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 3ctm_1_C DATA FIRST_RESID 3 DATA SEQUENCE EIESYCNKEL GPLPTKAPTL SKNVLDLFSL KGKVASVTGS SGGIGWAVAE DATA SEQUENCE AYAQAGADVA IWYNSHPADE KAEHLQKTYG VHSKAYKCNI SDPKSVEETI DATA SEQUENCE SQQEKDFGTI DVFVANAGVT WXXXXXXXVD NYDSWNKIIS VDLNGVYYCS DATA SEQUENCE HNIGKIFKKN GKGSLIITSS ISGKIXXXXQ LQAPYNTAKA ACTHLAKSLA DATA SEQUENCE IEWAPFARVN TISPGYIDTD ITDFASKDMK AKWWQLTPLG REGLTQELVG DATA SEQUENCE GYLYLASNAS TFTTGSDVVI DGGYT 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.579 176.600 -0.035 0.000 1.382 3 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 3 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 4 I N 4.224 124.767 120.570 -0.046 0.000 2.301 4 I HA 0.247 4.417 4.170 -0.000 0.000 0.292 4 I C 0.631 176.684 176.117 -0.105 0.000 1.046 4 I CA -0.485 60.770 61.300 -0.075 0.000 1.282 4 I CB 0.834 38.794 38.000 -0.067 0.000 1.409 4 I HN 0.402 nan 8.210 nan 0.000 0.484 5 E N 3.664 123.776 120.200 -0.147 0.000 2.312 5 E HA 0.305 4.655 4.350 -0.000 0.000 0.259 5 E C -0.350 176.067 176.600 -0.305 0.000 1.122 5 E CA -0.272 56.025 56.400 -0.171 0.000 0.922 5 E CB 1.754 31.377 29.700 -0.129 0.000 1.109 5 E HN 0.498 nan 8.360 nan 0.000 0.442 6 S N -0.324 115.234 115.700 -0.237 0.000 2.654 6 S HA 0.256 4.726 4.470 -0.000 0.000 0.283 6 S C -0.162 174.290 174.600 -0.247 0.000 1.180 6 S CA -0.353 57.705 58.200 -0.236 0.000 1.021 6 S CB 0.323 63.473 63.200 -0.082 0.000 1.018 6 S HN 0.402 nan 8.310 nan 0.000 0.532 7 Y N 0.935 121.241 120.300 0.010 0.000 2.444 7 Y HA 0.283 4.833 4.550 -0.000 0.000 0.249 7 Y C 1.818 177.720 175.900 0.004 0.000 1.134 7 Y CA -0.538 57.567 58.100 0.007 0.000 1.261 7 Y CB -0.440 38.023 38.460 0.005 0.000 1.143 7 Y HN 0.655 nan 8.280 nan 0.000 0.523 8 C N -0.691 118.684 119.300 0.124 0.000 2.487 8 C HA 0.263 4.723 4.460 -0.000 0.000 0.311 8 C C 0.460 175.481 174.990 0.052 0.000 1.367 8 C CA 0.341 59.401 59.018 0.070 0.000 1.865 8 C CB -0.325 27.437 27.740 0.036 0.000 2.277 8 C HN 0.425 nan 8.230 nan 0.000 0.521 9 N N -0.160 118.565 118.700 0.041 0.000 2.537 9 N HA 0.175 4.915 4.740 -0.000 0.000 0.281 9 N C -0.358 175.169 175.510 0.028 0.000 1.097 9 N CA -0.187 52.887 53.050 0.039 0.000 0.964 9 N CB 0.722 39.230 38.487 0.035 0.000 1.588 9 N HN 0.051 nan 8.380 nan 0.000 0.511 10 K N 1.197 121.617 120.400 0.033 0.000 2.432 10 K HA 0.030 4.350 4.320 -0.000 0.000 0.196 10 K C 0.434 177.049 176.600 0.026 0.000 1.038 10 K CA 0.477 56.774 56.287 0.018 0.000 0.986 10 K CB 0.340 32.854 32.500 0.022 0.000 0.782 10 K HN 0.466 nan 8.250 nan 0.000 0.485 11 E N 0.506 120.733 120.200 0.045 0.000 2.472 11 E HA -0.090 4.260 4.350 -0.000 0.000 0.200 11 E C 1.068 177.701 176.600 0.054 0.000 1.046 11 E CA 0.343 56.780 56.400 0.061 0.000 0.871 11 E CB 0.082 29.841 29.700 0.099 0.000 0.806 11 E HN 0.053 nan 8.360 nan 0.000 0.533 12 L N -0.860 120.383 121.223 0.033 0.000 2.201 12 L HA 0.123 4.463 4.340 -0.000 0.000 0.212 12 L C 1.400 178.277 176.870 0.013 0.000 1.105 12 L CA 1.492 56.345 54.840 0.022 0.000 0.775 12 L CB -1.163 40.899 42.059 0.006 0.000 0.913 12 L HN 0.251 nan 8.230 nan 0.000 0.440 13 G N -0.832 107.972 108.800 0.006 0.000 2.693 13 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.226 13 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.226 13 G C -2.317 172.574 174.900 -0.016 0.000 1.354 13 G CA -0.496 44.603 45.100 -0.002 0.000 0.873 13 G HN 0.137 nan 8.290 nan 0.000 0.562 14 P HA 0.265 nan 4.420 nan 0.000 0.261 14 P C 0.153 177.439 177.300 -0.024 0.000 1.173 14 P CA 0.440 63.526 63.100 -0.023 0.000 0.760 14 P CB 0.225 31.915 31.700 -0.017 0.000 0.783 15 L N 5.638 126.841 121.223 -0.034 0.000 2.334 15 L HA 0.509 4.849 4.340 -0.000 0.000 0.275 15 L C -1.572 175.282 176.870 -0.026 0.000 1.036 15 L CA -2.052 52.769 54.840 -0.031 0.000 0.807 15 L CB 0.988 43.020 42.059 -0.045 0.000 1.231 15 L HN 0.295 nan 8.230 nan 0.000 0.438 16 P HA 0.209 nan 4.420 nan 0.000 0.288 16 P C -0.596 176.696 177.300 -0.013 0.000 1.267 16 P CA -0.502 62.588 63.100 -0.017 0.000 0.815 16 P CB 1.041 32.729 31.700 -0.019 0.000 0.989 17 T N -0.168 114.383 114.554 -0.005 0.000 2.937 17 T HA 0.106 4.456 4.350 -0.000 0.000 0.316 17 T C 0.323 175.018 174.700 -0.008 0.000 1.079 17 T CA -0.403 61.697 62.100 -0.000 0.000 1.131 17 T CB 0.214 69.089 68.868 0.013 0.000 1.000 17 T HN 0.287 nan 8.240 nan 0.000 0.549 18 K N 1.537 121.931 120.400 -0.010 0.000 2.298 18 K HA 0.509 4.829 4.320 -0.000 0.000 0.280 18 K C 0.456 177.042 176.600 -0.024 0.000 1.032 18 K CA -0.543 55.732 56.287 -0.020 0.000 0.958 18 K CB 0.791 33.281 32.500 -0.017 0.000 0.978 18 K HN 0.841 nan 8.250 nan 0.000 0.472 19 A N 4.794 127.589 122.820 -0.042 0.000 2.477 19 A HA 0.208 4.528 4.320 -0.000 0.000 0.246 19 A C -1.747 175.812 177.584 -0.042 0.000 1.078 19 A CA -1.102 50.902 52.037 -0.054 0.000 0.770 19 A CB -0.524 18.424 19.000 -0.086 0.000 1.011 19 A HN 0.553 nan 8.150 nan 0.000 0.494 20 P HA 0.220 nan 4.420 nan 0.000 0.272 20 P C -0.385 176.892 177.300 -0.040 0.000 1.230 20 P CA -0.143 62.935 63.100 -0.035 0.000 0.788 20 P CB 0.270 31.947 31.700 -0.038 0.000 0.949 21 T N 2.111 116.644 114.554 -0.035 0.000 2.779 21 T HA 0.372 4.722 4.350 -0.000 0.000 0.296 21 T C 0.284 174.962 174.700 -0.037 0.000 0.938 21 T CA -0.055 62.026 62.100 -0.032 0.000 1.119 21 T CB -0.185 68.668 68.868 -0.025 0.000 0.891 21 T HN 0.202 nan 8.240 nan 0.000 0.526 22 L N 2.317 123.518 121.223 -0.037 0.000 2.362 22 L HA 0.497 4.837 4.340 -0.000 0.000 0.271 22 L C 0.714 177.567 176.870 -0.028 0.000 1.002 22 L CA -1.045 53.771 54.840 -0.040 0.000 0.818 22 L CB 2.030 44.059 42.059 -0.049 0.000 1.298 22 L HN 0.595 nan 8.230 nan 0.000 0.420 23 S N 1.335 117.021 115.700 -0.024 0.000 2.558 23 S HA 0.033 4.503 4.470 -0.000 0.000 0.287 23 S C 0.960 175.556 174.600 -0.006 0.000 1.321 23 S CA -0.115 58.079 58.200 -0.010 0.000 1.048 23 S CB 0.519 63.718 63.200 -0.002 0.000 0.844 23 S HN 0.574 nan 8.310 nan 0.000 0.512 24 K N 2.322 122.723 120.400 0.001 0.000 2.426 24 K HA 0.132 4.452 4.320 -0.000 0.000 0.193 24 K C 0.456 177.066 176.600 0.016 0.000 1.028 24 K CA 0.078 56.368 56.287 0.004 0.000 1.047 24 K CB -0.578 31.923 32.500 0.002 0.000 0.821 24 K HN 0.542 nan 8.250 nan 0.000 0.513 25 N N 1.083 119.797 118.700 0.024 0.000 2.430 25 N HA 0.036 4.776 4.740 -0.000 0.000 0.292 25 N C 1.167 176.714 175.510 0.062 0.000 1.051 25 N CA -0.045 53.028 53.050 0.039 0.000 0.917 25 N CB 1.923 40.433 38.487 0.038 0.000 1.164 25 N HN -0.276 nan 8.380 nan 0.000 0.484 26 V N 3.574 123.540 119.914 0.087 0.000 2.255 26 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 26 V C 2.444 178.678 176.094 0.235 0.000 1.051 26 V CA 1.416 63.806 62.300 0.150 0.000 1.018 26 V CB -0.973 30.959 31.823 0.181 0.000 0.641 26 V HN 0.595 nan 8.190 nan 0.000 0.445 27 L N 0.336 121.673 121.223 0.189 0.000 2.043 27 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 27 L C 2.543 179.542 176.870 0.214 0.000 1.075 27 L CA 1.943 56.908 54.840 0.207 0.000 0.752 27 L CB -1.061 41.056 42.059 0.097 0.000 0.891 27 L HN 0.323 nan 8.230 nan 0.000 0.432 28 D N 0.275 120.751 120.400 0.127 0.000 2.221 28 D HA -0.151 4.489 4.640 -0.000 0.000 0.204 28 D C 2.324 178.660 176.300 0.060 0.000 0.982 28 D CA 1.079 55.128 54.000 0.082 0.000 0.857 28 D CB -0.149 40.679 40.800 0.045 0.000 0.934 28 D HN 0.362 nan 8.370 nan 0.000 0.475 29 L N -0.833 120.417 121.223 0.046 0.000 2.201 29 L HA -0.074 4.266 4.340 -0.000 0.000 0.212 29 L C 1.783 178.539 176.870 -0.191 0.000 1.105 29 L CA 0.622 55.395 54.840 -0.110 0.000 0.775 29 L CB -0.323 41.604 42.059 -0.220 0.000 0.913 29 L HN -0.048 nan 8.230 nan 0.000 0.440 30 F N -0.641 119.315 119.950 0.009 0.000 2.789 30 F HA 0.075 4.602 4.527 -0.000 0.000 0.300 30 F C 1.747 177.546 175.800 -0.001 0.000 1.132 30 F CA -0.073 57.935 58.000 0.014 0.000 1.404 30 F CB -0.005 39.021 39.000 0.043 0.000 1.114 30 F HN -0.139 nan 8.300 nan 0.000 0.584 31 S N 0.845 116.626 115.700 0.135 0.000 2.537 31 S HA 0.073 4.543 4.470 -0.000 0.000 0.286 31 S C 0.554 175.165 174.600 0.018 0.000 1.299 31 S CA -0.275 57.968 58.200 0.072 0.000 1.067 31 S CB 0.453 63.684 63.200 0.052 0.000 0.864 31 S HN 0.167 nan 8.310 nan 0.000 0.494 32 L N 4.469 125.700 121.223 0.012 0.000 2.857 32 L HA 0.388 4.728 4.340 -0.000 0.000 0.249 32 L C 0.668 177.537 176.870 -0.001 0.000 1.172 32 L CA 0.364 55.188 54.840 -0.025 0.000 0.980 32 L CB -0.422 41.603 42.059 -0.057 0.000 1.299 32 L HN 0.612 nan 8.230 nan 0.000 0.535 33 K N -0.177 120.233 120.400 0.018 0.000 2.451 33 K HA 0.328 4.648 4.320 -0.000 0.000 0.280 33 K C 1.264 177.882 176.600 0.030 0.000 1.020 33 K CA 0.872 57.178 56.287 0.032 0.000 1.008 33 K CB 0.120 32.641 32.500 0.035 0.000 0.917 33 K HN 0.296 nan 8.250 nan 0.000 0.478 34 G N 2.211 111.040 108.800 0.049 0.000 2.199 34 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.254 34 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.254 34 G C -0.093 174.836 174.900 0.048 0.000 0.982 34 G CA 0.025 45.156 45.100 0.052 0.000 0.632 34 G HN 0.471 nan 8.290 nan 0.000 0.529 35 K N -0.041 120.378 120.400 0.032 0.000 2.166 35 K HA 0.746 5.066 4.320 -0.000 0.000 0.245 35 K C -0.408 176.207 176.600 0.025 0.000 0.967 35 K CA -0.711 55.583 56.287 0.011 0.000 0.863 35 K CB 2.670 35.146 32.500 -0.040 0.000 1.107 35 K HN 0.145 nan 8.250 nan 0.000 0.436 36 V N 0.997 120.919 119.914 0.012 0.000 2.487 36 V HA 0.486 4.606 4.120 -0.000 0.000 0.298 36 V C -0.564 175.498 176.094 -0.055 0.000 1.028 36 V CA -0.969 61.317 62.300 -0.023 0.000 0.860 36 V CB 1.554 33.372 31.823 -0.008 0.000 0.991 36 V HN 0.887 nan 8.190 nan 0.000 0.427 37 A N 3.253 126.019 122.820 -0.089 0.000 2.337 37 A HA 0.863 5.183 4.320 -0.000 0.000 0.329 37 A C -0.209 177.354 177.584 -0.035 0.000 1.146 37 A CA -0.520 51.495 52.037 -0.037 0.000 0.800 37 A CB 1.728 20.728 19.000 -0.001 0.000 1.220 37 A HN 0.792 nan 8.150 nan 0.000 0.472 38 S N 1.227 116.934 115.700 0.012 0.000 2.519 38 S HA 0.614 5.084 4.470 -0.000 0.000 0.309 38 S C -1.241 173.184 174.600 -0.293 0.000 1.100 38 S CA -0.408 57.803 58.200 0.019 0.000 1.059 38 S CB 0.821 64.155 63.200 0.223 0.000 1.008 38 S HN 0.891 nan 8.310 nan 0.000 0.478 39 V N 5.108 124.901 119.914 -0.201 0.000 2.409 39 V HA 0.418 4.538 4.120 -0.000 0.000 0.290 39 V C 0.735 176.496 176.094 -0.555 0.000 1.017 39 V CA -0.763 61.307 62.300 -0.384 0.000 0.841 39 V CB 1.189 32.929 31.823 -0.138 0.000 1.003 39 V HN 1.005 nan 8.190 nan 0.000 0.426 40 T N 1.214 115.173 114.554 -0.992 0.000 2.766 40 T HA 0.453 4.803 4.350 -0.000 0.000 0.295 40 T C 1.204 175.750 174.700 -0.256 0.000 1.024 40 T CA 0.489 62.061 62.100 -0.880 0.000 1.018 40 T CB 1.104 69.383 68.868 -0.982 0.000 1.002 40 T HN 2.046 nan 8.240 nan 0.000 0.532 41 G N 1.054 109.833 108.800 -0.036 0.000 2.421 41 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.300 41 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.300 41 G C 0.478 175.429 174.900 0.086 0.000 0.974 41 G CA 0.519 45.644 45.100 0.042 0.000 1.062 41 G HN 1.678 nan 8.290 nan 0.000 0.514 42 S N -1.185 114.624 115.700 0.183 0.000 2.574 42 S HA 0.395 4.865 4.470 -0.000 0.000 0.242 42 S C 1.602 176.388 174.600 0.309 0.000 0.982 42 S CA 0.631 58.976 58.200 0.241 0.000 0.977 42 S CB 0.635 63.984 63.200 0.249 0.000 0.814 42 S HN 1.227 nan 8.310 nan 0.000 0.464 43 S N -0.091 115.738 115.700 0.215 0.000 2.605 43 S HA 0.599 5.069 4.470 -0.000 0.000 0.217 43 S C 0.839 175.413 174.600 -0.043 0.000 0.958 43 S CA 0.040 58.283 58.200 0.073 0.000 0.919 43 S CB 0.108 63.397 63.200 0.148 0.000 0.780 43 S HN 0.914 nan 8.310 nan 0.000 0.507 44 G N -1.038 107.806 108.800 0.074 0.000 2.340 44 G HA2 0.544 4.504 3.960 -0.000 0.000 0.299 44 G HA3 0.544 4.504 3.960 -0.000 0.000 0.299 44 G C 0.211 175.198 174.900 0.145 0.000 1.291 44 G CA -0.000 45.138 45.100 0.064 0.000 0.841 44 G HN 1.099 nan 8.290 nan 0.000 0.500 45 G N -0.490 108.374 108.800 0.107 0.000 2.602 45 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.317 45 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.317 45 G C 1.270 176.193 174.900 0.038 0.000 1.327 45 G CA 1.361 46.504 45.100 0.072 0.000 0.971 45 G HN 1.378 nan 8.290 nan 0.000 0.540 46 I N 1.830 122.384 120.570 -0.027 0.000 2.163 46 I HA -0.013 4.157 4.170 -0.000 0.000 0.243 46 I C 3.183 179.174 176.117 -0.210 0.000 1.085 46 I CA 2.534 63.758 61.300 -0.128 0.000 1.347 46 I CB -0.965 36.961 38.000 -0.123 0.000 1.044 46 I HN 0.717 nan 8.210 nan 0.000 0.408 47 G N 0.076 108.796 108.800 -0.134 0.000 2.553 47 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.218 47 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.218 47 G C 1.627 176.480 174.900 -0.077 0.000 1.195 47 G CA 0.936 45.957 45.100 -0.133 0.000 0.779 47 G HN 0.612 nan 8.290 nan 0.000 0.577 48 W N 1.823 123.048 121.300 -0.126 0.000 2.338 48 W HA -0.095 4.565 4.660 -0.000 0.000 0.304 48 W C 2.607 179.040 176.519 -0.144 0.000 1.212 48 W CA 1.819 59.105 57.345 -0.098 0.000 1.264 48 W CB -0.222 29.201 29.460 -0.062 0.000 1.142 48 W HN 0.344 nan 8.180 nan 0.000 0.512 49 A N 0.557 123.173 122.820 -0.340 0.000 1.883 49 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 49 A C 2.072 179.316 177.584 -0.567 0.000 1.186 49 A CA 2.452 54.214 52.037 -0.458 0.000 0.624 49 A CB -1.185 17.661 19.000 -0.257 0.000 0.822 49 A HN 0.173 nan 8.150 nan 0.000 0.444 50 V N -0.235 119.314 119.914 -0.609 0.000 2.358 50 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 50 V C 3.055 178.647 176.094 -0.837 0.000 1.047 50 V CA 1.823 63.623 62.300 -0.834 0.000 1.035 50 V CB -1.318 29.887 31.823 -1.031 0.000 0.658 50 V HN 0.627 nan 8.190 nan 0.000 0.452 51 A N -0.211 122.265 122.820 -0.573 0.000 1.865 51 A HA -0.320 4.000 4.320 -0.000 0.000 0.217 51 A C 2.276 179.596 177.584 -0.440 0.000 1.191 51 A CA 2.277 54.096 52.037 -0.363 0.000 0.623 51 A CB -0.628 18.307 19.000 -0.108 0.000 0.826 51 A HN 0.612 nan 8.150 nan 0.000 0.444 52 E N -0.398 119.329 120.200 -0.788 0.000 2.085 52 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 52 E C 2.163 178.473 176.600 -0.483 0.000 0.994 52 E CA 1.099 57.083 56.400 -0.694 0.000 0.801 52 E CB -0.274 28.868 29.700 -0.930 0.000 0.743 52 E HN 0.559 nan 8.360 nan 0.000 0.453 53 A N 0.293 122.836 122.820 -0.461 0.000 1.883 53 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 53 A C 1.992 179.496 177.584 -0.134 0.000 1.186 53 A CA 1.471 53.322 52.037 -0.310 0.000 0.624 53 A CB -1.080 17.729 19.000 -0.319 0.000 0.822 53 A HN 0.514 nan 8.150 nan 0.000 0.444 54 Y N -0.592 119.594 120.300 -0.190 0.000 2.274 54 Y HA -0.154 4.396 4.550 -0.000 0.000 0.290 54 Y C 2.924 178.738 175.900 -0.142 0.000 1.145 54 Y CA 0.255 58.282 58.100 -0.122 0.000 1.203 54 Y CB -0.144 38.265 38.460 -0.085 0.000 0.984 54 Y HN 0.419 nan 8.280 nan 0.000 0.533 55 A N 0.240 123.023 122.820 -0.063 0.000 1.897 55 A HA -0.214 4.106 4.320 -0.000 0.000 0.215 55 A C 2.003 179.368 177.584 -0.364 0.000 1.181 55 A CA 1.338 53.285 52.037 -0.150 0.000 0.620 55 A CB -0.610 18.312 19.000 -0.129 0.000 0.821 55 A HN 0.466 nan 8.150 nan 0.000 0.443 56 Q N -0.567 118.876 119.800 -0.595 0.000 2.135 56 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 56 Q C 2.239 178.141 176.000 -0.164 0.000 0.981 56 Q CA 1.383 56.887 55.803 -0.498 0.000 0.856 56 Q CB -0.373 28.125 28.738 -0.400 0.000 0.902 56 Q HN 0.687 nan 8.270 nan 0.000 0.425 57 A N -0.159 122.616 122.820 -0.075 0.000 2.119 57 A HA 0.154 4.474 4.320 -0.000 0.000 0.217 57 A C 1.557 179.150 177.584 0.015 0.000 1.153 57 A CA 1.165 53.210 52.037 0.013 0.000 0.692 57 A CB -0.173 18.875 19.000 0.081 0.000 0.799 57 A HN 0.498 nan 8.150 nan 0.000 0.458 58 G N -2.879 105.922 108.800 0.001 0.000 2.159 58 G HA2 0.241 4.201 3.960 -0.000 0.000 0.170 58 G HA3 0.241 4.201 3.960 -0.000 0.000 0.170 58 G C 0.187 175.116 174.900 0.047 0.000 1.007 58 G CA 0.075 45.194 45.100 0.031 0.000 0.672 58 G HN 1.440 nan 8.290 nan 0.000 0.507 59 A N 0.306 123.151 122.820 0.041 0.000 2.303 59 A HA 0.649 4.969 4.320 -0.000 0.000 0.317 59 A C 0.081 177.727 177.584 0.103 0.000 1.149 59 A CA -0.369 51.698 52.037 0.050 0.000 0.822 59 A CB 0.630 19.625 19.000 -0.009 0.000 1.131 59 A HN 0.194 nan 8.150 nan 0.000 0.493 60 D N 0.856 121.343 120.400 0.146 0.000 2.424 60 D HA 0.337 4.977 4.640 -0.000 0.000 0.244 60 D C -0.487 175.862 176.300 0.082 0.000 1.134 60 D CA 0.529 54.672 54.000 0.238 0.000 0.881 60 D CB 1.283 42.346 40.800 0.437 0.000 1.191 60 D HN 0.123 nan 8.370 nan 0.000 0.445 61 V N 1.354 121.354 119.914 0.143 0.000 2.444 61 V HA 0.499 4.619 4.120 -0.000 0.000 0.294 61 V C 0.040 176.195 176.094 0.102 0.000 1.022 61 V CA -0.958 61.390 62.300 0.080 0.000 0.850 61 V CB 1.692 33.617 31.823 0.170 0.000 0.992 61 V HN 0.660 nan 8.190 nan 0.000 0.426 62 A N 6.698 129.488 122.820 -0.051 0.000 2.252 62 A HA 0.814 5.134 4.320 -0.000 0.000 0.309 62 A C -0.220 177.604 177.584 0.401 0.000 1.285 62 A CA -0.417 51.754 52.037 0.224 0.000 0.900 62 A CB 0.160 19.173 19.000 0.022 0.000 1.157 62 A HN 0.967 nan 8.150 nan 0.000 0.536 63 I N -1.700 119.168 120.570 0.498 0.000 2.664 63 I HA 0.856 5.026 4.170 -0.000 0.000 0.308 63 I C -0.949 175.547 176.117 0.632 0.000 0.984 63 I CA -1.013 60.614 61.300 0.545 0.000 1.213 63 I CB 1.191 39.468 38.000 0.461 0.000 1.379 63 I HN 0.560 nan 8.210 nan 0.000 0.501 64 W N 3.923 125.372 121.300 0.248 0.000 2.761 64 W HA 0.663 5.323 4.660 -0.000 0.000 0.340 64 W C -1.010 175.680 176.519 0.285 0.000 1.072 64 W CA -0.580 56.894 57.345 0.215 0.000 1.215 64 W CB 1.322 30.841 29.460 0.098 0.000 1.420 64 W HN 0.553 nan 8.180 nan 0.000 0.519 65 Y N 0.301 120.809 120.300 0.346 0.000 2.581 65 Y HA 0.543 5.093 4.550 -0.000 0.000 0.337 65 Y C -0.204 175.845 175.900 0.248 0.000 1.108 65 Y CA -1.294 56.970 58.100 0.274 0.000 1.033 65 Y CB 0.719 39.304 38.460 0.209 0.000 1.318 65 Y HN 0.376 nan 8.280 nan 0.000 0.459 66 N N 0.426 119.387 118.700 0.436 0.000 1.759 66 N HA 0.041 4.781 4.740 -0.000 0.000 0.238 66 N C 1.255 176.913 175.510 0.247 0.000 1.121 66 N CA 1.327 54.552 53.050 0.292 0.000 1.044 66 N CB -0.093 38.631 38.487 0.395 0.000 1.412 66 N HN 0.747 nan 8.380 nan 0.000 0.473 67 S N -0.522 115.189 115.700 0.019 0.000 2.593 67 S HA 0.101 4.571 4.470 -0.000 0.000 0.217 67 S C -0.241 174.230 174.600 -0.215 0.000 0.966 67 S CA -0.087 58.035 58.200 -0.131 0.000 0.914 67 S CB -0.701 62.360 63.200 -0.231 0.000 0.776 67 S HN 0.421 nan 8.310 nan 0.000 0.523 68 H N 2.157 121.367 119.070 0.234 0.000 2.691 68 H HA 0.410 4.965 4.556 -0.000 0.000 0.281 68 H C -3.038 172.222 175.328 -0.114 0.000 1.121 68 H CA -2.362 53.732 56.048 0.077 0.000 1.254 68 H CB 0.108 29.910 29.762 0.066 0.000 1.390 68 H HN 0.203 nan 8.280 nan 0.000 0.491 69 P HA 0.014 nan 4.420 nan 0.000 0.264 69 P C 0.227 177.120 177.300 -0.678 0.000 1.183 69 P CA 0.153 62.772 63.100 -0.802 0.000 0.763 69 P CB 0.823 32.315 31.700 -0.346 0.000 0.807 70 A N 2.375 124.641 122.820 -0.923 0.000 2.592 70 A HA 0.100 4.420 4.320 -0.000 0.000 0.290 70 A C 1.245 178.711 177.584 -0.196 0.000 0.998 70 A CA -0.262 51.543 52.037 -0.387 0.000 0.983 70 A CB -0.236 18.652 19.000 -0.187 0.000 1.240 70 A HN 0.428 nan 8.150 nan 0.000 0.535 71 D N 1.121 121.402 120.400 -0.198 0.000 2.182 71 D HA -0.205 4.435 4.640 -0.000 0.000 0.201 71 D C 1.280 177.561 176.300 -0.031 0.000 0.986 71 D CA 1.488 55.451 54.000 -0.062 0.000 0.847 71 D CB 0.078 40.842 40.800 -0.060 0.000 0.942 71 D HN 0.690 nan 8.370 nan 0.000 0.467 72 E N 1.139 121.295 120.200 -0.073 0.000 2.077 72 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 72 E C 1.943 178.531 176.600 -0.019 0.000 0.989 72 E CA 0.697 57.069 56.400 -0.046 0.000 0.800 72 E CB -0.071 29.580 29.700 -0.081 0.000 0.746 72 E HN 0.253 nan 8.360 nan 0.000 0.452 73 K N 0.763 121.103 120.400 -0.101 0.000 2.217 73 K HA 0.033 4.353 4.320 -0.000 0.000 0.202 73 K C 2.072 178.773 176.600 0.168 0.000 1.051 73 K CA 0.882 57.073 56.287 -0.160 0.000 0.952 73 K CB -0.230 31.949 32.500 -0.535 0.000 0.736 73 K HN 0.087 nan 8.250 nan 0.000 0.453 74 A N 1.928 124.849 122.820 0.169 0.000 1.930 74 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 74 A C 2.087 179.805 177.584 0.223 0.000 1.175 74 A CA 1.147 53.331 52.037 0.245 0.000 0.627 74 A CB -0.227 18.891 19.000 0.197 0.000 0.815 74 A HN 0.270 nan 8.150 nan 0.000 0.443 75 E N -1.069 119.223 120.200 0.153 0.000 2.077 75 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 75 E C 1.956 178.644 176.600 0.146 0.000 0.989 75 E CA 1.034 57.505 56.400 0.119 0.000 0.800 75 E CB -0.412 29.327 29.700 0.065 0.000 0.746 75 E HN 0.770 nan 8.360 nan 0.000 0.452 76 H N 1.326 120.458 119.070 0.103 0.000 2.289 76 H HA -0.131 4.425 4.556 -0.000 0.000 0.296 76 H C 2.244 177.676 175.328 0.173 0.000 1.091 76 H CA 1.424 57.549 56.048 0.127 0.000 1.274 76 H CB -0.147 29.719 29.762 0.174 0.000 1.364 76 H HN 0.120 nan 8.280 nan 0.000 0.490 77 L N 0.222 121.742 121.223 0.495 0.000 2.046 77 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 77 L C 2.933 179.985 176.870 0.304 0.000 1.077 77 L CA 1.516 56.656 54.840 0.501 0.000 0.747 77 L CB -0.507 41.849 42.059 0.496 0.000 0.896 77 L HN 0.284 nan 8.230 nan 0.000 0.432 78 Q N 0.754 120.683 119.800 0.215 0.000 2.030 78 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 78 Q C 2.164 178.185 176.000 0.035 0.000 0.986 78 Q CA 1.918 57.796 55.803 0.126 0.000 0.843 78 Q CB 0.053 28.859 28.738 0.113 0.000 0.904 78 Q HN 0.298 nan 8.270 nan 0.000 0.420 79 K N -1.123 119.266 120.400 -0.018 0.000 2.103 79 K HA -0.041 4.279 4.320 -0.000 0.000 0.204 79 K C 2.106 178.596 176.600 -0.183 0.000 1.052 79 K CA 1.612 57.845 56.287 -0.091 0.000 0.945 79 K CB 0.024 32.459 32.500 -0.108 0.000 0.722 79 K HN 0.240 nan 8.250 nan 0.000 0.443 80 T N -0.293 114.068 114.554 -0.322 0.000 2.857 80 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 80 T C 1.068 175.404 174.700 -0.607 0.000 1.048 80 T CA 1.119 62.848 62.100 -0.618 0.000 1.139 80 T CB -0.084 68.156 68.868 -1.047 0.000 0.874 80 T HN 0.264 nan 8.240 nan 0.000 0.455 81 Y N -0.141 120.168 120.300 0.015 0.000 2.500 81 Y HA 0.448 4.998 4.550 -0.000 0.000 0.246 81 Y C 1.598 177.507 175.900 0.015 0.000 1.146 81 Y CA -0.530 57.586 58.100 0.026 0.000 1.230 81 Y CB 0.624 39.113 38.460 0.049 0.000 1.214 81 Y HN 0.232 nan 8.280 nan 0.000 0.526 82 G N 1.619 110.473 108.800 0.092 0.000 2.295 82 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.287 82 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.287 82 G C -0.621 174.292 174.900 0.022 0.000 1.055 82 G CA 0.483 45.603 45.100 0.033 0.000 0.922 82 G HN 0.238 nan 8.290 nan 0.000 0.503 83 V N 0.679 120.622 119.914 0.049 0.000 3.007 83 V HA 0.572 4.692 4.120 -0.000 0.000 0.311 83 V C 0.038 176.166 176.094 0.057 0.000 1.120 83 V CA -1.314 61.024 62.300 0.063 0.000 0.980 83 V CB 1.880 33.801 31.823 0.163 0.000 1.033 83 V HN 0.393 nan 8.190 nan 0.000 0.429 84 H N 2.574 121.778 119.070 0.224 0.000 2.767 84 H HA 0.493 5.049 4.556 -0.000 0.000 0.316 84 H C -0.115 175.457 175.328 0.406 0.000 1.059 84 H CA 0.403 56.606 56.048 0.258 0.000 1.461 84 H CB 1.525 31.429 29.762 0.237 0.000 1.475 84 H HN 0.564 nan 8.280 nan 0.000 0.531 85 S N 2.785 118.762 115.700 0.462 0.000 2.541 85 S HA 0.492 4.962 4.470 -0.000 0.000 0.271 85 S C -1.090 173.746 174.600 0.394 0.000 1.133 85 S CA -0.899 57.597 58.200 0.495 0.000 0.876 85 S CB 1.787 65.214 63.200 0.379 0.000 1.105 85 S HN 0.733 nan 8.310 nan 0.000 0.470 86 K N 2.179 122.865 120.400 0.477 0.000 2.543 86 K HA 0.717 5.037 4.320 -0.000 0.000 0.255 86 K C -1.095 175.636 176.600 0.219 0.000 0.934 86 K CA -0.634 55.787 56.287 0.223 0.000 0.810 86 K CB 1.703 34.243 32.500 0.068 0.000 1.315 86 K HN 0.730 nan 8.250 nan 0.000 0.433 87 A N 2.807 125.668 122.820 0.068 0.000 2.293 87 A HA 0.626 4.946 4.320 -0.000 0.000 0.302 87 A C -1.522 176.025 177.584 -0.061 0.000 1.119 87 A CA -0.247 51.911 52.037 0.201 0.000 0.823 87 A CB 0.252 19.415 19.000 0.271 0.000 1.097 87 A HN 0.608 nan 8.150 nan 0.000 0.491 88 Y N 0.329 120.700 120.300 0.118 0.000 2.386 88 Y HA 0.454 5.004 4.550 -0.000 0.000 0.334 88 Y C 0.143 175.694 175.900 -0.582 0.000 1.002 88 Y CA -0.919 57.067 58.100 -0.190 0.000 1.068 88 Y CB 1.948 40.172 38.460 -0.392 0.000 1.203 88 Y HN 0.705 nan 8.280 nan 0.000 0.443 89 K N 2.574 122.617 120.400 -0.595 0.000 2.322 89 K HA 0.593 4.913 4.320 -0.000 0.000 0.283 89 K C -1.032 175.346 176.600 -0.370 0.000 1.042 89 K CA 0.056 55.837 56.287 -0.842 0.000 0.958 89 K CB 0.513 32.726 32.500 -0.479 0.000 0.984 89 K HN 0.755 nan 8.250 nan 0.000 0.473 90 C N 4.024 123.168 119.300 -0.260 0.000 3.285 90 C HA 0.593 5.053 4.460 -0.000 0.000 0.325 90 C C -1.921 173.100 174.990 0.053 0.000 1.304 90 C CA -0.846 58.125 59.018 -0.079 0.000 1.319 90 C CB 1.529 29.219 27.740 -0.084 0.000 1.640 90 C HN 0.985 nan 8.230 nan 0.000 0.477 91 N N 2.794 121.552 118.700 0.096 0.000 2.573 91 N HA 0.355 5.095 4.740 -0.000 0.000 0.262 91 N C 0.958 176.577 175.510 0.182 0.000 1.029 91 N CA -0.724 52.408 53.050 0.138 0.000 0.882 91 N CB 0.721 39.273 38.487 0.108 0.000 1.204 91 N HN 0.634 nan 8.380 nan 0.000 0.519 92 I N 0.212 120.914 120.570 0.220 0.000 2.530 92 I HA -0.096 4.074 4.170 -0.000 0.000 0.257 92 I C 1.436 177.717 176.117 0.273 0.000 1.179 92 I CA 0.997 62.450 61.300 0.254 0.000 1.440 92 I CB -1.419 36.685 38.000 0.172 0.000 1.087 92 I HN 0.386 nan 8.210 nan 0.000 0.440 93 S N 0.548 116.373 115.700 0.208 0.000 2.507 93 S HA -0.137 4.333 4.470 -0.000 0.000 0.235 93 S C 0.541 175.300 174.600 0.267 0.000 0.988 93 S CA 0.524 58.862 58.200 0.230 0.000 0.944 93 S CB -0.658 62.638 63.200 0.161 0.000 0.762 93 S HN 0.712 nan 8.310 nan 0.000 0.526 94 D N -0.244 120.267 120.400 0.184 0.000 2.481 94 D HA 0.405 5.045 4.640 -0.000 0.000 0.246 94 D C -2.021 174.237 176.300 -0.071 0.000 1.109 94 D CA -2.295 51.735 54.000 0.050 0.000 0.845 94 D CB 1.827 42.652 40.800 0.041 0.000 1.160 94 D HN -0.096 nan 8.370 nan 0.000 0.534 95 P HA -0.093 nan 4.420 nan 0.000 0.220 95 P C 0.843 178.017 177.300 -0.211 0.000 1.148 95 P CA 0.911 63.676 63.100 -0.559 0.000 0.803 95 P CB 0.367 31.568 31.700 -0.833 0.000 0.782 96 K N 0.005 120.323 120.400 -0.138 0.000 2.025 96 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 96 K C 2.274 178.849 176.600 -0.043 0.000 1.049 96 K CA 1.961 58.204 56.287 -0.074 0.000 0.933 96 K CB -1.118 31.350 32.500 -0.053 0.000 0.714 96 K HN 0.176 nan 8.250 nan 0.000 0.438 97 S N 0.082 115.768 115.700 -0.024 0.000 2.383 97 S HA -0.108 4.362 4.470 -0.000 0.000 0.227 97 S C 2.140 176.739 174.600 -0.001 0.000 1.026 97 S CA 1.188 59.381 58.200 -0.011 0.000 0.981 97 S CB -0.743 62.461 63.200 0.007 0.000 0.818 97 S HN -0.008 nan 8.310 nan 0.000 0.472 98 V N 2.366 122.314 119.914 0.057 0.000 2.295 98 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 98 V C 2.803 178.935 176.094 0.062 0.000 1.049 98 V CA 2.226 64.612 62.300 0.144 0.000 1.024 98 V CB -0.848 31.113 31.823 0.231 0.000 0.648 98 V HN 0.574 nan 8.190 nan 0.000 0.447 99 E N -0.031 120.172 120.200 0.005 0.000 2.077 99 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 99 E C 2.214 178.790 176.600 -0.039 0.000 0.989 99 E CA 1.594 57.980 56.400 -0.023 0.000 0.800 99 E CB -0.040 29.641 29.700 -0.032 0.000 0.746 99 E HN 0.714 nan 8.360 nan 0.000 0.452 100 E N -0.344 119.831 120.200 -0.042 0.000 2.023 100 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 100 E C 2.196 178.749 176.600 -0.079 0.000 1.003 100 E CA 1.833 58.204 56.400 -0.048 0.000 0.809 100 E CB -0.183 29.493 29.700 -0.039 0.000 0.755 100 E HN 0.249 nan 8.360 nan 0.000 0.449 101 T N 1.689 116.164 114.554 -0.132 0.000 2.635 101 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 101 T C 2.023 176.536 174.700 -0.311 0.000 1.040 101 T CA 1.342 63.266 62.100 -0.293 0.000 1.156 101 T CB -0.307 68.234 68.868 -0.545 0.000 0.863 101 T HN 0.121 nan 8.240 nan 0.000 0.430 102 I N 0.873 121.355 120.570 -0.147 0.000 2.315 102 I HA -0.134 4.036 4.170 -0.000 0.000 0.248 102 I C 2.731 178.802 176.117 -0.077 0.000 1.117 102 I CA 0.752 62.019 61.300 -0.056 0.000 1.404 102 I CB -0.399 37.623 38.000 0.036 0.000 1.071 102 I HN 0.186 nan 8.210 nan 0.000 0.419 103 S N 0.322 115.978 115.700 -0.074 0.000 2.348 103 S HA -0.276 4.194 4.470 -0.000 0.000 0.221 103 S C 1.949 176.528 174.600 -0.034 0.000 1.033 103 S CA 1.500 59.667 58.200 -0.054 0.000 1.010 103 S CB -0.290 62.882 63.200 -0.047 0.000 0.891 103 S HN 0.362 nan 8.310 nan 0.000 0.442 104 Q N 1.294 121.071 119.800 -0.038 0.000 2.096 104 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 104 Q C 2.131 178.160 176.000 0.048 0.000 0.982 104 Q CA 1.712 57.530 55.803 0.024 0.000 0.850 104 Q CB -0.332 28.456 28.738 0.083 0.000 0.901 104 Q HN 0.575 nan 8.270 nan 0.000 0.422 105 Q N -0.426 119.318 119.800 -0.094 0.000 2.084 105 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 105 Q C 1.883 178.011 176.000 0.212 0.000 0.978 105 Q CA 1.670 57.472 55.803 -0.003 0.000 0.844 105 Q CB -0.124 28.473 28.738 -0.234 0.000 0.898 105 Q HN 0.684 nan 8.270 nan 0.000 0.426 106 E N 0.457 120.713 120.200 0.092 0.000 2.285 106 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 106 E C 1.543 178.195 176.600 0.087 0.000 0.997 106 E CA 0.743 57.204 56.400 0.101 0.000 0.845 106 E CB 0.078 29.796 29.700 0.029 0.000 0.782 106 E HN 0.136 nan 8.360 nan 0.000 0.491 107 K N 0.384 120.820 120.400 0.061 0.000 2.116 107 K HA -0.068 4.252 4.320 -0.000 0.000 0.203 107 K C 1.423 178.035 176.600 0.020 0.000 1.052 107 K CA 1.342 57.648 56.287 0.031 0.000 0.952 107 K CB 0.122 32.632 32.500 0.016 0.000 0.729 107 K HN 0.131 nan 8.250 nan 0.000 0.446 108 D N 0.096 120.520 120.400 0.039 0.000 2.117 108 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 108 D C 1.478 177.644 176.300 -0.223 0.000 0.982 108 D CA 1.270 55.213 54.000 -0.095 0.000 0.828 108 D CB -0.087 40.668 40.800 -0.075 0.000 0.967 108 D HN 0.130 nan 8.370 nan 0.000 0.464 109 F N -0.831 119.139 119.950 0.032 0.000 2.656 109 F HA 0.280 4.806 4.527 -0.000 0.000 0.291 109 F C 2.081 177.886 175.800 0.009 0.000 1.122 109 F CA 0.567 58.581 58.000 0.023 0.000 1.427 109 F CB 0.641 39.683 39.000 0.070 0.000 1.125 109 F HN 0.104 nan 8.300 nan 0.000 0.583 110 G N -0.230 108.665 108.800 0.159 0.000 2.258 110 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.233 110 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.233 110 G C 0.471 175.426 174.900 0.091 0.000 1.006 110 G CA 0.299 45.453 45.100 0.090 0.000 0.620 110 G HN 0.518 nan 8.290 nan 0.000 0.511 111 T N -0.368 114.266 114.554 0.133 0.000 2.722 111 T HA 0.524 4.874 4.350 -0.000 0.000 0.314 111 T C -2.017 172.757 174.700 0.123 0.000 1.675 111 T CA -0.213 61.950 62.100 0.105 0.000 1.003 111 T CB 1.097 70.017 68.868 0.087 0.000 1.602 111 T HN 0.730 nan 8.240 nan 0.000 0.496 112 I N 3.133 123.782 120.570 0.131 0.000 2.447 112 I HA 0.400 4.570 4.170 -0.000 0.000 0.287 112 I C 0.226 176.529 176.117 0.311 0.000 1.023 112 I CA -0.469 60.936 61.300 0.174 0.000 1.083 112 I CB 1.731 39.832 38.000 0.170 0.000 1.245 112 I HN 0.762 nan 8.210 nan 0.000 0.434 113 D N 3.855 124.376 120.400 0.201 0.000 2.366 113 D HA 0.139 4.779 4.640 -0.000 0.000 0.205 113 D C 0.207 176.557 176.300 0.083 0.000 1.022 113 D CA 0.933 54.999 54.000 0.109 0.000 0.868 113 D CB 1.845 42.645 40.800 0.000 0.000 0.953 113 D HN 0.187 nan 8.370 nan 0.000 0.514 114 V N 1.188 121.224 119.914 0.204 0.000 2.777 114 V HA 0.340 4.460 4.120 -0.000 0.000 0.306 114 V C -1.339 174.964 176.094 0.348 0.000 1.112 114 V CA -0.932 61.473 62.300 0.174 0.000 0.917 114 V CB 2.740 34.494 31.823 -0.116 0.000 1.018 114 V HN -0.091 nan 8.190 nan 0.000 0.426 115 F N 4.329 124.452 119.950 0.288 0.000 2.551 115 F HA 0.838 5.365 4.527 -0.000 0.000 0.316 115 F C -0.725 175.168 175.800 0.154 0.000 1.089 115 F CA -0.591 57.523 58.000 0.190 0.000 0.915 115 F CB 2.136 41.232 39.000 0.160 0.000 1.186 115 F HN 0.247 nan 8.300 nan 0.000 0.456 116 V N 4.985 124.646 119.914 -0.421 0.000 2.419 116 V HA 0.598 4.718 4.120 -0.000 0.000 0.287 116 V C -0.329 175.539 176.094 -0.377 0.000 1.017 116 V CA -0.900 61.303 62.300 -0.162 0.000 0.844 116 V CB 1.171 32.982 31.823 -0.020 0.000 1.011 116 V HN 0.954 nan 8.190 nan 0.000 0.429 117 A N 3.759 126.561 122.820 -0.030 0.000 2.354 117 A HA 0.567 4.887 4.320 -0.000 0.000 0.281 117 A C 0.570 178.104 177.584 -0.082 0.000 1.174 117 A CA -0.256 51.758 52.037 -0.038 0.000 0.828 117 A CB -0.014 19.058 19.000 0.120 0.000 1.099 117 A HN 0.768 nan 8.150 nan 0.000 0.516 118 N N 2.114 120.715 118.700 -0.165 0.000 2.291 118 N HA 0.160 4.900 4.740 -0.000 0.000 0.244 118 N C 1.306 176.735 175.510 -0.135 0.000 1.216 118 N CA 0.612 53.586 53.050 -0.126 0.000 0.879 118 N CB 0.965 39.360 38.487 -0.153 0.000 1.167 118 N HN 0.713 nan 8.380 nan 0.000 0.515 119 A N 0.509 123.248 122.820 -0.134 0.000 1.948 119 A HA -0.081 4.239 4.320 -0.000 0.000 0.220 119 A C 2.144 179.633 177.584 -0.159 0.000 1.177 119 A CA 2.093 54.038 52.037 -0.154 0.000 0.636 119 A CB -0.803 18.124 19.000 -0.121 0.000 0.815 119 A HN 0.316 nan 8.150 nan 0.000 0.449 120 G N -0.917 107.818 108.800 -0.108 0.000 2.572 120 G HA2 0.160 4.120 3.960 -0.000 0.000 0.216 120 G HA3 0.160 4.120 3.960 -0.000 0.000 0.216 120 G C 0.830 175.674 174.900 -0.093 0.000 1.133 120 G CA 1.138 46.187 45.100 -0.084 0.000 0.791 120 G HN 1.132 nan 8.290 nan 0.000 0.538 121 V N -1.513 118.342 119.914 -0.099 0.000 2.802 121 V HA 0.505 4.625 4.120 -0.000 0.000 0.350 121 V C -0.335 175.711 176.094 -0.080 0.000 1.233 121 V CA -0.580 61.672 62.300 -0.081 0.000 1.337 121 V CB -0.042 31.746 31.823 -0.059 0.000 1.497 121 V HN -0.067 nan 8.190 nan 0.000 0.616 122 T N 1.764 116.238 114.554 -0.134 0.000 2.848 122 T HA 0.711 5.061 4.350 -0.000 0.000 0.285 122 T C -1.108 173.527 174.700 -0.109 0.000 0.995 122 T CA -0.103 61.895 62.100 -0.169 0.000 0.970 122 T CB 1.350 70.027 68.868 -0.319 0.000 0.976 122 T HN 0.596 nan 8.240 nan 0.000 0.441 132 D N 3.051 123.481 120.400 0.051 0.000 2.970 132 D HA 0.372 5.012 4.640 -0.000 0.000 0.230 132 D C 1.026 177.359 176.300 0.054 0.000 1.276 132 D CA 0.109 54.144 54.000 0.058 0.000 0.910 132 D CB 1.871 42.727 40.800 0.095 0.000 1.590 132 D HN 0.498 nan 8.370 nan 0.000 0.551 133 N N 2.268 120.956 118.700 -0.020 0.000 2.192 133 N HA -0.296 4.444 4.740 -0.000 0.000 0.188 133 N C 1.025 176.511 175.510 -0.040 0.000 1.013 133 N CA 1.538 54.547 53.050 -0.069 0.000 0.863 133 N CB -0.547 37.837 38.487 -0.171 0.000 0.990 133 N HN 0.522 nan 8.380 nan 0.000 0.430 134 Y N 0.445 120.782 120.300 0.061 0.000 2.163 134 Y HA -0.098 4.452 4.550 0.000 0.000 0.288 134 Y C 1.784 177.751 175.900 0.111 0.000 1.136 134 Y CA 1.253 59.392 58.100 0.065 0.000 1.147 134 Y CB -0.073 38.403 38.460 0.026 0.000 0.987 134 Y HN 0.119 nan 8.280 nan 0.000 0.509 135 D N -1.031 119.515 120.400 0.244 0.000 2.234 135 D HA -0.127 4.513 4.640 -0.000 0.000 0.205 135 D C 2.178 178.561 176.300 0.137 0.000 0.962 135 D CA 1.023 55.125 54.000 0.170 0.000 0.855 135 D CB -0.428 40.448 40.800 0.127 0.000 0.951 135 D HN 0.169 nan 8.370 nan 0.000 0.500 136 S N 0.131 115.903 115.700 0.120 0.000 2.353 136 S HA -0.181 4.289 4.470 -0.000 0.000 0.222 136 S C 1.710 176.343 174.600 0.056 0.000 1.035 136 S CA 1.121 59.362 58.200 0.069 0.000 1.025 136 S CB -0.428 62.803 63.200 0.050 0.000 0.902 136 S HN 0.470 nan 8.310 nan 0.000 0.440 137 W N 2.483 123.754 121.300 -0.049 0.000 2.335 137 W HA -0.145 4.515 4.660 -0.000 0.000 0.311 137 W C 1.921 178.420 176.519 -0.034 0.000 1.213 137 W CA 1.729 59.039 57.345 -0.060 0.000 1.274 137 W CB -1.023 28.421 29.460 -0.026 0.000 1.148 137 W HN 0.400 nan 8.180 nan 0.000 0.498 138 N N 0.726 119.584 118.700 0.263 0.000 2.166 138 N HA -0.194 4.546 4.740 -0.000 0.000 0.186 138 N C 1.780 177.319 175.510 0.048 0.000 1.019 138 N CA 1.653 54.807 53.050 0.174 0.000 0.856 138 N CB -0.621 37.978 38.487 0.186 0.000 0.993 138 N HN 0.300 nan 8.380 nan 0.000 0.426 139 K N 0.670 121.093 120.400 0.038 0.000 2.025 139 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 139 K C 1.890 178.467 176.600 -0.039 0.000 1.049 139 K CA 0.689 56.997 56.287 0.036 0.000 0.933 139 K CB 0.068 32.617 32.500 0.082 0.000 0.714 139 K HN -0.068 nan 8.250 nan 0.000 0.438 140 I N 2.079 122.557 120.570 -0.153 0.000 2.127 140 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 140 I C 2.333 178.286 176.117 -0.274 0.000 1.075 140 I CA 1.199 62.334 61.300 -0.275 0.000 1.334 140 I CB -1.092 36.566 38.000 -0.570 0.000 1.040 140 I HN 0.215 nan 8.210 nan 0.000 0.405 141 I N 0.508 120.869 120.570 -0.349 0.000 2.163 141 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 141 I C 2.683 178.713 176.117 -0.145 0.000 1.085 141 I CA 1.276 62.406 61.300 -0.283 0.000 1.347 141 I CB -1.462 36.366 38.000 -0.287 0.000 1.044 141 I HN 0.178 nan 8.210 nan 0.000 0.408 142 S N 0.600 116.255 115.700 -0.075 0.000 2.353 142 S HA -0.136 4.334 4.470 -0.000 0.000 0.222 142 S C 2.207 176.782 174.600 -0.042 0.000 1.035 142 S CA 1.468 59.660 58.200 -0.014 0.000 1.025 142 S CB -0.337 62.898 63.200 0.058 0.000 0.902 142 S HN 0.246 nan 8.310 nan 0.000 0.440 143 V N 2.054 121.936 119.914 -0.053 0.000 2.231 143 V HA -0.125 3.995 4.120 -0.000 0.000 0.240 143 V C 1.974 178.000 176.094 -0.113 0.000 1.039 143 V CA 1.879 64.134 62.300 -0.076 0.000 0.998 143 V CB -0.751 31.002 31.823 -0.117 0.000 0.639 143 V HN 0.330 nan 8.190 nan 0.000 0.451 144 D N -0.524 119.801 120.400 -0.125 0.000 2.219 144 D HA -0.090 4.550 4.640 -0.000 0.000 0.205 144 D C 1.632 177.863 176.300 -0.114 0.000 0.970 144 D CA 0.996 54.928 54.000 -0.113 0.000 0.851 144 D CB 0.083 40.827 40.800 -0.093 0.000 0.943 144 D HN 0.342 nan 8.370 nan 0.000 0.488 145 L N -0.018 121.123 121.223 -0.136 0.000 2.453 145 L HA 0.190 4.530 4.340 -0.000 0.000 0.190 145 L C 1.343 178.109 176.870 -0.172 0.000 1.093 145 L CA 0.938 55.699 54.840 -0.131 0.000 0.834 145 L CB -0.542 41.437 42.059 -0.133 0.000 1.090 145 L HN -0.213 nan 8.230 nan 0.000 0.489 146 N N 0.619 119.168 118.700 -0.251 0.000 2.142 146 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 146 N C 1.770 176.751 175.510 -0.882 0.000 1.023 146 N CA 1.439 54.156 53.050 -0.555 0.000 0.852 146 N CB -0.952 37.246 38.487 -0.482 0.000 0.998 146 N HN 0.518 nan 8.380 nan 0.000 0.424 147 G N 1.382 109.939 108.800 -0.404 0.000 2.476 147 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 147 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 147 G C 1.721 176.566 174.900 -0.091 0.000 1.164 147 G CA 1.114 46.136 45.100 -0.130 0.000 0.768 147 G HN 0.216 nan 8.290 nan 0.000 0.560 148 V N -0.029 119.826 119.914 -0.098 0.000 2.287 148 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 148 V C 2.318 178.404 176.094 -0.013 0.000 1.053 148 V CA 2.004 64.284 62.300 -0.033 0.000 1.027 148 V CB -0.693 31.112 31.823 -0.031 0.000 0.646 148 V HN 0.543 nan 8.190 nan 0.000 0.447 149 Y N -0.037 120.159 120.300 -0.172 0.000 2.200 149 Y HA -0.247 4.302 4.550 -0.000 0.000 0.290 149 Y C 2.328 178.262 175.900 0.056 0.000 1.137 149 Y CA 1.334 59.377 58.100 -0.095 0.000 1.163 149 Y CB -0.645 37.727 38.460 -0.147 0.000 0.988 149 Y HN 0.357 nan 8.280 nan 0.000 0.518 150 Y N -1.174 119.025 120.300 -0.168 0.000 2.097 150 Y HA -0.349 4.201 4.550 -0.000 0.000 0.282 150 Y C 2.887 178.685 175.900 -0.169 0.000 1.152 150 Y CA 0.891 58.866 58.100 -0.209 0.000 1.136 150 Y CB -0.988 37.464 38.460 -0.013 0.000 0.975 150 Y HN 0.167 nan 8.280 nan 0.000 0.498 151 C N -0.729 118.596 119.300 0.041 0.000 2.413 151 C HA -0.222 4.238 4.460 -0.000 0.000 0.277 151 C C 3.147 177.954 174.990 -0.305 0.000 1.265 151 C CA 1.494 60.428 59.018 -0.139 0.000 1.752 151 C CB -1.179 26.505 27.740 -0.094 0.000 1.998 151 C HN 0.627 nan 8.230 nan 0.000 0.489 152 S N -0.181 115.430 115.700 -0.148 0.000 2.348 152 S HA -0.261 4.209 4.470 -0.000 0.000 0.221 152 S C 1.865 176.544 174.600 0.132 0.000 1.033 152 S CA 2.125 60.340 58.200 0.025 0.000 1.010 152 S CB -0.604 62.616 63.200 0.034 0.000 0.891 152 S HN 0.792 nan 8.310 nan 0.000 0.442 153 H N 1.843 120.816 119.070 -0.162 0.000 2.319 153 H HA 0.009 4.565 4.556 -0.000 0.000 0.299 153 H C 2.165 177.409 175.328 -0.140 0.000 1.092 153 H CA 2.410 58.377 56.048 -0.135 0.000 1.302 153 H CB -0.456 29.116 29.762 -0.318 0.000 1.373 153 H HN 0.420 nan 8.280 nan 0.000 0.497 154 N N -0.160 118.373 118.700 -0.279 0.000 2.135 154 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 154 N C 1.983 177.236 175.510 -0.428 0.000 1.027 154 N CA 1.220 54.065 53.050 -0.341 0.000 0.849 154 N CB -0.172 38.202 38.487 -0.188 0.000 1.002 154 N HN 0.330 nan 8.380 nan 0.000 0.425 155 I N 1.491 121.754 120.570 -0.511 0.000 2.614 155 I HA -0.044 4.126 4.170 -0.000 0.000 0.258 155 I C 2.086 177.627 176.117 -0.960 0.000 1.189 155 I CA 0.572 61.407 61.300 -0.774 0.000 1.462 155 I CB -0.472 36.925 38.000 -1.005 0.000 1.092 155 I HN 0.045 nan 8.210 nan 0.000 0.442 156 G N 0.207 108.556 108.800 -0.752 0.000 2.432 156 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 156 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 156 G C 1.754 176.216 174.900 -0.730 0.000 1.135 156 G CA 0.427 44.899 45.100 -1.047 0.000 0.767 156 G HN 0.228 nan 8.290 nan 0.000 0.550 157 K N 0.473 120.532 120.400 -0.568 0.000 2.025 157 K HA 0.052 4.372 4.320 -0.000 0.000 0.207 157 K C 2.443 178.798 176.600 -0.407 0.000 1.049 157 K CA 0.698 56.711 56.287 -0.457 0.000 0.933 157 K CB -0.519 31.754 32.500 -0.377 0.000 0.714 157 K HN 0.401 nan 8.250 nan 0.000 0.438 158 I N 0.213 120.553 120.570 -0.383 0.000 2.226 158 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 158 I C 2.335 178.384 176.117 -0.114 0.000 1.100 158 I CA 1.360 62.513 61.300 -0.245 0.000 1.374 158 I CB -0.364 37.502 38.000 -0.223 0.000 1.057 158 I HN 0.023 nan 8.210 nan 0.000 0.413 159 F N 0.914 120.673 119.950 -0.318 0.000 2.186 159 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 159 F C 2.727 178.189 175.800 -0.563 0.000 1.090 159 F CA 0.660 58.508 58.000 -0.253 0.000 1.307 159 F CB -0.199 38.742 39.000 -0.099 0.000 1.019 159 F HN -0.021 nan 8.300 nan 0.000 0.489 160 K N 1.678 121.534 120.400 -0.907 0.000 2.026 160 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 160 K C 2.048 178.246 176.600 -0.669 0.000 1.048 160 K CA 1.742 57.140 56.287 -1.481 0.000 0.929 160 K CB -0.153 31.629 32.500 -1.196 0.000 0.713 160 K HN 0.265 nan 8.250 nan 0.000 0.439 161 K N -0.608 119.549 120.400 -0.405 0.000 2.366 161 K HA -0.061 4.259 4.320 -0.000 0.000 0.198 161 K C 0.962 177.471 176.600 -0.153 0.000 1.044 161 K CA 1.539 57.684 56.287 -0.237 0.000 0.973 161 K CB -0.062 32.328 32.500 -0.182 0.000 0.767 161 K HN 0.199 nan 8.250 nan 0.000 0.475 162 N N 0.134 118.758 118.700 -0.127 0.000 2.356 162 N HA 0.061 4.801 4.740 -0.000 0.000 0.178 162 N C 0.364 175.849 175.510 -0.041 0.000 1.075 162 N CA 0.257 53.275 53.050 -0.054 0.000 0.889 162 N CB 0.723 39.211 38.487 0.001 0.000 0.999 162 N HN 0.409 nan 8.380 nan 0.000 0.464 163 G N 2.025 110.790 108.800 -0.057 0.000 2.160 163 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.251 163 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.251 163 G C -0.256 174.677 174.900 0.056 0.000 1.008 163 G CA 0.794 45.910 45.100 0.027 0.000 0.724 163 G HN 0.485 nan 8.290 nan 0.000 0.514 164 K N -1.540 118.874 120.400 0.023 0.000 2.562 164 K HA 0.748 5.068 4.320 -0.000 0.000 0.267 164 K C -0.331 176.097 176.600 -0.287 0.000 0.938 164 K CA -0.477 55.765 56.287 -0.075 0.000 0.840 164 K CB 1.873 34.327 32.500 -0.076 0.000 1.390 164 K HN 1.557 nan 8.250 nan 0.000 0.428 165 G N -0.101 108.373 108.800 -0.543 0.000 2.355 165 G HA2 0.404 4.364 3.960 -0.000 0.000 0.296 165 G HA3 0.404 4.364 3.960 -0.000 0.000 0.296 165 G C -1.891 172.511 174.900 -0.829 0.000 1.507 165 G CA -0.535 43.727 45.100 -1.396 0.000 0.823 165 G HN 0.547 nan 8.290 nan 0.000 0.569 166 S N -0.021 115.270 115.700 -0.682 0.000 2.720 166 S HA 0.605 5.075 4.470 -0.000 0.000 0.278 166 S C -0.952 173.747 174.600 0.165 0.000 1.172 166 S CA -0.628 57.474 58.200 -0.163 0.000 1.019 166 S CB 0.774 63.886 63.200 -0.147 0.000 1.049 166 S HN 0.809 nan 8.310 nan 0.000 0.483 167 L N 6.585 127.985 121.223 0.296 0.000 2.296 167 L HA 0.642 4.982 4.340 -0.000 0.000 0.286 167 L C -1.163 175.825 176.870 0.195 0.000 1.023 167 L CA -0.755 54.322 54.840 0.395 0.000 0.812 167 L CB 0.968 43.307 42.059 0.466 0.000 1.223 167 L HN 0.623 nan 8.230 nan 0.000 0.421 168 I N 6.123 126.820 120.570 0.212 0.000 2.404 168 I HA 0.402 4.572 4.170 -0.000 0.000 0.293 168 I C -0.218 175.969 176.117 0.118 0.000 0.992 168 I CA -0.514 60.859 61.300 0.122 0.000 1.149 168 I CB 1.833 39.932 38.000 0.165 0.000 1.315 168 I HN 0.509 nan 8.210 nan 0.000 0.446 169 I N 4.878 125.474 120.570 0.043 0.000 2.389 169 I HA 0.224 4.394 4.170 -0.000 0.000 0.288 169 I C 0.221 176.341 176.117 0.004 0.000 0.999 169 I CA -0.351 60.967 61.300 0.030 0.000 1.129 169 I CB 2.016 40.015 38.000 -0.002 0.000 1.288 169 I HN 0.503 nan 8.210 nan 0.000 0.444 170 T N 4.232 118.806 114.554 0.033 0.000 2.851 170 T HA 0.171 4.521 4.350 -0.000 0.000 0.298 170 T C 0.318 175.006 174.700 -0.020 0.000 0.977 170 T CA -0.355 61.764 62.100 0.031 0.000 1.126 170 T CB 0.662 69.585 68.868 0.092 0.000 0.916 170 T HN 0.482 nan 8.240 nan 0.000 0.529 171 S N 2.933 118.608 115.700 -0.042 0.000 2.523 171 S HA 0.313 4.783 4.470 -0.000 0.000 0.275 171 S C 0.859 175.414 174.600 -0.074 0.000 1.281 171 S CA -0.898 57.266 58.200 -0.060 0.000 1.050 171 S CB 0.606 63.764 63.200 -0.070 0.000 0.937 171 S HN 0.892 nan 8.310 nan 0.000 0.492 172 S N 2.528 118.183 115.700 -0.075 0.000 2.569 172 S HA 0.150 4.620 4.470 -0.000 0.000 0.274 172 S C 0.604 175.115 174.600 -0.149 0.000 1.353 172 S CA -0.243 57.899 58.200 -0.098 0.000 1.023 172 S CB -0.117 63.044 63.200 -0.065 0.000 0.876 172 S HN 0.627 nan 8.310 nan 0.000 0.540 173 I N 0.292 120.744 120.570 -0.195 0.000 4.327 173 I HA 0.143 4.313 4.170 -0.000 0.000 0.331 173 I C 0.323 176.269 176.117 -0.286 0.000 1.348 173 I CA -0.268 60.861 61.300 -0.284 0.000 1.152 173 I CB 0.222 38.020 38.000 -0.337 0.000 1.151 173 I HN 0.424 nan 8.210 nan 0.000 0.410 174 S N 1.900 117.418 115.700 -0.303 0.000 2.533 174 S HA 0.416 4.886 4.470 -0.000 0.000 0.282 174 S C 1.207 175.551 174.600 -0.427 0.000 1.304 174 S CA 0.658 58.571 58.200 -0.479 0.000 1.063 174 S CB 0.883 63.557 63.200 -0.877 0.000 0.881 174 S HN 0.706 nan 8.310 nan 0.000 0.493 175 G N 2.937 111.585 108.800 -0.253 0.000 2.218 175 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 175 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 175 G C 0.727 175.623 174.900 -0.007 0.000 0.994 175 G CA 0.251 45.339 45.100 -0.019 0.000 0.637 175 G HN 0.595 nan 8.290 nan 0.000 0.505 176 K N -0.109 120.241 120.400 -0.084 0.000 2.244 176 K HA 0.409 4.729 4.320 -0.000 0.000 0.200 176 K C 1.704 178.380 176.600 0.127 0.000 1.052 176 K CA 0.775 57.030 56.287 -0.053 0.000 0.980 176 K CB 0.306 32.573 32.500 -0.388 0.000 0.838 176 K HN 0.674 nan 8.250 nan 0.000 0.481 183 L N 1.731 123.028 121.223 0.123 0.000 2.693 183 L HA 0.209 4.549 4.340 -0.000 0.000 0.235 183 L C 1.683 178.681 176.870 0.212 0.000 1.127 183 L CA 0.547 55.473 54.840 0.144 0.000 0.914 183 L CB 0.313 42.467 42.059 0.158 0.000 1.193 183 L HN 0.144 nan 8.230 nan 0.000 0.502 184 Q N -0.059 119.861 119.800 0.199 0.000 2.269 184 Q HA 0.101 4.441 4.340 -0.000 0.000 0.201 184 Q C 2.445 178.549 176.000 0.172 0.000 0.946 184 Q CA 1.012 56.949 55.803 0.224 0.000 0.877 184 Q CB -0.155 28.678 28.738 0.157 0.000 0.963 184 Q HN 0.465 nan 8.270 nan 0.000 0.472 185 A N 2.055 124.967 122.820 0.154 0.000 1.865 185 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 185 A C -0.373 177.243 177.584 0.054 0.000 1.191 185 A CA 1.471 53.617 52.037 0.181 0.000 0.623 185 A CB -1.601 17.572 19.000 0.288 0.000 0.826 185 A HN 0.223 nan 8.150 nan 0.000 0.444 186 P HA -0.172 nan 4.420 nan 0.000 0.215 186 P C 1.006 177.968 177.300 -0.562 0.000 1.157 186 P CA 1.409 64.046 63.100 -0.771 0.000 0.874 186 P CB -0.236 31.056 31.700 -0.680 0.000 0.790 187 Y N -0.751 119.422 120.300 -0.211 0.000 2.200 187 Y HA -0.140 4.410 4.550 0.000 0.000 0.290 187 Y C 2.310 178.127 175.900 -0.139 0.000 1.137 187 Y CA 0.955 58.959 58.100 -0.161 0.000 1.163 187 Y CB -0.814 37.591 38.460 -0.092 0.000 0.988 187 Y HN -0.049 nan 8.280 nan 0.000 0.518 188 N N -0.800 117.938 118.700 0.063 0.000 2.216 188 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 188 N C 1.772 177.274 175.510 -0.013 0.000 1.017 188 N CA 1.636 54.700 53.050 0.024 0.000 0.861 188 N CB -0.675 37.840 38.487 0.048 0.000 0.986 188 N HN 0.263 nan 8.380 nan 0.000 0.428 189 T N 1.134 115.660 114.554 -0.046 0.000 2.684 189 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 189 T C 1.950 176.594 174.700 -0.093 0.000 1.036 189 T CA 1.518 63.592 62.100 -0.043 0.000 1.148 189 T CB -0.353 68.504 68.868 -0.019 0.000 0.863 189 T HN 0.330 nan 8.240 nan 0.000 0.436 190 A N 1.259 123.971 122.820 -0.180 0.000 1.972 190 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 190 A C 2.204 179.737 177.584 -0.085 0.000 1.169 190 A CA 1.834 53.777 52.037 -0.156 0.000 0.635 190 A CB -0.483 18.391 19.000 -0.209 0.000 0.810 190 A HN 0.509 nan 8.150 nan 0.000 0.446 191 K N -0.247 120.117 120.400 -0.059 0.000 2.062 191 K HA -0.003 4.317 4.320 -0.000 0.000 0.205 191 K C 2.169 178.752 176.600 -0.029 0.000 1.051 191 K CA 1.094 57.357 56.287 -0.040 0.000 0.941 191 K CB -0.349 32.131 32.500 -0.033 0.000 0.719 191 K HN 0.314 nan 8.250 nan 0.000 0.440 192 A N 1.274 124.082 122.820 -0.019 0.000 1.883 192 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 192 A C 2.365 179.953 177.584 0.007 0.000 1.186 192 A CA 2.060 54.096 52.037 -0.002 0.000 0.624 192 A CB -0.956 18.047 19.000 0.007 0.000 0.822 192 A HN 0.505 nan 8.150 nan 0.000 0.444 193 A N -1.207 121.605 122.820 -0.014 0.000 1.902 193 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 193 A C 2.318 179.907 177.584 0.010 0.000 1.181 193 A CA 1.688 53.717 52.037 -0.015 0.000 0.623 193 A CB -1.272 17.698 19.000 -0.050 0.000 0.818 193 A HN 0.603 nan 8.150 nan 0.000 0.443 194 C N -1.311 117.980 119.300 -0.016 0.000 2.429 194 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 194 C C 3.051 178.031 174.990 -0.017 0.000 1.262 194 C CA 1.559 60.564 59.018 -0.021 0.000 1.733 194 C CB -1.453 26.264 27.740 -0.038 0.000 2.010 194 C HN 0.650 nan 8.230 nan 0.000 0.483 195 T N -0.862 113.686 114.554 -0.011 0.000 2.665 195 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 195 T C 1.569 176.257 174.700 -0.021 0.000 1.035 195 T CA 2.228 64.315 62.100 -0.022 0.000 1.151 195 T CB -0.505 68.355 68.868 -0.014 0.000 0.862 195 T HN 0.766 nan 8.240 nan 0.000 0.438 196 H N 0.447 119.480 119.070 -0.061 0.000 2.321 196 H HA 0.082 4.638 4.556 -0.000 0.000 0.300 196 H C 2.269 177.549 175.328 -0.079 0.000 1.087 196 H CA 1.302 57.312 56.048 -0.063 0.000 1.319 196 H CB -0.409 29.321 29.762 -0.053 0.000 1.379 196 H HN 0.179 nan 8.280 nan 0.000 0.501 197 L N 0.000 121.266 121.223 0.072 0.000 2.012 197 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 197 L C 2.534 179.320 176.870 -0.139 0.000 1.073 197 L CA 1.548 56.388 54.840 0.001 0.000 0.748 197 L CB -0.835 41.231 42.059 0.012 0.000 0.891 197 L HN 0.544 nan 8.230 nan 0.000 0.431 198 A N -0.236 122.501 122.820 -0.139 0.000 1.940 198 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 198 A C 2.192 179.639 177.584 -0.230 0.000 1.176 198 A CA 1.648 53.573 52.037 -0.186 0.000 0.631 198 A CB -0.333 18.589 19.000 -0.130 0.000 0.814 198 A HN 0.380 nan 8.150 nan 0.000 0.446 199 K N 0.365 120.622 120.400 -0.238 0.000 2.025 199 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 199 K C 2.453 178.884 176.600 -0.282 0.000 1.049 199 K CA 1.642 57.774 56.287 -0.259 0.000 0.933 199 K CB -0.828 31.503 32.500 -0.282 0.000 0.714 199 K HN 0.662 nan 8.250 nan 0.000 0.438 200 S N 1.473 116.972 115.700 -0.334 0.000 2.383 200 S HA -0.046 4.424 4.470 -0.000 0.000 0.227 200 S C 2.245 176.704 174.600 -0.235 0.000 1.026 200 S CA 0.579 58.630 58.200 -0.249 0.000 0.981 200 S CB -0.547 62.536 63.200 -0.195 0.000 0.818 200 S HN 0.179 nan 8.310 nan 0.000 0.472 201 L N 1.297 122.316 121.223 -0.340 0.000 2.083 201 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 201 L C 3.239 179.759 176.870 -0.582 0.000 1.083 201 L CA 1.210 55.672 54.840 -0.629 0.000 0.752 201 L CB -0.918 40.603 42.059 -0.896 0.000 0.899 201 L HN 0.503 nan 8.230 nan 0.000 0.433 202 A N 0.428 123.024 122.820 -0.373 0.000 1.877 202 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 202 A C 2.191 179.671 177.584 -0.174 0.000 1.186 202 A CA 1.616 53.505 52.037 -0.248 0.000 0.620 202 A CB -0.650 18.230 19.000 -0.201 0.000 0.822 202 A HN 0.340 nan 8.150 nan 0.000 0.443 203 I N -0.804 119.674 120.570 -0.154 0.000 2.226 203 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 203 I C 2.573 178.658 176.117 -0.053 0.000 1.100 203 I CA 1.834 63.077 61.300 -0.094 0.000 1.374 203 I CB -0.256 37.695 38.000 -0.081 0.000 1.057 203 I HN 0.531 nan 8.210 nan 0.000 0.413 204 E N 0.241 120.414 120.200 -0.044 0.000 2.072 204 E HA -0.223 4.126 4.350 -0.000 0.000 0.191 204 E C 1.678 178.372 176.600 0.157 0.000 0.985 204 E CA 1.264 57.714 56.400 0.083 0.000 0.801 204 E CB 0.007 29.786 29.700 0.132 0.000 0.750 204 E HN 0.423 nan 8.360 nan 0.000 0.452 205 W N 0.082 121.192 121.300 -0.317 0.000 3.256 205 W HA 0.378 5.038 4.660 -0.000 0.000 0.269 205 W C 1.879 177.892 176.519 -0.844 0.000 1.310 205 W CA 0.014 56.858 57.345 -0.834 0.000 1.673 205 W CB -0.656 28.443 29.460 -0.602 0.000 1.115 205 W HN 0.171 nan 8.180 nan 0.000 0.686 206 A N 1.474 124.167 122.820 -0.213 0.000 1.997 206 A HA -0.208 4.112 4.320 -0.000 0.000 0.221 206 A C 0.023 177.526 177.584 -0.136 0.000 1.172 206 A CA 1.757 53.703 52.037 -0.152 0.000 0.645 206 A CB -1.731 17.221 19.000 -0.080 0.000 0.813 206 A HN 0.124 nan 8.150 nan 0.000 0.454 207 P HA -0.103 nan 4.420 nan 0.000 0.221 207 P C 0.854 178.217 177.300 0.104 0.000 1.145 207 P CA 1.468 64.587 63.100 0.032 0.000 0.795 207 P CB -0.088 31.720 31.700 0.180 0.000 0.775 208 F N -4.691 115.275 119.950 0.027 0.000 2.839 208 F HA 0.653 5.179 4.527 -0.000 0.000 0.355 208 F C 0.282 176.055 175.800 -0.045 0.000 0.904 208 F CA -0.596 57.392 58.000 -0.019 0.000 1.098 208 F CB 0.046 39.019 39.000 -0.045 0.000 0.982 208 F HN -0.237 nan 8.300 nan 0.000 0.600 209 A N 1.416 124.120 122.820 -0.194 0.000 2.469 209 A HA 0.866 5.186 4.320 -0.000 0.000 0.299 209 A C -0.844 176.716 177.584 -0.040 0.000 1.098 209 A CA -1.029 50.976 52.037 -0.054 0.000 0.737 209 A CB 1.414 20.544 19.000 0.217 0.000 1.312 209 A HN 0.259 nan 8.150 nan 0.000 0.414 210 R N 0.063 120.533 120.500 -0.049 0.000 2.532 210 R HA 0.676 5.016 4.340 -0.000 0.000 0.295 210 R C -1.415 174.880 176.300 -0.007 0.000 0.968 210 R CA -0.689 55.377 56.100 -0.057 0.000 0.916 210 R CB 1.958 32.196 30.300 -0.104 0.000 1.124 210 R HN 0.377 nan 8.270 nan 0.000 0.463 211 V N 2.890 122.767 119.914 -0.061 0.000 2.577 211 V HA 0.439 4.559 4.120 -0.000 0.000 0.303 211 V C -0.562 175.472 176.094 -0.099 0.000 1.042 211 V CA -0.880 61.373 62.300 -0.078 0.000 0.872 211 V CB 1.815 33.509 31.823 -0.214 0.000 0.998 211 V HN 0.810 nan 8.190 nan 0.000 0.423 212 N N 1.385 120.043 118.700 -0.070 0.000 2.494 212 N HA 0.574 5.314 4.740 -0.000 0.000 0.270 212 N C -0.807 174.661 175.510 -0.070 0.000 1.285 212 N CA -0.570 52.434 53.050 -0.077 0.000 0.812 212 N CB 2.821 41.267 38.487 -0.067 0.000 1.557 212 N HN 0.751 nan 8.380 nan 0.000 0.487 213 T N -1.691 112.815 114.554 -0.080 0.000 2.925 213 T HA 0.627 4.977 4.350 -0.000 0.000 0.285 213 T C -0.131 174.497 174.700 -0.119 0.000 1.021 213 T CA -0.672 61.377 62.100 -0.085 0.000 1.042 213 T CB 1.066 69.889 68.868 -0.075 0.000 1.037 213 T HN 0.257 nan 8.240 nan 0.000 0.481 214 I N 2.322 122.799 120.570 -0.156 0.000 2.378 214 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 214 I C -0.191 175.853 176.117 -0.123 0.000 0.992 214 I CA -0.647 60.523 61.300 -0.217 0.000 1.154 214 I CB 1.864 39.564 38.000 -0.500 0.000 1.315 214 I HN 0.770 nan 8.210 nan 0.000 0.448 215 S N 8.094 123.731 115.700 -0.105 0.000 2.622 215 S HA 0.424 4.894 4.470 -0.000 0.000 0.283 215 S C -2.491 172.054 174.600 -0.090 0.000 1.197 215 S CA -1.212 56.934 58.200 -0.089 0.000 1.146 215 S CB 1.255 64.406 63.200 -0.082 0.000 1.007 215 S HN 0.365 nan 8.310 nan 0.000 0.478 216 P HA 0.329 nan 4.420 nan 0.000 0.279 216 P C 0.692 177.877 177.300 -0.192 0.000 1.239 216 P CA -0.177 62.866 63.100 -0.095 0.000 0.789 216 P CB 0.689 32.355 31.700 -0.057 0.000 0.933 217 G N 1.231 109.910 108.800 -0.201 0.000 2.735 217 G HA2 0.115 4.075 3.960 -0.000 0.000 0.192 217 G HA3 0.115 4.075 3.960 -0.000 0.000 0.192 217 G C -0.794 173.811 174.900 -0.491 0.000 1.547 217 G CA -0.398 44.470 45.100 -0.386 0.000 1.080 217 G HN 0.415 nan 8.290 nan 0.000 0.569 218 Y N 0.627 120.751 120.300 -0.294 0.000 2.624 218 Y HA 0.290 4.840 4.550 -0.000 0.000 0.354 218 Y C 0.259 176.103 175.900 -0.093 0.000 1.051 218 Y CA -0.351 57.553 58.100 -0.326 0.000 1.377 218 Y CB 0.330 38.533 38.460 -0.429 0.000 1.168 218 Y HN -0.086 nan 8.280 nan 0.000 0.525 219 I N 4.619 125.209 120.570 0.033 0.000 2.377 219 I HA 0.107 4.277 4.170 -0.000 0.000 0.293 219 I C -0.238 175.956 176.117 0.128 0.000 0.987 219 I CA -1.246 60.098 61.300 0.074 0.000 1.185 219 I CB 1.465 39.478 38.000 0.022 0.000 1.341 219 I HN 0.568 nan 8.210 nan 0.000 0.455 220 D N 4.599 125.097 120.400 0.163 0.000 2.316 220 D HA 0.381 5.021 4.640 -0.000 0.000 0.245 220 D C -0.142 176.233 176.300 0.124 0.000 1.171 220 D CA -0.048 54.060 54.000 0.181 0.000 0.856 220 D CB 2.342 43.270 40.800 0.213 0.000 1.090 220 D HN 0.571 nan 8.370 nan 0.000 0.476 221 T N 1.107 115.735 114.554 0.124 0.000 2.663 221 T HA 0.139 4.489 4.350 -0.000 0.000 0.302 221 T C 0.128 174.896 174.700 0.112 0.000 1.523 221 T CA 0.283 62.441 62.100 0.098 0.000 1.011 221 T CB 0.403 69.315 68.868 0.073 0.000 1.841 221 T HN 0.309 nan 8.240 nan 0.000 0.462 222 D N 1.462 121.920 120.400 0.096 0.000 2.126 222 D HA -0.167 4.473 4.640 -0.000 0.000 0.190 222 D C 1.888 178.279 176.300 0.151 0.000 1.001 222 D CA 2.534 56.597 54.000 0.105 0.000 0.841 222 D CB -1.073 39.776 40.800 0.082 0.000 0.949 222 D HN 0.739 nan 8.370 nan 0.000 0.446 223 I N -1.461 119.195 120.570 0.143 0.000 2.916 223 I HA -0.028 4.142 4.170 -0.000 0.000 0.267 223 I C 1.271 177.555 176.117 0.279 0.000 1.263 223 I CA 1.518 62.916 61.300 0.164 0.000 1.471 223 I CB -0.691 37.360 38.000 0.086 0.000 1.089 223 I HN 0.116 nan 8.210 nan 0.000 0.468 224 T N -4.265 110.461 114.554 0.287 0.000 3.129 224 T HA 0.174 4.524 4.350 -0.000 0.000 0.267 224 T C 0.950 175.816 174.700 0.277 0.000 1.018 224 T CA 0.098 62.423 62.100 0.375 0.000 0.903 224 T CB -0.059 69.020 68.868 0.352 0.000 1.067 224 T HN 0.268 nan 8.240 nan 0.000 0.549 225 D N 1.289 121.849 120.400 0.268 0.000 2.264 225 D HA -0.044 4.596 4.640 -0.000 0.000 0.208 225 D C 1.476 177.871 176.300 0.158 0.000 0.966 225 D CA 0.979 55.084 54.000 0.176 0.000 0.864 225 D CB -0.324 40.568 40.800 0.153 0.000 0.933 225 D HN 0.662 nan 8.370 nan 0.000 0.499 226 F N 0.104 120.099 119.950 0.075 0.000 2.325 226 F HA 0.321 4.848 4.527 -0.000 0.000 0.299 226 F C 0.978 176.796 175.800 0.030 0.000 1.090 226 F CA 0.008 58.039 58.000 0.051 0.000 1.392 226 F CB -0.660 38.374 39.000 0.057 0.000 1.053 226 F HN -0.127 nan 8.300 nan 0.000 0.521 227 A N 1.910 124.081 122.820 -1.082 0.000 2.520 227 A HA 0.342 4.662 4.320 -0.000 0.000 0.245 227 A C 0.718 177.948 177.584 -0.590 0.000 1.072 227 A CA 0.077 51.423 52.037 -1.152 0.000 0.761 227 A CB -0.513 17.962 19.000 -0.875 0.000 1.004 227 A HN 0.576 nan 8.150 nan 0.000 0.499 228 S N 2.764 118.168 115.700 -0.493 0.000 2.572 228 S HA 0.139 4.609 4.470 -0.000 0.000 0.279 228 S C 0.970 175.320 174.600 -0.417 0.000 1.341 228 S CA -0.221 57.777 58.200 -0.336 0.000 1.043 228 S CB 0.906 63.959 63.200 -0.246 0.000 0.887 228 S HN 0.692 nan 8.310 nan 0.000 0.516 229 K N 1.068 121.282 120.400 -0.309 0.000 2.160 229 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 229 K C 1.292 177.614 176.600 -0.464 0.000 1.047 229 K CA 1.834 57.916 56.287 -0.341 0.000 0.930 229 K CB -0.284 32.116 32.500 -0.167 0.000 0.720 229 K HN 0.703 nan 8.250 nan 0.000 0.450 230 D N 0.138 120.319 120.400 -0.365 0.000 2.178 230 D HA -0.140 4.500 4.640 -0.000 0.000 0.202 230 D C 1.899 177.908 176.300 -0.485 0.000 0.974 230 D CA 0.797 54.585 54.000 -0.352 0.000 0.841 230 D CB 0.174 40.838 40.800 -0.227 0.000 0.953 230 D HN 0.118 nan 8.370 nan 0.000 0.478 231 M N 1.090 120.342 119.600 -0.579 0.000 2.081 231 M HA -0.080 4.400 4.480 -0.000 0.000 0.261 231 M C 1.962 177.435 176.300 -1.380 0.000 1.075 231 M CA 1.389 56.236 55.300 -0.754 0.000 1.133 231 M CB -0.556 31.663 32.600 -0.636 0.000 1.330 231 M HN -0.173 nan 8.290 nan 0.000 0.414 232 K N -0.265 119.185 120.400 -1.583 0.000 2.160 232 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 232 K C 1.840 177.165 176.600 -2.125 0.000 1.047 232 K CA 1.428 56.508 56.287 -2.012 0.000 0.930 232 K CB -0.272 31.476 32.500 -1.254 0.000 0.720 232 K HN 0.380 nan 8.250 nan 0.000 0.450 233 A N 1.624 123.465 122.820 -1.630 0.000 1.972 233 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 233 A C 2.044 179.215 177.584 -0.688 0.000 1.169 233 A CA 1.340 52.650 52.037 -1.212 0.000 0.635 233 A CB -0.195 18.440 19.000 -0.608 0.000 0.810 233 A HN 0.038 nan 8.150 nan 0.000 0.446 234 K N -0.911 119.089 120.400 -0.667 0.000 2.155 234 K HA -0.108 4.212 4.320 -0.000 0.000 0.203 234 K C 1.764 178.282 176.600 -0.137 0.000 1.052 234 K CA 0.854 56.947 56.287 -0.323 0.000 0.948 234 K CB -0.297 32.047 32.500 -0.261 0.000 0.728 234 K HN 0.724 nan 8.250 nan 0.000 0.448 235 W N 0.392 121.418 121.300 -0.457 0.000 2.378 235 W HA -0.157 4.503 4.660 -0.000 0.000 0.313 235 W C 1.896 178.394 176.519 -0.036 0.000 1.197 235 W CA 0.110 57.193 57.345 -0.437 0.000 1.304 235 W CB -1.595 27.310 29.460 -0.924 0.000 1.148 235 W HN 0.147 nan 8.180 nan 0.000 0.494 236 W N 1.418 122.787 121.300 0.114 0.000 2.325 236 W HA -0.207 4.453 4.660 -0.000 0.000 0.299 236 W C 2.270 178.840 176.519 0.086 0.000 1.215 236 W CA 1.682 59.081 57.345 0.090 0.000 1.244 236 W CB -1.743 27.730 29.460 0.022 0.000 1.140 236 W HN 0.285 nan 8.180 nan 0.000 0.523 237 Q N -0.782 119.181 119.800 0.271 0.000 2.389 237 Q HA 0.041 4.381 4.340 -0.000 0.000 0.204 237 Q C 1.971 178.066 176.000 0.158 0.000 0.944 237 Q CA 0.843 56.752 55.803 0.177 0.000 0.908 237 Q CB -0.719 28.083 28.738 0.107 0.000 1.002 237 Q HN 0.302 nan 8.270 nan 0.000 0.493 238 L N 1.342 122.695 121.223 0.217 0.000 2.354 238 L HA 0.106 4.445 4.340 -0.000 0.000 0.212 238 L C 1.251 178.254 176.870 0.222 0.000 1.091 238 L CA 0.543 55.505 54.840 0.204 0.000 0.828 238 L CB 0.424 42.678 42.059 0.324 0.000 0.973 238 L HN 0.195 nan 8.230 nan 0.000 0.461 239 T N -1.997 112.787 114.554 0.384 0.000 2.749 239 T HA 0.194 4.544 4.350 -0.000 0.000 0.295 239 T C -1.685 173.136 174.700 0.200 0.000 0.936 239 T CA -1.732 60.588 62.100 0.367 0.000 1.060 239 T CB 1.477 70.615 68.868 0.449 0.000 0.904 239 T HN -0.161 nan 8.240 nan 0.000 0.500 240 P HA -0.099 nan 4.420 nan 0.000 0.217 240 P C 1.435 178.783 177.300 0.080 0.000 1.151 240 P CA 0.499 63.646 63.100 0.079 0.000 0.849 240 P CB 0.056 31.786 31.700 0.051 0.000 0.787 241 L N -1.956 119.323 121.223 0.094 0.000 2.275 241 L HA 0.114 4.454 4.340 -0.000 0.000 0.215 241 L C 1.545 178.455 176.870 0.067 0.000 1.119 241 L CA 1.838 56.721 54.840 0.071 0.000 0.790 241 L CB -1.548 40.552 42.059 0.069 0.000 0.919 241 L HN 0.191 nan 8.230 nan 0.000 0.443 242 G N 0.057 108.922 108.800 0.108 0.000 2.171 242 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.238 242 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.238 242 G C 0.328 175.262 174.900 0.056 0.000 1.039 242 G CA 0.411 45.572 45.100 0.102 0.000 0.759 242 G HN 0.600 nan 8.290 nan 0.000 0.501 243 R N -1.973 118.599 120.500 0.119 0.000 2.780 243 R HA 0.550 4.889 4.340 -0.000 0.000 0.280 243 R C -1.058 175.389 176.300 0.244 0.000 1.016 243 R CA -1.024 55.089 56.100 0.022 0.000 0.854 243 R CB 0.579 30.817 30.300 -0.104 0.000 1.293 243 R HN 0.143 nan 8.270 nan 0.000 0.483 244 E N -0.009 120.346 120.200 0.259 0.000 2.318 244 E HA 0.386 4.736 4.350 -0.000 0.000 0.265 244 E C 0.074 176.771 176.600 0.161 0.000 1.069 244 E CA -0.336 56.247 56.400 0.306 0.000 0.893 244 E CB 1.214 31.152 29.700 0.397 0.000 1.076 244 E HN 0.598 nan 8.360 nan 0.000 0.414 245 G N 0.840 109.723 108.800 0.139 0.000 2.528 245 G HA2 0.483 4.443 3.960 -0.000 0.000 0.289 245 G HA3 0.483 4.443 3.960 -0.000 0.000 0.289 245 G C -0.594 174.350 174.900 0.073 0.000 1.192 245 G CA -0.543 44.606 45.100 0.081 0.000 0.921 245 G HN 0.282 nan 8.290 nan 0.000 0.512 246 L N -0.875 120.376 121.223 0.047 0.000 2.331 246 L HA 0.353 4.693 4.340 -0.000 0.000 0.268 246 L C 2.134 179.019 176.870 0.025 0.000 1.015 246 L CA -0.542 54.322 54.840 0.039 0.000 0.807 246 L CB 1.999 44.074 42.059 0.026 0.000 1.293 246 L HN 0.782 nan 8.230 nan 0.000 0.451 247 T N -3.328 111.235 114.554 0.015 0.000 2.867 247 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 247 T C 1.391 176.072 174.700 -0.031 0.000 1.057 247 T CA 1.004 63.096 62.100 -0.013 0.000 1.136 247 T CB -0.124 68.728 68.868 -0.027 0.000 0.874 247 T HN 0.492 nan 8.240 nan 0.000 0.466 248 Q N 1.264 121.052 119.800 -0.021 0.000 2.515 248 Q HA 0.063 4.403 4.340 -0.000 0.000 0.212 248 Q C 1.622 177.614 176.000 -0.013 0.000 0.970 248 Q CA 0.893 56.679 55.803 -0.029 0.000 0.941 248 Q CB -0.306 28.420 28.738 -0.021 0.000 0.998 248 Q HN 0.743 nan 8.270 nan 0.000 0.518 249 E N -1.445 118.757 120.200 0.003 0.000 2.489 249 E HA 0.111 4.461 4.350 -0.000 0.000 0.204 249 E C 0.933 177.554 176.600 0.035 0.000 1.006 249 E CA -0.008 56.400 56.400 0.013 0.000 0.936 249 E CB 0.465 30.175 29.700 0.015 0.000 1.002 249 E HN 0.344 nan 8.360 nan 0.000 0.488 250 L N -0.066 121.191 121.223 0.057 0.000 2.408 250 L HA 0.030 4.370 4.340 -0.000 0.000 0.215 250 L C 2.239 179.246 176.870 0.229 0.000 1.081 250 L CA 0.112 55.042 54.840 0.149 0.000 0.840 250 L CB 0.028 42.206 42.059 0.198 0.000 1.002 250 L HN -0.015 nan 8.230 nan 0.000 0.468 251 V N 0.869 120.836 119.914 0.087 0.000 2.324 251 V HA -0.271 3.849 4.120 -0.000 0.000 0.250 251 V C 2.537 178.706 176.094 0.124 0.000 1.060 251 V CA 2.330 64.652 62.300 0.037 0.000 1.042 251 V CB -0.860 30.914 31.823 -0.082 0.000 0.650 251 V HN 0.581 nan 8.190 nan 0.000 0.450 252 G N -0.776 108.079 108.800 0.093 0.000 2.408 252 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.217 252 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.217 252 G C 1.603 176.614 174.900 0.186 0.000 1.150 252 G CA 0.827 45.986 45.100 0.097 0.000 0.776 252 G HN 0.600 nan 8.290 nan 0.000 0.542 253 G N 0.051 108.941 108.800 0.151 0.000 2.440 253 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 253 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 253 G C 1.596 176.585 174.900 0.148 0.000 1.154 253 G CA 0.923 46.090 45.100 0.112 0.000 0.767 253 G HN 0.449 nan 8.290 nan 0.000 0.552 254 Y N 0.029 120.414 120.300 0.142 0.000 2.293 254 Y HA 0.104 4.654 4.550 -0.000 0.000 0.291 254 Y C 2.649 178.763 175.900 0.357 0.000 1.137 254 Y CA 0.589 58.807 58.100 0.197 0.000 1.202 254 Y CB -0.204 38.286 38.460 0.050 0.000 0.990 254 Y HN 0.088 nan 8.280 nan 0.000 0.537 255 L N -1.221 120.297 121.223 0.492 0.000 2.056 255 L HA -0.254 4.086 4.340 -0.000 0.000 0.207 255 L C 2.346 179.456 176.870 0.400 0.000 1.078 255 L CA 1.492 56.614 54.840 0.470 0.000 0.749 255 L CB -0.484 41.815 42.059 0.400 0.000 0.901 255 L HN 0.312 nan 8.230 nan 0.000 0.433 256 Y N 0.783 121.282 120.300 0.331 0.000 2.053 256 Y HA -0.322 4.228 4.550 -0.000 0.000 0.277 256 Y C 2.335 178.250 175.900 0.026 0.000 1.159 256 Y CA 2.008 60.248 58.100 0.233 0.000 1.125 256 Y CB -0.455 38.145 38.460 0.234 0.000 0.969 256 Y HN 0.061 nan 8.280 nan 0.000 0.492 257 L N -0.326 120.883 121.223 -0.024 0.000 2.056 257 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 257 L C 2.820 179.597 176.870 -0.155 0.000 1.078 257 L CA 1.101 55.842 54.840 -0.166 0.000 0.749 257 L CB -1.088 40.953 42.059 -0.030 0.000 0.901 257 L HN 0.344 nan 8.230 nan 0.000 0.433 258 A N -0.073 122.715 122.820 -0.054 0.000 1.933 258 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 258 A C 1.693 179.152 177.584 -0.209 0.000 1.175 258 A CA 1.572 53.519 52.037 -0.150 0.000 0.628 258 A CB -0.540 18.257 19.000 -0.338 0.000 0.814 258 A HN 0.525 nan 8.150 nan 0.000 0.444 259 S N -1.379 114.198 115.700 -0.205 0.000 2.719 259 S HA 0.297 4.767 4.470 -0.000 0.000 0.285 259 S C 0.501 174.931 174.600 -0.283 0.000 1.137 259 S CA -0.292 57.776 58.200 -0.221 0.000 1.012 259 S CB 0.309 63.405 63.200 -0.174 0.000 1.134 259 S HN 0.223 nan 8.310 nan 0.000 0.544 260 N N 0.414 118.961 118.700 -0.254 0.000 2.609 260 N HA 0.133 4.873 4.740 -0.000 0.000 0.190 260 N C 1.373 176.682 175.510 -0.335 0.000 1.157 260 N CA 0.731 53.635 53.050 -0.244 0.000 0.918 260 N CB -0.676 37.711 38.487 -0.167 0.000 0.978 260 N HN 0.708 nan 8.380 nan 0.000 0.448 261 A N -0.258 122.236 122.820 -0.545 0.000 2.119 261 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 261 A C 1.360 178.623 177.584 -0.534 0.000 1.153 261 A CA 1.062 52.675 52.037 -0.706 0.000 0.692 261 A CB -0.050 18.050 19.000 -1.500 0.000 0.799 261 A HN 0.271 nan 8.150 nan 0.000 0.458 262 S N -1.286 114.050 115.700 -0.607 0.000 2.668 262 S HA 0.149 4.619 4.470 -0.000 0.000 0.244 262 S C 0.859 175.284 174.600 -0.292 0.000 1.140 262 S CA 0.416 58.247 58.200 -0.615 0.000 1.134 262 S CB -0.592 61.894 63.200 -1.190 0.000 0.954 262 S HN 0.486 nan 8.310 nan 0.000 0.490 263 T N -1.888 112.566 114.554 -0.166 0.000 2.995 263 T HA 0.075 4.425 4.350 -0.000 0.000 0.269 263 T C 0.853 175.582 174.700 0.049 0.000 1.091 263 T CA 0.516 62.569 62.100 -0.077 0.000 1.128 263 T CB -0.667 68.165 68.868 -0.059 0.000 0.891 263 T HN 0.527 nan 8.240 nan 0.000 0.492 264 F N 2.551 122.437 119.950 -0.107 0.000 2.660 264 F HA 0.338 4.865 4.527 -0.000 0.000 0.302 264 F C 0.617 176.382 175.800 -0.058 0.000 1.103 264 F CA -0.649 57.310 58.000 -0.069 0.000 1.340 264 F CB 0.446 39.420 39.000 -0.044 0.000 1.048 264 F HN 0.136 nan 8.300 nan 0.000 0.551 265 T N -0.394 114.079 114.554 -0.134 0.000 2.770 265 T HA 0.497 4.847 4.350 -0.000 0.000 0.283 265 T C -0.548 174.046 174.700 -0.177 0.000 0.988 265 T CA -0.212 61.779 62.100 -0.182 0.000 0.957 265 T CB 1.540 70.376 68.868 -0.054 0.000 0.930 265 T HN 0.066 nan 8.240 nan 0.000 0.443 266 T N 2.227 116.662 114.554 -0.199 0.000 2.889 266 T HA 0.579 4.929 4.350 -0.000 0.000 0.315 266 T C 0.778 175.382 174.700 -0.160 0.000 1.291 266 T CA 0.594 62.595 62.100 -0.165 0.000 1.028 266 T CB 0.784 69.553 68.868 -0.165 0.000 1.235 266 T HN 1.798 nan 8.240 nan 0.000 0.491 267 G N 2.159 110.873 108.800 -0.143 0.000 2.179 267 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.257 267 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.257 267 G C 0.183 175.012 174.900 -0.118 0.000 1.010 267 G CA 0.911 45.927 45.100 -0.140 0.000 0.736 267 G HN 1.517 nan 8.290 nan 0.000 0.513 268 S N -1.139 114.500 115.700 -0.101 0.000 2.664 268 S HA 0.680 5.150 4.470 -0.000 0.000 0.304 268 S C -0.819 173.740 174.600 -0.068 0.000 1.099 268 S CA -0.118 58.036 58.200 -0.077 0.000 1.003 268 S CB 2.760 65.925 63.200 -0.059 0.000 1.092 268 S HN 0.327 nan 8.310 nan 0.000 0.525 269 D N 0.991 121.356 120.400 -0.059 0.000 2.425 269 D HA 0.447 5.087 4.640 -0.000 0.000 0.240 269 D C -1.130 175.138 176.300 -0.054 0.000 1.080 269 D CA -0.519 53.445 54.000 -0.060 0.000 0.836 269 D CB 1.579 42.344 40.800 -0.058 0.000 1.125 269 D HN 0.383 nan 8.370 nan 0.000 0.525 270 V N 4.661 124.537 119.914 -0.064 0.000 2.348 270 V HA 0.273 4.393 4.120 -0.000 0.000 0.270 270 V C 0.140 176.190 176.094 -0.074 0.000 1.037 270 V CA -0.772 61.490 62.300 -0.063 0.000 0.872 270 V CB 1.331 33.119 31.823 -0.059 0.000 1.002 270 V HN 0.400 nan 8.190 nan 0.000 0.464 271 V N 7.188 127.068 119.914 -0.057 0.000 2.383 271 V HA 0.418 4.538 4.120 -0.000 0.000 0.275 271 V C 0.165 176.234 176.094 -0.041 0.000 1.036 271 V CA -0.150 62.121 62.300 -0.049 0.000 0.889 271 V CB 1.330 33.134 31.823 -0.032 0.000 0.985 271 V HN 0.725 nan 8.190 nan 0.000 0.459 272 I N 5.049 125.593 120.570 -0.042 0.000 2.778 272 I HA 0.312 4.482 4.170 -0.000 0.000 0.285 272 I C 0.035 176.140 176.117 -0.020 0.000 1.236 272 I CA -0.114 61.171 61.300 -0.025 0.000 1.089 272 I CB 0.726 38.715 38.000 -0.018 0.000 1.601 272 I HN 0.717 nan 8.210 nan 0.000 0.573 273 D N 1.637 122.036 120.400 -0.001 0.000 2.503 273 D HA 0.133 4.773 4.640 -0.000 0.000 0.218 273 D C 1.276 177.629 176.300 0.089 0.000 1.183 273 D CA 0.017 54.023 54.000 0.011 0.000 0.827 273 D CB 0.667 41.473 40.800 0.011 0.000 1.034 273 D HN 0.441 nan 8.370 nan 0.000 0.510 274 G N 0.169 109.014 108.800 0.076 0.000 2.179 274 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.257 274 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.257 274 G C 1.213 176.180 174.900 0.111 0.000 1.010 274 G CA 0.582 45.740 45.100 0.096 0.000 0.736 274 G HN 1.429 nan 8.290 nan 0.000 0.513 275 G N -1.932 106.928 108.800 0.099 0.000 2.175 275 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 275 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 275 G C 0.925 175.889 174.900 0.108 0.000 0.982 275 G CA 1.332 46.481 45.100 0.082 0.000 0.641 275 G HN 1.621 nan 8.290 nan 0.000 0.527 276 Y N 2.664 122.990 120.300 0.044 0.000 2.128 276 Y HA -0.045 4.505 4.550 -0.000 0.000 0.284 276 Y C 2.388 178.313 175.900 0.041 0.000 1.154 276 Y CA 2.853 60.992 58.100 0.065 0.000 1.149 276 Y CB -0.528 37.988 38.460 0.094 0.000 0.976 276 Y HN 0.583 nan 8.280 nan 0.000 0.505 277 T N 0.000 114.646 114.554 0.153 0.000 3.816 277 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 277 T CA 0.000 62.137 62.100 0.062 0.000 1.349 277 T CB 0.000 68.921 68.868 0.089 0.000 0.612 277 T HN 0.000 nan 8.240 nan 0.000 0.658