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 1tad_1_B DATA FIRST_RESID 27 DATA SEQUENCE ARTVKLLLLG AGESGKSTIV KQMKIIHQDG YSLEECLEFI AIIYGNTLQS DATA SEQUENCE ILAIVRAMTT LNIQYGDSAR QDDARKLMHM ADTIEEGTMP KEMSDIIQRL DATA SEQUENCE WKDSGIQACF DRASEYQLND SAGYYLSDLE RLVTPGYVPT EQDVLRSRVK DATA SEQUENCE TTGIIETQFS FKDLNFRMFD VGGQRSERKK WIHCFEGVTC IIFIAALSAY DATA SEQUENCE DMVLVEDDEV NRMHESLHLF NSICNHRYFA TTSIVLFLNK KDVFSEKIKK DATA SEQUENCE AHLSICFPDY NGPNTYEDAG NYIKVQFLEL NMRRDVKEIY SHMTCATDTQ DATA SEQUENCE NVKFVFDAVT DIIIKE 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.546 177.584 -0.064 0.000 1.274 27 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 27 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 28 R N 2.186 122.633 120.500 -0.088 0.000 2.401 28 R HA 0.426 4.765 4.340 -0.001 0.000 0.299 28 R C -0.998 175.210 176.300 -0.153 0.000 1.064 28 R CA 0.545 56.580 56.100 -0.108 0.000 1.000 28 R CB 0.201 30.430 30.300 -0.119 0.000 0.973 28 R HN 0.509 nan 8.270 nan 0.000 0.438 29 T N 3.585 118.062 114.554 -0.129 0.000 2.817 29 T HA 0.268 4.618 4.350 -0.001 0.000 0.293 29 T C -0.366 174.222 174.700 -0.186 0.000 0.964 29 T CA -0.383 61.628 62.100 -0.147 0.000 1.085 29 T CB 1.380 70.202 68.868 -0.076 0.000 0.921 29 T HN 0.274 nan 8.240 nan 0.000 0.502 30 V N 4.197 123.942 119.914 -0.282 0.000 2.444 30 V HA 0.407 4.526 4.120 -0.001 0.000 0.294 30 V C 0.116 176.134 176.094 -0.128 0.000 1.022 30 V CA -0.948 61.180 62.300 -0.286 0.000 0.850 30 V CB 1.652 33.098 31.823 -0.629 0.000 0.992 30 V HN 0.743 nan 8.190 nan 0.000 0.426 31 K N 5.507 125.905 120.400 -0.004 0.000 2.264 31 K HA 0.580 4.900 4.320 -0.001 0.000 0.277 31 K C -1.133 175.549 176.600 0.137 0.000 1.067 31 K CA -0.420 55.947 56.287 0.134 0.000 0.900 31 K CB 0.940 33.547 32.500 0.180 0.000 1.124 31 K HN 0.667 nan 8.250 nan 0.000 0.469 32 L N 5.427 126.754 121.223 0.174 0.000 2.322 32 L HA 0.440 4.779 4.340 -0.001 0.000 0.281 32 L C -1.506 175.463 176.870 0.165 0.000 1.014 32 L CA -1.087 53.847 54.840 0.157 0.000 0.815 32 L CB 1.140 43.341 42.059 0.237 0.000 1.247 32 L HN 0.589 nan 8.230 nan 0.000 0.421 33 L N 5.382 126.645 121.223 0.067 0.000 2.313 33 L HA 0.485 4.824 4.340 -0.001 0.000 0.283 33 L C -0.777 176.049 176.870 -0.074 0.000 1.013 33 L CA -0.077 54.775 54.840 0.020 0.000 0.816 33 L CB 1.644 43.669 42.059 -0.057 0.000 1.236 33 L HN 0.536 nan 8.230 nan 0.000 0.419 34 L N 6.002 127.174 121.223 -0.086 0.000 2.262 34 L HA 0.497 4.837 4.340 -0.001 0.000 0.288 34 L C -0.815 175.911 176.870 -0.240 0.000 1.035 34 L CA -0.188 54.563 54.840 -0.148 0.000 0.820 34 L CB 0.676 42.673 42.059 -0.103 0.000 1.204 34 L HN 0.504 nan 8.230 nan 0.000 0.424 35 L N 3.118 124.176 121.223 -0.275 0.000 2.323 35 L HA 0.960 5.300 4.340 -0.001 0.000 0.265 35 L C 0.124 176.709 176.870 -0.474 0.000 1.012 35 L CA -0.790 53.828 54.840 -0.369 0.000 0.820 35 L CB 2.181 44.112 42.059 -0.213 0.000 1.334 35 L HN 0.644 nan 8.230 nan 0.000 0.427 36 G N 0.115 108.732 108.800 -0.304 0.000 2.358 36 G HA2 0.455 4.415 3.960 -0.001 0.000 0.303 36 G HA3 0.455 4.415 3.960 -0.001 0.000 0.303 36 G C -1.460 173.485 174.900 0.076 0.000 1.537 36 G CA -0.169 44.646 45.100 -0.475 0.000 0.928 36 G HN 0.802 nan 8.290 nan 0.000 0.656 37 A N -0.347 122.527 122.820 0.090 0.000 2.346 37 A HA 0.759 5.079 4.320 -0.001 0.000 0.255 37 A C 1.393 179.049 177.584 0.121 0.000 1.113 37 A CA 0.684 52.824 52.037 0.173 0.000 0.798 37 A CB -0.136 18.970 19.000 0.176 0.000 1.073 37 A HN 2.367 nan 8.150 nan 0.000 0.502 38 G N -1.071 107.799 108.800 0.117 0.000 2.321 38 G HA2 0.364 4.324 3.960 -0.001 0.000 0.237 38 G HA3 0.364 4.324 3.960 -0.001 0.000 0.237 38 G C 0.221 175.162 174.900 0.067 0.000 1.282 38 G CA 0.701 45.857 45.100 0.093 0.000 0.886 38 G HN 0.992 nan 8.290 nan 0.000 0.528 39 E N -0.027 120.209 120.200 0.060 0.000 3.370 39 E HA -0.323 4.027 4.350 -0.001 0.000 0.291 39 E C 1.907 178.526 176.600 0.031 0.000 0.916 39 E CA 0.879 57.305 56.400 0.045 0.000 0.981 39 E CB -1.491 28.235 29.700 0.042 0.000 1.498 39 E HN 0.705 nan 8.360 nan 0.000 0.452 40 S N -1.083 114.630 115.700 0.022 0.000 2.428 40 S HA 0.091 4.561 4.470 -0.001 0.000 0.230 40 S C 1.661 176.261 174.600 0.000 0.000 1.014 40 S CA 0.892 59.093 58.200 0.002 0.000 0.957 40 S CB 0.659 63.835 63.200 -0.039 0.000 0.784 40 S HN 0.918 nan 8.310 nan 0.000 0.499 41 G N 0.710 109.513 108.800 0.003 0.000 2.234 41 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.153 41 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.153 41 G C 0.643 175.547 174.900 0.008 0.000 1.013 41 G CA 0.077 45.183 45.100 0.010 0.000 0.712 41 G HN 0.408 nan 8.290 nan 0.000 0.491 42 K N 0.793 121.187 120.400 -0.010 0.000 2.001 42 K HA -0.068 4.251 4.320 -0.001 0.000 0.214 42 K C 2.528 179.125 176.600 -0.006 0.000 1.050 42 K CA 1.839 58.112 56.287 -0.024 0.000 0.934 42 K CB -0.290 32.186 32.500 -0.040 0.000 0.718 42 K HN 0.244 nan 8.250 nan 0.000 0.443 43 S N 0.479 116.186 115.700 0.012 0.000 2.419 43 S HA -0.099 4.370 4.470 -0.001 0.000 0.233 43 S C 1.923 176.533 174.600 0.017 0.000 1.016 43 S CA 1.500 59.715 58.200 0.025 0.000 0.974 43 S CB -0.288 62.942 63.200 0.049 0.000 0.786 43 S HN 0.357 nan 8.310 nan 0.000 0.492 44 T N 2.590 117.148 114.554 0.007 0.000 2.777 44 T HA 0.045 4.394 4.350 -0.001 0.000 0.266 44 T C 1.684 176.369 174.700 -0.024 0.000 1.040 44 T CA 0.749 62.841 62.100 -0.013 0.000 1.141 44 T CB -0.196 68.659 68.868 -0.023 0.000 0.868 44 T HN 0.263 nan 8.240 nan 0.000 0.444 45 I N 1.292 121.857 120.570 -0.008 0.000 2.286 45 I HA -0.094 4.075 4.170 -0.001 0.000 0.248 45 I C 2.512 178.582 176.117 -0.080 0.000 1.115 45 I CA 0.959 62.250 61.300 -0.015 0.000 1.392 45 I CB -1.287 36.742 38.000 0.049 0.000 1.065 45 I HN 0.132 nan 8.210 nan 0.000 0.418 46 V N 1.150 121.030 119.914 -0.057 0.000 2.343 46 V HA -0.274 3.845 4.120 -0.001 0.000 0.247 46 V C 2.507 178.551 176.094 -0.084 0.000 1.051 46 V CA 1.667 63.924 62.300 -0.072 0.000 1.036 46 V CB -0.726 31.081 31.823 -0.025 0.000 0.654 46 V HN 0.400 nan 8.190 nan 0.000 0.451 47 K N -0.463 119.920 120.400 -0.028 0.000 2.057 47 K HA -0.193 4.127 4.320 -0.001 0.000 0.207 47 K C 2.305 178.878 176.600 -0.046 0.000 1.049 47 K CA 1.281 57.585 56.287 0.029 0.000 0.931 47 K CB -0.227 32.308 32.500 0.059 0.000 0.714 47 K HN 0.438 nan 8.250 nan 0.000 0.440 48 Q N -0.003 119.729 119.800 -0.115 0.000 2.170 48 Q HA -0.082 4.257 4.340 -0.001 0.000 0.203 48 Q C 2.079 177.883 176.000 -0.328 0.000 0.976 48 Q CA 1.048 56.738 55.803 -0.188 0.000 0.858 48 Q CB -0.097 28.535 28.738 -0.176 0.000 0.907 48 Q HN 0.353 nan 8.270 nan 0.000 0.433 49 M N 0.571 119.940 119.600 -0.385 0.000 2.159 49 M HA -0.141 4.338 4.480 -0.001 0.000 0.263 49 M C 2.082 178.056 176.300 -0.543 0.000 1.063 49 M CA 1.353 56.283 55.300 -0.617 0.000 1.110 49 M CB -0.851 31.356 32.600 -0.655 0.000 1.374 49 M HN 0.133 nan 8.290 nan 0.000 0.411 50 K N 0.697 120.883 120.400 -0.357 0.000 2.025 50 K HA -0.097 4.222 4.320 -0.001 0.000 0.207 50 K C 1.896 178.311 176.600 -0.309 0.000 1.049 50 K CA 1.174 57.264 56.287 -0.329 0.000 0.933 50 K CB -0.059 32.222 32.500 -0.366 0.000 0.714 50 K HN 0.230 nan 8.250 nan 0.000 0.438 51 I N 0.789 121.218 120.570 -0.235 0.000 2.179 51 I HA -0.275 3.895 4.170 -0.001 0.000 0.242 51 I C 2.224 178.177 176.117 -0.273 0.000 1.088 51 I CA 1.266 62.463 61.300 -0.171 0.000 1.357 51 I CB -0.143 37.802 38.000 -0.092 0.000 1.051 51 I HN 0.193 nan 8.210 nan 0.000 0.409 52 I N -0.403 119.911 120.570 -0.427 0.000 2.296 52 I HA -0.213 3.956 4.170 -0.001 0.000 0.242 52 I C 1.613 177.275 176.117 -0.759 0.000 1.087 52 I CA 1.389 62.307 61.300 -0.637 0.000 1.393 52 I CB -0.304 37.154 38.000 -0.904 0.000 1.093 52 I HN 0.210 nan 8.210 nan 0.000 0.421 53 H N -0.648 118.086 119.070 -0.560 0.000 2.542 53 H HA 0.300 4.856 4.556 -0.001 0.000 0.283 53 H C 0.335 175.464 175.328 -0.332 0.000 1.059 53 H CA -0.199 55.522 56.048 -0.544 0.000 1.162 53 H CB 0.468 29.612 29.762 -1.029 0.000 1.539 53 H HN 0.334 nan 8.280 nan 0.000 0.543 54 Q N -0.585 119.085 119.800 -0.216 0.000 3.323 54 Q HA 0.162 4.501 4.340 -0.001 0.000 0.329 54 Q C 0.031 175.957 176.000 -0.124 0.000 0.939 54 Q CA -0.796 54.928 55.803 -0.131 0.000 0.828 54 Q CB 1.083 29.726 28.738 -0.158 0.000 1.564 54 Q HN 0.171 nan 8.270 nan 0.000 0.463 55 D N -0.008 120.323 120.400 -0.115 0.000 2.340 55 D HA 0.173 4.812 4.640 -0.001 0.000 0.220 55 D C 0.631 176.864 176.300 -0.112 0.000 1.039 55 D CA 0.929 54.873 54.000 -0.094 0.000 0.866 55 D CB 0.378 41.137 40.800 -0.069 0.000 0.913 55 D HN 0.674 nan 8.370 nan 0.000 0.523 56 G N 0.561 109.259 108.800 -0.169 0.000 2.693 56 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.226 56 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.226 56 G C -0.890 173.884 174.900 -0.210 0.000 1.354 56 G CA -0.806 44.204 45.100 -0.149 0.000 0.873 56 G HN 0.185 nan 8.290 nan 0.000 0.562 57 Y N 1.238 121.496 120.300 -0.070 0.000 2.308 57 Y HA 0.548 5.098 4.550 -0.001 0.000 0.329 57 Y C 1.314 177.194 175.900 -0.034 0.000 1.111 57 Y CA 0.210 58.284 58.100 -0.043 0.000 1.179 57 Y CB 1.712 40.137 38.460 -0.058 0.000 1.201 57 Y HN 0.891 nan 8.280 nan 0.000 0.483 58 S N 2.480 118.248 115.700 0.114 0.000 2.672 58 S HA 0.196 4.665 4.470 -0.001 0.000 0.276 58 S C 0.863 175.510 174.600 0.080 0.000 1.207 58 S CA -0.846 57.391 58.200 0.062 0.000 1.002 58 S CB 1.140 64.357 63.200 0.029 0.000 0.998 58 S HN 0.747 nan 8.310 nan 0.000 0.542 59 L N 0.956 122.201 121.223 0.036 0.000 2.013 59 L HA -0.088 4.251 4.340 -0.001 0.000 0.212 59 L C 2.204 179.089 176.870 0.026 0.000 1.073 59 L CA 2.126 56.976 54.840 0.016 0.000 0.753 59 L CB -1.254 40.803 42.059 -0.004 0.000 0.890 59 L HN 0.825 nan 8.230 nan 0.000 0.432 60 E N 0.049 120.267 120.200 0.029 0.000 2.077 60 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 60 E C 2.137 178.770 176.600 0.056 0.000 0.989 60 E CA 1.674 58.089 56.400 0.025 0.000 0.800 60 E CB -0.227 29.481 29.700 0.014 0.000 0.746 60 E HN 0.644 nan 8.360 nan 0.000 0.452 61 E N -0.384 119.883 120.200 0.112 0.000 2.072 61 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 61 E C 2.101 178.893 176.600 0.320 0.000 0.985 61 E CA 1.140 57.668 56.400 0.214 0.000 0.801 61 E CB -0.188 29.697 29.700 0.307 0.000 0.750 61 E HN 0.270 nan 8.360 nan 0.000 0.452 62 C N 0.871 120.315 119.300 0.240 0.000 2.429 62 C HA -0.113 4.346 4.460 -0.001 0.000 0.277 62 C C 2.579 177.648 174.990 0.131 0.000 1.262 62 C CA 0.477 59.594 59.018 0.164 0.000 1.733 62 C CB -0.934 26.796 27.740 -0.016 0.000 2.010 62 C HN 0.403 nan 8.230 nan 0.000 0.483 63 L N 0.710 121.955 121.223 0.037 0.000 2.127 63 L HA -0.151 4.188 4.340 -0.001 0.000 0.211 63 L C 2.633 179.481 176.870 -0.037 0.000 1.089 63 L CA 1.236 56.059 54.840 -0.028 0.000 0.757 63 L CB -0.763 41.274 42.059 -0.036 0.000 0.899 63 L HN 0.357 nan 8.230 nan 0.000 0.434 64 E N -0.002 120.173 120.200 -0.043 0.000 2.204 64 E HA -0.183 4.167 4.350 -0.001 0.000 0.195 64 E C 1.992 178.423 176.600 -0.283 0.000 0.990 64 E CA 1.292 57.584 56.400 -0.180 0.000 0.821 64 E CB -0.231 29.305 29.700 -0.272 0.000 0.750 64 E HN 0.491 nan 8.360 nan 0.000 0.477 65 F N 0.322 120.218 119.950 -0.090 0.000 2.661 65 F HA 0.062 4.588 4.527 -0.001 0.000 0.298 65 F C 2.124 177.829 175.800 -0.157 0.000 1.137 65 F CA 0.130 58.067 58.000 -0.105 0.000 1.454 65 F CB -0.266 38.666 39.000 -0.112 0.000 1.103 65 F HN -0.049 nan 8.300 nan 0.000 0.577 66 I N 0.036 120.563 120.570 -0.072 0.000 2.127 66 I HA -0.351 3.818 4.170 -0.001 0.000 0.241 66 I C 2.697 178.589 176.117 -0.375 0.000 1.075 66 I CA 1.419 62.556 61.300 -0.271 0.000 1.334 66 I CB -0.789 37.050 38.000 -0.268 0.000 1.040 66 I HN 0.117 nan 8.210 nan 0.000 0.405 67 A N 0.967 123.673 122.820 -0.191 0.000 1.972 67 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 67 A C 2.217 179.763 177.584 -0.064 0.000 1.169 67 A CA 1.393 53.375 52.037 -0.092 0.000 0.635 67 A CB -0.565 18.402 19.000 -0.055 0.000 0.810 67 A HN 0.337 nan 8.150 nan 0.000 0.446 68 I N -0.100 120.424 120.570 -0.077 0.000 2.202 68 I HA -0.195 3.975 4.170 -0.001 0.000 0.242 68 I C 2.431 178.521 176.117 -0.045 0.000 1.091 68 I CA 1.137 62.420 61.300 -0.027 0.000 1.368 68 I CB -1.326 36.688 38.000 0.024 0.000 1.058 68 I HN 0.292 nan 8.210 nan 0.000 0.410 69 I N -0.161 120.339 120.570 -0.116 0.000 2.179 69 I HA -0.345 3.824 4.170 -0.001 0.000 0.242 69 I C 2.612 178.586 176.117 -0.238 0.000 1.088 69 I CA 1.487 62.587 61.300 -0.333 0.000 1.357 69 I CB -0.535 37.265 38.000 -0.334 0.000 1.051 69 I HN 0.107 nan 8.210 nan 0.000 0.409 70 Y N 1.044 121.237 120.300 -0.177 0.000 2.274 70 Y HA -0.107 4.442 4.550 -0.001 0.000 0.290 70 Y C 2.579 178.410 175.900 -0.116 0.000 1.145 70 Y CA 0.834 58.843 58.100 -0.151 0.000 1.203 70 Y CB -1.571 36.837 38.460 -0.086 0.000 0.984 70 Y HN 0.130 nan 8.280 nan 0.000 0.533 71 G N -0.312 108.530 108.800 0.071 0.000 2.404 71 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.215 71 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.215 71 G C 1.584 176.498 174.900 0.025 0.000 1.174 71 G CA 0.848 45.970 45.100 0.038 0.000 0.780 71 G HN 0.435 nan 8.290 nan 0.000 0.537 72 N N -0.065 118.637 118.700 0.003 0.000 2.069 72 N HA -0.116 4.623 4.740 -0.001 0.000 0.191 72 N C 2.315 177.855 175.510 0.050 0.000 1.031 72 N CA 1.589 54.666 53.050 0.046 0.000 0.852 72 N CB -0.196 38.336 38.487 0.075 0.000 1.018 72 N HN 0.200 nan 8.380 nan 0.000 0.423 73 T N 1.594 116.124 114.554 -0.040 0.000 2.684 73 T HA -0.136 4.213 4.350 -0.001 0.000 0.267 73 T C 1.889 176.583 174.700 -0.010 0.000 1.036 73 T CA 0.823 62.905 62.100 -0.030 0.000 1.148 73 T CB -0.328 68.478 68.868 -0.104 0.000 0.863 73 T HN 0.117 nan 8.240 nan 0.000 0.436 74 L N 1.096 122.314 121.223 -0.009 0.000 2.056 74 L HA -0.032 4.308 4.340 -0.001 0.000 0.207 74 L C 2.361 179.249 176.870 0.031 0.000 1.078 74 L CA 1.699 56.537 54.840 -0.002 0.000 0.749 74 L CB -0.758 41.295 42.059 -0.009 0.000 0.901 74 L HN 0.073 nan 8.230 nan 0.000 0.433 75 Q N -0.597 119.232 119.800 0.047 0.000 2.167 75 Q HA -0.104 4.236 4.340 -0.001 0.000 0.202 75 Q C 2.343 178.402 176.000 0.098 0.000 0.970 75 Q CA 1.560 57.405 55.803 0.069 0.000 0.855 75 Q CB -0.488 28.293 28.738 0.072 0.000 0.911 75 Q HN 0.557 nan 8.270 nan 0.000 0.438 76 S N 1.159 116.924 115.700 0.107 0.000 2.343 76 S HA -0.142 4.327 4.470 -0.001 0.000 0.219 76 S C 1.933 176.628 174.600 0.157 0.000 1.033 76 S CA 1.086 59.374 58.200 0.147 0.000 1.014 76 S CB -0.330 62.951 63.200 0.136 0.000 0.915 76 S HN 0.283 nan 8.310 nan 0.000 0.435 77 I N 1.963 122.596 120.570 0.105 0.000 2.264 77 I HA -0.127 4.043 4.170 -0.001 0.000 0.248 77 I C 1.892 178.081 176.117 0.121 0.000 1.111 77 I CA 1.191 62.563 61.300 0.122 0.000 1.382 77 I CB -0.381 37.663 38.000 0.073 0.000 1.060 77 I HN 0.244 nan 8.210 nan 0.000 0.418 78 L N -0.013 121.266 121.223 0.092 0.000 2.046 78 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 78 L C 2.673 179.592 176.870 0.081 0.000 1.077 78 L CA 1.445 56.331 54.840 0.077 0.000 0.747 78 L CB -0.999 41.096 42.059 0.060 0.000 0.896 78 L HN 0.328 nan 8.230 nan 0.000 0.432 79 A N 0.422 123.311 122.820 0.115 0.000 1.883 79 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 79 A C 2.183 179.802 177.584 0.058 0.000 1.186 79 A CA 1.670 53.785 52.037 0.130 0.000 0.624 79 A CB -0.699 18.448 19.000 0.245 0.000 0.822 79 A HN 0.369 nan 8.150 nan 0.000 0.444 80 I N -0.513 120.152 120.570 0.160 0.000 2.226 80 I HA -0.222 3.947 4.170 -0.001 0.000 0.245 80 I C 2.362 178.473 176.117 -0.011 0.000 1.100 80 I CA 1.134 62.504 61.300 0.116 0.000 1.374 80 I CB -0.485 37.697 38.000 0.304 0.000 1.057 80 I HN 0.154 nan 8.210 nan 0.000 0.413 81 V N 1.115 121.062 119.914 0.054 0.000 2.255 81 V HA -0.302 3.817 4.120 -0.001 0.000 0.247 81 V C 2.621 178.702 176.094 -0.021 0.000 1.051 81 V CA 1.983 64.318 62.300 0.059 0.000 1.018 81 V CB -0.758 31.131 31.823 0.110 0.000 0.641 81 V HN 0.388 nan 8.190 nan 0.000 0.445 82 R N 0.156 120.632 120.500 -0.041 0.000 2.091 82 R HA -0.143 4.197 4.340 -0.001 0.000 0.238 82 R C 2.397 178.603 176.300 -0.156 0.000 1.136 82 R CA 1.487 57.546 56.100 -0.069 0.000 0.959 82 R CB -0.697 29.574 30.300 -0.047 0.000 0.856 82 R HN 0.538 nan 8.270 nan 0.000 0.437 83 A N 1.123 123.760 122.820 -0.305 0.000 2.024 83 A HA -0.154 4.165 4.320 -0.001 0.000 0.220 83 A C 2.110 179.517 177.584 -0.296 0.000 1.164 83 A CA 1.186 52.937 52.037 -0.477 0.000 0.643 83 A CB -0.324 17.951 19.000 -1.209 0.000 0.806 83 A HN 0.133 nan 8.150 nan 0.000 0.451 84 M N -0.391 119.068 119.600 -0.235 0.000 2.108 84 M HA -0.124 4.355 4.480 -0.001 0.000 0.261 84 M C 2.172 178.365 176.300 -0.177 0.000 1.066 84 M CA 2.178 57.337 55.300 -0.236 0.000 1.107 84 M CB -1.915 30.477 32.600 -0.345 0.000 1.356 84 M HN 0.469 nan 8.290 nan 0.000 0.406 85 T N 0.347 114.823 114.554 -0.130 0.000 2.698 85 T HA -0.099 4.250 4.350 -0.001 0.000 0.260 85 T C 1.865 176.521 174.700 -0.074 0.000 1.044 85 T CA 2.296 64.348 62.100 -0.081 0.000 1.149 85 T CB -0.666 68.174 68.868 -0.046 0.000 0.864 85 T HN 0.595 nan 8.240 nan 0.000 0.419 86 T N 1.247 115.750 114.554 -0.085 0.000 2.759 86 T HA -0.055 4.294 4.350 -0.001 0.000 0.269 86 T C 1.708 176.373 174.700 -0.058 0.000 1.042 86 T CA 0.944 63.005 62.100 -0.064 0.000 1.140 86 T CB -0.537 68.291 68.868 -0.067 0.000 0.864 86 T HN 0.103 nan 8.240 nan 0.000 0.455 87 L N 1.534 122.707 121.223 -0.082 0.000 2.558 87 L HA 0.372 4.711 4.340 -0.001 0.000 0.225 87 L C 0.966 177.803 176.870 -0.055 0.000 1.128 87 L CA 0.346 55.153 54.840 -0.056 0.000 0.868 87 L CB -1.281 40.745 42.059 -0.054 0.000 1.006 87 L HN 0.458 nan 8.230 nan 0.000 0.454 88 N N 0.593 119.253 118.700 -0.067 0.000 2.746 88 N HA -0.218 4.521 4.740 -0.001 0.000 0.250 88 N C -0.723 174.742 175.510 -0.075 0.000 1.055 88 N CA 0.267 53.281 53.050 -0.061 0.000 0.699 88 N CB -0.977 37.488 38.487 -0.038 0.000 0.919 88 N HN 0.053 nan 8.380 nan 0.000 0.548 89 I N 0.992 121.494 120.570 -0.114 0.000 2.359 89 I HA 0.273 4.443 4.170 -0.001 0.000 0.294 89 I C 0.750 176.752 176.117 -0.191 0.000 0.987 89 I CA -0.449 60.772 61.300 -0.131 0.000 1.225 89 I CB 1.593 39.508 38.000 -0.140 0.000 1.366 89 I HN 0.183 nan 8.210 nan 0.000 0.466 90 Q N 4.540 124.256 119.800 -0.140 0.000 2.227 90 Q HA 0.359 4.698 4.340 -0.001 0.000 0.245 90 Q C -0.904 175.007 176.000 -0.147 0.000 0.926 90 Q CA -0.637 55.092 55.803 -0.123 0.000 0.895 90 Q CB 1.271 29.990 28.738 -0.032 0.000 1.230 90 Q HN 0.305 nan 8.270 nan 0.000 0.450 91 Y N -0.523 119.772 120.300 -0.008 0.000 2.336 91 Y HA 0.146 4.695 4.550 -0.001 0.000 0.331 91 Y C 1.671 177.564 175.900 -0.012 0.000 1.211 91 Y CA 0.691 58.786 58.100 -0.009 0.000 1.346 91 Y CB 0.670 39.126 38.460 -0.006 0.000 1.271 91 Y HN 0.812 nan 8.280 nan 0.000 0.538 92 G N 0.465 109.360 108.800 0.158 0.000 2.471 92 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.219 92 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.219 92 G C -0.130 174.813 174.900 0.072 0.000 1.125 92 G CA 0.678 45.824 45.100 0.076 0.000 0.775 92 G HN 0.567 nan 8.290 nan 0.000 0.548 93 D N -0.887 119.571 120.400 0.096 0.000 2.736 93 D HA 0.203 4.843 4.640 -0.001 0.000 0.243 93 D C 1.384 177.699 176.300 0.026 0.000 1.304 93 D CA -0.066 53.959 54.000 0.040 0.000 0.934 93 D CB 1.664 42.466 40.800 0.004 0.000 1.382 93 D HN 0.048 nan 8.370 nan 0.000 0.571 94 S N 2.066 117.782 115.700 0.026 0.000 2.465 94 S HA -0.158 4.311 4.470 -0.001 0.000 0.241 94 S C 1.903 176.455 174.600 -0.081 0.000 1.000 94 S CA 0.895 59.098 58.200 0.006 0.000 0.964 94 S CB -0.093 63.121 63.200 0.022 0.000 0.763 94 S HN 0.472 nan 8.310 nan 0.000 0.512 95 A N 2.348 125.117 122.820 -0.084 0.000 2.070 95 A HA -0.034 4.286 4.320 -0.001 0.000 0.220 95 A C 2.246 179.719 177.584 -0.185 0.000 1.159 95 A CA 0.835 52.811 52.037 -0.102 0.000 0.656 95 A CB -0.421 18.537 19.000 -0.070 0.000 0.800 95 A HN 0.389 nan 8.150 nan 0.000 0.453 96 R N -0.086 120.230 120.500 -0.306 0.000 2.189 96 R HA -0.104 4.235 4.340 -0.001 0.000 0.223 96 R C 1.981 177.850 176.300 -0.717 0.000 1.092 96 R CA 1.243 57.021 56.100 -0.537 0.000 0.989 96 R CB -0.601 29.239 30.300 -0.766 0.000 0.876 96 R HN 0.765 nan 8.270 nan 0.000 0.457 97 Q N 0.475 119.932 119.800 -0.572 0.000 2.061 97 Q HA -0.162 4.178 4.340 -0.001 0.000 0.204 97 Q C 1.439 177.344 176.000 -0.160 0.000 0.984 97 Q CA 1.503 57.124 55.803 -0.303 0.000 0.846 97 Q CB -0.050 28.639 28.738 -0.082 0.000 0.902 97 Q HN 0.308 nan 8.270 nan 0.000 0.421 98 D N 0.474 120.794 120.400 -0.132 0.000 2.144 98 D HA -0.128 4.511 4.640 -0.001 0.000 0.200 98 D C 1.340 177.596 176.300 -0.073 0.000 0.978 98 D CA 0.958 54.911 54.000 -0.077 0.000 0.833 98 D CB -0.111 40.652 40.800 -0.062 0.000 0.961 98 D HN 0.197 nan 8.370 nan 0.000 0.470 99 D N 0.741 121.074 120.400 -0.112 0.000 2.097 99 D HA -0.100 4.539 4.640 -0.001 0.000 0.195 99 D C 2.062 178.331 176.300 -0.053 0.000 0.989 99 D CA 1.154 55.104 54.000 -0.083 0.000 0.827 99 D CB -0.272 40.464 40.800 -0.107 0.000 0.966 99 D HN 0.110 nan 8.370 nan 0.000 0.456 100 A N 0.812 123.586 122.820 -0.076 0.000 1.877 100 A HA -0.197 4.123 4.320 -0.001 0.000 0.216 100 A C 2.222 179.823 177.584 0.028 0.000 1.186 100 A CA 1.647 53.690 52.037 0.011 0.000 0.620 100 A CB -0.414 18.633 19.000 0.078 0.000 0.822 100 A HN 0.017 nan 8.150 nan 0.000 0.443 101 R N -0.058 120.449 120.500 0.012 0.000 2.083 101 R HA -0.143 4.197 4.340 -0.001 0.000 0.237 101 R C 2.176 178.502 176.300 0.043 0.000 1.137 101 R CA 2.115 58.230 56.100 0.026 0.000 0.951 101 R CB -0.451 29.853 30.300 0.006 0.000 0.851 101 R HN 0.506 nan 8.270 nan 0.000 0.434 102 K N 0.048 120.465 120.400 0.030 0.000 2.026 102 K HA -0.106 4.213 4.320 -0.001 0.000 0.208 102 K C 1.842 178.480 176.600 0.063 0.000 1.048 102 K CA 1.383 57.704 56.287 0.056 0.000 0.929 102 K CB -0.686 31.828 32.500 0.024 0.000 0.713 102 K HN 0.145 nan 8.250 nan 0.000 0.439 103 L N 0.331 121.573 121.223 0.031 0.000 2.013 103 L HA -0.182 4.157 4.340 -0.001 0.000 0.212 103 L C 2.023 178.910 176.870 0.029 0.000 1.073 103 L CA 1.886 56.738 54.840 0.020 0.000 0.753 103 L CB -0.535 41.537 42.059 0.021 0.000 0.890 103 L HN 0.280 nan 8.230 nan 0.000 0.432 104 M N -1.147 118.484 119.600 0.052 0.000 2.108 104 M HA -0.253 4.226 4.480 -0.001 0.000 0.261 104 M C 2.445 178.790 176.300 0.075 0.000 1.066 104 M CA 2.014 57.349 55.300 0.058 0.000 1.107 104 M CB -1.781 30.858 32.600 0.065 0.000 1.356 104 M HN 0.503 nan 8.290 nan 0.000 0.406 105 H N 0.260 119.331 119.070 0.002 0.000 2.321 105 H HA 0.001 4.557 4.556 -0.001 0.000 0.300 105 H C 1.937 177.263 175.328 -0.003 0.000 1.087 105 H CA 1.967 58.015 56.048 -0.001 0.000 1.319 105 H CB -0.165 29.595 29.762 -0.004 0.000 1.379 105 H HN 0.278 nan 8.280 nan 0.000 0.501 106 M N -0.292 119.210 119.600 -0.163 0.000 2.213 106 M HA -0.142 4.337 4.480 -0.001 0.000 0.263 106 M C 2.595 178.802 176.300 -0.154 0.000 1.062 106 M CA 1.295 56.468 55.300 -0.211 0.000 1.105 106 M CB -0.293 32.249 32.600 -0.096 0.000 1.385 106 M HN 0.467 nan 8.290 nan 0.000 0.417 107 A N 1.728 124.496 122.820 -0.086 0.000 1.884 107 A HA -0.263 4.056 4.320 -0.001 0.000 0.219 107 A C 1.524 179.071 177.584 -0.063 0.000 1.197 107 A CA 2.550 54.556 52.037 -0.052 0.000 0.637 107 A CB -1.198 17.793 19.000 -0.015 0.000 0.827 107 A HN 0.710 nan 8.150 nan 0.000 0.450 108 D N -2.538 117.817 120.400 -0.076 0.000 2.355 108 D HA 0.042 4.682 4.640 -0.001 0.000 0.218 108 D C 1.358 177.593 176.300 -0.108 0.000 1.004 108 D CA 1.072 55.034 54.000 -0.063 0.000 0.880 108 D CB -0.140 40.646 40.800 -0.022 0.000 0.911 108 D HN 0.327 nan 8.370 nan 0.000 0.528 109 T N 0.757 115.194 114.554 -0.196 0.000 2.866 109 T HA 0.095 4.445 4.350 -0.001 0.000 0.250 109 T C 1.164 175.793 174.700 -0.119 0.000 1.033 109 T CA 0.251 62.222 62.100 -0.215 0.000 1.145 109 T CB -0.260 68.384 68.868 -0.373 0.000 0.866 109 T HN 0.321 nan 8.240 nan 0.000 0.434 110 I N 0.754 121.260 120.570 -0.107 0.000 2.938 110 I HA 0.255 4.425 4.170 -0.001 0.000 0.285 110 I C 0.391 176.482 176.117 -0.043 0.000 1.182 110 I CA -0.707 60.552 61.300 -0.068 0.000 1.388 110 I CB 0.427 38.387 38.000 -0.067 0.000 1.390 110 I HN 0.060 nan 8.210 nan 0.000 0.600 111 E N 4.123 124.306 120.200 -0.028 0.000 2.360 111 E HA 0.032 4.382 4.350 -0.001 0.000 0.269 111 E C -0.403 176.195 176.600 -0.003 0.000 1.022 111 E CA -0.521 55.871 56.400 -0.013 0.000 0.887 111 E CB 0.639 30.336 29.700 -0.005 0.000 0.990 111 E HN 0.577 nan 8.360 nan 0.000 0.426 112 E N 2.269 122.470 120.200 0.000 0.000 2.568 112 E HA -0.075 4.275 4.350 -0.001 0.000 0.262 112 E C 0.747 177.363 176.600 0.026 0.000 0.961 112 E CA 1.404 57.810 56.400 0.009 0.000 0.945 112 E CB 0.641 30.344 29.700 0.006 0.000 0.924 112 E HN 0.921 nan 8.360 nan 0.000 0.467 113 G N 2.843 111.669 108.800 0.044 0.000 2.184 113 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.264 113 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.264 113 G C 0.526 175.535 174.900 0.181 0.000 0.975 113 G CA 0.877 46.028 45.100 0.085 0.000 0.642 113 G HN 0.683 nan 8.290 nan 0.000 0.536 114 T N -2.936 111.688 114.554 0.117 0.000 2.936 114 T HA 0.760 5.110 4.350 -0.001 0.000 0.282 114 T C -0.065 174.591 174.700 -0.073 0.000 1.003 114 T CA -0.164 62.002 62.100 0.110 0.000 1.005 114 T CB 2.148 71.039 68.868 0.038 0.000 1.097 114 T HN 0.860 nan 8.240 nan 0.000 0.532 115 M N 2.618 122.050 119.600 -0.279 0.000 2.151 115 M HA 0.374 4.853 4.480 -0.001 0.000 0.229 115 M C -2.836 173.274 176.300 -0.317 0.000 1.029 115 M CA -2.136 52.889 55.300 -0.459 0.000 0.765 115 M CB 1.007 32.963 32.600 -1.074 0.000 1.969 115 M HN 0.478 nan 8.290 nan 0.000 0.352 116 P HA 0.171 nan 4.420 nan 0.000 0.272 116 P C 0.184 177.410 177.300 -0.123 0.000 1.223 116 P CA -0.070 62.957 63.100 -0.122 0.000 0.784 116 P CB 1.029 32.679 31.700 -0.083 0.000 0.923 117 K N 2.764 123.109 120.400 -0.092 0.000 2.032 117 K HA -0.253 4.066 4.320 -0.001 0.000 0.218 117 K C 1.893 178.450 176.600 -0.072 0.000 1.054 117 K CA 2.676 58.915 56.287 -0.079 0.000 0.941 117 K CB -0.744 31.723 32.500 -0.054 0.000 0.720 117 K HN 0.669 nan 8.250 nan 0.000 0.449 118 E N -0.190 119.975 120.200 -0.058 0.000 2.268 118 E HA -0.225 4.125 4.350 -0.001 0.000 0.195 118 E C 2.140 178.708 176.600 -0.054 0.000 0.995 118 E CA 1.298 57.669 56.400 -0.048 0.000 0.836 118 E CB -0.326 29.353 29.700 -0.034 0.000 0.763 118 E HN 0.540 nan 8.360 nan 0.000 0.491 119 M N 1.750 121.307 119.600 -0.073 0.000 2.160 119 M HA -0.128 4.352 4.480 -0.001 0.000 0.264 119 M C 2.283 178.530 176.300 -0.088 0.000 1.073 119 M CA 1.933 57.186 55.300 -0.078 0.000 1.142 119 M CB -0.038 32.502 32.600 -0.099 0.000 1.358 119 M HN 0.251 nan 8.290 nan 0.000 0.422 120 S N 0.063 115.693 115.700 -0.117 0.000 2.382 120 S HA -0.166 4.303 4.470 -0.001 0.000 0.228 120 S C 1.381 175.933 174.600 -0.080 0.000 1.027 120 S CA 1.514 59.639 58.200 -0.125 0.000 0.991 120 S CB -0.806 62.295 63.200 -0.166 0.000 0.823 120 S HN 0.493 nan 8.310 nan 0.000 0.469 121 D N 1.969 122.331 120.400 -0.064 0.000 2.097 121 D HA 0.012 4.652 4.640 -0.001 0.000 0.195 121 D C 1.944 178.227 176.300 -0.028 0.000 0.989 121 D CA 1.151 55.126 54.000 -0.042 0.000 0.827 121 D CB -0.450 40.327 40.800 -0.037 0.000 0.966 121 D HN 0.434 nan 8.370 nan 0.000 0.456 122 I N 0.819 121.371 120.570 -0.031 0.000 2.127 122 I HA -0.261 3.908 4.170 -0.001 0.000 0.241 122 I C 2.423 178.539 176.117 -0.001 0.000 1.075 122 I CA 0.880 62.167 61.300 -0.021 0.000 1.334 122 I CB -0.225 37.760 38.000 -0.024 0.000 1.040 122 I HN -0.028 nan 8.210 nan 0.000 0.405 123 I N 0.231 120.796 120.570 -0.008 0.000 2.208 123 I HA -0.335 3.834 4.170 -0.001 0.000 0.245 123 I C 2.611 178.762 176.117 0.057 0.000 1.097 123 I CA 1.494 62.803 61.300 0.015 0.000 1.363 123 I CB -0.482 37.496 38.000 -0.036 0.000 1.051 123 I HN 0.347 nan 8.210 nan 0.000 0.413 124 Q N 0.360 120.176 119.800 0.028 0.000 2.079 124 Q HA -0.173 4.167 4.340 -0.001 0.000 0.200 124 Q C 2.411 178.473 176.000 0.103 0.000 0.974 124 Q CA 1.262 57.107 55.803 0.070 0.000 0.840 124 Q CB -0.131 28.618 28.738 0.020 0.000 0.898 124 Q HN 0.494 nan 8.270 nan 0.000 0.430 125 R N 0.325 120.856 120.500 0.052 0.000 2.096 125 R HA -0.090 4.249 4.340 -0.001 0.000 0.235 125 R C 2.339 178.672 176.300 0.056 0.000 1.127 125 R CA 0.951 57.072 56.100 0.035 0.000 0.968 125 R CB -0.304 29.996 30.300 -0.001 0.000 0.861 125 R HN 0.248 nan 8.270 nan 0.000 0.440 126 L N -0.526 120.747 121.223 0.083 0.000 2.027 126 L HA -0.183 4.157 4.340 -0.001 0.000 0.206 126 L C 2.471 179.454 176.870 0.189 0.000 1.074 126 L CA 1.171 56.088 54.840 0.129 0.000 0.745 126 L CB -0.550 41.596 42.059 0.145 0.000 0.898 126 L HN 0.440 nan 8.230 nan 0.000 0.433 127 W N 1.735 123.031 121.300 -0.006 0.000 2.350 127 W HA -0.219 4.440 4.660 -0.001 0.000 0.289 127 W C 1.959 178.462 176.519 -0.028 0.000 1.215 127 W CA 1.313 58.636 57.345 -0.036 0.000 1.236 127 W CB 0.112 29.528 29.460 -0.074 0.000 1.130 127 W HN 0.148 nan 8.180 nan 0.000 0.541 128 K N -0.077 120.317 120.400 -0.010 0.000 2.418 128 K HA -0.081 4.238 4.320 -0.001 0.000 0.195 128 K C 0.115 176.655 176.600 -0.101 0.000 1.035 128 K CA 0.283 56.507 56.287 -0.105 0.000 1.003 128 K CB -0.260 32.231 32.500 -0.014 0.000 0.793 128 K HN -0.047 nan 8.250 nan 0.000 0.494 129 D N 0.489 120.864 120.400 -0.043 0.000 2.417 129 D HA -0.037 4.602 4.640 -0.001 0.000 0.250 129 D C 1.039 177.316 176.300 -0.038 0.000 1.166 129 D CA -0.063 53.941 54.000 0.006 0.000 0.881 129 D CB 1.028 41.902 40.800 0.123 0.000 1.164 129 D HN 0.056 nan 8.370 nan 0.000 0.467 130 S N 2.106 117.788 115.700 -0.030 0.000 2.400 130 S HA -0.147 4.323 4.470 -0.001 0.000 0.232 130 S C 2.066 176.646 174.600 -0.034 0.000 1.025 130 S CA 0.751 58.923 58.200 -0.046 0.000 0.993 130 S CB -0.509 62.674 63.200 -0.029 0.000 0.808 130 S HN 0.587 nan 8.310 nan 0.000 0.478 131 G N 2.240 111.038 108.800 -0.004 0.000 2.404 131 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.215 131 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.215 131 G C 1.385 176.249 174.900 -0.060 0.000 1.174 131 G CA 0.829 45.901 45.100 -0.046 0.000 0.780 131 G HN 0.446 nan 8.290 nan 0.000 0.537 132 I N 0.762 121.326 120.570 -0.010 0.000 2.208 132 I HA -0.139 4.030 4.170 -0.001 0.000 0.245 132 I C 2.872 178.993 176.117 0.008 0.000 1.097 132 I CA 1.135 62.450 61.300 0.026 0.000 1.363 132 I CB -0.748 37.315 38.000 0.105 0.000 1.051 132 I HN 0.205 nan 8.210 nan 0.000 0.413 133 Q N 0.373 120.117 119.800 -0.094 0.000 2.079 133 Q HA -0.085 4.254 4.340 -0.001 0.000 0.200 133 Q C 2.408 178.433 176.000 0.042 0.000 0.974 133 Q CA 1.743 57.481 55.803 -0.107 0.000 0.840 133 Q CB -0.476 28.136 28.738 -0.211 0.000 0.898 133 Q HN 0.530 nan 8.270 nan 0.000 0.430 134 A N 0.259 123.083 122.820 0.005 0.000 1.877 134 A HA -0.214 4.105 4.320 -0.001 0.000 0.216 134 A C 2.532 180.141 177.584 0.043 0.000 1.186 134 A CA 1.645 53.688 52.037 0.010 0.000 0.620 134 A CB -1.253 17.737 19.000 -0.017 0.000 0.822 134 A HN 0.519 nan 8.150 nan 0.000 0.443 135 C N -1.503 117.830 119.300 0.056 0.000 2.429 135 C HA -0.109 4.350 4.460 -0.001 0.000 0.277 135 C C 2.446 177.588 174.990 0.254 0.000 1.262 135 C CA 1.173 60.255 59.018 0.107 0.000 1.733 135 C CB -1.602 26.157 27.740 0.033 0.000 2.010 135 C HN 0.658 nan 8.230 nan 0.000 0.483 136 F N 2.265 122.292 119.950 0.127 0.000 2.120 136 F HA -0.114 4.412 4.527 -0.001 0.000 0.300 136 F C 1.923 177.788 175.800 0.109 0.000 1.095 136 F CA 2.338 60.446 58.000 0.181 0.000 1.249 136 F CB -0.714 38.362 39.000 0.126 0.000 0.995 136 F HN 0.254 nan 8.300 nan 0.000 0.480 137 D N 0.197 120.531 120.400 -0.109 0.000 2.350 137 D HA -0.094 4.545 4.640 -0.001 0.000 0.216 137 D C 1.412 177.597 176.300 -0.191 0.000 0.968 137 D CA 0.835 54.699 54.000 -0.227 0.000 0.894 137 D CB -0.273 40.484 40.800 -0.072 0.000 0.909 137 D HN 0.432 nan 8.370 nan 0.000 0.520 138 R N 0.079 120.526 120.500 -0.089 0.000 2.609 138 R HA 0.369 4.708 4.340 -0.001 0.000 0.326 138 R C 1.525 177.744 176.300 -0.136 0.000 1.090 138 R CA -0.131 55.939 56.100 -0.051 0.000 1.072 138 R CB 0.580 30.916 30.300 0.059 0.000 1.330 138 R HN -0.054 nan 8.270 nan 0.000 0.572 139 A N 1.251 123.845 122.820 -0.377 0.000 1.986 139 A HA -0.237 4.082 4.320 -0.001 0.000 0.220 139 A C 2.140 179.300 177.584 -0.708 0.000 1.171 139 A CA 2.176 53.726 52.037 -0.812 0.000 0.640 139 A CB -0.358 18.291 19.000 -0.584 0.000 0.811 139 A HN 0.435 nan 8.150 nan 0.000 0.451 140 S N -0.222 115.242 115.700 -0.393 0.000 2.474 140 S HA -0.122 4.347 4.470 -0.001 0.000 0.235 140 S C 1.243 175.720 174.600 -0.206 0.000 0.997 140 S CA 1.197 59.227 58.200 -0.284 0.000 0.949 140 S CB -0.360 62.694 63.200 -0.243 0.000 0.766 140 S HN 0.723 nan 8.310 nan 0.000 0.517 141 E N 0.299 120.407 120.200 -0.154 0.000 2.502 141 E HA 0.146 4.496 4.350 -0.001 0.000 0.194 141 E C -0.058 176.634 176.600 0.154 0.000 1.062 141 E CA 0.144 56.557 56.400 0.021 0.000 0.867 141 E CB 0.067 29.826 29.700 0.099 0.000 0.888 141 E HN 0.928 nan 8.360 nan 0.000 0.510 142 Y N -2.564 117.720 120.300 -0.027 0.000 2.900 142 Y HA 0.567 5.117 4.550 -0.001 0.000 0.318 142 Y C -1.025 174.875 175.900 0.000 0.000 1.457 142 Y CA -1.726 56.370 58.100 -0.006 0.000 1.082 142 Y CB 0.632 39.096 38.460 0.007 0.000 1.419 142 Y HN -0.416 nan 8.280 nan 0.000 0.459 143 Q N 1.401 121.302 119.800 0.168 0.000 2.340 143 Q HA 0.605 4.944 4.340 -0.001 0.000 0.259 143 Q C -1.893 174.173 176.000 0.110 0.000 0.964 143 Q CA -0.363 55.478 55.803 0.064 0.000 0.900 143 Q CB 1.501 30.289 28.738 0.083 0.000 1.228 143 Q HN 0.670 nan 8.270 nan 0.000 0.449 144 L N 3.216 124.436 121.223 -0.005 0.000 2.431 144 L HA 0.567 4.907 4.340 -0.001 0.000 0.266 144 L C -1.257 175.651 176.870 0.064 0.000 0.978 144 L CA -0.571 54.310 54.840 0.069 0.000 0.822 144 L CB 1.947 44.015 42.059 0.015 0.000 1.310 144 L HN 0.529 nan 8.230 nan 0.000 0.409 145 N N 2.403 121.171 118.700 0.114 0.000 2.412 145 N HA 0.026 4.765 4.740 -0.001 0.000 0.254 145 N C 0.246 175.815 175.510 0.098 0.000 1.232 145 N CA 0.285 53.400 53.050 0.108 0.000 0.880 145 N CB 0.391 38.964 38.487 0.144 0.000 1.076 145 N HN 0.631 nan 8.380 nan 0.000 0.458 146 D N 0.129 120.567 120.400 0.063 0.000 2.116 146 D HA -0.131 4.508 4.640 -0.001 0.000 0.193 146 D C 0.664 176.993 176.300 0.048 0.000 0.998 146 D CA 1.396 55.421 54.000 0.042 0.000 0.836 146 D CB 0.019 40.827 40.800 0.013 0.000 0.951 146 D HN 0.410 nan 8.370 nan 0.000 0.449 147 S N -0.021 115.687 115.700 0.014 0.000 2.701 147 S HA 0.234 4.704 4.470 -0.001 0.000 0.220 147 S C 1.739 176.347 174.600 0.012 0.000 0.954 147 S CA 0.173 58.320 58.200 -0.089 0.000 0.936 147 S CB 0.142 63.143 63.200 -0.331 0.000 0.777 147 S HN 0.329 nan 8.310 nan 0.000 0.518 148 A N 2.276 125.180 122.820 0.139 0.000 1.859 148 A HA -0.066 4.254 4.320 -0.001 0.000 0.217 148 A C 2.335 179.895 177.584 -0.040 0.000 1.198 148 A CA 1.918 54.041 52.037 0.145 0.000 0.629 148 A CB -1.523 17.643 19.000 0.277 0.000 0.830 148 A HN 0.536 nan 8.150 nan 0.000 0.446 149 G N -2.116 106.735 108.800 0.085 0.000 2.418 149 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.217 149 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.217 149 G C 1.557 176.379 174.900 -0.129 0.000 1.158 149 G CA 1.318 46.363 45.100 -0.091 0.000 0.771 149 G HN 0.631 nan 8.290 nan 0.000 0.545 150 Y N 0.325 120.525 120.300 -0.167 0.000 2.128 150 Y HA -0.202 4.348 4.550 -0.001 0.000 0.284 150 Y C 2.604 178.353 175.900 -0.251 0.000 1.154 150 Y CA 1.791 59.749 58.100 -0.236 0.000 1.149 150 Y CB -0.224 38.019 38.460 -0.363 0.000 0.976 150 Y HN 0.227 nan 8.280 nan 0.000 0.505 151 Y N -0.893 119.374 120.300 -0.056 0.000 2.153 151 Y HA -0.175 4.375 4.550 -0.001 0.000 0.289 151 Y C 2.312 177.973 175.900 -0.397 0.000 1.127 151 Y CA 0.872 58.863 58.100 -0.182 0.000 1.131 151 Y CB -1.107 37.330 38.460 -0.039 0.000 0.995 151 Y HN 0.121 nan 8.280 nan 0.000 0.505 152 L N -0.028 120.944 121.223 -0.419 0.000 2.042 152 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 152 L C 2.492 178.714 176.870 -1.079 0.000 1.076 152 L CA 2.297 56.586 54.840 -0.918 0.000 0.749 152 L CB -1.731 39.362 42.059 -1.610 0.000 0.893 152 L HN 0.354 nan 8.230 nan 0.000 0.432 153 S N -2.453 112.745 115.700 -0.836 0.000 2.515 153 S HA -0.077 4.392 4.470 -0.001 0.000 0.231 153 S C 1.301 175.768 174.600 -0.222 0.000 0.987 153 S CA 0.828 58.842 58.200 -0.311 0.000 0.936 153 S CB -0.118 63.094 63.200 0.019 0.000 0.766 153 S HN 0.376 nan 8.310 nan 0.000 0.528 154 D N -0.033 120.183 120.400 -0.306 0.000 2.571 154 D HA 0.278 4.918 4.640 -0.001 0.000 0.239 154 D C 1.063 177.236 176.300 -0.212 0.000 1.267 154 D CA -0.235 53.616 54.000 -0.248 0.000 0.823 154 D CB 0.273 40.860 40.800 -0.356 0.000 1.056 154 D HN 0.251 nan 8.370 nan 0.000 0.494 155 L N 1.161 122.249 121.223 -0.225 0.000 2.013 155 L HA -0.135 4.204 4.340 -0.001 0.000 0.212 155 L C 2.038 178.806 176.870 -0.171 0.000 1.073 155 L CA 1.968 56.686 54.840 -0.203 0.000 0.753 155 L CB -0.352 41.582 42.059 -0.208 0.000 0.890 155 L HN 0.104 nan 8.230 nan 0.000 0.432 156 E N -0.727 119.396 120.200 -0.127 0.000 2.097 156 E HA -0.329 4.020 4.350 -0.001 0.000 0.196 156 E C 2.421 178.963 176.600 -0.098 0.000 1.000 156 E CA 1.604 57.948 56.400 -0.095 0.000 0.804 156 E CB -0.168 29.495 29.700 -0.060 0.000 0.740 156 E HN 0.506 nan 8.360 nan 0.000 0.454 157 R N 0.173 120.607 120.500 -0.110 0.000 2.073 157 R HA -0.077 4.262 4.340 -0.001 0.000 0.229 157 R C 2.518 178.700 176.300 -0.197 0.000 1.120 157 R CA 1.040 57.087 56.100 -0.088 0.000 0.967 157 R CB -0.173 30.091 30.300 -0.060 0.000 0.862 157 R HN 0.233 nan 8.270 nan 0.000 0.436 158 L N 0.987 121.991 121.223 -0.364 0.000 2.083 158 L HA -0.113 4.226 4.340 -0.001 0.000 0.209 158 L C 2.197 178.779 176.870 -0.481 0.000 1.083 158 L CA 1.120 55.494 54.840 -0.776 0.000 0.752 158 L CB -0.344 41.441 42.059 -0.456 0.000 0.899 158 L HN 0.229 nan 8.230 nan 0.000 0.433 159 V N -5.342 114.433 119.914 -0.231 0.000 3.647 159 V HA 0.114 4.234 4.120 -0.001 0.000 0.279 159 V C 0.997 177.068 176.094 -0.040 0.000 1.314 159 V CA -0.228 61.990 62.300 -0.137 0.000 1.125 159 V CB -0.655 31.051 31.823 -0.196 0.000 0.907 159 V HN 0.155 nan 8.190 nan 0.000 0.434 160 T N 4.332 118.877 114.554 -0.015 0.000 2.867 160 T HA 0.215 4.565 4.350 -0.001 0.000 0.297 160 T C -2.246 172.510 174.700 0.093 0.000 0.989 160 T CA -0.002 62.119 62.100 0.035 0.000 1.159 160 T CB 0.555 69.453 68.868 0.051 0.000 0.928 160 T HN 0.386 nan 8.240 nan 0.000 0.538 161 P HA 0.137 nan 4.420 nan 0.000 0.261 161 P C 0.987 178.342 177.300 0.091 0.000 1.173 161 P CA 0.946 64.090 63.100 0.073 0.000 0.760 161 P CB 0.177 31.901 31.700 0.040 0.000 0.783 162 G N 1.994 110.856 108.800 0.103 0.000 2.157 162 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.248 162 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.248 162 G C 0.010 174.968 174.900 0.096 0.000 0.979 162 G CA -0.248 44.900 45.100 0.078 0.000 0.650 162 G HN 0.611 nan 8.290 nan 0.000 0.529 163 Y N 0.948 121.269 120.300 0.034 0.000 2.810 163 Y HA 0.352 4.901 4.550 -0.001 0.000 0.332 163 Y C 0.172 176.072 175.900 -0.001 0.000 1.243 163 Y CA 0.524 58.641 58.100 0.027 0.000 1.537 163 Y CB 0.627 39.127 38.460 0.066 0.000 1.265 163 Y HN 0.275 nan 8.280 nan 0.000 0.572 164 V N 9.140 128.619 119.914 -0.725 0.000 2.525 164 V HA 0.329 4.449 4.120 -0.001 0.000 0.299 164 V C -2.167 173.372 176.094 -0.925 0.000 1.034 164 V CA -2.084 59.802 62.300 -0.691 0.000 0.863 164 V CB 1.714 33.363 31.823 -0.289 0.000 0.999 164 V HN 0.730 nan 8.190 nan 0.000 0.423 165 P HA 0.162 nan 4.420 nan 0.000 0.267 165 P C 0.081 177.247 177.300 -0.223 0.000 1.200 165 P CA 0.235 63.078 63.100 -0.428 0.000 0.772 165 P CB 0.332 31.899 31.700 -0.221 0.000 0.855 166 T N -1.872 112.633 114.554 -0.083 0.000 2.912 166 T HA 0.262 4.612 4.350 -0.001 0.000 0.280 166 T C 1.079 175.688 174.700 -0.152 0.000 0.989 166 T CA -0.605 61.450 62.100 -0.076 0.000 0.995 166 T CB 0.925 69.800 68.868 0.013 0.000 1.077 166 T HN 0.331 nan 8.240 nan 0.000 0.531 167 E N -0.027 120.072 120.200 -0.168 0.000 2.085 167 E HA -0.242 4.108 4.350 -0.001 0.000 0.194 167 E C 2.082 178.538 176.600 -0.241 0.000 0.994 167 E CA 1.336 57.583 56.400 -0.254 0.000 0.801 167 E CB -0.117 29.481 29.700 -0.170 0.000 0.743 167 E HN 0.714 nan 8.360 nan 0.000 0.453 168 Q N 1.152 120.872 119.800 -0.134 0.000 2.124 168 Q HA -0.181 4.158 4.340 -0.001 0.000 0.202 168 Q C 1.379 177.282 176.000 -0.162 0.000 0.977 168 Q CA 1.669 57.388 55.803 -0.141 0.000 0.850 168 Q CB -0.040 28.676 28.738 -0.037 0.000 0.901 168 Q HN 0.179 nan 8.270 nan 0.000 0.429 169 D N -0.911 119.493 120.400 0.007 0.000 2.117 169 D HA -0.134 4.505 4.640 -0.001 0.000 0.197 169 D C 1.860 178.144 176.300 -0.026 0.000 0.987 169 D CA 1.415 55.518 54.000 0.172 0.000 0.829 169 D CB -0.218 40.752 40.800 0.283 0.000 0.961 169 D HN 0.173 nan 8.370 nan 0.000 0.460 170 V N 1.031 120.758 119.914 -0.311 0.000 2.295 170 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 170 V C 2.659 178.458 176.094 -0.491 0.000 1.049 170 V CA 1.158 63.037 62.300 -0.702 0.000 1.024 170 V CB -0.499 30.578 31.823 -1.244 0.000 0.648 170 V HN 0.193 nan 8.190 nan 0.000 0.447 171 L N -0.524 120.470 121.223 -0.380 0.000 2.127 171 L HA -0.142 4.197 4.340 -0.001 0.000 0.211 171 L C 2.677 179.418 176.870 -0.214 0.000 1.089 171 L CA 1.296 55.979 54.840 -0.262 0.000 0.757 171 L CB -0.518 41.400 42.059 -0.236 0.000 0.899 171 L HN 0.234 nan 8.230 nan 0.000 0.434 172 R N 0.143 120.480 120.500 -0.272 0.000 2.276 172 R HA 0.047 4.386 4.340 -0.001 0.000 0.203 172 R C 1.173 177.456 176.300 -0.030 0.000 1.017 172 R CA 0.370 56.280 56.100 -0.316 0.000 1.010 172 R CB -0.523 29.298 30.300 -0.799 0.000 0.900 172 R HN 0.439 nan 8.270 nan 0.000 0.469 173 S N 1.335 117.105 115.700 0.117 0.000 2.573 173 S HA 0.231 4.700 4.470 -0.001 0.000 0.277 173 S C 0.163 174.869 174.600 0.175 0.000 1.346 173 S CA -0.608 57.744 58.200 0.253 0.000 1.034 173 S CB 1.330 64.698 63.200 0.281 0.000 0.879 173 S HN 0.102 nan 8.310 nan 0.000 0.528 174 R N 1.067 121.678 120.500 0.185 0.000 2.476 174 R HA 0.668 5.007 4.340 -0.001 0.000 0.305 174 R C -2.024 174.342 176.300 0.111 0.000 0.965 174 R CA -0.652 55.527 56.100 0.132 0.000 0.867 174 R CB 1.202 31.577 30.300 0.125 0.000 1.176 174 R HN 0.607 nan 8.270 nan 0.000 0.447 175 V N 4.856 124.828 119.914 0.097 0.000 2.612 175 V HA 0.365 4.484 4.120 -0.001 0.000 0.301 175 V C -0.638 175.498 176.094 0.070 0.000 1.059 175 V CA -0.996 61.348 62.300 0.075 0.000 0.886 175 V CB 1.889 33.752 31.823 0.066 0.000 1.007 175 V HN 0.733 nan 8.190 nan 0.000 0.426 176 K N 3.354 123.791 120.400 0.062 0.000 2.349 176 K HA 0.436 4.755 4.320 -0.001 0.000 0.288 176 K C 0.264 176.902 176.600 0.062 0.000 1.058 176 K CA -0.076 56.249 56.287 0.064 0.000 0.953 176 K CB 0.698 33.235 32.500 0.061 0.000 0.997 176 K HN 0.901 nan 8.250 nan 0.000 0.477 177 T N 0.645 115.240 114.554 0.070 0.000 2.902 177 T HA 0.288 4.637 4.350 -0.001 0.000 0.283 177 T C 0.888 175.638 174.700 0.084 0.000 1.009 177 T CA -0.399 61.743 62.100 0.070 0.000 1.051 177 T CB 1.709 70.618 68.868 0.068 0.000 0.999 177 T HN 0.681 nan 8.240 nan 0.000 0.474 178 T N -0.280 114.323 114.554 0.082 0.000 3.125 178 T HA 0.406 4.756 4.350 -0.001 0.000 0.252 178 T C 1.382 176.148 174.700 0.110 0.000 0.981 178 T CA 0.291 62.450 62.100 0.098 0.000 1.069 178 T CB -0.714 68.201 68.868 0.078 0.000 1.091 178 T HN 0.906 nan 8.240 nan 0.000 0.460 179 G N 1.549 110.401 108.800 0.086 0.000 2.525 179 G HA2 0.564 4.523 3.960 -0.001 0.000 0.276 179 G HA3 0.564 4.523 3.960 -0.001 0.000 0.276 179 G C -0.370 174.584 174.900 0.091 0.000 1.388 179 G CA -0.886 44.266 45.100 0.085 0.000 1.050 179 G HN 0.538 nan 8.290 nan 0.000 0.520 180 I N -0.017 120.605 120.570 0.086 0.000 2.396 180 I HA 0.355 4.525 4.170 -0.001 0.000 0.292 180 I C -0.266 175.922 176.117 0.119 0.000 0.999 180 I CA -0.078 61.283 61.300 0.103 0.000 1.310 180 I CB 1.415 39.472 38.000 0.096 0.000 1.404 180 I HN 0.111 nan 8.210 nan 0.000 0.496 181 I N 5.209 125.859 120.570 0.133 0.000 2.498 181 I HA 0.303 4.472 4.170 -0.001 0.000 0.290 181 I C -0.332 175.844 176.117 0.099 0.000 1.032 181 I CA -0.536 60.824 61.300 0.101 0.000 1.073 181 I CB 2.127 40.162 38.000 0.058 0.000 1.251 181 I HN 0.609 nan 8.210 nan 0.000 0.426 182 E N 4.455 124.679 120.200 0.041 0.000 2.175 182 E HA 0.457 4.806 4.350 -0.001 0.000 0.278 182 E C -1.266 175.230 176.600 -0.173 0.000 0.969 182 E CA -0.408 55.879 56.400 -0.189 0.000 0.796 182 E CB 1.439 31.050 29.700 -0.148 0.000 1.104 182 E HN 0.502 nan 8.360 nan 0.000 0.395 183 T N 4.847 119.262 114.554 -0.233 0.000 2.833 183 T HA 0.261 4.610 4.350 -0.001 0.000 0.297 183 T C -0.783 173.885 174.700 -0.054 0.000 1.015 183 T CA -0.612 61.445 62.100 -0.072 0.000 0.963 183 T CB 1.118 69.989 68.868 0.004 0.000 0.955 183 T HN 0.448 nan 8.240 nan 0.000 0.449 184 Q N 2.916 122.713 119.800 -0.005 0.000 2.282 184 Q HA 0.787 5.127 4.340 -0.001 0.000 0.260 184 Q C -0.890 175.203 176.000 0.156 0.000 0.964 184 Q CA -0.930 54.856 55.803 -0.028 0.000 0.880 184 Q CB 1.947 30.657 28.738 -0.046 0.000 1.286 184 Q HN 0.765 nan 8.270 nan 0.000 0.445 185 F N -2.440 117.529 119.950 0.031 0.000 2.744 185 F HA 0.556 5.082 4.527 -0.001 0.000 0.311 185 F C -1.260 174.640 175.800 0.168 0.000 1.144 185 F CA -1.048 56.981 58.000 0.048 0.000 0.938 185 F CB 0.972 39.954 39.000 -0.031 0.000 1.292 185 F HN 0.253 nan 8.300 nan 0.000 0.444 186 S N 2.020 117.938 115.700 0.364 0.000 2.525 186 S HA 0.812 5.282 4.470 -0.001 0.000 0.290 186 S C -1.724 173.206 174.600 0.550 0.000 1.152 186 S CA -0.424 57.979 58.200 0.338 0.000 1.072 186 S CB 1.330 64.655 63.200 0.208 0.000 1.027 186 S HN 0.668 nan 8.310 nan 0.000 0.500 187 F N 2.910 123.064 119.950 0.340 0.000 2.639 187 F HA 0.341 4.867 4.527 -0.001 0.000 0.320 187 F C -0.470 175.495 175.800 0.274 0.000 1.128 187 F CA -1.181 57.000 58.000 0.301 0.000 1.037 187 F CB 0.832 39.962 39.000 0.217 0.000 1.288 187 F HN 0.571 nan 8.300 nan 0.000 0.463 188 K N 4.521 124.758 120.400 -0.272 0.000 3.016 188 K HA -0.304 4.015 4.320 -0.001 0.000 0.262 188 K C 0.458 176.983 176.600 -0.125 0.000 1.043 188 K CA 1.586 57.672 56.287 -0.334 0.000 0.761 188 K CB -1.482 30.660 32.500 -0.596 0.000 1.230 188 K HN 1.097 nan 8.250 nan 0.000 0.485 189 D N -1.745 118.641 120.400 -0.025 0.000 2.653 189 D HA -0.211 4.428 4.640 -0.001 0.000 0.184 189 D C -0.354 175.921 176.300 -0.042 0.000 0.993 189 D CA 1.646 55.634 54.000 -0.021 0.000 1.027 189 D CB -0.678 40.095 40.800 -0.046 0.000 1.089 189 D HN 0.435 nan 8.370 nan 0.000 0.447 190 L N 0.754 121.939 121.223 -0.064 0.000 2.326 190 L HA 0.457 4.797 4.340 -0.001 0.000 0.278 190 L C 0.200 176.979 176.870 -0.152 0.000 1.092 190 L CA -0.519 54.202 54.840 -0.198 0.000 0.810 190 L CB 1.036 42.834 42.059 -0.435 0.000 1.153 190 L HN 0.059 nan 8.230 nan 0.000 0.439 191 N N 2.475 121.047 118.700 -0.214 0.000 2.500 191 N HA 0.337 5.076 4.740 -0.001 0.000 0.236 191 N C -1.018 174.326 175.510 -0.277 0.000 1.022 191 N CA -0.243 52.720 53.050 -0.145 0.000 0.935 191 N CB 0.476 38.909 38.487 -0.091 0.000 1.147 191 N HN 0.267 nan 8.380 nan 0.000 0.512 192 F N 1.400 121.113 119.950 -0.393 0.000 2.412 192 F HA 0.331 4.857 4.527 -0.001 0.000 0.348 192 F C 1.063 176.570 175.800 -0.487 0.000 1.102 192 F CA -0.314 57.357 58.000 -0.548 0.000 1.196 192 F CB 0.860 39.156 39.000 -1.174 0.000 1.144 192 F HN 0.144 nan 8.300 nan 0.000 0.541 193 R N 4.276 124.676 120.500 -0.166 0.000 2.443 193 R HA 0.307 4.647 4.340 -0.001 0.000 0.287 193 R C -0.743 175.327 176.300 -0.384 0.000 1.425 193 R CA -0.458 55.469 56.100 -0.288 0.000 1.300 193 R CB 1.408 31.631 30.300 -0.128 0.000 1.129 193 R HN 0.669 nan 8.270 nan 0.000 0.577 194 M N 3.508 122.875 119.600 -0.388 0.000 2.144 194 M HA 0.412 4.892 4.480 -0.001 0.000 0.356 194 M C -1.461 174.555 176.300 -0.472 0.000 1.217 194 M CA -0.112 55.048 55.300 -0.233 0.000 1.087 194 M CB 0.560 33.154 32.600 -0.011 0.000 1.609 194 M HN 0.304 nan 8.290 nan 0.000 0.467 195 F N 3.540 123.498 119.950 0.014 0.000 2.520 195 F HA 0.509 5.035 4.527 -0.001 0.000 0.322 195 F C -0.016 175.754 175.800 -0.051 0.000 1.103 195 F CA -0.708 57.286 58.000 -0.011 0.000 0.926 195 F CB 1.504 40.496 39.000 -0.012 0.000 1.154 195 F HN 0.563 nan 8.300 nan 0.000 0.453 196 D N 1.188 121.658 120.400 0.117 0.000 2.547 196 D HA 0.721 5.360 4.640 -0.001 0.000 0.231 196 D C -1.288 175.018 176.300 0.010 0.000 1.099 196 D CA -0.613 53.394 54.000 0.010 0.000 0.901 196 D CB 2.503 43.299 40.800 -0.006 0.000 1.478 196 D HN 0.425 nan 8.370 nan 0.000 0.471 197 V N -3.305 116.581 119.914 -0.045 0.000 3.181 197 V HA 0.798 4.917 4.120 -0.001 0.000 0.307 197 V C 0.520 176.684 176.094 0.117 0.000 1.310 197 V CA -0.943 61.375 62.300 0.031 0.000 1.067 197 V CB 0.916 32.736 31.823 -0.004 0.000 1.081 197 V HN 0.806 nan 8.190 nan 0.000 0.453 198 G N -0.505 108.427 108.800 0.220 0.000 2.483 198 G HA2 0.473 4.432 3.960 -0.001 0.000 0.248 198 G HA3 0.473 4.432 3.960 -0.001 0.000 0.248 198 G C 0.791 175.935 174.900 0.407 0.000 1.248 198 G CA 0.132 45.377 45.100 0.241 0.000 0.838 198 G HN 1.552 nan 8.290 nan 0.000 0.566 199 G N 0.271 109.257 108.800 0.310 0.000 2.986 199 G HA2 0.171 4.130 3.960 -0.001 0.000 0.213 199 G HA3 0.171 4.130 3.960 -0.001 0.000 0.213 199 G C 0.721 175.736 174.900 0.190 0.000 1.156 199 G CA -0.130 45.196 45.100 0.376 0.000 0.763 199 G HN 0.550 nan 8.290 nan 0.000 0.547 200 Q N 0.032 119.908 119.800 0.127 0.000 2.432 200 Q HA 0.333 4.673 4.340 -0.001 0.000 0.264 200 Q C 1.564 177.558 176.000 -0.011 0.000 1.035 200 Q CA 0.031 55.870 55.803 0.059 0.000 0.908 200 Q CB 0.753 29.525 28.738 0.057 0.000 1.280 200 Q HN 0.174 nan 8.270 nan 0.000 0.455 201 R N 0.341 120.825 120.500 -0.026 0.000 2.113 201 R HA -0.223 4.116 4.340 -0.001 0.000 0.244 201 R C 1.981 178.225 176.300 -0.094 0.000 1.142 201 R CA 1.855 57.910 56.100 -0.074 0.000 0.953 201 R CB -0.445 29.837 30.300 -0.031 0.000 0.860 201 R HN 0.839 nan 8.270 nan 0.000 0.438 202 S N 0.526 116.201 115.700 -0.042 0.000 2.469 202 S HA -0.087 4.382 4.470 -0.001 0.000 0.238 202 S C 1.391 175.971 174.600 -0.033 0.000 0.998 202 S CA 0.919 59.100 58.200 -0.030 0.000 0.957 202 S CB 0.020 63.220 63.200 0.001 0.000 0.764 202 S HN 0.247 nan 8.310 nan 0.000 0.514 203 E N 1.295 121.475 120.200 -0.034 0.000 2.400 203 E HA 0.143 4.492 4.350 -0.001 0.000 0.195 203 E C 2.043 178.561 176.600 -0.138 0.000 1.012 203 E CA 0.117 56.534 56.400 0.027 0.000 0.875 203 E CB -0.200 29.603 29.700 0.171 0.000 0.859 203 E HN 0.615 nan 8.360 nan 0.000 0.498 204 R N 1.298 121.503 120.500 -0.491 0.000 2.148 204 R HA -0.075 4.264 4.340 -0.001 0.000 0.227 204 R C 2.165 178.118 176.300 -0.579 0.000 1.103 204 R CA 1.060 56.489 56.100 -1.119 0.000 0.983 204 R CB -0.317 29.366 30.300 -1.029 0.000 0.874 204 R HN 0.205 nan 8.270 nan 0.000 0.451 205 K N 1.075 121.312 120.400 -0.272 0.000 2.280 205 K HA -0.112 4.208 4.320 -0.001 0.000 0.202 205 K C 1.229 177.759 176.600 -0.116 0.000 1.047 205 K CA 1.358 57.551 56.287 -0.157 0.000 0.942 205 K CB -0.018 32.430 32.500 -0.088 0.000 0.739 205 K HN 0.014 nan 8.250 nan 0.000 0.457 206 K N -0.419 119.968 120.400 -0.022 0.000 2.379 206 K HA 0.040 4.359 4.320 -0.001 0.000 0.194 206 K C 1.262 177.911 176.600 0.083 0.000 1.031 206 K CA 0.301 56.641 56.287 0.088 0.000 1.037 206 K CB -0.008 32.602 32.500 0.183 0.000 0.824 206 K HN 0.139 nan 8.250 nan 0.000 0.516 207 W N 1.107 122.258 121.300 -0.248 0.000 2.321 207 W HA -0.148 4.511 4.660 -0.001 0.000 0.306 207 W C 1.818 177.708 176.519 -1.049 0.000 1.217 207 W CA 0.167 57.273 57.345 -0.400 0.000 1.257 207 W CB -1.028 28.312 29.460 -0.199 0.000 1.145 207 W HN 0.061 nan 8.180 nan 0.000 0.509 208 I N 0.219 120.202 120.570 -0.978 0.000 2.300 208 I HA -0.346 3.823 4.170 -0.001 0.000 0.252 208 I C 2.348 177.960 176.117 -0.843 0.000 1.119 208 I CA 1.879 62.417 61.300 -1.269 0.000 1.384 208 I CB -0.665 36.898 38.000 -0.728 0.000 1.062 208 I HN 0.038 nan 8.210 nan 0.000 0.426 209 H N -0.919 117.918 119.070 -0.387 0.000 2.545 209 H HA 0.020 4.576 4.556 -0.001 0.000 0.282 209 H C 1.941 177.145 175.328 -0.207 0.000 1.020 209 H CA 1.329 57.239 56.048 -0.231 0.000 1.243 209 H CB -0.373 29.305 29.762 -0.141 0.000 1.377 209 H HN 0.433 nan 8.280 nan 0.000 0.581 210 C N 0.067 119.281 119.300 -0.144 0.000 3.038 210 C HA 0.147 4.607 4.460 -0.001 0.000 0.279 210 C C 1.704 176.800 174.990 0.177 0.000 1.276 210 C CA -0.563 58.422 59.018 -0.055 0.000 1.697 210 C CB -1.060 26.637 27.740 -0.071 0.000 2.032 210 C HN 0.266 nan 8.230 nan 0.000 0.636 211 F N 2.162 122.026 119.950 -0.144 0.000 2.802 211 F HA 0.129 4.655 4.527 -0.001 0.000 0.300 211 F C 1.285 177.063 175.800 -0.038 0.000 1.168 211 F CA -0.038 57.892 58.000 -0.118 0.000 1.433 211 F CB -0.890 37.771 39.000 -0.565 0.000 1.115 211 F HN 0.418 nan 8.300 nan 0.000 0.582 212 E N 0.260 120.553 120.200 0.155 0.000 2.223 212 E HA 0.365 4.715 4.350 -0.001 0.000 0.282 212 E C 1.008 177.713 176.600 0.176 0.000 1.046 212 E CA 0.207 56.727 56.400 0.201 0.000 0.857 212 E CB 0.470 30.248 29.700 0.130 0.000 1.055 212 E HN 0.377 nan 8.360 nan 0.000 0.409 213 G N 3.600 112.521 108.800 0.201 0.000 2.323 213 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.292 213 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.292 213 G C 0.108 175.089 174.900 0.135 0.000 1.040 213 G CA 0.304 45.491 45.100 0.145 0.000 0.942 213 G HN 0.440 nan 8.290 nan 0.000 0.506 214 V N 0.317 120.338 119.914 0.179 0.000 2.508 214 V HA 0.295 4.415 4.120 -0.001 0.000 0.281 214 V C 1.714 177.861 176.094 0.087 0.000 1.041 214 V CA 0.718 63.097 62.300 0.133 0.000 1.016 214 V CB 1.161 33.062 31.823 0.130 0.000 0.984 214 V HN 0.461 nan 8.190 nan 0.000 0.478 215 T N 2.302 116.886 114.554 0.050 0.000 2.937 215 T HA 0.015 4.365 4.350 -0.001 0.000 0.260 215 T C 0.426 175.131 174.700 0.008 0.000 1.051 215 T CA 0.864 62.974 62.100 0.018 0.000 1.141 215 T CB 0.109 68.963 68.868 -0.023 0.000 0.879 215 T HN 0.739 nan 8.240 nan 0.000 0.459 216 C N 0.569 119.869 119.300 0.001 0.000 3.082 216 C HA 0.703 5.162 4.460 -0.001 0.000 0.324 216 C C -1.846 173.106 174.990 -0.065 0.000 1.210 216 C CA -1.380 57.628 59.018 -0.016 0.000 1.366 216 C CB 0.390 28.138 27.740 0.013 0.000 1.756 216 C HN 0.444 nan 8.230 nan 0.000 0.485 217 I N 4.781 125.281 120.570 -0.115 0.000 2.465 217 I HA 0.478 4.647 4.170 -0.001 0.000 0.291 217 I C -0.548 175.511 176.117 -0.097 0.000 1.014 217 I CA -0.521 60.675 61.300 -0.174 0.000 1.093 217 I CB 1.745 39.532 38.000 -0.355 0.000 1.267 217 I HN 0.530 nan 8.210 nan 0.000 0.431 218 I N 6.291 126.778 120.570 -0.139 0.000 2.359 218 I HA 0.245 4.414 4.170 -0.001 0.000 0.284 218 I C -0.799 175.215 176.117 -0.172 0.000 1.018 218 I CA -0.453 60.689 61.300 -0.263 0.000 1.173 218 I CB 1.088 38.780 38.000 -0.513 0.000 1.326 218 I HN 0.391 nan 8.210 nan 0.000 0.462 219 F N 8.049 127.908 119.950 -0.151 0.000 2.405 219 F HA 0.541 5.068 4.527 -0.001 0.000 0.355 219 F C -0.175 175.574 175.800 -0.085 0.000 1.121 219 F CA -0.402 57.577 58.000 -0.036 0.000 1.112 219 F CB 0.692 39.796 39.000 0.172 0.000 1.126 219 F HN 0.212 nan 8.300 nan 0.000 0.481 220 I N 6.053 126.336 120.570 -0.478 0.000 2.354 220 I HA 0.577 4.746 4.170 -0.001 0.000 0.292 220 I C -0.440 175.493 176.117 -0.306 0.000 0.989 220 I CA -0.728 60.425 61.300 -0.245 0.000 1.188 220 I CB 1.435 39.344 38.000 -0.152 0.000 1.342 220 I HN 0.693 nan 8.210 nan 0.000 0.457 221 A N 5.011 127.745 122.820 -0.142 0.000 2.359 221 A HA 0.818 5.137 4.320 -0.001 0.000 0.303 221 A C -0.322 177.220 177.584 -0.070 0.000 1.066 221 A CA -0.643 51.343 52.037 -0.085 0.000 0.730 221 A CB 1.400 20.241 19.000 -0.265 0.000 1.211 221 A HN 0.790 nan 8.150 nan 0.000 0.439 222 A N 2.468 125.291 122.820 0.006 0.000 2.396 222 A HA 0.491 4.810 4.320 -0.001 0.000 0.279 222 A C 0.922 178.520 177.584 0.023 0.000 1.165 222 A CA -0.367 51.680 52.037 0.017 0.000 0.824 222 A CB -0.339 18.686 19.000 0.041 0.000 1.100 222 A HN 0.976 nan 8.150 nan 0.000 0.516 223 L N 2.656 123.854 121.223 -0.041 0.000 2.083 223 L HA -0.199 4.140 4.340 -0.001 0.000 0.209 223 L C 2.590 179.540 176.870 0.133 0.000 1.083 223 L CA 1.897 56.644 54.840 -0.155 0.000 0.752 223 L CB -0.197 41.560 42.059 -0.504 0.000 0.899 223 L HN 0.867 nan 8.230 nan 0.000 0.433 224 S N -0.593 115.255 115.700 0.247 0.000 2.603 224 S HA 0.042 4.511 4.470 -0.001 0.000 0.229 224 S C 1.809 176.499 174.600 0.149 0.000 0.972 224 S CA 0.470 58.876 58.200 0.343 0.000 0.935 224 S CB -0.191 63.141 63.200 0.219 0.000 0.769 224 S HN 0.333 nan 8.310 nan 0.000 0.536 225 A N 1.387 124.286 122.820 0.132 0.000 2.206 225 A HA 0.151 4.471 4.320 -0.001 0.000 0.211 225 A C 1.735 179.317 177.584 -0.004 0.000 1.158 225 A CA 0.562 52.620 52.037 0.034 0.000 0.761 225 A CB -1.024 18.011 19.000 0.058 0.000 0.801 225 A HN 0.802 nan 8.150 nan 0.000 0.473 226 Y N 1.068 121.357 120.300 -0.019 0.000 2.241 226 Y HA -0.190 4.360 4.550 -0.001 0.000 0.286 226 Y C 1.179 176.996 175.900 -0.138 0.000 1.166 226 Y CA 1.194 59.235 58.100 -0.099 0.000 1.203 226 Y CB -0.472 37.977 38.460 -0.018 0.000 0.977 226 Y HN 0.420 nan 8.280 nan 0.000 0.529 227 D N -0.240 119.786 120.400 -0.623 0.000 2.424 227 D HA 0.156 4.796 4.640 -0.001 0.000 0.220 227 D C 0.001 176.123 176.300 -0.296 0.000 1.150 227 D CA -0.065 53.656 54.000 -0.465 0.000 0.831 227 D CB -0.474 39.960 40.800 -0.610 0.000 0.981 227 D HN 0.422 nan 8.370 nan 0.000 0.500 228 M N -0.004 119.455 119.600 -0.236 0.000 2.654 228 M HA 0.476 4.955 4.480 -0.001 0.000 0.310 228 M C -0.603 175.624 176.300 -0.120 0.000 1.211 228 M CA -1.162 54.041 55.300 -0.160 0.000 0.947 228 M CB 3.060 35.584 32.600 -0.128 0.000 1.647 228 M HN -0.275 nan 8.290 nan 0.000 0.481 229 V N 1.979 121.845 119.914 -0.081 0.000 2.815 229 V HA 0.496 4.615 4.120 -0.001 0.000 0.314 229 V C -0.413 175.669 176.094 -0.020 0.000 1.064 229 V CA -0.890 61.380 62.300 -0.049 0.000 0.952 229 V CB 2.359 34.162 31.823 -0.034 0.000 1.020 229 V HN 0.637 nan 8.190 nan 0.000 0.439 230 L N 4.034 125.257 121.223 0.000 0.000 2.461 230 L HA 0.162 4.502 4.340 -0.001 0.000 0.272 230 L C 1.421 178.305 176.870 0.023 0.000 1.197 230 L CA 0.295 55.147 54.840 0.019 0.000 0.836 230 L CB 0.988 43.068 42.059 0.035 0.000 1.105 230 L HN 0.598 nan 8.230 nan 0.000 0.477 231 V N 2.150 122.081 119.914 0.029 0.000 2.548 231 V HA -0.186 3.933 4.120 -0.001 0.000 0.249 231 V C 1.948 178.062 176.094 0.034 0.000 1.055 231 V CA 1.815 64.135 62.300 0.033 0.000 1.065 231 V CB -0.139 31.707 31.823 0.038 0.000 0.681 231 V HN 0.897 nan 8.190 nan 0.000 0.462 232 E N 0.272 120.493 120.200 0.034 0.000 2.107 232 E HA -0.027 4.323 4.350 -0.001 0.000 0.191 232 E C 0.578 177.197 176.600 0.031 0.000 0.982 232 E CA 1.209 57.628 56.400 0.032 0.000 0.809 232 E CB 0.097 29.816 29.700 0.031 0.000 0.756 232 E HN 0.573 nan 8.360 nan 0.000 0.459 233 D N -0.402 120.018 120.400 0.033 0.000 2.602 233 D HA -0.010 4.630 4.640 -0.001 0.000 0.245 233 D C -0.521 175.797 176.300 0.030 0.000 1.325 233 D CA -0.375 53.645 54.000 0.033 0.000 0.952 233 D CB 0.943 41.767 40.800 0.039 0.000 1.317 233 D HN -0.063 nan 8.370 nan 0.000 0.577 234 D N 2.254 122.670 120.400 0.027 0.000 2.378 234 D HA -0.141 4.498 4.640 -0.001 0.000 0.222 234 D C 0.568 176.880 176.300 0.020 0.000 0.980 234 D CA 0.681 54.694 54.000 0.022 0.000 0.907 234 D CB 0.403 41.217 40.800 0.024 0.000 0.899 234 D HN 0.353 nan 8.370 nan 0.000 0.527 235 E N 0.040 120.257 120.200 0.028 0.000 2.474 235 E HA 0.120 4.470 4.350 -0.001 0.000 0.195 235 E C -0.006 176.621 176.600 0.044 0.000 1.039 235 E CA -0.026 56.393 56.400 0.033 0.000 0.881 235 E CB 1.385 31.107 29.700 0.037 0.000 0.970 235 E HN 0.183 nan 8.360 nan 0.000 0.486 236 V N 2.644 122.583 119.914 0.042 0.000 2.398 236 V HA 0.153 4.272 4.120 -0.001 0.000 0.286 236 V C 0.367 176.467 176.094 0.009 0.000 1.026 236 V CA -1.096 61.240 62.300 0.059 0.000 0.868 236 V CB 1.704 33.575 31.823 0.081 0.000 0.982 236 V HN 0.107 nan 8.190 nan 0.000 0.443 237 N N 4.375 123.055 118.700 -0.033 0.000 2.475 237 N HA 0.117 4.856 4.740 -0.001 0.000 0.267 237 N C 1.209 176.633 175.510 -0.144 0.000 1.169 237 N CA -0.160 52.773 53.050 -0.196 0.000 0.947 237 N CB 0.854 38.995 38.487 -0.577 0.000 1.061 237 N HN 0.567 nan 8.380 nan 0.000 0.466 238 R N 2.868 123.306 120.500 -0.103 0.000 2.117 238 R HA -0.184 4.156 4.340 -0.001 0.000 0.243 238 R C 1.943 178.244 176.300 0.001 0.000 1.143 238 R CA 1.577 57.660 56.100 -0.027 0.000 0.968 238 R CB -0.103 30.189 30.300 -0.013 0.000 0.863 238 R HN 0.662 nan 8.270 nan 0.000 0.444 239 M N -0.462 119.101 119.600 -0.063 0.000 2.254 239 M HA -0.133 4.346 4.480 -0.001 0.000 0.265 239 M C 1.593 177.905 176.300 0.020 0.000 1.066 239 M CA 1.651 56.969 55.300 0.031 0.000 1.123 239 M CB 0.030 32.636 32.600 0.010 0.000 1.388 239 M HN 0.251 nan 8.290 nan 0.000 0.425 240 H N -1.186 117.791 119.070 -0.155 0.000 2.357 240 H HA -0.182 4.373 4.556 -0.001 0.000 0.301 240 H C 1.948 176.958 175.328 -0.531 0.000 1.082 240 H CA 1.362 57.197 56.048 -0.354 0.000 1.342 240 H CB 0.084 29.703 29.762 -0.239 0.000 1.389 240 H HN 0.405 nan 8.280 nan 0.000 0.511 241 E N 0.794 120.966 120.200 -0.047 0.000 2.058 241 E HA -0.174 4.175 4.350 -0.001 0.000 0.194 241 E C 2.502 179.183 176.600 0.135 0.000 0.997 241 E CA 1.418 57.859 56.400 0.068 0.000 0.801 241 E CB -0.220 29.548 29.700 0.114 0.000 0.746 241 E HN 0.175 nan 8.360 nan 0.000 0.450 242 S N -0.820 114.994 115.700 0.189 0.000 2.368 242 S HA -0.108 4.361 4.470 -0.001 0.000 0.225 242 S C 1.943 176.766 174.600 0.372 0.000 1.030 242 S CA 1.229 59.674 58.200 0.408 0.000 0.999 242 S CB -0.363 63.135 63.200 0.497 0.000 0.844 242 S HN 0.362 nan 8.310 nan 0.000 0.459 243 L N 0.400 121.625 121.223 0.004 0.000 2.017 243 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 243 L C 2.452 179.342 176.870 0.033 0.000 1.073 243 L CA 1.980 56.663 54.840 -0.263 0.000 0.745 243 L CB -0.764 41.069 42.059 -0.375 0.000 0.894 243 L HN 0.501 nan 8.230 nan 0.000 0.432 244 H N -1.201 117.922 119.070 0.087 0.000 2.321 244 H HA -0.228 4.327 4.556 -0.001 0.000 0.300 244 H C 2.104 177.507 175.328 0.125 0.000 1.087 244 H CA 1.184 57.281 56.048 0.082 0.000 1.319 244 H CB 0.001 29.811 29.762 0.080 0.000 1.379 244 H HN 0.137 nan 8.280 nan 0.000 0.501 245 L N 0.513 121.934 121.223 0.331 0.000 2.042 245 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 245 L C 2.127 179.165 176.870 0.281 0.000 1.076 245 L CA 1.409 56.462 54.840 0.355 0.000 0.749 245 L CB -0.787 41.574 42.059 0.504 0.000 0.893 245 L HN 0.168 nan 8.230 nan 0.000 0.432 246 F N 0.515 120.438 119.950 -0.046 0.000 2.171 246 F HA -0.228 4.299 4.527 -0.001 0.000 0.300 246 F C 2.390 178.095 175.800 -0.158 0.000 1.090 246 F CA 1.815 59.530 58.000 -0.474 0.000 1.293 246 F CB -0.608 38.133 39.000 -0.431 0.000 1.013 246 F HN 0.362 nan 8.300 nan 0.000 0.486 247 N N -0.062 118.599 118.700 -0.065 0.000 2.104 247 N HA -0.193 4.547 4.740 -0.001 0.000 0.190 247 N C 1.795 177.253 175.510 -0.086 0.000 1.024 247 N CA 2.032 55.014 53.050 -0.113 0.000 0.853 247 N CB -0.429 38.067 38.487 0.016 0.000 1.008 247 N HN 0.282 nan 8.380 nan 0.000 0.424 248 S N 0.106 115.823 115.700 0.028 0.000 2.355 248 S HA -0.035 4.434 4.470 -0.001 0.000 0.222 248 S C 1.893 176.599 174.600 0.177 0.000 1.031 248 S CA 0.780 59.049 58.200 0.115 0.000 0.993 248 S CB -0.180 63.127 63.200 0.178 0.000 0.859 248 S HN 0.283 nan 8.310 nan 0.000 0.453 249 I N 1.383 122.040 120.570 0.145 0.000 2.163 249 I HA -0.142 4.028 4.170 -0.001 0.000 0.240 249 I C 2.764 178.946 176.117 0.109 0.000 1.081 249 I CA 0.646 62.075 61.300 0.215 0.000 1.353 249 I CB -1.649 36.477 38.000 0.210 0.000 1.054 249 I HN 0.400 nan 8.210 nan 0.000 0.407 250 C N 2.189 121.296 119.300 -0.322 0.000 2.398 250 C HA -0.182 4.277 4.460 -0.001 0.000 0.276 250 C C 2.091 177.007 174.990 -0.124 0.000 1.222 250 C CA 1.173 59.929 59.018 -0.437 0.000 1.746 250 C CB -1.252 25.856 27.740 -1.053 0.000 2.039 250 C HN 0.498 nan 8.230 nan 0.000 0.470 251 N N -0.203 118.443 118.700 -0.090 0.000 2.327 251 N HA 0.101 4.841 4.740 -0.001 0.000 0.231 251 N C -0.296 175.231 175.510 0.028 0.000 1.130 251 N CA 0.114 53.146 53.050 -0.030 0.000 0.845 251 N CB -0.518 37.932 38.487 -0.061 0.000 1.073 251 N HN 0.739 nan 8.380 nan 0.000 0.496 252 H N 1.231 120.310 119.070 0.015 0.000 2.683 252 H HA 0.082 4.637 4.556 -0.001 0.000 0.339 252 H C 1.742 176.995 175.328 -0.126 0.000 1.081 252 H CA -0.193 55.815 56.048 -0.066 0.000 1.432 252 H CB 0.991 30.619 29.762 -0.222 0.000 1.462 252 H HN 0.119 nan 8.280 nan 0.000 0.557 253 R N 2.826 123.085 120.500 -0.402 0.000 2.096 253 R HA -0.252 4.087 4.340 -0.001 0.000 0.240 253 R C 0.908 177.105 176.300 -0.172 0.000 1.139 253 R CA 1.914 57.850 56.100 -0.273 0.000 0.952 253 R CB -0.840 29.240 30.300 -0.366 0.000 0.854 253 R HN 0.601 nan 8.270 nan 0.000 0.436 254 Y N 0.199 120.414 120.300 -0.143 0.000 2.574 254 Y HA -0.044 4.505 4.550 -0.001 0.000 0.294 254 Y C 0.993 176.814 175.900 -0.131 0.000 1.142 254 Y CA 0.694 58.689 58.100 -0.174 0.000 1.314 254 Y CB 0.104 38.415 38.460 -0.248 0.000 0.991 254 Y HN 0.016 nan 8.280 nan 0.000 0.555 255 F N -1.931 118.134 119.950 0.193 0.000 2.647 255 F HA 0.416 4.942 4.527 -0.001 0.000 0.300 255 F C 1.789 177.605 175.800 0.026 0.000 1.106 255 F CA -0.701 57.335 58.000 0.059 0.000 1.313 255 F CB -1.012 37.979 39.000 -0.016 0.000 1.007 255 F HN -0.051 nan 8.300 nan 0.000 0.536 256 A N 0.374 123.281 122.820 0.144 0.000 1.948 256 A HA -0.207 4.112 4.320 -0.001 0.000 0.220 256 A C 2.111 179.737 177.584 0.071 0.000 1.177 256 A CA 2.549 54.628 52.037 0.071 0.000 0.636 256 A CB -1.023 17.985 19.000 0.014 0.000 0.815 256 A HN 0.362 nan 8.150 nan 0.000 0.449 257 T N -3.333 111.273 114.554 0.086 0.000 3.085 257 T HA 0.262 4.611 4.350 -0.001 0.000 0.264 257 T C 0.586 175.335 174.700 0.081 0.000 1.019 257 T CA 0.546 62.687 62.100 0.069 0.000 0.910 257 T CB -0.569 68.329 68.868 0.050 0.000 1.059 257 T HN 0.553 nan 8.240 nan 0.000 0.542 258 T N 0.840 115.461 114.554 0.113 0.000 2.882 258 T HA 0.509 4.859 4.350 -0.001 0.000 0.287 258 T C -0.023 174.712 174.700 0.059 0.000 0.992 258 T CA -0.495 61.655 62.100 0.084 0.000 1.076 258 T CB 1.108 70.034 68.868 0.097 0.000 0.961 258 T HN 0.102 nan 8.240 nan 0.000 0.490 259 S N 3.322 119.056 115.700 0.057 0.000 2.510 259 S HA 0.367 4.836 4.470 -0.001 0.000 0.279 259 S C 0.103 174.748 174.600 0.075 0.000 1.284 259 S CA -0.603 57.659 58.200 0.103 0.000 1.059 259 S CB -0.280 62.987 63.200 0.111 0.000 0.901 259 S HN 0.634 nan 8.310 nan 0.000 0.491 260 I N 3.349 123.988 120.570 0.117 0.000 2.404 260 I HA 0.439 4.608 4.170 -0.001 0.000 0.293 260 I C -0.717 175.530 176.117 0.216 0.000 0.992 260 I CA -0.784 60.575 61.300 0.099 0.000 1.149 260 I CB 1.712 39.745 38.000 0.056 0.000 1.315 260 I HN 0.249 nan 8.210 nan 0.000 0.446 261 V N 6.630 126.657 119.914 0.189 0.000 2.540 261 V HA 0.397 4.516 4.120 -0.001 0.000 0.302 261 V C -0.546 175.675 176.094 0.211 0.000 1.035 261 V CA -0.717 61.737 62.300 0.256 0.000 0.873 261 V CB 2.354 34.313 31.823 0.227 0.000 0.992 261 V HN 0.430 nan 8.190 nan 0.000 0.428 262 L N 5.044 126.421 121.223 0.257 0.000 2.272 262 L HA 0.640 4.979 4.340 -0.001 0.000 0.289 262 L C -1.175 175.901 176.870 0.344 0.000 1.032 262 L CA 0.142 55.076 54.840 0.157 0.000 0.810 262 L CB 0.870 42.870 42.059 -0.099 0.000 1.205 262 L HN 0.438 nan 8.230 nan 0.000 0.422 263 F N 6.252 126.193 119.950 -0.014 0.000 2.334 263 F HA 0.376 4.903 4.527 -0.001 0.000 0.367 263 F C -0.043 175.684 175.800 -0.122 0.000 1.115 263 F CA -0.960 57.027 58.000 -0.021 0.000 1.116 263 F CB 0.917 39.909 39.000 -0.013 0.000 1.230 263 F HN 0.288 nan 8.300 nan 0.000 0.484 264 L N 4.447 125.666 121.223 -0.006 0.000 2.375 264 L HA 0.176 4.516 4.340 -0.001 0.000 0.276 264 L C 0.414 177.237 176.870 -0.077 0.000 1.162 264 L CA -0.283 54.466 54.840 -0.151 0.000 0.991 264 L CB -0.302 41.621 42.059 -0.226 0.000 1.315 264 L HN 0.466 nan 8.230 nan 0.000 0.431 265 N N 2.805 121.485 118.700 -0.033 0.000 2.445 265 N HA 0.160 4.899 4.740 -0.001 0.000 0.264 265 N C -0.055 175.464 175.510 0.015 0.000 1.227 265 N CA -0.182 52.871 53.050 0.004 0.000 0.963 265 N CB 0.561 39.073 38.487 0.041 0.000 1.188 265 N HN 0.319 nan 8.380 nan 0.000 0.491 266 K N -0.648 119.777 120.400 0.041 0.000 3.161 266 K HA -0.222 4.098 4.320 -0.001 0.000 0.270 266 K C 0.463 177.158 176.600 0.158 0.000 1.115 266 K CA 0.861 57.194 56.287 0.077 0.000 0.789 266 K CB -1.288 31.257 32.500 0.074 0.000 1.256 266 K HN 0.746 nan 8.250 nan 0.000 0.492 267 K N 0.311 120.813 120.400 0.171 0.000 2.211 267 K HA -0.180 4.140 4.320 -0.001 0.000 0.203 267 K C 1.382 178.187 176.600 0.341 0.000 1.050 267 K CA 1.840 58.336 56.287 0.349 0.000 0.945 267 K CB -0.011 32.704 32.500 0.359 0.000 0.732 267 K HN 0.374 nan 8.250 nan 0.000 0.451 268 D N 1.710 122.211 120.400 0.168 0.000 2.117 268 D HA -0.144 4.496 4.640 -0.001 0.000 0.198 268 D C 2.024 178.393 176.300 0.115 0.000 0.982 268 D CA 1.070 55.124 54.000 0.091 0.000 0.828 268 D CB -0.497 40.327 40.800 0.040 0.000 0.967 268 D HN 0.182 nan 8.370 nan 0.000 0.464 269 V N 0.253 120.254 119.914 0.146 0.000 2.453 269 V HA -0.146 3.973 4.120 -0.001 0.000 0.247 269 V C 2.334 178.557 176.094 0.215 0.000 1.048 269 V CA 1.205 63.590 62.300 0.141 0.000 1.049 269 V CB -0.877 31.017 31.823 0.118 0.000 0.672 269 V HN 0.045 nan 8.190 nan 0.000 0.457 270 F N 2.448 122.488 119.950 0.150 0.000 2.102 270 F HA -0.239 4.287 4.527 -0.001 0.000 0.298 270 F C 2.794 178.739 175.800 0.241 0.000 1.105 270 F CA 1.754 59.884 58.000 0.218 0.000 1.239 270 F CB -0.705 38.428 39.000 0.221 0.000 0.991 270 F HN 0.254 nan 8.300 nan 0.000 0.474 271 S N -0.327 115.466 115.700 0.155 0.000 2.387 271 S HA -0.231 4.238 4.470 -0.001 0.000 0.230 271 S C 1.851 176.400 174.600 -0.085 0.000 1.035 271 S CA 1.547 59.735 58.200 -0.020 0.000 1.014 271 S CB -0.637 62.481 63.200 -0.137 0.000 0.836 271 S HN 0.505 nan 8.310 nan 0.000 0.466 272 E N 1.490 121.675 120.200 -0.026 0.000 2.060 272 E HA 0.058 4.407 4.350 -0.001 0.000 0.189 272 E C 2.076 178.664 176.600 -0.020 0.000 0.974 272 E CA 0.855 57.244 56.400 -0.018 0.000 0.808 272 E CB -0.447 29.260 29.700 0.012 0.000 0.768 272 E HN 0.708 nan 8.360 nan 0.000 0.453 273 K N 0.742 121.145 120.400 0.006 0.000 2.063 273 K HA -0.145 4.175 4.320 -0.001 0.000 0.208 273 K C 2.107 178.751 176.600 0.073 0.000 1.048 273 K CA 0.849 57.161 56.287 0.041 0.000 0.928 273 K CB -0.177 32.390 32.500 0.112 0.000 0.713 273 K HN -0.023 nan 8.250 nan 0.000 0.442 274 I N 2.036 122.571 120.570 -0.058 0.000 2.423 274 I HA -0.232 3.938 4.170 -0.001 0.000 0.254 274 I C 1.413 177.530 176.117 0.001 0.000 1.151 274 I CA 1.555 62.795 61.300 -0.100 0.000 1.421 274 I CB -0.064 37.603 38.000 -0.556 0.000 1.079 274 I HN 0.116 nan 8.210 nan 0.000 0.431 275 K N -0.352 120.038 120.400 -0.016 0.000 2.288 275 K HA -0.076 4.243 4.320 -0.001 0.000 0.201 275 K C 1.670 178.297 176.600 0.046 0.000 1.048 275 K CA 0.693 56.989 56.287 0.016 0.000 0.956 275 K CB 0.104 32.602 32.500 -0.003 0.000 0.746 275 K HN 0.141 nan 8.250 nan 0.000 0.461 276 K N -0.703 119.719 120.400 0.037 0.000 2.435 276 K HA 0.225 4.544 4.320 -0.001 0.000 0.199 276 K C -0.144 176.438 176.600 -0.029 0.000 1.153 276 K CA 0.153 56.444 56.287 0.006 0.000 0.974 276 K CB 1.543 34.028 32.500 -0.026 0.000 0.997 276 K HN -0.018 nan 8.250 nan 0.000 0.547 277 A N 1.167 124.019 122.820 0.052 0.000 2.330 277 A HA 0.512 4.831 4.320 -0.001 0.000 0.313 277 A C -1.125 176.644 177.584 0.310 0.000 1.124 277 A CA -0.577 51.492 52.037 0.054 0.000 0.774 277 A CB 0.169 19.167 19.000 -0.002 0.000 1.198 277 A HN 0.259 nan 8.150 nan 0.000 0.465 278 H N 1.847 121.052 119.070 0.225 0.000 2.683 278 H HA 0.143 4.699 4.556 -0.000 0.000 0.339 278 H C 0.990 176.506 175.328 0.314 0.000 1.081 278 H CA -0.686 55.493 56.048 0.220 0.000 1.432 278 H CB 1.239 31.093 29.762 0.153 0.000 1.462 278 H HN 0.612 nan 8.280 nan 0.000 0.557 279 L N 2.778 124.185 121.223 0.308 0.000 2.191 279 L HA -0.179 4.160 4.340 -0.001 0.000 0.212 279 L C 2.112 179.155 176.870 0.288 0.000 1.103 279 L CA 1.501 56.421 54.840 0.134 0.000 0.769 279 L CB -0.593 41.378 42.059 -0.147 0.000 0.908 279 L HN 0.723 nan 8.230 nan 0.000 0.438 280 S N -1.309 114.597 115.700 0.344 0.000 2.500 280 S HA -0.171 4.298 4.470 -0.001 0.000 0.239 280 S C 1.966 176.703 174.600 0.229 0.000 0.989 280 S CA 1.276 59.657 58.200 0.301 0.000 0.951 280 S CB -0.929 62.416 63.200 0.242 0.000 0.759 280 S HN 0.550 nan 8.310 nan 0.000 0.523 281 I N 0.685 121.388 120.570 0.222 0.000 2.226 281 I HA -0.185 3.984 4.170 -0.001 0.000 0.245 281 I C 2.805 178.953 176.117 0.052 0.000 1.100 281 I CA 1.256 62.632 61.300 0.127 0.000 1.374 281 I CB -0.479 37.581 38.000 0.100 0.000 1.057 281 I HN 0.540 nan 8.210 nan 0.000 0.413 282 C N 0.304 119.609 119.300 0.009 0.000 2.538 282 C HA 0.034 4.493 4.460 -0.001 0.000 0.281 282 C C 1.033 175.877 174.990 -0.244 0.000 1.320 282 C CA -0.115 58.728 59.018 -0.291 0.000 1.714 282 C CB -0.630 26.790 27.740 -0.533 0.000 2.095 282 C HN 0.276 nan 8.230 nan 0.000 0.497 283 F N 2.401 122.508 119.950 0.262 0.000 2.366 283 F HA 0.381 4.908 4.527 -0.001 0.000 0.357 283 F C -1.358 174.570 175.800 0.213 0.000 1.107 283 F CA -2.769 55.391 58.000 0.266 0.000 1.208 283 F CB 0.282 39.475 39.000 0.322 0.000 1.464 283 F HN 0.145 nan 8.300 nan 0.000 0.501 284 P HA -0.205 nan 4.420 nan 0.000 0.220 284 P C 0.525 177.940 177.300 0.192 0.000 1.144 284 P CA 1.525 64.752 63.100 0.211 0.000 0.800 284 P CB 0.025 31.821 31.700 0.161 0.000 0.772 285 D N -2.784 117.761 120.400 0.241 0.000 2.347 285 D HA -0.166 4.473 4.640 -0.001 0.000 0.215 285 D C 0.639 177.021 176.300 0.136 0.000 0.976 285 D CA -0.086 54.026 54.000 0.187 0.000 0.884 285 D CB -1.018 39.919 40.800 0.229 0.000 0.915 285 D HN 0.127 nan 8.370 nan 0.000 0.526 286 Y N 1.803 122.085 120.300 -0.031 0.000 2.537 286 Y HA 0.185 4.736 4.550 0.001 0.000 0.339 286 Y C 0.185 175.979 175.900 -0.176 0.000 1.066 286 Y CA -0.897 57.029 58.100 -0.290 0.000 1.357 286 Y CB 0.251 38.505 38.460 -0.344 0.000 1.175 286 Y HN -0.120 nan 8.280 nan 0.000 0.525 287 N N 4.261 122.571 118.700 -0.651 0.000 2.328 287 N HA 0.182 4.921 4.740 -0.001 0.000 0.247 287 N C 0.194 175.273 175.510 -0.717 0.000 1.165 287 N CA 0.214 52.951 53.050 -0.521 0.000 0.873 287 N CB 0.880 39.211 38.487 -0.261 0.000 1.125 287 N HN 0.809 nan 8.380 nan 0.000 0.513 288 G N 0.916 108.824 108.800 -1.486 0.000 2.601 288 G HA2 0.489 4.448 3.960 -0.001 0.000 0.317 288 G HA3 0.489 4.448 3.960 -0.001 0.000 0.317 288 G C -2.663 171.930 174.900 -0.511 0.000 1.246 288 G CA -1.068 43.457 45.100 -0.958 0.000 1.012 288 G HN -0.086 nan 8.290 nan 0.000 0.494 289 P HA 0.143 nan 4.420 nan 0.000 0.276 289 P C -0.701 176.690 177.300 0.150 0.000 1.230 289 P CA -0.324 62.775 63.100 -0.002 0.000 0.776 289 P CB 1.075 32.781 31.700 0.011 0.000 0.888 290 N N 1.086 119.851 118.700 0.107 0.000 3.050 290 N HA 0.134 4.874 4.740 -0.001 0.000 0.289 290 N C 0.136 175.685 175.510 0.064 0.000 1.209 290 N CA -0.068 53.058 53.050 0.127 0.000 1.154 290 N CB -0.133 38.428 38.487 0.123 0.000 1.444 290 N HN 0.484 nan 8.380 nan 0.000 0.529 291 T N -3.091 111.508 114.554 0.075 0.000 2.908 291 T HA 0.138 4.488 4.350 -0.001 0.000 0.290 291 T C 0.841 175.580 174.700 0.065 0.000 1.034 291 T CA -0.832 61.305 62.100 0.061 0.000 1.010 291 T CB 1.219 70.138 68.868 0.085 0.000 1.068 291 T HN 0.259 nan 8.240 nan 0.000 0.481 292 Y N 2.113 122.376 120.300 -0.062 0.000 2.069 292 Y HA -0.260 4.290 4.550 -0.001 0.000 0.278 292 Y C 2.450 178.473 175.900 0.205 0.000 1.175 292 Y CA 2.646 60.750 58.100 0.007 0.000 1.134 292 Y CB -0.249 38.212 38.460 0.002 0.000 0.965 292 Y HN 0.936 nan 8.280 nan 0.000 0.498 293 E N -0.948 119.336 120.200 0.140 0.000 2.046 293 E HA -0.185 4.164 4.350 -0.001 0.000 0.190 293 E C 1.718 178.341 176.600 0.039 0.000 0.982 293 E CA 1.479 57.906 56.400 0.045 0.000 0.800 293 E CB -0.512 29.267 29.700 0.130 0.000 0.756 293 E HN 0.490 nan 8.360 nan 0.000 0.449 294 D N 1.194 121.649 120.400 0.092 0.000 2.097 294 D HA -0.089 4.550 4.640 -0.001 0.000 0.197 294 D C 2.108 178.487 176.300 0.132 0.000 0.984 294 D CA 1.604 55.684 54.000 0.133 0.000 0.826 294 D CB -0.165 40.738 40.800 0.171 0.000 0.973 294 D HN 0.351 nan 8.370 nan 0.000 0.460 295 A N 1.145 124.027 122.820 0.102 0.000 1.930 295 A HA -0.026 4.294 4.320 -0.001 0.000 0.217 295 A C 2.364 179.970 177.584 0.036 0.000 1.175 295 A CA 2.020 54.045 52.037 -0.020 0.000 0.627 295 A CB -1.001 18.033 19.000 0.056 0.000 0.815 295 A HN 0.300 nan 8.150 nan 0.000 0.443 296 G N 0.047 108.897 108.800 0.083 0.000 2.418 296 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.217 296 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.217 296 G C 1.561 176.370 174.900 -0.152 0.000 1.158 296 G CA 1.077 46.064 45.100 -0.189 0.000 0.771 296 G HN 0.613 nan 8.290 nan 0.000 0.545 297 N N -0.392 118.270 118.700 -0.064 0.000 2.142 297 N HA -0.162 4.578 4.740 -0.001 0.000 0.186 297 N C 1.976 177.475 175.510 -0.019 0.000 1.023 297 N CA 1.149 54.180 53.050 -0.033 0.000 0.852 297 N CB -0.277 38.220 38.487 0.017 0.000 0.998 297 N HN 0.361 nan 8.380 nan 0.000 0.424 298 Y N 1.818 122.040 120.300 -0.131 0.000 2.128 298 Y HA -0.100 4.450 4.550 -0.001 0.000 0.284 298 Y C 2.416 178.166 175.900 -0.249 0.000 1.154 298 Y CA 1.575 59.559 58.100 -0.194 0.000 1.149 298 Y CB -0.380 37.875 38.460 -0.341 0.000 0.976 298 Y HN 0.041 nan 8.280 nan 0.000 0.505 299 I N 0.194 120.701 120.570 -0.105 0.000 2.163 299 I HA -0.366 3.803 4.170 -0.001 0.000 0.243 299 I C 2.573 178.687 176.117 -0.004 0.000 1.085 299 I CA 1.889 63.163 61.300 -0.043 0.000 1.347 299 I CB -0.525 37.482 38.000 0.012 0.000 1.044 299 I HN 0.178 nan 8.210 nan 0.000 0.408 300 K N 1.004 121.360 120.400 -0.074 0.000 2.044 300 K HA -0.193 4.127 4.320 -0.001 0.000 0.210 300 K C 2.074 178.644 176.600 -0.049 0.000 1.049 300 K CA 1.710 57.959 56.287 -0.062 0.000 0.927 300 K CB -0.033 32.410 32.500 -0.096 0.000 0.713 300 K HN 0.124 nan 8.250 nan 0.000 0.443 301 V N 1.586 121.415 119.914 -0.142 0.000 2.407 301 V HA -0.247 3.873 4.120 -0.001 0.000 0.248 301 V C 2.447 178.411 176.094 -0.218 0.000 1.055 301 V CA 1.601 63.792 62.300 -0.182 0.000 1.049 301 V CB -0.495 31.175 31.823 -0.256 0.000 0.662 301 V HN 0.406 nan 8.190 nan 0.000 0.455 302 Q N -0.736 118.860 119.800 -0.340 0.000 2.096 302 Q HA -0.166 4.173 4.340 -0.001 0.000 0.204 302 Q C 2.106 177.996 176.000 -0.182 0.000 0.982 302 Q CA 1.847 57.437 55.803 -0.355 0.000 0.850 302 Q CB -0.563 27.865 28.738 -0.517 0.000 0.901 302 Q HN 0.623 nan 8.270 nan 0.000 0.422 303 F N 0.596 120.475 119.950 -0.119 0.000 2.074 303 F HA -0.093 4.433 4.527 -0.001 0.000 0.293 303 F C 2.339 178.210 175.800 0.118 0.000 1.116 303 F CA 0.804 58.763 58.000 -0.068 0.000 1.212 303 F CB -0.559 38.222 39.000 -0.364 0.000 0.998 303 F HN -0.037 nan 8.300 nan 0.000 0.471 304 L N 0.020 121.378 121.223 0.225 0.000 2.187 304 L HA -0.236 4.104 4.340 -0.001 0.000 0.213 304 L C 2.245 179.178 176.870 0.105 0.000 1.100 304 L CA 1.544 56.491 54.840 0.179 0.000 0.765 304 L CB -0.827 41.268 42.059 0.060 0.000 0.904 304 L HN 0.307 nan 8.230 nan 0.000 0.437 305 E N 0.878 121.103 120.200 0.042 0.000 2.338 305 E HA -0.179 4.170 4.350 -0.001 0.000 0.197 305 E C 2.108 178.711 176.600 0.005 0.000 1.007 305 E CA 0.526 56.920 56.400 -0.010 0.000 0.849 305 E CB 0.080 29.736 29.700 -0.073 0.000 0.774 305 E HN 0.564 nan 8.360 nan 0.000 0.506 306 L N 0.767 122.023 121.223 0.055 0.000 2.492 306 L HA 0.017 4.356 4.340 -0.001 0.000 0.223 306 L C 1.029 177.875 176.870 -0.039 0.000 1.132 306 L CA -0.254 54.594 54.840 0.014 0.000 0.850 306 L CB -0.212 41.874 42.059 0.046 0.000 0.966 306 L HN 0.031 nan 8.230 nan 0.000 0.454 307 N N 1.018 119.708 118.700 -0.015 0.000 2.416 307 N HA -0.059 4.680 4.740 -0.001 0.000 0.271 307 N C 1.035 176.517 175.510 -0.046 0.000 1.245 307 N CA 0.216 53.234 53.050 -0.053 0.000 0.940 307 N CB 0.641 39.118 38.487 -0.017 0.000 1.175 307 N HN 0.007 nan 8.380 nan 0.000 0.483 308 M N 2.885 122.451 119.600 -0.056 0.000 2.086 308 M HA -0.131 4.348 4.480 -0.001 0.000 0.261 308 M C 1.221 177.500 176.300 -0.036 0.000 1.067 308 M CA 1.412 56.687 55.300 -0.043 0.000 1.116 308 M CB -0.655 31.918 32.600 -0.045 0.000 1.348 308 M HN 0.589 nan 8.290 nan 0.000 0.407 309 R N 0.226 120.705 120.500 -0.035 0.000 3.192 309 R HA 0.129 4.468 4.340 -0.001 0.000 0.264 309 R C 1.215 177.497 176.300 -0.031 0.000 1.464 309 R CA -0.051 56.032 56.100 -0.028 0.000 1.309 309 R CB -0.725 29.562 30.300 -0.022 0.000 1.283 309 R HN 0.118 nan 8.270 nan 0.000 0.584 310 R N 1.848 122.328 120.500 -0.033 0.000 2.119 310 R HA -0.189 4.150 4.340 -0.001 0.000 0.246 310 R C 0.421 176.699 176.300 -0.037 0.000 1.146 310 R CA 2.450 58.528 56.100 -0.036 0.000 0.962 310 R CB -0.367 29.915 30.300 -0.031 0.000 0.863 310 R HN 0.393 nan 8.270 nan 0.000 0.442 311 D N -1.393 118.990 120.400 -0.028 0.000 2.264 311 D HA -0.075 4.564 4.640 -0.001 0.000 0.208 311 D C 1.370 177.657 176.300 -0.021 0.000 0.966 311 D CA 1.157 55.143 54.000 -0.023 0.000 0.864 311 D CB 0.298 41.087 40.800 -0.019 0.000 0.933 311 D HN 0.115 nan 8.370 nan 0.000 0.499 312 V N -0.431 119.470 119.914 -0.022 0.000 2.784 312 V HA 0.044 4.163 4.120 -0.001 0.000 0.231 312 V C 0.835 176.917 176.094 -0.019 0.000 1.128 312 V CA -0.035 62.256 62.300 -0.015 0.000 1.178 312 V CB -0.039 31.777 31.823 -0.011 0.000 0.943 312 V HN -0.077 nan 8.190 nan 0.000 0.500 313 K N 2.368 122.753 120.400 -0.024 0.000 2.273 313 K HA 0.128 4.447 4.320 -0.001 0.000 0.287 313 K C -0.592 175.959 176.600 -0.082 0.000 1.089 313 K CA -0.175 56.093 56.287 -0.032 0.000 0.909 313 K CB 0.314 32.807 32.500 -0.013 0.000 1.123 313 K HN 0.295 nan 8.250 nan 0.000 0.473 314 E N 4.904 125.020 120.200 -0.141 0.000 2.194 314 E HA 0.127 4.477 4.350 -0.001 0.000 0.284 314 E C 0.103 176.404 176.600 -0.497 0.000 1.035 314 E CA -0.263 55.977 56.400 -0.266 0.000 0.836 314 E CB 0.990 30.527 29.700 -0.273 0.000 1.070 314 E HN 0.534 nan 8.360 nan 0.000 0.401 315 I N 3.468 123.829 120.570 -0.349 0.000 2.396 315 I HA 0.132 4.301 4.170 -0.001 0.000 0.292 315 I C -0.180 175.706 176.117 -0.384 0.000 0.999 315 I CA -0.706 60.425 61.300 -0.282 0.000 1.310 315 I CB 0.375 38.388 38.000 0.022 0.000 1.404 315 I HN 0.331 nan 8.210 nan 0.000 0.496 316 Y N 3.990 124.336 120.300 0.077 0.000 2.320 316 Y HA 0.443 4.992 4.550 -0.001 0.000 0.324 316 Y C 0.585 176.520 175.900 0.058 0.000 1.190 316 Y CA -0.285 57.843 58.100 0.048 0.000 1.215 316 Y CB 1.398 39.913 38.460 0.092 0.000 1.221 316 Y HN 0.435 nan 8.280 nan 0.000 0.486 317 S N 1.692 117.431 115.700 0.066 0.000 2.570 317 S HA 0.601 5.070 4.470 -0.001 0.000 0.286 317 S C -1.673 172.810 174.600 -0.196 0.000 1.099 317 S CA -0.584 57.625 58.200 0.015 0.000 0.913 317 S CB 0.762 63.933 63.200 -0.048 0.000 1.085 317 S HN 0.706 nan 8.310 nan 0.000 0.480 318 H N 2.381 121.482 119.070 0.051 0.000 3.029 318 H HA 0.309 4.864 4.556 -0.001 0.000 0.358 318 H C -0.975 174.305 175.328 -0.081 0.000 1.129 318 H CA -0.778 55.257 56.048 -0.021 0.000 1.230 318 H CB 1.531 31.221 29.762 -0.119 0.000 1.827 318 H HN 0.455 nan 8.280 nan 0.000 0.530 319 M N 2.884 122.522 119.600 0.064 0.000 2.146 319 M HA 0.210 4.690 4.480 -0.001 0.000 0.357 319 M C 0.605 176.911 176.300 0.011 0.000 1.261 319 M CA -0.156 55.157 55.300 0.023 0.000 1.106 319 M CB 0.456 33.104 32.600 0.079 0.000 1.612 319 M HN 0.700 nan 8.290 nan 0.000 0.470 320 T N -0.655 113.873 114.554 -0.044 0.000 2.887 320 T HA 0.608 4.958 4.350 -0.001 0.000 0.292 320 T C -0.735 173.951 174.700 -0.023 0.000 1.087 320 T CA -0.859 61.185 62.100 -0.093 0.000 1.009 320 T CB 2.173 70.862 68.868 -0.299 0.000 1.203 320 T HN 0.787 nan 8.240 nan 0.000 0.518 321 C N 1.905 121.184 119.300 -0.035 0.000 2.801 321 C HA 0.771 5.230 4.460 -0.001 0.000 0.296 321 C C 1.763 176.729 174.990 -0.039 0.000 1.054 321 C CA 0.039 59.047 59.018 -0.017 0.000 1.442 321 C CB -1.040 26.695 27.740 -0.010 0.000 1.860 321 C HN 1.153 nan 8.230 nan 0.000 0.459 322 A N 3.162 125.965 122.820 -0.027 0.000 1.986 322 A HA -0.154 4.165 4.320 -0.001 0.000 0.220 322 A C 2.107 179.657 177.584 -0.057 0.000 1.171 322 A CA 2.686 54.709 52.037 -0.023 0.000 0.640 322 A CB -0.650 18.355 19.000 0.008 0.000 0.811 322 A HN 1.194 nan 8.150 nan 0.000 0.451 323 T N -2.766 111.742 114.554 -0.075 0.000 3.118 323 T HA 0.021 4.371 4.350 -0.001 0.000 0.260 323 T C 0.507 175.142 174.700 -0.108 0.000 1.139 323 T CA 0.606 62.637 62.100 -0.116 0.000 1.085 323 T CB -0.149 68.623 68.868 -0.160 0.000 0.934 323 T HN 0.346 nan 8.240 nan 0.000 0.518 324 D N 1.620 121.972 120.400 -0.080 0.000 2.411 324 D HA 0.211 4.850 4.640 -0.001 0.000 0.225 324 D C 0.799 177.057 176.300 -0.071 0.000 1.156 324 D CA -0.071 53.888 54.000 -0.069 0.000 0.874 324 D CB 1.362 42.132 40.800 -0.050 0.000 1.034 324 D HN 0.055 nan 8.370 nan 0.000 0.502 325 T N 2.862 117.366 114.554 -0.084 0.000 2.665 325 T HA -0.206 4.143 4.350 -0.001 0.000 0.268 325 T C 1.728 176.381 174.700 -0.079 0.000 1.035 325 T CA 1.169 63.211 62.100 -0.097 0.000 1.151 325 T CB 0.119 68.923 68.868 -0.106 0.000 0.862 325 T HN 0.427 nan 8.240 nan 0.000 0.438 326 Q N 0.822 120.588 119.800 -0.056 0.000 2.124 326 Q HA -0.052 4.287 4.340 -0.001 0.000 0.202 326 Q C 2.287 178.295 176.000 0.014 0.000 0.977 326 Q CA 1.014 56.800 55.803 -0.029 0.000 0.850 326 Q CB -0.737 27.982 28.738 -0.033 0.000 0.901 326 Q HN 0.636 nan 8.270 nan 0.000 0.429 327 N N 0.209 118.909 118.700 0.001 0.000 2.058 327 N HA -0.135 4.604 4.740 -0.001 0.000 0.191 327 N C 1.789 177.329 175.510 0.050 0.000 1.037 327 N CA 1.622 54.696 53.050 0.040 0.000 0.848 327 N CB 0.207 38.692 38.487 -0.004 0.000 1.021 327 N HN 0.035 nan 8.380 nan 0.000 0.422 328 V N 1.774 121.675 119.914 -0.022 0.000 2.392 328 V HA -0.216 3.903 4.120 -0.001 0.000 0.249 328 V C 2.565 178.657 176.094 -0.002 0.000 1.059 328 V CA 1.713 63.989 62.300 -0.040 0.000 1.051 328 V CB -0.643 31.142 31.823 -0.063 0.000 0.658 328 V HN 0.400 nan 8.190 nan 0.000 0.455 329 K N -0.267 120.120 120.400 -0.022 0.000 2.026 329 K HA -0.234 4.085 4.320 -0.001 0.000 0.208 329 K C 2.162 178.814 176.600 0.087 0.000 1.048 329 K CA 2.038 58.309 56.287 -0.027 0.000 0.929 329 K CB -0.338 32.121 32.500 -0.069 0.000 0.713 329 K HN 0.389 nan 8.250 nan 0.000 0.439 330 F N 1.282 121.224 119.950 -0.014 0.000 2.075 330 F HA -0.206 4.321 4.527 -0.001 0.000 0.297 330 F C 1.788 177.583 175.800 -0.008 0.000 1.113 330 F CA 1.512 59.516 58.000 0.006 0.000 1.218 330 F CB -0.609 38.385 39.000 -0.012 0.000 0.984 330 F HN -0.179 nan 8.300 nan 0.000 0.472 331 V N 0.111 119.863 119.914 -0.270 0.000 2.332 331 V HA -0.311 3.808 4.120 -0.001 0.000 0.248 331 V C 2.287 178.183 176.094 -0.330 0.000 1.055 331 V CA 2.192 64.176 62.300 -0.526 0.000 1.038 331 V CB -1.067 30.448 31.823 -0.514 0.000 0.651 331 V HN 0.466 nan 8.190 nan 0.000 0.450 332 F N 1.245 121.095 119.950 -0.167 0.000 2.234 332 F HA -0.145 4.381 4.527 -0.001 0.000 0.299 332 F C 2.105 177.934 175.800 0.048 0.000 1.087 332 F CA 1.869 59.861 58.000 -0.013 0.000 1.340 332 F CB -0.254 38.753 39.000 0.011 0.000 1.031 332 F HN 0.298 nan 8.300 nan 0.000 0.500 333 D N -0.084 120.378 120.400 0.102 0.000 2.097 333 D HA -0.198 4.441 4.640 -0.001 0.000 0.195 333 D C 2.285 178.541 176.300 -0.073 0.000 0.989 333 D CA 1.437 55.553 54.000 0.193 0.000 0.827 333 D CB -0.200 40.703 40.800 0.171 0.000 0.966 333 D HN 0.260 nan 8.370 nan 0.000 0.456 334 A N -0.100 122.554 122.820 -0.277 0.000 1.883 334 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 334 A C 2.503 179.943 177.584 -0.240 0.000 1.186 334 A CA 1.686 53.552 52.037 -0.286 0.000 0.624 334 A CB -0.991 17.769 19.000 -0.400 0.000 0.822 334 A HN 0.229 nan 8.150 nan 0.000 0.444 335 V N -0.175 119.563 119.914 -0.294 0.000 2.332 335 V HA -0.255 3.864 4.120 -0.001 0.000 0.248 335 V C 2.735 178.651 176.094 -0.296 0.000 1.055 335 V CA 2.522 64.650 62.300 -0.286 0.000 1.038 335 V CB -1.287 30.339 31.823 -0.329 0.000 0.651 335 V HN 0.623 nan 8.190 nan 0.000 0.450 336 T N -0.619 113.739 114.554 -0.327 0.000 2.788 336 T HA -0.185 4.165 4.350 -0.001 0.000 0.268 336 T C 1.628 176.252 174.700 -0.127 0.000 1.044 336 T CA 1.581 63.602 62.100 -0.132 0.000 1.139 336 T CB -0.365 68.521 68.868 0.029 0.000 0.867 336 T HN 0.471 nan 8.240 nan 0.000 0.454 337 D N 0.815 121.127 120.400 -0.146 0.000 2.144 337 D HA 0.023 4.663 4.640 -0.001 0.000 0.200 337 D C 2.027 178.237 176.300 -0.149 0.000 0.978 337 D CA 0.602 54.522 54.000 -0.134 0.000 0.833 337 D CB -0.280 40.450 40.800 -0.115 0.000 0.961 337 D HN 0.376 nan 8.370 nan 0.000 0.470 338 I N 0.634 121.081 120.570 -0.206 0.000 2.142 338 I HA -0.236 3.934 4.170 -0.001 0.000 0.240 338 I C 2.399 178.422 176.117 -0.157 0.000 1.078 338 I CA 0.761 61.905 61.300 -0.260 0.000 1.343 338 I CB -0.182 37.546 38.000 -0.454 0.000 1.046 338 I HN -0.049 nan 8.210 nan 0.000 0.405 339 I N 0.771 121.261 120.570 -0.133 0.000 2.194 339 I HA -0.342 3.828 4.170 -0.001 0.000 0.246 339 I C 2.485 178.543 176.117 -0.099 0.000 1.093 339 I CA 1.771 63.013 61.300 -0.097 0.000 1.355 339 I CB -0.327 37.618 38.000 -0.092 0.000 1.046 339 I HN 0.206 nan 8.210 nan 0.000 0.413 340 I N 1.039 121.545 120.570 -0.107 0.000 2.226 340 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 340 I C 2.369 178.442 176.117 -0.074 0.000 1.100 340 I CA 1.576 62.817 61.300 -0.099 0.000 1.374 340 I CB -0.343 37.593 38.000 -0.106 0.000 1.057 340 I HN 0.306 nan 8.210 nan 0.000 0.413 341 K N 0.638 120.997 120.400 -0.069 0.000 2.444 341 K HA 0.150 4.469 4.320 -0.001 0.000 0.193 341 K C -0.031 176.553 176.600 -0.027 0.000 1.024 341 K CA 0.051 56.311 56.287 -0.044 0.000 1.077 341 K CB 0.296 32.773 32.500 -0.039 0.000 0.833 341 K HN 0.080 nan 8.250 nan 0.000 0.517 342 E N 0.000 120.180 120.200 -0.034 0.000 2.725 342 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 342 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 342 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440