 0.000 0.900 124 K CB -0.749 31.746 32.500 -0.010 0.000 1.060 124 K HN -0.132 nan 8.250 nan 0.000 0.449 125 P HA -0.009 nan 4.420 nan 0.000 0.266 125 P C -0.766 176.548 177.300 0.024 0.000 1.195 125 P CA 0.245 63.355 63.100 0.016 0.000 0.768 125 P CB 0.365 32.064 31.700 -0.002 0.000 0.838 126 Q N 0.289 120.115 119.800 0.044 0.000 2.482 126 Q HA 0.370 4.713 4.340 0.005 0.000 0.286 126 Q C -0.204 175.839 176.000 0.072 0.000 1.007 126 Q CA -0.749 55.086 55.803 0.054 0.000 0.801 126 Q CB 1.384 30.162 28.738 0.067 0.000 1.455 126 Q HN 0.240 nan 8.270 nan 0.000 0.398 127 E N 0.635 120.875 120.200 0.068 0.000 2.318 127 E HA 0.154 4.507 4.350 0.005 0.000 0.193 127 E C 0.597 177.261 176.600 0.105 0.000 0.998 127 E CA 0.831 57.276 56.400 0.074 0.000 0.859 127 E CB 0.285 30.018 29.700 0.055 0.000 0.812 127 E HN 0.851 nan 8.360 nan 0.000 0.492 128 G N 1.533 110.402 108.800 0.115 0.000 2.681 128 G HA2 -0.219 3.744 3.960 0.005 0.000 0.220 128 G HA3 -0.219 3.744 3.960 0.005 0.000 0.220 128 G C -0.419 174.546 174.900 0.107 0.000 1.353 128 G CA -0.494 44.690 45.100 0.139 0.000 0.872 128 G HN 0.127 nan 8.290 nan 0.000 0.557 129 N N 2.000 120.765 118.700 0.108 0.000 2.444 129 N HA 0.474 5.217 4.740 0.005 0.000 0.255 129 N C -1.831 173.716 175.510 0.061 0.000 1.255 129 N CA -0.519 52.573 53.050 0.070 0.000 0.933 129 N CB 0.306 38.826 38.487 0.056 0.000 1.143 129 N HN 0.535 nan 8.380 nan 0.000 0.453 130 P HA 0.101 nan 4.420 nan 0.000 0.269 130 P C -0.250 177.062 177.300 0.021 0.000 1.215 130 P CA 0.110 63.230 63.100 0.034 0.000 0.780 130 P CB 0.951 32.669 31.700 0.030 0.000 0.898 131 R N 1.789 122.293 120.500 0.008 0.000 2.528 131 R HA 0.426 4.769 4.340 0.005 0.000 0.271 131 R C -1.527 174.773 176.300 0.001 0.000 1.056 131 R CA -1.440 54.645 56.100 -0.026 0.000 1.117 131 R CB -0.359 29.921 30.300 -0.032 0.000 1.085 131 R HN 0.506 nan 8.270 nan 0.000 0.530 132 P HA 0.157 nan 4.420 nan 0.000 0.278 132 P C -0.604 176.582 177.300 -0.190 0.000 1.238 132 P CA -0.327 62.694 63.100 -0.132 0.000 0.794 132 P CB 0.828 32.463 31.700 -0.108 0.000 0.955 133 R N -0.041 120.177 120.500 -0.470 0.000 2.519 133 R HA 0.403 4.746 4.340 0.005 0.000 0.375 133 R C -0.815 175.058 176.300 -0.712 0.000 0.926 133 R CA -0.344 55.511 56.100 -0.408 0.000 1.166 133 R CB 0.178 30.328 30.300 -0.251 0.000 1.626 133 R HN 0.187 nan 8.270 nan 0.000 0.529 134 V N 1.508 120.763 119.914 -1.098 0.000 2.760 134 V HA 0.585 4.708 4.120 0.005 0.000 0.309 134 V C -1.322 174.124 176.094 -1.080 0.000 1.077 134 V CA -0.690 61.092 62.300 -0.863 0.000 0.910 134 V CB 1.777 33.237 31.823 -0.605 0.000 1.008 134 V HN 0.098 nan 8.190 nan 0.000 0.424 135 F N 1.925 121.791 119.950 -0.139 0.000 2.569 135 F HA 0.647 5.177 4.527 0.005 0.000 0.312 135 F C 0.169 175.917 175.800 -0.088 0.000 1.109 135 F CA -0.737 57.205 58.000 -0.098 0.000 0.919 135 F CB 2.132 41.086 39.000 -0.077 0.000 1.211 135 F HN 0.240 nan 8.300 nan 0.000 0.446 136 R N 1.910 122.462 120.500 0.088 0.000 2.349 136 R HA 0.651 4.994 4.340 0.005 0.000 0.299 136 R C -1.402 174.960 176.300 0.104 0.000 1.027 136 R CA -0.811 55.316 56.100 0.046 0.000 0.958 136 R CB 0.945 31.236 30.300 -0.015 0.000 1.047 136 R HN 0.492 nan 8.270 nan 0.000 0.468 137 L N 7.065 128.373 121.223 0.142 0.000 2.445 137 L HA 0.319 4.661 4.340 0.005 0.000 0.252 137 L C -1.903 175.042 176.870 0.125 0.000 1.105 137 L CA -1.642 53.261 54.840 0.105 0.000 0.943 137 L CB 1.489 43.584 42.059 0.061 0.000 1.277 137 L HN 0.473 nan 8.230 nan 0.000 0.465 138 P HA -0.141 nan 4.420 nan 0.000 0.216 138 P C 0.991 178.267 177.300 -0.041 0.000 1.150 138 P CA 1.097 64.268 63.100 0.118 0.000 0.837 138 P CB 0.467 32.236 31.700 0.115 0.000 0.786 139 E N -0.685 119.504 120.200 -0.018 0.000 2.338 139 E HA -0.121 4.232 4.350 0.005 0.000 0.197 139 E C 1.037 177.599 176.600 -0.064 0.000 1.007 139 E CA 0.971 57.350 56.400 -0.035 0.000 0.849 139 E CB -0.553 29.137 29.700 -0.016 0.000 0.774 139 E HN 0.359 nan 8.360 nan 0.000 0.506 140 D N -0.398 119.955 120.400 -0.078 0.000 2.433 140 D HA 0.025 4.667 4.640 0.005 0.000 0.211 140 D C -0.285 175.915 176.300 -0.166 0.000 1.114 140 D CA 0.022 53.971 54.000 -0.085 0.000 0.837 140 D CB 0.380 41.154 40.800 -0.042 0.000 0.984 140 D HN 0.055 nan 8.370 nan 0.000 0.505 141 Q N 0.068 119.655 119.800 -0.355 0.000 2.439 141 Q HA -0.180 4.163 4.340 0.005 0.000 0.325 141 Q C -0.420 175.374 176.000 -0.344 0.000 1.372 141 Q CA 0.530 55.846 55.803 -0.810 0.000 0.909 141 Q CB -1.289 27.093 28.738 -0.593 0.000 1.167 141 Q HN 0.350 nan 8.270 nan 0.000 0.418 142 A N -0.532 122.281 122.820 -0.010 0.000 2.527 142 A HA 0.889 5.212 4.320 0.005 0.000 0.293 142 A C -0.731 176.971 177.584 0.197 0.000 1.117 142 A CA -0.530 51.574 52.037 0.111 0.000 0.723 142 A CB 2.074 21.092 19.000 0.029 0.000 1.313 142 A HN 0.106 nan 8.150 nan 0.000 0.411 143 V N 1.023 120.987 119.914 0.084 0.000 2.823 143 V HA 0.542 4.664 4.120 0.005 0.000 0.312 143 V C -0.756 175.343 176.094 0.010 0.000 1.072 143 V CA -0.335 61.974 62.300 0.014 0.000 0.937 143 V CB 1.892 33.650 31.823 -0.109 0.000 1.013 143 V HN 0.734 nan 8.190 nan 0.000 0.430 144 I N 3.726 124.327 120.570 0.052 0.000 2.433 144 I HA 0.491 4.664 4.170 0.005 0.000 0.292 144 I C -0.619 175.557 176.117 0.098 0.000 1.001 144 I CA -0.410 60.936 61.300 0.077 0.000 1.119 144 I CB 1.975 40.036 38.000 0.102 0.000 1.289 144 I HN 0.902 nan 8.210 nan 0.000 0.438 145 N N 4.814 123.532 118.700 0.030 0.000 2.225 145 N HA 0.602 5.345 4.740 0.005 0.000 0.298 145 N C -0.784 174.731 175.510 0.009 0.000 1.076 145 N CA -1.084 51.941 53.050 -0.042 0.000 0.792 145 N CB 1.585 40.019 38.487 -0.089 0.000 1.498 145 N HN 0.587 nan 8.380 nan 0.000 0.474 146 R N 1.214 121.701 120.500 -0.021 0.000 2.795 146 R HA 0.246 4.589 4.340 0.005 0.000 0.320 146 R C -0.520 175.795 176.300 0.025 0.000 1.223 146 R CA -0.693 55.417 56.100 0.018 0.000 1.305 146 R CB -0.788 29.542 30.300 0.050 0.000 1.318 146 R HN 0.576 nan 8.270 nan 0.000 0.636 147 Y N 1.588 121.899 120.300 0.019 0.000 2.114 147 Y HA -0.187 4.366 4.550 0.005 0.000 0.282 147 Y C 1.903 177.827 175.900 0.039 0.000 1.165 147 Y CA 1.964 60.086 58.100 0.037 0.000 1.148 147 Y CB 0.167 38.672 38.460 0.076 0.000 0.972 147 Y HN 0.741 nan 8.280 nan 0.000 0.504 148 G N -0.913 107.989 108.800 0.170 0.000 2.204 148 G HA2 -0.309 3.653 3.960 0.005 0.000 0.244 148 G HA3 -0.309 3.653 3.960 0.005 0.000 0.244 148 G C 0.200 175.200 174.900 0.167 0.000 1.062 148 G CA -0.096 45.034 45.100 0.051 0.000 0.798 148 G HN 0.546 nan 8.290 nan 0.000 0.496 149 F N -1.039 118.968 119.950 0.095 0.000 3.040 149 F HA -0.252 4.277 4.527 0.005 0.000 0.298 149 F C 1.121 176.945 175.800 0.039 0.000 0.948 149 F CA 0.222 58.249 58.000 0.045 0.000 1.022 149 F CB -1.505 37.519 39.000 0.039 0.000 1.023 149 F HN 0.704 nan 8.300 nan 0.000 0.742 150 N N 1.529 120.356 118.700 0.211 0.000 2.447 150 N HA 0.209 4.952 4.740 0.005 0.000 0.263 150 N C -0.353 175.251 175.510 0.156 0.000 1.226 150 N CA 0.488 53.625 53.050 0.146 0.000 0.906 150 N CB 1.955 40.506 38.487 0.107 0.000 1.060 150 N HN 0.257 nan 8.380 nan 0.000 0.468 151 S N 0.959 116.750 115.700 0.152 0.000 2.543 151 S HA 0.218 4.691 4.470 0.005 0.000 0.271 151 S C 0.141 174.797 174.600 0.093 0.000 1.148 151 S CA -0.744 57.545 58.200 0.149 0.000 0.914 151 S CB 0.654 63.882 63.200 0.047 0.000 1.096 151 S HN 0.643 nan 8.310 nan 0.000 0.471 152 H N 2.550 121.550 119.070 -0.117 0.000 2.545 152 H HA 0.248 4.807 4.556 0.005 0.000 0.282 152 H C 1.355 176.640 175.328 -0.072 0.000 1.020 152 H CA 0.307 56.244 56.048 -0.185 0.000 1.243 152 H CB 0.182 29.788 29.762 -0.260 0.000 1.377 152 H HN 1.011 nan 8.280 nan 0.000 0.581 153 G N -0.151 108.698 108.800 0.081 0.000 2.699 153 G HA2 -0.234 3.729 3.960 0.005 0.000 0.686 153 G HA3 -0.234 3.729 3.960 0.005 0.000 0.686 153 G C 0.402 175.307 174.900 0.009 0.000 1.301 153 G CA -0.304 44.810 45.100 0.023 0.000 0.816 153 G HN 0.180 nan 8.290 nan 0.000 0.595 154 L N 0.485 121.694 121.223 -0.023 0.000 2.012 154 L HA -0.130 4.213 4.340 0.005 0.000 0.210 154 L C 3.185 180.022 176.870 -0.055 0.000 1.073 154 L CA 2.301 57.116 54.840 -0.042 0.000 0.748 154 L CB -0.668 41.359 42.059 -0.053 0.000 0.891 154 L HN 0.669 nan 8.230 nan 0.000 0.431 155 S N -0.613 115.061 115.700 -0.043 0.000 2.356 155 S HA -0.165 4.308 4.470 0.005 0.000 0.223 155 S C 2.006 176.595 174.600 -0.018 0.000 1.032 155 S CA 1.339 59.502 58.200 -0.061 0.000 1.005 155 S CB -0.261 62.950 63.200 0.017 0.000 0.867 155 S HN 0.163 nan 8.310 nan 0.000 0.449 156 V N 1.433 121.377 119.914 0.049 0.000 2.295 156 V HA -0.136 3.986 4.120 0.005 0.000 0.246 156 V C 2.304 178.441 176.094 0.072 0.000 1.049 156 V CA 1.469 63.822 62.300 0.089 0.000 1.024 156 V CB -0.690 31.166 31.823 0.055 0.000 0.648 156 V HN 0.336 nan 8.190 nan 0.000 0.447 157 V N -0.031 119.908 119.914 0.042 0.000 2.427 157 V HA -0.265 3.858 4.120 0.005 0.000 0.248 157 V C 2.477 178.557 176.094 -0.024 0.000 1.051 157 V CA 2.178 64.493 62.300 0.024 0.000 1.048 157 V CB -0.600 31.226 31.823 0.006 0.000 0.666 157 V HN 0.692 nan 8.190 nan 0.000 0.456 158 E N 0.118 120.262 120.200 -0.094 0.000 2.049 158 E HA -0.299 4.054 4.350 0.005 0.000 0.198 158 E C 2.102 178.604 176.600 -0.163 0.000 1.007 158 E CA 2.234 58.531 56.400 -0.172 0.000 0.809 158 E CB -0.214 29.307 29.700 -0.299 0.000 0.749 158 E HN 0.804 nan 8.360 nan 0.000 0.450 159 H N -0.607 118.463 119.070 -0.001 0.000 2.423 159 H HA 0.004 4.563 4.556 0.005 0.000 0.297 159 H C 2.352 177.683 175.328 0.004 0.000 1.075 159 H CA 1.359 57.406 56.048 -0.002 0.000 1.342 159 H CB 0.038 29.796 29.762 -0.007 0.000 1.395 159 H HN 0.057 nan 8.280 nan 0.000 0.530 160 R N 0.624 121.191 120.500 0.111 0.000 2.081 160 R HA -0.106 4.237 4.340 0.005 0.000 0.235 160 R C 1.871 178.200 176.300 0.049 0.000 1.131 160 R CA 1.184 57.328 56.100 0.073 0.000 0.960 160 R CB -0.114 30.225 30.300 0.066 0.000 0.856 160 R HN 0.300 nan 8.270 nan 0.000 0.436 161 L N -0.361 120.879 121.223 0.029 0.000 2.109 161 L HA -0.067 4.276 4.340 0.005 0.000 0.207 161 L C 2.552 179.439 176.870 0.029 0.000 1.086 161 L CA 1.001 55.854 54.840 0.021 0.000 0.760 161 L CB -0.338 41.721 42.059 0.001 0.000 0.910 161 L HN 0.175 nan 8.230 nan 0.000 0.437 162 R N 0.214 120.733 120.500 0.030 0.000 2.127 162 R HA -0.136 4.207 4.340 0.005 0.000 0.238 162 R C 2.327 178.657 176.300 0.049 0.000 1.134 162 R CA 1.274 57.399 56.100 0.041 0.000 0.975 162 R CB -0.385 29.947 30.300 0.054 0.000 0.865 162 R HN 0.332 nan 8.270 nan 0.000 0.447 163 A N 1.581 124.434 122.820 0.054 0.000 2.121 163 A HA -0.153 4.170 4.320 0.005 0.000 0.218 163 A C 1.603 179.210 177.584 0.038 0.000 1.154 163 A CA 1.173 53.237 52.037 0.045 0.000 0.679 163 A CB -0.206 18.821 19.000 0.045 0.000 0.795 163 A HN 0.417 nan 8.150 nan 0.000 0.458 164 R N -1.131 119.393 120.500 0.040 0.000 2.629 164 R HA 0.303 4.646 4.340 0.005 0.000 0.408 164 R C 1.196 177.518 176.300 0.037 0.000 1.057 164 R CA 0.300 56.423 56.100 0.039 0.000 1.119 164 R CB -0.528 29.799 30.300 0.046 0.000 1.403 164 R HN 0.437 nan 8.270 nan 0.000 0.576 165 Q N 1.043 120.865 119.800 0.037 0.000 2.096 165 Q HA -0.160 4.183 4.340 0.005 0.000 0.204 165 Q C 1.295 177.313 176.000 0.031 0.000 0.982 165 Q CA 1.680 57.506 55.803 0.039 0.000 0.850 165 Q CB 0.223 28.991 28.738 0.049 0.000 0.901 165 Q HN 0.354 nan 8.270 nan 0.000 0.422 166 Q N 0.328 120.144 119.800 0.027 0.000 2.187 166 Q HA -0.111 4.232 4.340 0.005 0.000 0.199 166 Q C 1.757 177.761 176.000 0.006 0.000 0.957 166 Q CA 1.187 57.000 55.803 0.017 0.000 0.857 166 Q CB -0.173 28.575 28.738 0.017 0.000 0.929 166 Q HN 0.376 nan 8.270 nan 0.000 0.453 167 K N 0.721 121.128 120.400 0.011 0.000 2.057 167 K HA -0.233 4.090 4.320 0.005 0.000 0.207 167 K C 2.033 178.627 176.600 -0.011 0.000 1.049 167 K CA 1.461 57.751 56.287 0.004 0.000 0.931 167 K CB 0.154 32.665 32.500 0.020 0.000 0.714 167 K HN -0.049 nan 8.250 nan 0.000 0.440 168 Q N 0.605 120.407 119.800 0.003 0.000 2.119 168 Q HA -0.050 4.293 4.340 0.005 0.000 0.201 168 Q C 1.744 177.719 176.000 -0.042 0.000 0.972 168 Q CA 1.874 57.671 55.803 -0.010 0.000 0.847 168 Q CB -0.361 28.391 28.738 0.023 0.000 0.903 168 Q HN 0.413 nan 8.270 nan 0.000 0.433 169 A N 0.554 123.358 122.820 -0.025 0.000 1.940 169 A HA -0.223 4.100 4.320 0.005 0.000 0.219 169 A C 1.956 179.513 177.584 -0.046 0.000 1.176 169 A CA 1.768 53.785 52.037 -0.033 0.000 0.631 169 A CB -0.427 18.562 19.000 -0.020 0.000 0.814 169 A HN 0.397 nan 8.150 nan 0.000 0.446 170 K N -0.545 119.828 120.400 -0.046 0.000 2.062 170 K HA 0.040 4.363 4.320 0.005 0.000 0.205 170 K C 1.892 178.441 176.600 -0.087 0.000 1.051 170 K CA 1.121 57.377 56.287 -0.053 0.000 0.941 170 K CB -0.359 32.116 32.500 -0.040 0.000 0.719 170 K HN 0.449 nan 8.250 nan 0.000 0.440 171 L N 0.805 121.953 121.223 -0.126 0.000 2.012 171 L HA -0.215 4.128 4.340 0.005 0.000 0.210 171 L C 2.488 179.228 176.870 -0.216 0.000 1.073 171 L CA 1.461 56.167 54.840 -0.223 0.000 0.748 171 L CB -0.833 41.005 42.059 -0.369 0.000 0.891 171 L HN 0.218 nan 8.230 nan 0.000 0.431 172 T N -1.088 113.361 114.554 -0.175 0.000 2.684 172 T HA -0.257 4.096 4.350 0.005 0.000 0.267 172 T C 1.772 176.411 174.700 -0.101 0.000 1.036 172 T CA 1.724 63.726 62.100 -0.163 0.000 1.148 172 T CB -0.218 68.569 68.868 -0.136 0.000 0.863 172 T HN 0.251 nan 8.240 nan 0.000 0.436 173 E N 1.377 121.538 120.200 -0.065 0.000 2.160 173 E HA -0.145 4.208 4.350 0.005 0.000 0.195 173 E C 1.427 177.999 176.600 -0.047 0.000 0.991 173 E CA 1.279 57.656 56.400 -0.039 0.000 0.810 173 E CB -0.421 29.259 29.700 -0.033 0.000 0.742 173 E HN 0.451 nan 8.360 nan 0.000 0.466 174 D N -1.623 118.734 120.400 -0.071 0.000 2.349 174 D HA 0.168 4.811 4.640 0.005 0.000 0.224 174 D C 0.574 176.836 176.300 -0.063 0.000 1.029 174 D CA 0.987 54.948 54.000 -0.064 0.000 0.879 174 D CB 0.278 41.029 40.800 -0.080 0.000 0.906 174 D HN 0.334 nan 8.370 nan 0.000 0.528 175 G N 0.326 109.074 108.800 -0.087 0.000 2.131 175 G HA2 -0.219 3.744 3.960 0.005 0.000 0.201 175 G HA3 -0.219 3.744 3.960 0.005 0.000 0.201 175 G C 0.071 174.908 174.900 -0.105 0.000 1.000 175 G CA -0.383 44.667 45.100 -0.082 0.000 0.680 175 G HN 0.296 nan 8.290 nan 0.000 0.514 176 L N 0.759 121.873 121.223 -0.181 0.000 2.495 176 L HA 0.335 4.678 4.340 0.005 0.000 0.248 176 L C -2.342 174.421 176.870 -0.178 0.000 1.229 176 L CA -1.977 52.755 54.840 -0.179 0.000 0.942 176 L CB 1.663 43.438 42.059 -0.474 0.000 1.242 176 L HN -0.093 nan 8.230 nan 0.000 0.484 177 P HA 0.174 nan 4.420 nan 0.000 0.274 177 P C -0.914 176.458 177.300 0.121 0.000 1.246 177 P CA -0.385 62.586 63.100 -0.215 0.000 0.795 177 P CB 0.987 32.312 31.700 -0.625 0.000 1.006 178 L N 1.019 122.244 121.223 0.004 0.000 2.356 178 L HA 0.759 5.102 4.340 0.005 0.000 0.277 178 L C -0.183 176.525 176.870 -0.269 0.000 0.996 178 L CA -0.162 54.681 54.840 0.006 0.000 0.822 178 L CB 1.166 43.235 42.059 0.017 0.000 1.256 178 L HN 0.456 nan 8.230 nan 0.000 0.413 179 G N 3.816 112.339 108.800 -0.461 0.000 2.417 179 G HA2 0.638 4.601 3.960 0.005 0.000 0.334 179 G HA3 0.638 4.601 3.960 0.005 0.000 0.334 179 G C -1.630 172.975 174.900 -0.493 0.000 1.150 179 G CA -0.550 43.869 45.100 -1.135 0.000 0.923 179 G HN 0.506 nan 8.290 nan 0.000 0.485 180 V N 2.252 121.936 119.914 -0.385 0.000 2.483 180 V HA 0.349 4.472 4.120 0.005 0.000 0.297 180 V C -0.542 175.505 176.094 -0.079 0.000 1.027 180 V CA -1.254 60.944 62.300 -0.171 0.000 0.855 180 V CB 1.661 33.414 31.823 -0.116 0.000 0.995 180 V HN 0.748 nan 8.190 nan 0.000 0.424 181 N N 5.174 123.845 118.700 -0.049 0.000 2.422 181 N HA 0.476 5.219 4.740 0.005 0.000 0.266 181 N C -1.115 174.378 175.510 -0.028 0.000 1.007 181 N CA -0.325 52.729 53.050 0.006 0.000 0.941 181 N CB 1.361 39.861 38.487 0.022 0.000 1.115 181 N HN 0.624 nan 8.380 nan 0.000 0.492 182 L N 2.397 123.637 121.223 0.029 0.000 2.295 182 L HA 0.580 4.923 4.340 0.005 0.000 0.285 182 L C 1.194 178.094 176.870 0.050 0.000 1.035 182 L CA -0.782 54.078 54.840 0.032 0.000 0.806 182 L CB 1.677 43.826 42.059 0.149 0.000 1.214 182 L HN 0.497 nan 8.230 nan 0.000 0.426 183 G N 2.392 111.051 108.800 -0.235 0.000 2.938 183 G HA2 0.750 4.713 3.960 0.005 0.000 0.258 183 G HA3 0.750 4.713 3.960 0.005 0.000 0.258 183 G C -1.293 173.358 174.900 -0.414 0.000 1.356 183 G CA -0.570 44.265 45.100 -0.442 0.000 1.052 183 G HN 0.620 nan 8.290 nan 0.000 0.550 184 K N -0.953 119.291 120.400 -0.260 0.000 2.477 184 K HA 0.456 4.779 4.320 0.005 0.000 0.255 184 K C -0.970 175.638 176.600 0.014 0.000 0.952 184 K CA -0.915 55.234 56.287 -0.230 0.000 0.826 184 K CB 1.882 34.170 32.500 -0.353 0.000 1.331 184 K HN 0.378 nan 8.250 nan 0.000 0.437 185 N N 1.093 119.779 118.700 -0.023 0.000 2.453 185 N HA -0.010 4.733 4.740 0.005 0.000 0.253 185 N C 0.569 176.120 175.510 0.068 0.000 1.252 185 N CA -0.287 52.786 53.050 0.039 0.000 0.917 185 N CB 0.921 39.410 38.487 0.004 0.000 1.117 185 N HN 0.683 nan 8.380 nan 0.000 0.442 186 K N 0.277 120.727 120.400 0.084 0.000 2.063 186 K HA -0.164 4.158 4.320 0.005 0.000 0.208 186 K C 1.152 177.776 176.600 0.040 0.000 1.048 186 K CA 1.647 57.974 56.287 0.066 0.000 0.928 186 K CB -0.107 32.429 32.500 0.059 0.000 0.713 186 K HN 0.777 nan 8.250 nan 0.000 0.442 187 T N -1.666 112.906 114.554 0.030 0.000 3.107 187 T HA 0.086 4.439 4.350 0.005 0.000 0.249 187 T C 0.689 175.397 174.700 0.014 0.000 1.096 187 T CA -0.242 61.870 62.100 0.020 0.000 1.012 187 T CB 0.223 69.101 68.868 0.017 0.000 0.977 187 T HN 0.069 nan 8.240 nan 0.000 0.527 188 S N 0.614 116.320 115.700 0.010 0.000 2.563 188 S HA 0.121 4.594 4.470 0.005 0.000 0.294 188 S C 1.147 175.751 174.600 0.006 0.000 1.279 188 S CA -0.531 57.668 58.200 -0.002 0.000 1.069 188 S CB 0.442 63.629 63.200 -0.023 0.000 0.828 188 S HN 0.268 nan 8.310 nan 0.000 0.497 189 V N 3.337 123.254 119.914 0.005 0.000 3.506 189 V HA 0.216 4.339 4.120 0.005 0.000 0.263 189 V C 0.442 176.545 176.094 0.015 0.000 1.203 189 V CA 0.612 62.919 62.300 0.011 0.000 1.133 189 V CB -0.172 31.656 31.823 0.009 0.000 0.802 189 V HN 0.854 nan 8.190 nan 0.000 0.459 190 D N -0.462 119.945 120.400 0.011 0.000 2.323 190 D HA 0.480 5.123 4.640 0.005 0.000 0.242 190 D C 0.754 177.066 176.300 0.020 0.000 1.347 190 D CA 0.324 54.337 54.000 0.022 0.000 0.988 190 D CB 1.621 42.432 40.800 0.019 0.000 1.314 190 D HN 0.020 nan 8.370 nan 0.000 0.564 191 A N 3.134 125.983 122.820 0.047 0.000 1.908 191 A HA 0.007 4.330 4.320 0.005 0.000 0.218 191 A C 2.135 179.797 177.584 0.131 0.000 1.181 191 A CA 1.959 54.032 52.037 0.061 0.000 0.627 191 A CB -0.496 18.604 19.000 0.166 0.000 0.818 191 A HN 0.612 nan 8.150 nan 0.000 0.445 192 A N -0.456 122.467 122.820 0.172 0.000 1.933 192 A HA -0.166 4.156 4.320 0.005 0.000 0.218 192 A C 1.978 179.645 177.584 0.138 0.000 1.175 192 A CA 2.196 54.354 52.037 0.202 0.000 0.628 192 A CB -0.439 18.634 19.000 0.121 0.000 0.814 192 A HN 0.530 nan 8.150 nan 0.000 0.444 193 E N 0.452 120.691 120.200 0.064 0.000 2.106 193 E HA -0.141 4.212 4.350 0.005 0.000 0.192 193 E C 1.354 177.950 176.600 -0.006 0.000 0.984 193 E CA 1.459 57.878 56.400 0.030 0.000 0.806 193 E CB -0.321 29.387 29.700 0.014 0.000 0.750 193 E HN 0.531 nan 8.360 nan 0.000 0.458 194 D N -0.709 119.648 120.400 -0.072 0.000 2.092 194 D HA -0.188 4.455 4.640 0.005 0.000 0.193 194 D C 1.707 177.905 176.300 -0.171 0.000 0.994 194 D CA 1.374 55.270 54.000 -0.175 0.000 0.828 194 D CB -0.440 40.166 40.800 -0.323 0.000 0.963 194 D HN 0.360 nan 8.370 nan 0.000 0.450 195 Y N 0.750 121.055 120.300 0.009 0.000 2.224 195 Y HA -0.119 4.434 4.550 0.005 0.000 0.289 195 Y C 2.461 178.363 175.900 0.003 0.000 1.146 195 Y CA 0.880 58.983 58.100 0.005 0.000 1.182 195 Y CB -0.274 38.197 38.460 0.018 0.000 0.983 195 Y HN -0.063 nan 8.280 nan 0.000 0.524 196 A N 0.386 123.295 122.820 0.148 0.000 1.933 196 A HA -0.230 4.093 4.320 0.005 0.000 0.218 196 A C 1.984 179.596 177.584 0.046 0.000 1.175 196 A CA 1.903 53.992 52.037 0.086 0.000 0.628 196 A CB -0.579 18.460 19.000 0.065 0.000 0.814 196 A HN 0.526 nan 8.150 nan 0.000 0.444 197 E N -0.702 119.510 120.200 0.021 0.000 2.077 197 E HA -0.109 4.244 4.350 0.005 0.000 0.193 197 E C 2.155 178.753 176.600 -0.004 0.000 0.989 197 E CA 0.749 57.148 56.400 -0.002 0.000 0.800 197 E CB -0.389 29.297 29.700 -0.023 0.000 0.746 197 E HN 0.612 nan 8.360 nan 0.000 0.452 198 G N 0.992 109.794 108.800 0.004 0.000 2.440 198 G HA2 -0.249 3.714 3.960 0.005 0.000 0.218 198 G HA3 -0.249 3.714 3.960 0.005 0.000 0.218 198 G C 1.746 176.659 174.900 0.022 0.000 1.154 198 G CA 0.823 45.927 45.100 0.007 0.000 0.767 198 G HN 0.123 nan 8.290 nan 0.000 0.552 199 V N 0.603 120.544 119.914 0.045 0.000 2.343 199 V HA -0.167 3.956 4.120 0.005 0.000 0.247 199 V C 2.913 179.020 176.094 0.022 0.000 1.051 199 V CA 1.997 64.323 62.300 0.042 0.000 1.036 199 V CB -0.466 31.389 31.823 0.053 0.000 0.654 199 V HN 0.316 nan 8.190 nan 0.000 0.451 200 R N -0.578 119.930 120.500 0.013 0.000 2.092 200 R HA -0.076 4.267 4.340 0.005 0.000 0.231 200 R C 2.158 178.447 176.300 -0.019 0.000 1.119 200 R CA 1.304 57.403 56.100 -0.001 0.000 0.970 200 R CB -0.315 29.983 30.300 -0.003 0.000 0.864 200 R HN 0.425 nan 8.270 nan 0.000 0.440 201 V N 0.570 120.468 119.914 -0.025 0.000 2.426 201 V HA -0.070 4.053 4.120 0.005 0.000 0.242 201 V C 1.962 178.026 176.094 -0.049 0.000 1.036 201 V CA 1.277 63.548 62.300 -0.048 0.000 1.044 201 V CB -0.075 31.713 31.823 -0.057 0.000 0.688 201 V HN 0.240 nan 8.190 nan 0.000 0.462 202 L N -0.073 121.130 121.223 -0.033 0.000 2.556 202 L HA 0.267 4.610 4.340 0.005 0.000 0.226 202 L C 2.455 179.320 176.870 -0.008 0.000 1.089 202 L CA 0.813 55.635 54.840 -0.030 0.000 0.864 202 L CB -0.610 41.427 42.059 -0.037 0.000 1.067 202 L HN 0.431 nan 8.230 nan 0.000 0.477 203 G N 1.877 110.682 108.800 0.007 0.000 2.440 203 G HA2 -0.198 3.765 3.960 0.005 0.000 0.218 203 G HA3 -0.198 3.765 3.960 0.005 0.000 0.218 203 G C -0.829 174.105 174.900 0.056 0.000 1.154 203 G CA 0.692 45.811 45.100 0.032 0.000 0.767 203 G HN 0.296 nan 8.290 nan 0.000 0.552 204 P HA 0.045 nan 4.420 nan 0.000 0.228 204 P C 1.361 178.767 177.300 0.176 0.000 1.151 204 P CA 0.729 63.895 63.100 0.110 0.000 0.770 204 P CB 0.007 31.671 31.700 -0.059 0.000 0.786 205 L N -2.916 118.352 121.223 0.075 0.000 2.693 205 L HA 0.336 4.678 4.340 0.005 0.000 0.235 205 L C 0.897 177.779 176.870 0.020 0.000 1.127 205 L CA -0.350 54.523 54.840 0.055 0.000 0.914 205 L CB 0.110 42.177 42.059 0.013 0.000 1.193 205 L HN -0.165 nan 8.230 nan 0.000 0.502 206 A N -0.880 121.947 122.820 0.011 0.000 2.355 206 A HA 0.401 4.724 4.320 0.005 0.000 0.324 206 A C 0.035 177.606 177.584 -0.021 0.000 1.117 206 A CA -0.536 51.475 52.037 -0.043 0.000 0.785 206 A CB 0.968 19.923 19.000 -0.076 0.000 1.254 206 A HN 0.011 nan 8.150 nan 0.000 0.453 207 D N -0.456 119.892 120.400 -0.086 0.000 2.162 207 D HA 0.072 4.715 4.640 0.005 0.000 0.203 207 D C -0.109 176.280 176.300 0.147 0.000 0.967 207 D CA 2.017 55.979 54.000 -0.064 0.000 0.840 207 D CB 0.063 40.618 40.800 -0.410 0.000 0.972 207 D HN 0.653 nan 8.370 nan 0.000 0.482 208 Y N -1.282 119.041 120.300 0.038 0.000 2.562 208 Y HA 0.603 5.156 4.550 0.004 0.000 0.345 208 Y C -1.374 174.565 175.900 0.065 0.000 1.045 208 Y CA -1.310 56.836 58.100 0.076 0.000 1.028 208 Y CB 0.979 39.499 38.460 0.100 0.000 1.297 208 Y HN -0.347 nan 8.280 nan 0.000 0.463 209 L N 3.270 124.635 121.223 0.236 0.000 2.334 209 L HA 0.780 5.123 4.340 0.005 0.000 0.273 209 L C -1.021 175.989 176.870 0.233 0.000 1.013 209 L CA -1.466 53.459 54.840 0.141 0.000 0.816 209 L CB 2.124 44.240 42.059 0.094 0.000 1.278 209 L HN 0.611 nan 8.230 nan 0.000 0.431 210 V N 2.957 122.974 119.914 0.172 0.000 2.444 210 V HA 0.282 4.404 4.120 0.005 0.000 0.294 210 V C -0.093 176.051 176.094 0.083 0.000 1.022 210 V CA -0.708 61.688 62.300 0.160 0.000 0.850 210 V CB 1.982 33.926 31.823 0.202 0.000 0.992 210 V HN 0.384 nan 8.190 nan 0.000 0.426 211 V N 4.538 124.462 119.914 0.016 0.000 2.372 211 V HA 0.221 4.344 4.120 0.005 0.000 0.261 211 V C 0.453 176.509 176.094 -0.063 0.000 1.055 211 V CA -0.294 61.938 62.300 -0.112 0.000 0.930 211 V CB 0.892 32.554 31.823 -0.268 0.000 1.031 211 V HN 0.862 nan 8.190 nan 0.000 0.479 212 N N 4.712 123.449 118.700 0.061 0.000 2.415 212 N HA 0.150 4.893 4.740 0.005 0.000 0.246 212 N C -0.103 175.523 175.510 0.193 0.000 1.078 212 N CA 0.108 53.253 53.050 0.158 0.000 0.942 212 N CB 1.593 40.230 38.487 0.251 0.000 1.140 212 N HN 0.357 nan 8.380 nan 0.000 0.501 213 V N 2.615 122.590 119.914 0.102 0.000 3.070 213 V HA 0.157 4.280 4.120 0.005 0.000 0.345 213 V C 0.711 176.864 176.094 0.098 0.000 1.403 213 V CA 0.483 62.836 62.300 0.089 0.000 1.155 213 V CB -0.412 31.402 31.823 -0.016 0.000 1.140 213 V HN 0.792 nan 8.190 nan 0.000 0.505 214 S N -2.065 113.706 115.700 0.118 0.000 2.893 214 S HA 0.207 4.680 4.470 0.005 0.000 0.258 214 S C 0.618 175.263 174.600 0.075 0.000 1.034 214 S CA 0.194 58.444 58.200 0.083 0.000 1.167 214 S CB 0.424 63.667 63.200 0.072 0.000 1.137 214 S HN 0.352 nan 8.310 nan 0.000 0.650 215 S N 3.948 119.700 115.700 0.087 0.000 2.516 215 S HA 0.275 4.748 4.470 0.005 0.000 0.282 215 S C -1.260 173.303 174.600 -0.062 0.000 1.286 215 S CA -0.981 57.213 58.200 -0.009 0.000 1.066 215 S CB 0.781 63.864 63.200 -0.196 0.000 0.884 215 S HN 0.286 nan 8.310 nan 0.000 0.491 216 P HA 0.062 nan 4.420 nan 0.000 0.237 216 P C -0.024 177.233 177.300 -0.071 0.000 1.178 216 P CA 0.548 63.623 63.100 -0.042 0.000 0.766 216 P CB 0.053 31.742 31.700 -0.018 0.000 0.876 217 N N -0.928 117.689 118.700 -0.139 0.000 2.200 217 N HA 0.084 4.827 4.740 0.005 0.000 0.224 217 N C -0.228 175.164 175.510 -0.197 0.000 1.179 217 N CA 0.276 53.241 53.050 -0.142 0.000 0.877 217 N CB 0.844 39.257 38.487 -0.123 0.000 1.072 217 N HN 0.003 nan 8.380 nan 0.000 0.519 218 T N 0.580 115.001 114.554 -0.222 0.000 2.841 218 T HA 0.499 4.852 4.350 0.005 0.000 0.285 218 T C -0.149 174.512 174.700 -0.064 0.000 0.991 218 T CA -0.608 61.395 62.100 -0.161 0.000 0.966 218 T CB 2.217 70.950 68.868 -0.225 0.000 0.962 218 T HN 0.136 nan 8.240 nan 0.000 0.438 219 A N 1.978 124.780 122.820 -0.029 0.000 2.545 219 A HA 0.510 4.833 4.320 0.005 0.000 0.253 219 A C 1.603 179.193 177.584 0.010 0.000 1.074 219 A CA 0.650 52.682 52.037 -0.007 0.000 0.760 219 A CB -0.918 18.082 19.000 0.000 0.000 1.005 219 A HN 1.669 nan 8.150 nan 0.000 0.506 220 G N 1.406 110.215 108.800 0.014 0.000 2.225 220 G HA2 -0.278 3.685 3.960 0.005 0.000 0.254 220 G HA3 -0.278 3.685 3.960 0.005 0.000 0.254 220 G C 0.897 175.825 174.900 0.047 0.000 0.988 220 G CA 0.723 45.841 45.100 0.029 0.000 0.625 220 G HN 1.322 nan 8.290 nan 0.000 0.527 221 L N 0.664 121.917 121.223 0.050 0.000 2.046 221 L HA 0.162 4.505 4.340 0.005 0.000 0.208 221 L C 2.804 179.725 176.870 0.085 0.000 1.077 221 L CA 2.828 57.724 54.840 0.093 0.000 0.747 221 L CB -0.365 41.751 42.059 0.094 0.000 0.896 221 L HN 0.381 nan 8.230 nan 0.000 0.432 222 R N -0.943 119.588 120.500 0.052 0.000 2.189 222 R HA -0.070 4.273 4.340 0.005 0.000 0.223 222 R C 2.225 178.549 176.300 0.040 0.000 1.092 222 R CA 1.125 57.251 56.100 0.044 0.000 0.989 222 R CB -0.383 29.934 30.300 0.027 0.000 0.876 222 R HN 0.603 nan 8.270 nan 0.000 0.457 223 S N 0.386 116.110 115.700 0.039 0.000 2.561 223 S HA 0.026 4.499 4.470 0.005 0.000 0.225 223 S C 1.706 176.329 174.600 0.039 0.000 0.977 223 S CA 0.343 58.563 58.200 0.034 0.000 0.926 223 S CB -0.154 63.063 63.200 0.030 0.000 0.769 223 S HN 0.243 nan 8.310 nan 0.000 0.533 224 L N 0.598 121.853 121.223 0.053 0.000 2.633 224 L HA 0.011 4.354 4.340 0.005 0.000 0.235 224 L C 2.415 179.302 176.870 0.028 0.000 1.163 224 L CA 0.720 55.592 54.840 0.053 0.000 0.859 224 L CB -0.509 41.601 42.059 0.085 0.000 0.973 224 L HN 0.453 nan 8.230 nan 0.000 0.451 225 Q N -0.309 119.506 119.800 0.026 0.000 2.424 225 Q HA 0.097 4.440 4.340 0.005 0.000 0.204 225 Q C 1.286 177.294 176.000 0.013 0.000 0.933 225 Q CA 0.092 55.904 55.803 0.016 0.000 0.929 225 Q CB 0.265 29.015 28.738 0.019 0.000 1.037 225 Q HN 0.488 nan 8.270 nan 0.000 0.511 226 G N 0.824 109.634 108.800 0.016 0.000 2.606 226 G HA2 -0.025 3.938 3.960 0.005 0.000 0.252 226 G HA3 -0.025 3.938 3.960 0.005 0.000 0.252 226 G C 0.289 175.195 174.900 0.010 0.000 1.206 226 G CA -0.319 44.789 45.100 0.013 0.000 0.861 226 G HN 0.074 nan 8.290 nan 0.000 0.561 227 K N 0.455 120.860 120.400 0.008 0.000 1.973 227 K HA -0.021 4.302 4.320 0.005 0.000 0.210 227 K C 2.787 179.391 176.600 0.007 0.000 1.045 227 K CA 1.560 57.851 56.287 0.006 0.000 0.937 227 K CB -0.379 32.123 32.500 0.005 0.000 0.721 227 K HN 0.452 nan 8.250 nan 0.000 0.438 228 A N 1.451 124.276 122.820 0.009 0.000 1.940 228 A HA -0.223 4.100 4.320 0.005 0.000 0.219 228 A C 1.901 179.492 177.584 0.012 0.000 1.176 228 A CA 2.075 54.118 52.037 0.010 0.000 0.631 228 A CB -0.647 18.359 19.000 0.010 0.000 0.814 228 A HN 0.726 nan 8.150 nan 0.000 0.446 229 E N -0.815 119.394 120.200 0.016 0.000 2.447 229 E HA 0.030 4.383 4.350 0.005 0.000 0.195 229 E C 1.692 178.303 176.600 0.019 0.000 1.028 229 E CA 0.491 56.904 56.400 0.021 0.000 0.876 229 E CB -0.211 29.506 29.700 0.028 0.000 0.885 229 E HN 0.389 nan 8.360 nan 0.000 0.500 230 L N 1.689 122.918 121.223 0.010 0.000 2.109 230 L HA 0.002 4.344 4.340 0.005 0.000 0.207 230 L C 2.581 179.448 176.870 -0.005 0.000 1.086 230 L CA 1.602 56.441 54.840 -0.001 0.000 0.760 230 L CB -0.417 41.640 42.059 -0.004 0.000 0.910 230 L HN 0.059 nan 8.230 nan 0.000 0.437 231 R N -0.456 120.044 120.500 0.001 0.000 2.075 231 R HA -0.193 4.150 4.340 0.005 0.000 0.232 231 R C 2.553 178.856 176.300 0.005 0.000 1.126 231 R CA 1.586 57.686 56.100 0.000 0.000 0.963 231 R CB -0.264 30.038 30.300 0.002 0.000 0.858 231 R HN 0.403 nan 8.270 nan 0.000 0.435 232 R N 0.493 121.000 120.500 0.011 0.000 2.073 232 R HA -0.160 4.183 4.340 0.005 0.000 0.234 232 R C 2.358 178.670 176.300 0.021 0.000 1.134 232 R CA 1.641 57.751 56.100 0.017 0.000 0.952 232 R CB -0.491 29.822 30.300 0.022 0.000 0.850 232 R HN 0.278 nan 8.270 nan 0.000 0.433 233 L N 1.106 122.341 121.223 0.021 0.000 1.989 233 L HA -0.139 4.204 4.340 0.005 0.000 0.211 233 L C 2.042 178.913 176.870 0.000 0.000 1.071 233 L CA 1.784 56.638 54.840 0.023 0.000 0.749 233 L CB -0.392 41.672 42.059 0.008 0.000 0.890 233 L HN 0.282 nan 8.230 nan 0.000 0.431 234 L N -1.404 119.809 121.223 -0.017 0.000 2.240 234 L HA -0.116 4.227 4.340 0.005 0.000 0.211 234 L C 2.314 179.181 176.870 -0.004 0.000 1.106 234 L CA 1.151 55.976 54.840 -0.024 0.000 0.793 234 L CB -0.922 41.119 42.059 -0.029 0.000 0.927 234 L HN 0.281 nan 8.230 nan 0.000 0.446 235 T N -0.209 114.346 114.554 0.003 0.000 2.684 235 T HA -0.259 4.094 4.350 0.005 0.000 0.267 235 T C 1.943 176.652 174.700 0.015 0.000 1.036 235 T CA 1.642 63.748 62.100 0.009 0.000 1.148 235 T CB -0.070 68.804 68.868 0.010 0.000 0.863 235 T HN 0.251 nan 8.240 nan 0.000 0.436 236 K N 0.619 121.032 120.400 0.022 0.000 2.057 236 K HA -0.060 4.263 4.320 0.005 0.000 0.206 236 K C 2.228 178.850 176.600 0.036 0.000 1.050 236 K CA 0.915 57.221 56.287 0.031 0.000 0.935 236 K CB -0.280 32.246 32.500 0.043 0.000 0.715 236 K HN 0.118 nan 8.250 nan 0.000 0.439 237 V N 1.881 121.815 119.914 0.034 0.000 2.255 237 V HA -0.280 3.843 4.120 0.005 0.000 0.247 237 V C 2.332 178.443 176.094 0.029 0.000 1.051 237 V CA 1.776 64.098 62.300 0.036 0.000 1.018 237 V CB -0.390 31.439 31.823 0.010 0.000 0.641 237 V HN 0.346 nan 8.190 nan 0.000 0.445 238 L N -0.504 120.731 121.223 0.020 0.000 2.131 238 L HA -0.228 4.115 4.340 0.005 0.000 0.210 238 L C 2.621 179.504 176.870 0.022 0.000 1.092 238 L CA 1.715 56.567 54.840 0.020 0.000 0.759 238 L CB -0.528 41.538 42.059 0.013 0.000 0.903 238 L HN 0.437 nan 8.230 nan 0.000 0.435 239 Q N -0.095 119.718 119.800 0.022 0.000 2.079 239 Q HA -0.195 4.147 4.340 0.005 0.000 0.200 239 Q C 2.061 178.076 176.000 0.024 0.000 0.974 239 Q CA 1.151 56.966 55.803 0.021 0.000 0.840 239 Q CB 0.206 28.955 28.738 0.019 0.000 0.898 239 Q HN 0.412 nan 8.270 nan 0.000 0.430 240 E N 0.441 120.658 120.200 0.028 0.000 2.077 240 E HA -0.197 4.156 4.350 0.005 0.000 0.193 240 E C 1.997 178.616 176.600 0.031 0.000 0.989 240 E CA 0.676 57.094 56.400 0.030 0.000 0.800 240 E CB -0.238 29.483 29.700 0.036 0.000 0.746 240 E HN 0.250 nan 8.360 nan 0.000 0.452 241 R N 1.297 121.819 120.500 0.035 0.000 2.081 241 R HA -0.134 4.209 4.340 0.005 0.000 0.235 241 R C 1.272 177.594 176.300 0.038 0.000 1.131 241 R CA 1.351 57.475 56.100 0.040 0.000 0.960 241 R CB -0.262 30.065 30.300 0.044 0.000 0.856 241 R HN 0.065 nan 8.270 nan 0.000 0.436 242 D N -0.761 119.658 120.400 0.031 0.000 2.264 242 D HA -0.060 4.583 4.640 0.005 0.000 0.208 242 D C 1.470 177.786 176.300 0.026 0.000 0.966 242 D CA 1.222 55.238 54.000 0.027 0.000 0.864 242 D CB -0.322 40.490 40.800 0.021 0.000 0.933 242 D HN 0.468 nan 8.370 nan 0.000 0.499 243 G N -0.112 108.703 108.800 0.025 0.000 2.920 243 G HA2 0.068 4.031 3.960 0.005 0.000 0.208 243 G HA3 0.068 4.031 3.960 0.005 0.000 0.208 243 G C 0.700 175.615 174.900 0.025 0.000 1.159 243 G CA -0.150 44.963 45.100 0.022 0.000 0.784 243 G HN 0.180 nan 8.290 nan 0.000 0.535 244 L N 0.486 121.730 121.223 0.034 0.000 2.395 244 L HA 0.372 4.715 4.340 0.005 0.000 0.269 244 L C 0.713 177.618 176.870 0.059 0.000 1.133 244 L CA -0.928 53.939 54.840 0.045 0.000 0.812 244 L CB 0.969 43.065 42.059 0.061 0.000 1.125 244 L HN 0.041 nan 8.230 nan 0.000 0.452 245 R N 0.991 121.535 120.500 0.074 0.000 2.679 245 R HA -0.001 4.341 4.340 0.005 0.000 0.268 245 R C 1.263 177.625 176.300 0.102 0.000 1.044 245 R CA -0.026 56.128 56.100 0.090 0.000 1.105 245 R CB 0.426 30.795 30.300 0.115 0.000 0.989 245 R HN 0.505 nan 8.270 nan 0.000 0.447 246 R N 1.852 122.389 120.500 0.062 0.000 2.113 246 R HA -0.191 4.152 4.340 0.005 0.000 0.244 246 R C 1.676 177.985 176.300 0.014 0.000 1.142 246 R CA 2.364 58.484 56.100 0.034 0.000 0.953 246 R CB -0.281 30.029 30.300 0.017 0.000 0.860 246 R HN 0.642 nan 8.270 nan 0.000 0.438 247 V N -2.505 117.403 119.914 -0.010 0.000 3.141 247 V HA -0.032 4.091 4.120 0.005 0.000 0.265 247 V C 0.933 176.873 176.094 -0.258 0.000 1.126 247 V CA 1.349 63.573 62.300 -0.128 0.000 1.141 247 V CB -0.448 31.267 31.823 -0.181 0.000 0.743 247 V HN 0.345 nan 8.190 nan 0.000 0.492 248 H N 0.796 119.881 119.070 0.024 0.000 2.469 248 H HA 0.435 4.994 4.556 0.005 0.000 0.286 248 H C 0.236 175.583 175.328 0.032 0.000 1.106 248 H CA -0.243 55.821 56.048 0.026 0.000 1.055 248 H CB 0.478 30.249 29.762 0.016 0.000 1.618 248 H HN 0.416 nan 8.280 nan 0.000 0.559 249 R N 3.058 123.618 120.500 0.100 0.000 2.233 249 R HA 0.213 4.556 4.340 0.005 0.000 0.334 249 R C -2.541 173.813 176.300 0.090 0.000 1.037 249 R CA -1.523 54.628 56.100 0.086 0.000 0.920 249 R CB 0.882 31.218 30.300 0.060 0.000 1.137 249 R HN 0.085 nan 8.270 nan 0.000 0.492 250 P HA 0.137 nan 4.420 nan 0.000 0.277 250 P C -0.780 176.601 177.300 0.135 0.000 1.240 250 P CA -0.402 62.778 63.100 0.133 0.000 0.798 250 P CB 1.142 32.909 31.700 0.113 0.000 0.979 251 A N 1.910 124.840 122.820 0.184 0.000 2.425 251 A HA 0.354 4.677 4.320 0.005 0.000 0.242 251 A C -0.072 177.606 177.584 0.156 0.000 1.077 251 A CA -0.204 51.926 52.037 0.155 0.000 0.781 251 A CB -0.068 19.037 19.000 0.176 0.000 1.020 251 A HN 0.376 nan 8.150 nan 0.000 0.494 252 V N 3.052 123.027 119.914 0.101 0.000 2.409 252 V HA 0.437 4.560 4.120 0.005 0.000 0.291 252 V C -0.588 175.542 176.094 0.060 0.000 1.020 252 V CA -0.263 62.091 62.300 0.090 0.000 0.848 252 V CB 1.009 32.864 31.823 0.055 0.000 0.990 252 V HN 0.721 nan 8.190 nan 0.000 0.430 253 L N 5.070 126.339 121.223 0.077 0.000 2.319 253 L HA 0.710 5.052 4.340 0.005 0.000 0.267 253 L C -0.249 176.638 176.870 0.028 0.000 1.011 253 L CA -0.535 54.324 54.840 0.032 0.000 0.818 253 L CB 2.129 44.191 42.059 0.006 0.000 1.316 253 L HN 0.353 nan 8.230 nan 0.000 0.432 254 V N 1.255 121.172 119.914 0.006 0.000 2.459 254 V HA 0.467 4.590 4.120 0.005 0.000 0.295 254 V C -0.230 175.875 176.094 0.018 0.000 1.029 254 V CA -0.876 61.422 62.300 -0.002 0.000 0.874 254 V CB 1.664 33.475 31.823 -0.019 0.000 0.985 254 V HN 0.649 nan 8.190 nan 0.000 0.438 255 K N 5.682 126.102 120.400 0.034 0.000 2.235 255 K HA 0.704 5.027 4.320 0.005 0.000 0.266 255 K C -0.689 175.941 176.600 0.050 0.000 0.980 255 K CA -0.535 55.785 56.287 0.055 0.000 0.849 255 K CB 1.184 33.737 32.500 0.088 0.000 1.098 255 K HN 0.783 nan 8.250 nan 0.000 0.445 256 I N 0.462 121.059 120.570 0.045 0.000 2.910 256 I HA 0.682 4.855 4.170 0.005 0.000 0.310 256 I C -0.245 175.898 176.117 0.044 0.000 1.043 256 I CA -1.250 60.074 61.300 0.039 0.000 1.053 256 I CB 1.979 39.996 38.000 0.028 0.000 1.242 256 I HN 0.612 nan 8.210 nan 0.000 0.452 257 A N 3.891 126.734 122.820 0.039 0.000 2.332 257 A HA 0.532 4.854 4.320 0.005 0.000 0.258 257 A C -1.749 175.853 177.584 0.031 0.000 1.087 257 A CA -1.335 50.724 52.037 0.036 0.000 0.802 257 A CB -0.446 18.572 19.000 0.030 0.000 1.042 257 A HN 0.760 nan 8.150 nan 0.000 0.489 258 P HA 0.027 nan 4.420 nan 0.000 0.245 258 P C -0.223 177.088 177.300 0.019 0.000 1.212 258 P CA 0.741 63.855 63.100 0.024 0.000 0.774 258 P CB 0.259 31.973 31.700 0.023 0.000 0.999 259 D N -0.165 120.246 120.400 0.018 0.000 2.463 259 D HA 0.177 4.820 4.640 0.005 0.000 0.224 259 D C 0.640 176.949 176.300 0.014 0.000 1.174 259 D CA -0.025 53.983 54.000 0.014 0.000 0.829 259 D CB 0.386 41.193 40.800 0.011 0.000 0.993 259 D HN 0.243 nan 8.370 nan 0.000 0.497 260 L N 1.147 122.380 121.223 0.016 0.000 2.395 260 L HA 0.196 4.539 4.340 0.005 0.000 0.269 260 L C 1.424 178.303 176.870 0.014 0.000 1.133 260 L CA -0.482 54.367 54.840 0.015 0.000 0.812 260 L CB 0.842 42.912 42.059 0.017 0.000 1.125 260 L HN -0.046 nan 8.230 nan 0.000 0.452 261 T N -1.420 113.141 114.554 0.012 0.000 2.766 261 T HA 0.060 4.413 4.350 0.005 0.000 0.295 261 T C 1.225 175.932 174.700 0.012 0.000 1.024 261 T CA -0.498 61.608 62.100 0.011 0.000 1.018 261 T CB 0.975 69.849 68.868 0.009 0.000 1.002 261 T HN 0.580 nan 8.240 nan 0.000 0.532 262 S N 0.378 116.085 115.700 0.012 0.000 2.383 262 S HA -0.181 4.292 4.470 0.005 0.000 0.229 262 S C 2.070 176.677 174.600 0.011 0.000 1.030 262 S CA 1.522 59.730 58.200 0.013 0.000 1.002 262 S CB -0.601 62.606 63.200 0.012 0.000 0.829 262 S HN 0.853 nan 8.310 nan 0.000 0.467 263 Q N 1.624 121.430 119.800 0.010 0.000 2.084 263 Q HA -0.143 4.200 4.340 0.005 0.000 0.202 263 Q C 1.387 177.392 176.000 0.008 0.000 0.978 263 Q CA 1.715 57.523 55.803 0.008 0.000 0.844 263 Q CB -0.434 28.309 28.738 0.007 0.000 0.898 263 Q HN 0.362 nan 8.270 nan 0.000 0.426 264 D N 0.045 120.450 120.400 0.010 0.000 2.092 264 D HA -0.157 4.486 4.640 0.005 0.000 0.193 264 D C 1.702 178.008 176.300 0.010 0.000 0.994 264 D CA 1.413 55.419 54.000 0.010 0.000 0.828 264 D CB -0.093 40.714 40.800 0.012 0.000 0.963 264 D HN 0.326 nan 8.370 nan 0.000 0.450 265 K N 0.517 120.924 120.400 0.012 0.000 2.026 265 K HA -0.161 4.162 4.320 0.005 0.000 0.208 265 K C 2.118 178.723 176.600 0.009 0.000 1.048 265 K CA 1.050 57.344 56.287 0.013 0.000 0.929 265 K CB -0.103 32.408 32.500 0.018 0.000 0.713 265 K HN 0.198 nan 8.250 nan 0.000 0.439 266 E N 1.118 121.323 120.200 0.009 0.000 2.085 266 E HA -0.246 4.107 4.350 0.005 0.000 0.194 266 E C 1.299 177.900 176.600 0.001 0.000 0.994 266 E CA 1.702 58.105 56.400 0.005 0.000 0.801 266 E CB 0.094 29.797 29.700 0.006 0.000 0.743 266 E HN 0.192 nan 8.360 nan 0.000 0.453 267 D N 0.262 120.664 120.400 0.003 0.000 2.117 267 D HA -0.108 4.535 4.640 0.005 0.000 0.198 267 D C 2.057 178.356 176.300 -0.001 0.000 0.982 267 D CA 0.868 54.869 54.000 0.001 0.000 0.828 267 D CB -0.153 40.649 40.800 0.003 0.000 0.967 267 D HN 0.312 nan 8.370 nan 0.000 0.464 268 I N 1.112 121.682 120.570 -0.000 0.000 2.226 268 I HA -0.252 3.921 4.170 0.005 0.000 0.245 268 I C 2.444 178.556 176.117 -0.008 0.000 1.100 268 I CA 0.978 62.276 61.300 -0.003 0.000 1.374 268 I CB -0.186 37.815 38.000 0.001 0.000 1.057 268 I HN -0.078 nan 8.210 nan 0.000 0.413 269 A N -0.206 122.610 122.820 -0.008 0.000 1.908 269 A HA -0.268 4.055 4.320 0.005 0.000 0.218 269 A C 2.491 180.063 177.584 -0.019 0.000 1.181 269 A CA 2.349 54.377 52.037 -0.016 0.000 0.627 269 A CB -0.854 18.137 19.000 -0.015 0.000 0.818 269 A HN 0.423 nan 8.150 nan 0.000 0.445 270 S N -0.702 114.990 115.700 -0.014 0.000 2.348 270 S HA -0.128 4.344 4.470 0.005 0.000 0.221 270 S C 1.921 176.513 174.600 -0.014 0.000 1.033 270 S CA 1.715 59.907 58.200 -0.014 0.000 1.010 270 S CB -0.537 62.658 63.200 -0.009 0.000 0.891 270 S HN 0.308 nan 8.310 nan 0.000 0.442 271 V N 1.568 121.475 119.914 -0.011 0.000 2.343 271 V HA -0.106 4.017 4.120 0.005 0.000 0.247 271 V C 2.525 178.611 176.094 -0.014 0.000 1.051 271 V CA 1.697 63.990 62.300 -0.011 0.000 1.036 271 V CB -0.746 31.071 31.823 -0.009 0.000 0.654 271 V HN 0.425 nan 8.190 nan 0.000 0.451 272 V N -0.128 119.776 119.914 -0.017 0.000 2.332 272 V HA -0.305 3.818 4.120 0.005 0.000 0.248 272 V C 2.421 178.501 176.094 -0.024 0.000 1.055 272 V CA 2.233 64.520 62.300 -0.021 0.000 1.038 272 V CB -0.662 31.147 31.823 -0.023 0.000 0.651 272 V HN 0.549 nan 8.190 nan 0.000 0.450 273 K N -0.320 120.064 120.400 -0.026 0.000 2.103 273 K HA -0.151 4.172 4.320 0.005 0.000 0.204 273 K C 2.226 178.813 176.600 -0.022 0.000 1.052 273 K CA 1.272 57.542 56.287 -0.030 0.000 0.945 273 K CB -0.146 32.333 32.500 -0.035 0.000 0.722 273 K HN 0.544 nan 8.250 nan 0.000 0.443 274 E N 1.073 121.262 120.200 -0.018 0.000 2.072 274 E HA -0.161 4.192 4.350 0.005 0.000 0.191 274 E C 1.617 178.210 176.600 -0.011 0.000 0.985 274 E CA 0.970 57.362 56.400 -0.013 0.000 0.801 274 E CB 0.141 29.834 29.700 -0.010 0.000 0.750 274 E HN 0.246 nan 8.360 nan 0.000 0.452 275 L N -0.758 120.458 121.223 -0.011 0.000 2.529 275 L HA 0.222 4.565 4.340 0.005 0.000 0.223 275 L C 1.309 178.175 176.870 -0.008 0.000 1.113 275 L CA 0.415 55.250 54.840 -0.008 0.000 0.861 275 L CB 0.311 42.366 42.059 -0.007 0.000 1.012 275 L HN 0.407 nan 8.230 nan 0.000 0.461 276 G N 1.158 109.951 108.800 -0.012 0.000 2.182 276 G HA2 -0.226 3.736 3.960 0.005 0.000 0.248 276 G HA3 -0.226 3.736 3.960 0.005 0.000 0.248 276 G C 0.269 175.163 174.900 -0.010 0.000 1.042 276 G CA -0.477 44.615 45.100 -0.013 0.000 0.775 276 G HN 0.123 nan 8.290 nan 0.000 0.501 277 I N 0.864 121.426 120.570 -0.012 0.000 2.815 277 I HA 0.007 4.180 4.170 0.005 0.000 0.291 277 I C 1.265 177.374 176.117 -0.013 0.000 1.209 277 I CA 0.467 61.761 61.300 -0.010 0.000 1.431 277 I CB 0.441 38.432 38.000 -0.015 0.000 1.351 277 I HN 0.173 nan 8.210 nan 0.000 0.585 278 D N 4.133 124.530 120.400 -0.005 0.000 2.277 278 D HA 0.104 4.747 4.640 0.005 0.000 0.208 278 D C 0.924 177.206 176.300 -0.030 0.000 0.962 278 D CA 0.684 54.679 54.000 -0.009 0.000 0.865 278 D CB 0.798 41.606 40.800 0.014 0.000 0.939 278 D HN 0.766 nan 8.370 nan 0.000 0.510 279 G N -0.392 108.388 108.800 -0.035 0.000 2.451 279 G HA2 0.502 4.465 3.960 0.005 0.000 0.292 279 G HA3 0.502 4.465 3.960 0.005 0.000 0.292 279 G C -1.941 172.933 174.900 -0.043 0.000 1.427 279 G CA -0.784 44.283 45.100 -0.055 0.000 0.792 279 G HN 0.016 nan 8.290 nan 0.000 0.498 280 L N 0.008 121.205 121.223 -0.043 0.000 2.370 280 L HA 0.654 4.997 4.340 0.005 0.000 0.266 280 L C -0.438 176.420 176.870 -0.020 0.000 1.002 280 L CA -0.910 53.918 54.840 -0.020 0.000 0.818 280 L CB 2.395 44.450 42.059 -0.007 0.000 1.325 280 L HN 0.361 nan 8.230 nan 0.000 0.418 281 I N 2.738 123.312 120.570 0.007 0.000 2.378 281 I HA 0.467 4.640 4.170 0.005 0.000 0.291 281 I C -0.919 175.222 176.117 0.040 0.000 0.992 281 I CA -0.772 60.544 61.300 0.028 0.000 1.154 281 I CB 1.983 40.019 38.000 0.061 0.000 1.315 281 I HN 0.179 nan 8.210 nan 0.000 0.448 282 V N 4.944 124.882 119.914 0.040 0.000 2.498 282 V HA 0.425 4.548 4.120 0.005 0.000 0.283 282 V C -0.117 176.004 176.094 0.044 0.000 1.015 282 V CA -0.394 61.930 62.300 0.040 0.000 0.867 282 V CB 1.587 33.431 31.823 0.035 0.000 1.025 282 V HN 0.931 nan 8.190 nan 0.000 0.441 283 T N 0.255 114.839 114.554 0.050 0.000 2.812 283 T HA 0.531 4.884 4.350 0.005 0.000 0.294 283 T C -0.250 174.487 174.700 0.062 0.000 1.159 283 T CA -0.741 61.389 62.100 0.051 0.000 1.008 283 T CB 2.243 71.136 68.868 0.042 0.000 1.289 283 T HN 0.322 nan 8.240 nan 0.000 0.514 284 N N 0.554 119.293 118.700 0.065 0.000 2.290 284 N HA 0.266 5.008 4.740 0.005 0.000 0.269 284 N C 0.406 175.948 175.510 0.054 0.000 1.295 284 N CA 0.311 53.404 53.050 0.072 0.000 0.932 284 N CB 0.794 39.328 38.487 0.078 0.000 1.128 284 N HN 0.966 nan 8.380 nan 0.000 0.532 285 T N -2.448 112.135 114.554 0.049 0.000 2.813 285 T HA 0.161 4.514 4.350 0.005 0.000 0.297 285 T C 0.471 175.185 174.700 0.023 0.000 1.036 285 T CA -0.457 61.661 62.100 0.029 0.000 1.044 285 T CB 0.733 69.614 68.868 0.020 0.000 0.993 285 T HN 0.373 nan 8.240 nan 0.000 0.535 286 T N 0.091 114.654 114.554 0.014 0.000 2.859 286 T HA 0.401 4.754 4.350 0.005 0.000 0.281 286 T C 1.132 175.834 174.700 0.004 0.000 1.005 286 T CA -0.415 61.691 62.100 0.010 0.000 1.025 286 T CB 0.830 69.703 68.868 0.008 0.000 0.977 286 T HN 0.822 nan 8.240 nan 0.000 0.458 287 V N 2.406 122.321 119.914 0.001 0.000 3.649 287 V HA 0.285 4.408 4.120 0.005 0.000 0.275 287 V C 1.065 177.155 176.094 -0.007 0.000 1.281 287 V CA 0.322 62.619 62.300 -0.005 0.000 1.143 287 V CB -1.138 30.682 31.823 -0.006 0.000 0.892 287 V HN 0.817 nan 8.190 nan 0.000 0.441 288 S N 1.582 117.279 115.700 -0.004 0.000 2.603 288 S HA 0.516 4.989 4.470 0.005 0.000 0.268 288 S C 0.100 174.694 174.600 -0.010 0.000 1.317 288 S CA -0.638 57.558 58.200 -0.007 0.000 1.012 288 S CB 1.000 64.198 63.200 -0.003 0.000 0.926 288 S HN 0.497 nan 8.310 nan 0.000 0.539 289 R N 2.071 122.564 120.500 -0.013 0.000 2.352 289 R HA 0.424 4.767 4.340 0.005 0.000 0.304 289 R C -2.870 173.422 176.300 -0.014 0.000 1.104 289 R CA -1.863 54.228 56.100 -0.016 0.000 0.991 289 R CB 0.356 30.642 30.300 -0.023 0.000 1.140 289 R HN 0.578 nan 8.270 nan 0.000 0.540 290 P HA 0.046 nan 4.420 nan 0.000 0.267 290 P C -0.281 177.012 177.300 -0.012 0.000 1.200 290 P CA -0.134 62.960 63.100 -0.010 0.000 0.772 290 P CB 0.607 32.302 31.700 -0.008 0.000 0.855 291 A N 2.241 125.054 122.820 -0.011 0.000 2.531 291 A HA 0.416 4.739 4.320 0.005 0.000 0.236 291 A C 1.482 179.058 177.584 -0.013 0.000 1.062 291 A CA 0.780 52.810 52.037 -0.012 0.000 0.760 291 A CB -1.063 17.931 19.000 -0.010 0.000 0.995 291 A HN 0.928 nan 8.150 nan 0.000 0.501 292 G N 0.877 109.669 108.800 -0.014 0.000 2.195 292 G HA2 -0.174 3.789 3.960 0.005 0.000 0.224 292 G HA3 -0.174 3.789 3.960 0.005 0.000 0.224 292 G C 0.167 175.057 174.900 -0.017 0.000 0.990 292 G CA -0.002 45.090 45.100 -0.014 0.000 0.639 292 G HN 0.836 nan 8.290 nan 0.000 0.514 293 L N 0.814 122.027 121.223 -0.017 0.000 2.525 293 L HA 0.188 4.531 4.340 0.005 0.000 0.278 293 L C 1.617 178.475 176.870 -0.019 0.000 1.218 293 L CA 0.139 54.968 54.840 -0.019 0.000 0.878 293 L CB 0.703 42.751 42.059 -0.020 0.000 1.127 293 L HN 0.120 nan 8.230 nan 0.000 0.492 294 Q N 2.209 121.998 119.800 -0.018 0.000 2.378 294 Q HA 0.158 4.501 4.340 0.005 0.000 0.229 294 Q C 0.872 176.863 176.000 -0.014 0.000 0.882 294 Q CA 0.191 55.984 55.803 -0.016 0.000 0.936 294 Q CB 0.630 29.358 28.738 -0.016 0.000 1.092 294 Q HN 0.813 nan 8.270 nan 0.000 0.535 295 G N 0.597 109.389 108.800 -0.012 0.000 2.414 295 G HA2 0.204 4.167 3.960 0.005 0.000 0.236 295 G HA3 0.204 4.167 3.960 0.005 0.000 0.236 295 G C 0.962 175.852 174.900 -0.016 0.000 1.293 295 G CA 0.461 45.558 45.100 -0.005 0.000 0.869 295 G HN 0.231 nan 8.290 nan 0.000 0.556 296 A N 2.110 124.922 122.820 -0.013 0.000 2.019 296 A HA -0.003 4.320 4.320 0.005 0.000 0.219 296 A C 2.001 179.557 177.584 -0.046 0.000 1.164 296 A CA 0.844 52.867 52.037 -0.024 0.000 0.644 296 A CB -0.142 18.849 19.000 -0.014 0.000 0.805 296 A HN 0.596 nan 8.150 nan 0.000 0.449 297 L N -0.092 121.102 121.223 -0.049 0.000 2.685 297 L HA 0.080 4.423 4.340 0.005 0.000 0.233 297 L C 2.160 178.953 176.870 -0.129 0.000 1.173 297 L CA 0.115 54.889 54.840 -0.110 0.000 0.961 297 L CB -0.240 41.770 42.059 -0.081 0.000 1.217 297 L HN 0.532 nan 8.230 nan 0.000 0.478 298 R N -1.113 119.338 120.500 -0.081 0.000 2.193 298 R HA -0.055 4.288 4.340 0.005 0.000 0.229 298 R C 1.339 177.585 176.300 -0.089 0.000 1.110 298 R CA 1.240 57.299 56.100 -0.068 0.000 0.988 298 R CB -0.420 29.853 30.300 -0.045 0.000 0.871 298 R HN 0.093 nan 8.270 nan 0.000 0.458 299 S N 0.569 116.202 115.700 -0.112 0.000 2.577 299 S HA 0.095 4.568 4.470 0.005 0.000 0.219 299 S C -0.307 174.196 174.600 -0.161 0.000 0.962 299 S CA -0.297 57.836 58.200 -0.112 0.000 0.921 299 S CB 0.155 63.301 63.200 -0.090 0.000 0.789 299 S HN 0.271 nan 8.310 nan 0.000 0.497 300 E N 2.611 122.659 120.200 -0.253 0.000 2.414 300 E HA 0.061 4.413 4.350 0.005 0.000 0.263 300 E C 0.086 176.564 176.600 -0.203 0.000 1.000 300 E CA 0.337 56.519 56.400 -0.365 0.000 0.914 300 E CB 0.430 29.647 29.700 -0.805 0.000 0.948 300 E HN 0.077 nan 8.360 nan 0.000 0.444 301 T N 1.646 116.113 114.554 -0.146 0.000 2.940 301 T HA 0.446 4.799 4.350 0.005 0.000 0.309 301 T C 0.446 175.134 174.700 -0.021 0.000 1.056 301 T CA 0.629 62.690 62.100 -0.065 0.000 1.137 301 T CB 0.684 69.528 68.868 -0.040 0.000 0.976 301 T HN 0.677 nan 8.240 nan 0.000 0.547 302 G N 1.135 109.930 108.800 -0.010 0.000 2.357 302 G HA2 0.408 4.371 3.960 0.005 0.000 0.289 302 G HA3 0.408 4.371 3.960 0.005 0.000 0.289 302 G C -0.455 174.448 174.900 0.005 0.000 1.302 302 G CA -0.526 44.581 45.100 0.012 0.000 0.936 302 G HN 0.879 nan 8.290 nan 0.000 0.513 303 G N -0.826 107.981 108.800 0.011 0.000 2.338 303 G HA2 0.679 4.642 3.960 0.005 0.000 0.298 303 G HA3 0.679 4.642 3.960 0.005 0.000 0.298 303 G C -0.487 174.416 174.900 0.005 0.000 1.140 303 G CA -0.214 44.891 45.100 0.007 0.000 0.860 303 G HN 1.247 nan 8.290 nan 0.000 0.470 304 L N 3.059 124.283 121.223 0.002 0.000 2.292 304 L HA 0.698 5.041 4.340 0.005 0.000 0.284 304 L C 0.528 177.396 176.870 -0.003 0.000 1.065 304 L CA -0.131 54.709 54.840 0.000 0.000 0.806 304 L CB 1.490 43.548 42.059 -0.001 0.000 1.175 304 L HN 0.613 nan 8.230 nan 0.000 0.431 305 S N 2.896 118.590 115.700 -0.011 0.000 2.709 305 S HA 1.034 5.507 4.470 0.005 0.000 0.302 305 S C 0.034 174.638 174.600 0.007 0.000 1.127 305 S CA -0.185 58.006 58.200 -0.014 0.000 0.905 305 S CB 1.379 64.539 63.200 -0.065 0.000 1.151 305 S HN 1.697 nan 8.310 nan 0.000 0.510 306 G N 1.342 110.154 108.800 0.019 0.000 2.545 306 G HA2 -0.182 3.781 3.960 0.005 0.000 0.216 306 G HA3 -0.182 3.781 3.960 0.005 0.000 0.216 306 G C 0.372 175.284 174.900 0.020 0.000 1.314 306 G CA 0.132 45.254 45.100 0.038 0.000 0.906 306 G HN 0.809 nan 8.290 nan 0.000 0.563 307 K N 0.954 121.354 120.400 -0.000 0.000 2.103 307 K HA -0.076 4.246 4.320 0.005 0.000 0.207 307 K C -0.133 176.464 176.600 -0.004 0.000 1.048 307 K CA 2.158 58.443 56.287 -0.003 0.000 0.930 307 K CB -0.953 31.531 32.500 -0.027 0.000 0.716 307 K HN 0.276 nan 8.250 nan 0.000 0.444 308 P HA -0.119 nan 4.420 nan 0.000 0.225 308 P C 1.053 178.353 177.300 0.001 0.000 1.148 308 P CA 0.701 63.797 63.100 -0.007 0.000 0.779 308 P CB 0.082 31.776 31.700 -0.010 0.000 0.780 309 L N -0.947 120.280 121.223 0.006 0.000 2.446 309 L HA 0.165 4.508 4.340 0.005 0.000 0.219 309 L C 2.337 179.216 176.870 0.015 0.000 1.116 309 L CA 1.056 55.903 54.840 0.012 0.000 0.844 309 L CB -0.696 41.373 42.059 0.016 0.000 0.970 309 L HN -0.263 nan 8.230 nan 0.000 0.457 310 R N -0.203 120.306 120.500 0.015 0.000 2.097 310 R HA -0.205 4.138 4.340 0.005 0.000 0.236 310 R C 1.480 177.788 176.300 0.013 0.000 1.135 310 R CA 2.389 58.499 56.100 0.018 0.000 0.934 310 R CB -0.236 30.074 30.300 0.017 0.000 0.846 310 R HN 0.355 nan 8.270 nan 0.000 0.431 311 D N 0.104 120.509 120.400 0.008 0.000 2.249 311 D HA -0.089 4.554 4.640 0.005 0.000 0.205 311 D C 1.682 177.986 176.300 0.007 0.000 0.962 311 D CA 0.344 54.347 54.000 0.005 0.000 0.860 311 D CB -0.097 40.703 40.800 0.000 0.000 0.955 311 D HN 0.137 nan 8.370 nan 0.000 0.505 312 L N 1.024 122.253 121.223 0.009 0.000 2.042 312 L HA -0.182 4.161 4.340 0.005 0.000 0.210 312 L C 2.163 179.044 176.870 0.017 0.000 1.076 312 L CA 1.910 56.757 54.840 0.011 0.000 0.749 312 L CB -0.899 41.166 42.059 0.011 0.000 0.893 312 L HN 0.072 nan 8.230 nan 0.000 0.432 313 S N -2.873 112.838 115.700 0.019 0.000 2.387 313 S HA -0.152 4.321 4.470 0.005 0.000 0.226 313 S C 1.882 176.496 174.600 0.023 0.000 1.026 313 S CA 1.266 59.481 58.200 0.025 0.000 0.972 313 S CB -1.040 62.178 63.200 0.029 0.000 0.814 313 S HN 0.499 nan 8.310 nan 0.000 0.477 314 T N 2.355 116.919 114.554 0.017 0.000 2.720 314 T HA -0.088 4.265 4.350 0.005 0.000 0.268 314 T C 2.000 176.710 174.700 0.017 0.000 1.037 314 T CA 1.593 63.700 62.100 0.012 0.000 1.144 314 T CB -0.404 68.465 68.868 0.002 0.000 0.864 314 T HN 0.365 nan 8.240 nan 0.000 0.444 315 Q N 0.575 120.385 119.800 0.016 0.000 2.167 315 Q HA -0.039 4.304 4.340 0.005 0.000 0.202 315 Q C 2.549 178.571 176.000 0.036 0.000 0.970 315 Q CA 1.258 57.073 55.803 0.020 0.000 0.855 315 Q CB -0.817 27.929 28.738 0.013 0.000 0.911 315 Q HN 0.521 nan 8.270 nan 0.000 0.438 316 T N 1.361 115.936 114.554 0.035 0.000 2.857 316 T HA -0.011 4.342 4.350 0.005 0.000 0.266 316 T C 2.042 176.776 174.700 0.056 0.000 1.048 316 T CA 0.610 62.735 62.100 0.042 0.000 1.139 316 T CB -0.116 68.772 68.868 0.034 0.000 0.874 316 T HN 0.179 nan 8.240 nan 0.000 0.455 317 I N 0.777 121.379 120.570 0.053 0.000 2.163 317 I HA -0.216 3.957 4.170 0.005 0.000 0.243 317 I C 2.869 179.055 176.117 0.115 0.000 1.085 317 I CA 1.368 62.708 61.300 0.065 0.000 1.347 317 I CB -0.334 37.687 38.000 0.035 0.000 1.044 317 I HN 0.122 nan 8.210 nan 0.000 0.408 318 R N 0.727 121.297 120.500 0.117 0.000 2.083 318 R HA -0.250 4.093 4.340 0.005 0.000 0.237 318 R C 2.272 178.727 176.300 0.259 0.000 1.137 318 R CA 2.063 58.289 56.100 0.210 0.000 0.951 318 R CB -0.162 30.190 30.300 0.088 0.000 0.851 318 R HN 0.370 nan 8.270 nan 0.000 0.434 319 E N -0.434 119.855 120.200 0.148 0.000 2.047 319 E HA -0.180 4.172 4.350 0.005 0.000 0.191 319 E C 1.872 178.539 176.600 0.110 0.000 0.987 319 E CA 1.250 57.722 56.400 0.121 0.000 0.799 319 E CB 0.119 29.862 29.700 0.072 0.000 0.752 319 E HN 0.194 nan 8.360 nan 0.000 0.449 320 M N -0.315 119.343 119.600 0.097 0.000 2.229 320 M HA -0.120 4.363 4.480 0.005 0.000 0.264 320 M C 2.077 178.415 176.300 0.064 0.000 1.063 320 M CA 1.233 56.572 55.300 0.064 0.000 1.114 320 M CB -1.070 31.562 32.600 0.052 0.000 1.387 320 M HN 0.251 nan 8.290 nan 0.000 0.420 321 Y N 1.202 121.478 120.300 -0.040 0.000 2.181 321 Y HA -0.166 4.387 4.550 0.006 0.000 0.288 321 Y C 2.387 178.195 175.900 -0.153 0.000 1.146 321 Y CA 2.087 60.108 58.100 -0.131 0.000 1.164 321 Y CB -0.221 38.103 38.460 -0.227 0.000 0.982 321 Y HN 0.200 nan 8.280 nan 0.000 0.515 322 A N 0.019 122.876 122.820 0.062 0.000 1.898 322 A HA -0.117 4.206 4.320 0.005 0.000 0.216 322 A C 2.213 179.776 177.584 -0.036 0.000 1.181 322 A CA 1.599 53.653 52.037 0.028 0.000 0.620 322 A CB -1.091 18.021 19.000 0.187 0.000 0.819 322 A HN 0.529 nan 8.150 nan 0.000 0.442 323 L N 0.096 121.313 121.223 -0.011 0.000 2.265 323 L HA -0.116 4.227 4.340 0.005 0.000 0.215 323 L C 2.270 179.101 176.870 -0.064 0.000 1.117 323 L CA 1.614 56.440 54.840 -0.024 0.000 0.782 323 L CB -0.445 41.612 42.059 -0.003 0.000 0.914 323 L HN 0.640 nan 8.230 nan 0.000 0.441 324 T N -5.312 109.174 114.554 -0.113 0.000 3.105 324 T HA 0.161 4.514 4.350 0.005 0.000 0.253 324 T C 0.660 175.229 174.700 -0.219 0.000 1.047 324 T CA -0.329 61.685 62.100 -0.143 0.000 0.944 324 T CB 0.440 69.226 68.868 -0.137 0.000 1.016 324 T HN 0.144 nan 8.240 nan 0.000 0.544 325 Q N 0.406 120.056 119.800 -0.249 0.000 2.480 325 Q HA -0.142 4.201 4.340 0.005 0.000 0.265 325 Q C 1.260 176.989 176.000 -0.451 0.000 1.072 325 Q CA 1.105 56.744 55.803 -0.274 0.000 1.018 325 Q CB -2.261 26.382 28.738 -0.159 0.000 1.433 325 Q HN 1.113 nan 8.270 nan 0.000 0.513 326 G N -0.979 107.313 108.800 -0.847 0.000 2.166 326 G HA2 -0.419 3.544 3.960 0.005 0.000 0.260 326 G HA3 -0.419 3.544 3.960 0.005 0.000 0.260 326 G C 0.707 175.319 174.900 -0.480 0.000 0.986 326 G CA 0.691 45.075 45.100 -1.193 0.000 0.683 326 G HN 0.467 nan 8.290 nan 0.000 0.527 327 R N -1.058 119.250 120.500 -0.319 0.000 2.300 327 R HA 0.293 4.636 4.340 0.005 0.000 0.199 327 R C 0.348 176.571 176.300 -0.128 0.000 0.920 327 R CA 0.471 56.468 56.100 -0.173 0.000 1.046 327 R CB 0.801 31.022 30.300 -0.131 0.000 0.984 327 R HN 0.323 nan 8.270 nan 0.000 0.493 328 V N 3.310 123.138 119.914 -0.144 0.000 2.350 328 V HA 0.257 4.380 4.120 0.005 0.000 0.285 328 V C -2.298 173.758 176.094 -0.063 0.000 1.014 328 V CA -2.365 59.881 62.300 -0.089 0.000 0.831 328 V CB 1.626 33.401 31.823 -0.079 0.000 1.000 328 V HN -0.040 nan 8.190 nan 0.000 0.433 329 P HA 0.213 nan 4.420 nan 0.000 0.264 329 P C -0.622 176.643 177.300 -0.058 0.000 1.183 329 P CA 0.398 63.463 63.100 -0.058 0.000 0.763 329 P CB 0.472 32.117 31.700 -0.091 0.000 0.807 330 I N 3.656 124.202 120.570 -0.041 0.000 2.465 330 I HA 0.363 4.536 4.170 0.005 0.000 0.291 330 I C 0.072 176.145 176.117 -0.073 0.000 1.014 330 I CA -0.790 60.490 61.300 -0.034 0.000 1.093 330 I CB 1.648 39.666 38.000 0.029 0.000 1.267 330 I HN 0.116 nan 8.210 nan 0.000 0.431 331 I N 5.068 125.596 120.570 -0.071 0.000 2.315 331 I HA 0.351 4.524 4.170 0.005 0.000 0.291 331 I C 0.665 176.791 176.117 0.015 0.000 1.006 331 I CA -0.307 60.967 61.300 -0.042 0.000 1.265 331 I CB 1.357 39.339 38.000 -0.030 0.000 1.387 331 I HN 0.615 nan 8.210 nan 0.000 0.475 332 G N 6.048 114.862 108.800 0.024 0.000 2.322 332 G HA2 0.594 4.557 3.960 0.005 0.000 0.309 332 G HA3 0.594 4.557 3.960 0.005 0.000 0.309 332 G C -0.729 174.203 174.900 0.053 0.000 1.121 332 G CA -0.234 44.884 45.100 0.031 0.000 0.886 332 G HN 0.387 nan 8.290 nan 0.000 0.447 333 V N 0.700 120.647 119.914 0.054 0.000 2.808 333 V HA 0.950 5.073 4.120 0.005 0.000 0.308 333 V C 0.268 176.396 176.094 0.057 0.000 1.099 333 V CA -0.144 62.195 62.300 0.065 0.000 0.920 333 V CB 1.536 33.406 31.823 0.079 0.000 1.014 333 V HN 1.680 nan 8.190 nan 0.000 0.425 334 G N 1.713 110.548 108.800 0.059 0.000 2.588 334 G HA2 0.536 4.499 3.960 0.005 0.000 0.239 334 G HA3 0.536 4.499 3.960 0.005 0.000 0.239 334 G C 0.477 175.405 174.900 0.046 0.000 1.275 334 G CA -0.029 45.101 45.100 0.050 0.000 1.181 334 G HN 2.144 nan 8.290 nan 0.000 0.595 335 G N -0.616 108.216 108.800 0.053 0.000 2.143 335 G HA2 -0.013 3.950 3.960 0.005 0.000 0.248 335 G HA3 -0.013 3.950 3.960 0.005 0.000 0.248 335 G C 0.568 175.506 174.900 0.064 0.000 0.991 335 G CA 0.564 45.696 45.100 0.053 0.000 0.689 335 G HN 1.806 nan 8.290 nan 0.000 0.522 336 V N 1.558 121.515 119.914 0.072 0.000 2.439 336 V HA 0.507 4.630 4.120 0.005 0.000 0.271 336 V C 1.201 177.358 176.094 0.104 0.000 1.040 336 V CA 1.030 63.373 62.300 0.072 0.000 1.002 336 V CB 1.312 33.174 31.823 0.064 0.000 1.000 336 V HN 0.992 nan 8.190 nan 0.000 0.477 337 S N 1.568 117.329 115.700 0.103 0.000 2.960 337 S HA 0.321 4.794 4.470 0.005 0.000 0.256 337 S C 0.189 174.819 174.600 0.051 0.000 1.017 337 S CA 0.157 58.446 58.200 0.148 0.000 1.144 337 S CB 0.411 63.785 63.200 0.291 0.000 1.109 337 S HN 0.904 nan 8.310 nan 0.000 0.638 338 S N -0.857 114.850 115.700 0.012 0.000 2.625 338 S HA 0.738 5.211 4.470 0.005 0.000 0.271 338 S C 1.053 175.634 174.600 -0.031 0.000 1.161 338 S CA -0.235 57.945 58.200 -0.033 0.000 0.820 338 S CB 0.660 63.832 63.200 -0.046 0.000 1.137 338 S HN 0.322 nan 8.310 nan 0.000 0.470 339 G N 0.286 109.058 108.800 -0.047 0.000 2.442 339 G HA2 -0.208 3.755 3.960 0.005 0.000 0.219 339 G HA3 -0.208 3.755 3.960 0.005 0.000 0.219 339 G C 1.139 176.027 174.900 -0.021 0.000 1.141 339 G CA 1.179 46.257 45.100 -0.038 0.000 0.763 339 G HN 0.846 nan 8.290 nan 0.000 0.554 340 Q N 0.179 119.968 119.800 -0.018 0.000 2.084 340 Q HA -0.141 4.202 4.340 0.005 0.000 0.202 340 Q C 1.938 177.933 176.000 -0.008 0.000 0.978 340 Q CA 1.656 57.453 55.803 -0.009 0.000 0.844 340 Q CB -0.141 28.590 28.738 -0.011 0.000 0.898 340 Q HN 0.353 nan 8.270 nan 0.000 0.426 341 D N 0.381 120.778 120.400 -0.005 0.000 2.123 341 D HA -0.164 4.479 4.640 0.005 0.000 0.196 341 D C 1.720 178.020 176.300 0.001 0.000 0.992 341 D CA 1.480 55.482 54.000 0.003 0.000 0.833 341 D CB -0.280 40.529 40.800 0.016 0.000 0.954 341 D HN 0.428 nan 8.370 nan 0.000 0.455 342 A N 0.728 123.546 122.820 -0.002 0.000 1.873 342 A HA -0.111 4.212 4.320 0.005 0.000 0.215 342 A C 2.148 179.718 177.584 -0.023 0.000 1.186 342 A CA 0.905 52.940 52.037 -0.004 0.000 0.616 342 A CB -0.741 18.257 19.000 -0.003 0.000 0.823 342 A HN 0.227 nan 8.150 nan 0.000 0.442 343 L N 0.296 121.503 121.223 -0.027 0.000 2.083 343 L HA -0.139 4.204 4.340 0.005 0.000 0.209 343 L C 2.106 178.948 176.870 -0.048 0.000 1.083 343 L CA 2.205 57.019 54.840 -0.044 0.000 0.752 343 L CB -0.667 41.381 42.059 -0.018 0.000 0.899 343 L HN 0.519 nan 8.230 nan 0.000 0.433 344 E N -0.657 119.527 120.200 -0.028 0.000 2.110 344 E HA -0.236 4.117 4.350 0.005 0.000 0.193 344 E C 2.099 178.675 176.600 -0.040 0.000 0.988 344 E CA 1.239 57.623 56.400 -0.028 0.000 0.804 344 E CB -0.036 29.654 29.700 -0.015 0.000 0.745 344 E HN 0.524 nan 8.360 nan 0.000 0.458 345 K N 0.359 120.738 120.400 -0.035 0.000 2.103 345 K HA -0.049 4.273 4.320 0.005 0.000 0.204 345 K C 2.136 178.691 176.600 -0.075 0.000 1.052 345 K CA 0.691 56.954 56.287 -0.039 0.000 0.945 345 K CB 0.022 32.512 32.500 -0.016 0.000 0.722 345 K HN 0.095 nan 8.250 nan 0.000 0.443 346 I N 0.906 121.422 120.570 -0.089 0.000 2.142 346 I HA -0.281 3.892 4.170 0.005 0.000 0.240 346 I C 2.270 178.278 176.117 -0.183 0.000 1.078 346 I CA 1.313 62.532 61.300 -0.136 0.000 1.343 346 I CB -0.189 37.724 38.000 -0.145 0.000 1.046 346 I HN 0.106 nan 8.210 nan 0.000 0.405 347 R N 0.671 121.075 120.500 -0.161 0.000 2.152 347 R HA -0.111 4.232 4.340 0.005 0.000 0.232 347 R C 2.172 178.400 176.300 -0.120 0.000 1.117 347 R CA 1.294 57.308 56.100 -0.142 0.000 0.981 347 R CB -0.362 29.894 30.300 -0.074 0.000 0.870 347 R HN 0.374 nan 8.270 nan 0.000 0.451 348 A N -0.291 122.461 122.820 -0.112 0.000 2.169 348 A HA 0.176 4.499 4.320 0.005 0.000 0.212 348 A C 1.426 178.907 177.584 -0.172 0.000 1.153 348 A CA 1.110 53.111 52.037 -0.060 0.000 0.756 348 A CB 0.258 19.240 19.000 -0.030 0.000 0.813 348 A HN 0.455 nan 8.150 nan 0.000 0.471 349 G N -2.773 105.785 108.800 -0.404 0.000 2.370 349 G HA2 0.283 4.246 3.960 0.005 0.000 0.174 349 G HA3 0.283 4.246 3.960 0.005 0.000 0.174 349 G C 0.207 174.946 174.900 -0.269 0.000 1.002 349 G CA -0.018 44.581 45.100 -0.835 0.000 0.730 349 G HN 1.247 nan 8.290 nan 0.000 0.497 350 A N 0.587 123.311 122.820 -0.160 0.000 2.366 350 A HA 0.763 5.085 4.320 0.005 0.000 0.272 350 A C 1.327 178.849 177.584 -0.104 0.000 1.135 350 A CA 0.901 52.886 52.037 -0.085 0.000 0.804 350 A CB 0.840 19.805 19.000 -0.058 0.000 1.064 350 A HN 0.673 nan 8.150 nan 0.000 0.499 351 S N 1.277 116.914 115.700 -0.104 0.000 2.458 351 S HA 0.232 4.705 4.470 0.005 0.000 0.223 351 S C 0.422 174.909 174.600 -0.189 0.000 1.019 351 S CA 0.571 58.686 58.200 -0.142 0.000 0.937 351 S CB -0.319 62.787 63.200 -0.157 0.000 0.788 351 S HN 0.601 nan 8.310 nan 0.000 0.511 352 L N 0.715 121.830 121.223 -0.181 0.000 2.415 352 L HA 0.692 5.035 4.340 0.005 0.000 0.256 352 L C -0.912 175.974 176.870 0.026 0.000 1.010 352 L CA -1.099 53.661 54.840 -0.132 0.000 0.826 352 L CB 2.146 43.970 42.059 -0.390 0.000 1.405 352 L HN -0.047 nan 8.230 nan 0.000 0.410 353 V N -1.247 118.756 119.914 0.148 0.000 3.074 353 V HA 0.697 4.820 4.120 0.005 0.000 0.314 353 V C -1.047 175.156 176.094 0.181 0.000 1.117 353 V CA -0.567 61.817 62.300 0.139 0.000 1.014 353 V CB 2.007 33.875 31.823 0.075 0.000 1.057 353 V HN 0.870 nan 8.190 nan 0.000 0.438 354 Q N 1.558 121.421 119.800 0.105 0.000 2.433 354 Q HA 0.851 5.194 4.340 0.005 0.000 0.279 354 Q C -1.408 174.621 176.000 0.049 0.000 1.105 354 Q CA -0.867 54.946 55.803 0.017 0.000 0.815 354 Q CB 2.681 31.415 28.738 -0.007 0.000 1.403 354 Q HN 0.878 nan 8.270 nan 0.000 0.435 355 L N -2.484 118.765 121.223 0.045 0.000 2.359 355 L HA 0.600 4.943 4.340 0.005 0.000 0.256 355 L C -0.843 176.092 176.870 0.108 0.000 1.026 355 L CA -0.471 54.431 54.840 0.102 0.000 0.828 355 L CB 1.246 43.388 42.059 0.138 0.000 1.406 355 L HN 0.861 nan 8.230 nan 0.000 0.413 356 Y N -0.740 119.547 120.300 -0.021 0.000 3.341 356 Y HA -0.000 4.552 4.550 0.004 0.000 0.179 356 Y C 1.684 177.557 175.900 -0.045 0.000 0.929 356 Y CA 0.510 58.569 58.100 -0.068 0.000 1.758 356 Y CB 0.783 39.214 38.460 -0.048 0.000 1.446 356 Y HN 0.661 nan 8.280 nan 0.000 0.337 357 T N 1.798 116.418 114.554 0.111 0.000 2.759 357 T HA -0.210 4.143 4.350 0.005 0.000 0.269 357 T C 1.768 176.528 174.700 0.100 0.000 1.042 357 T CA 1.483 63.582 62.100 -0.002 0.000 1.140 357 T CB -0.572 68.303 68.868 0.012 0.000 0.864 357 T HN 0.502 nan 8.240 nan 0.000 0.455 358 A N 1.186 124.095 122.820 0.149 0.000 1.940 358 A HA -0.035 4.288 4.320 0.005 0.000 0.219 358 A C 2.208 179.847 177.584 0.092 0.000 1.176 358 A CA 1.212 53.351 52.037 0.170 0.000 0.631 358 A CB -0.784 18.385 19.000 0.282 0.000 0.814 358 A HN 0.418 nan 8.150 nan 0.000 0.446 359 L N 0.546 121.825 121.223 0.093 0.000 2.127 359 L HA -0.143 4.200 4.340 0.005 0.000 0.211 359 L C 2.718 179.563 176.870 -0.042 0.000 1.089 359 L CA 2.742 57.604 54.840 0.036 0.000 0.757 359 L CB -0.761 41.288 42.059 -0.017 0.000 0.899 359 L HN 0.596 nan 8.230 nan 0.000 0.434 360 T N -4.502 109.980 114.554 -0.119 0.000 3.023 360 T HA -0.083 4.270 4.350 0.005 0.000 0.266 360 T C 1.614 176.003 174.700 -0.518 0.000 1.093 360 T CA 1.030 62.959 62.100 -0.285 0.000 1.129 360 T CB -0.607 68.022 68.868 -0.399 0.000 0.899 360 T HN 0.292 nan 8.240 nan 0.000 0.491 361 F N -0.704 118.982 119.950 -0.439 0.000 2.383 361 F HA 0.373 4.902 4.527 0.004 0.000 0.287 361 F C 1.710 177.125 175.800 -0.642 0.000 1.069 361 F CA -0.107 57.417 58.000 -0.794 0.000 1.402 361 F CB 0.108 38.221 39.000 -1.478 0.000 1.116 361 F HN 0.164 nan 8.300 nan 0.000 0.549 362 W N 0.031 121.444 121.300 0.190 0.000 3.058 362 W HA 0.471 5.137 4.660 0.009 0.000 0.306 362 W C 1.140 177.711 176.519 0.086 0.000 1.188 362 W CA 0.269 57.688 57.345 0.123 0.000 1.651 362 W CB -0.055 29.452 29.460 0.077 0.000 1.051 362 W HN 0.109 nan 8.180 nan 0.000 0.592 363 G N 1.147 110.060 108.800 0.188 0.000 2.782 363 G HA2 -0.275 3.688 3.960 0.005 0.000 0.228 363 G HA3 -0.275 3.688 3.960 0.005 0.000 0.228 363 G C -1.757 173.091 174.900 -0.088 0.000 1.372 363 G CA -0.485 44.663 45.100 0.082 0.000 0.862 363 G HN -0.097 nan 8.290 nan 0.000 0.547 364 P HA -0.043 nan 4.420 nan 0.000 0.217 364 P C -1.149 175.987 177.300 -0.273 0.000 1.151 364 P CA 2.383 65.333 63.100 -0.250 0.000 0.849 364 P CB -0.485 31.068 31.700 -0.246 0.000 0.787 365 P HA -0.106 nan 4.420 nan 0.000 0.223 365 P C 1.654 178.874 177.300 -0.133 0.000 1.144 365 P CA 0.766 63.741 63.100 -0.208 0.000 0.783 365 P CB -0.400 31.198 31.700 -0.170 0.000 0.771 366 V N -0.599 119.268 119.914 -0.078 0.000 2.626 366 V HA -0.180 3.943 4.120 0.005 0.000 0.252 366 V C 2.057 178.077 176.094 -0.123 0.000 1.067 366 V CA 1.561 63.843 62.300 -0.030 0.000 1.081 366 V CB -0.698 31.209 31.823 0.140 0.000 0.686 366 V HN -0.065 nan 8.190 nan 0.000 0.468 367 V N 0.687 120.466 119.914 -0.225 0.000 2.270 367 V HA -0.126 3.997 4.120 0.005 0.000 0.245 367 V C 2.720 178.620 176.094 -0.324 0.000 1.043 367 V CA 2.192 64.278 62.300 -0.357 0.000 1.014 367 V CB -1.508 29.925 31.823 -0.650 0.000 0.645 367 V HN 0.600 nan 8.190 nan 0.000 0.447 368 G N -0.596 108.033 108.800 -0.285 0.000 2.422 368 G HA2 -0.287 3.676 3.960 0.005 0.000 0.218 368 G HA3 -0.287 3.676 3.960 0.005 0.000 0.218 368 G C 1.640 176.309 174.900 -0.384 0.000 1.146 368 G CA 1.025 45.920 45.100 -0.342 0.000 0.769 368 G HN 0.478 nan 8.290 nan 0.000 0.547 369 K N 0.157 120.417 120.400 -0.233 0.000 2.009 369 K HA -0.088 4.235 4.320 0.005 0.000 0.210 369 K C 2.565 179.042 176.600 -0.206 0.000 1.049 369 K CA 1.573 57.748 56.287 -0.187 0.000 0.929 369 K CB -0.357 32.060 32.500 -0.137 0.000 0.714 369 K HN 0.180 nan 8.250 nan 0.000 0.440 370 V N 1.853 121.653 119.914 -0.190 0.000 2.287 370 V HA -0.265 3.858 4.120 0.005 0.000 0.248 370 V C 2.299 178.272 176.094 -0.202 0.000 1.053 370 V CA 1.925 64.134 62.300 -0.151 0.000 1.027 370 V CB -0.411 31.352 31.823 -0.100 0.000 0.646 370 V HN 0.375 nan 8.190 nan 0.000 0.447 371 K N -0.289 119.906 120.400 -0.341 0.000 2.026 371 K HA -0.207 4.116 4.320 0.005 0.000 0.208 371 K C 2.412 178.738 176.600 -0.456 0.000 1.048 371 K CA 1.661 57.684 56.287 -0.439 0.000 0.929 371 K CB -0.287 31.760 32.500 -0.755 0.000 0.713 371 K HN 0.311 nan 8.250 nan 0.000 0.439 372 R N 1.649 121.785 120.500 -0.607 0.000 2.081 372 R HA -0.172 4.171 4.340 0.005 0.000 0.235 372 R C 1.798 178.052 176.300 -0.077 0.000 1.131 372 R CA 1.749 57.706 56.100 -0.239 0.000 0.960 372 R CB 0.021 30.231 30.300 -0.149 0.000 0.856 372 R HN 0.246 nan 8.270 nan 0.000 0.436 373 E N 0.236 120.374 120.200 -0.103 0.000 2.106 373 E HA -0.185 4.167 4.350 0.005 0.000 0.192 373 E C 1.921 178.504 176.600 -0.028 0.000 0.984 373 E CA 0.913 57.281 56.400 -0.052 0.000 0.806 373 E CB -0.076 29.586 29.700 -0.064 0.000 0.750 373 E HN 0.202 nan 8.360 nan 0.000 0.458 374 L N 1.663 122.860 121.223 -0.043 0.000 2.017 374 L HA -0.186 4.157 4.340 0.005 0.000 0.208 374 L C 2.220 179.105 176.870 0.026 0.000 1.073 374 L CA 1.924 56.756 54.840 -0.013 0.000 0.745 374 L CB -0.368 41.676 42.059 -0.025 0.000 0.894 374 L HN 0.061 nan 8.230 nan 0.000 0.432 375 E N -0.601 119.625 120.200 0.042 0.000 2.077 375 E HA -0.238 4.115 4.350 0.005 0.000 0.193 375 E C 2.056 178.704 176.600 0.080 0.000 0.989 375 E CA 1.168 57.620 56.400 0.088 0.000 0.800 375 E CB -0.157 29.634 29.700 0.152 0.000 0.746 375 E HN 0.622 nan 8.360 nan 0.000 0.452 376 A N 1.099 123.956 122.820 0.062 0.000 1.877 376 A HA -0.145 4.178 4.320 0.005 0.000 0.216 376 A C 2.218 179.834 177.584 0.053 0.000 1.186 376 A CA 1.127 53.195 52.037 0.052 0.000 0.620 376 A CB -0.670 18.351 19.000 0.035 0.000 0.822 376 A HN 0.316 nan 8.150 nan 0.000 0.443 377 L N -0.675 120.579 121.223 0.052 0.000 2.083 377 L HA -0.168 4.175 4.340 0.005 0.000 0.209 377 L C 2.558 179.502 176.870 0.123 0.000 1.083 377 L CA 0.850 55.731 54.840 0.068 0.000 0.752 377 L CB -0.481 41.610 42.059 0.054 0.000 0.899 377 L HN 0.388 nan 8.230 nan 0.000 0.433 378 L N -0.361 120.947 121.223 0.140 0.000 2.017 378 L HA -0.242 4.101 4.340 0.005 0.000 0.208 378 L C 2.658 179.645 176.870 0.194 0.000 1.073 378 L CA 1.509 56.493 54.840 0.239 0.000 0.745 378 L CB -0.437 41.723 42.059 0.169 0.000 0.894 378 L HN 0.203 nan 8.230 nan 0.000 0.432 379 K N -0.145 120.322 120.400 0.112 0.000 2.026 379 K HA -0.253 4.070 4.320 0.005 0.000 0.208 379 K C 2.038 178.656 176.600 0.031 0.000 1.048 379 K CA 1.650 57.976 56.287 0.066 0.000 0.929 379 K CB -0.194 32.338 32.500 0.052 0.000 0.713 379 K HN 0.272 nan 8.250 nan 0.000 0.439 380 E N 1.143 121.365 120.200 0.036 0.000 2.118 380 E HA -0.224 4.129 4.350 0.005 0.000 0.195 380 E C 1.389 177.976 176.600 -0.021 0.000 0.992 380 E CA 1.289 57.696 56.400 0.011 0.000 0.804 380 E CB 0.204 29.918 29.700 0.023 0.000 0.741 380 E HN 0.316 nan 8.360 nan 0.000 0.458 381 Q N -1.499 118.288 119.800 -0.021 0.000 2.247 381 Q HA 0.170 4.512 4.340 0.005 0.000 0.204 381 Q C 0.600 176.358 176.000 -0.403 0.000 0.872 381 Q CA 0.342 56.061 55.803 -0.140 0.000 0.951 381 Q CB 1.334 30.064 28.738 -0.013 0.000 1.099 381 Q HN 0.433 nan 8.270 nan 0.000 0.501 382 G N 0.740 109.387 108.800 -0.254 0.000 2.141 382 G HA2 -0.264 3.699 3.960 0.005 0.000 0.242 382 G HA3 -0.264 3.699 3.960 0.005 0.000 0.242 382 G C -0.182 174.547 174.900 -0.285 0.000 0.982 382 G CA -0.433 44.507 45.100 -0.267 0.000 0.662 382 G HN 0.300 nan 8.290 nan 0.000 0.527 383 F N 0.587 120.542 119.950 0.009 0.000 2.412 383 F HA 0.504 5.033 4.527 0.004 0.000 0.348 383 F C 1.813 177.622 175.800 0.015 0.000 1.102 383 F CA 0.259 58.266 58.000 0.011 0.000 1.196 383 F CB 1.469 40.475 39.000 0.011 0.000 1.144 383 F HN -0.009 nan 8.300 nan 0.000 0.541 384 G N 1.679 110.602 108.800 0.204 0.000 2.448 384 G HA2 0.352 4.314 3.960 0.005 0.000 0.218 384 G HA3 0.352 4.314 3.960 0.005 0.000 0.218 384 G C 0.500 175.470 174.900 0.117 0.000 1.135 384 G CA 0.696 45.869 45.100 0.122 0.000 0.784 384 G HN 0.970 nan 8.290 nan 0.000 0.543 385 G N -1.989 106.890 108.800 0.132 0.000 2.548 385 G HA2 0.346 4.309 3.960 0.005 0.000 0.301 385 G HA3 0.346 4.309 3.960 0.005 0.000 0.301 385 G C 0.444 175.362 174.900 0.030 0.000 1.349 385 G CA 0.208 45.357 45.100 0.082 0.000 0.792 385 G HN 0.053 nan 8.290 nan 0.000 0.481 386 V N 0.323 120.236 119.914 -0.001 0.000 2.324 386 V HA -0.179 3.944 4.120 0.005 0.000 0.250 386 V C 3.139 179.171 176.094 -0.104 0.000 1.060 386 V CA 2.950 65.210 62.300 -0.068 0.000 1.042 386 V CB -0.908 30.896 31.823 -0.032 0.000 0.650 386 V HN 0.848 nan 8.190 nan 0.000 0.450 387 T N -0.448 114.080 114.554 -0.044 0.000 2.759 387 T HA -0.215 4.138 4.350 0.005 0.000 0.269 387 T C 1.589 176.261 174.700 -0.046 0.000 1.042 387 T CA 1.700 63.777 62.100 -0.039 0.000 1.140 387 T CB -0.408 68.460 68.868 -0.000 0.000 0.864 387 T HN 0.550 nan 8.240 nan 0.000 0.455 388 D N 1.232 121.621 120.400 -0.018 0.000 2.219 388 D HA 0.021 4.664 4.640 0.005 0.000 0.205 388 D C 2.117 178.357 176.300 -0.100 0.000 0.970 388 D CA 0.920 54.947 54.000 0.045 0.000 0.851 388 D CB -0.110 40.815 40.800 0.210 0.000 0.943 388 D HN 0.462 nan 8.370 nan 0.000 0.488 389 A N 0.562 123.108 122.820 -0.457 0.000 2.132 389 A HA 0.091 4.414 4.320 0.005 0.000 0.213 389 A C 1.277 178.599 177.584 -0.436 0.000 1.154 389 A CA -0.232 51.232 52.037 -0.956 0.000 0.753 389 A CB -0.149 18.069 19.000 -1.303 0.000 0.826 389 A HN 0.103 nan 8.150 nan 0.000 0.469 390 I N 0.756 121.174 120.570 -0.253 0.000 2.664 390 I HA 0.188 4.361 4.170 0.005 0.000 0.284 390 I C 1.555 177.568 176.117 -0.173 0.000 1.154 390 I CA 1.213 62.401 61.300 -0.187 0.000 1.402 390 I CB -0.039 37.898 38.000 -0.104 0.000 1.395 390 I HN 0.455 nan 8.210 nan 0.000 0.545 391 G N 4.541 113.152 108.800 -0.314 0.000 2.162 391 G HA2 -0.355 3.607 3.960 0.005 0.000 0.260 391 G HA3 -0.355 3.607 3.960 0.005 0.000 0.260 391 G C 1.134 176.014 174.900 -0.033 0.000 0.976 391 G CA 0.478 45.335 45.100 -0.406 0.000 0.655 391 G HN 0.855 nan 8.290 nan 0.000 0.533 392 A N 0.179 122.983 122.820 -0.027 0.000 1.986 392 A HA -0.016 4.307 4.320 0.005 0.000 0.220 392 A C 1.992 179.635 177.584 0.099 0.000 1.171 392 A CA 2.349 54.438 52.037 0.085 0.000 0.640 392 A CB -0.359 18.733 19.000 0.154 0.000 0.811 392 A HN 0.419 nan 8.150 nan 0.000 0.451 393 D N -0.862 119.566 120.400 0.047 0.000 2.218 393 D HA -0.111 4.532 4.640 0.005 0.000 0.204 393 D C 1.487 177.751 176.300 -0.059 0.000 0.976 393 D CA 1.013 54.994 54.000 -0.031 0.000 0.853 393 D CB -0.426 40.292 40.800 -0.138 0.000 0.939 393 D HN 0.676 nan 8.370 nan 0.000 0.481 394 H N -0.366 118.710 119.070 0.011 0.000 2.551 394 H HA 0.184 4.742 4.556 0.005 0.000 0.266 394 H C 0.990 176.360 175.328 0.070 0.000 0.977 394 H CA 0.405 56.491 56.048 0.063 0.000 1.163 394 H CB 0.608 30.462 29.762 0.152 0.000 1.381 394 H HN 0.080 nan 8.280 nan 0.000 0.581 395 R N 1.184 121.781 120.500 0.162 0.000 2.507 395 R HA 0.146 4.489 4.340 0.005 0.000 0.298 395 R C 0.366 176.711 176.300 0.076 0.000 0.999 395 R CA -0.156 56.016 56.100 0.119 0.000 1.082 395 R CB 0.740 31.113 30.300 0.121 0.000 1.246 395 R HN 0.162 nan 8.270 nan 0.000 0.553 396 R N 0.000 120.534 120.500 0.057 0.000 2.786 396 R HA 0.000 4.343 4.340 0.005 0.000 0.208 396 R CA 0.000 56.120 56.100 0.033 0.000 0.921 396 R CB 0.000 30.311 30.300 0.018 0.000 0.687 396 R HN 0.000 nan 8.270 nan 0.000 0.535