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 1m32_1_B DATA FIRST_RESID 4 DATA SEQUENCE NYLLLTPGPL TTSRTVKEAX LFDSCTWDDD YNIGVVEQIR QQLTALATAS DATA SEQUENCE EGYTSVLLQG SGSYAVEAVL GSALGPQDKV LIVSNGAYGA RXVEXAGLXG DATA SEQUENCE IAHHAYDCGE VARPDVQAID AILNADPTIS HIAXVHSETT TGXLNPIDEV DATA SEQUENCE GALAHRYGKT YIVDAXSSFG GIPXDIAALH IDYLISSANK CIQGVPGFAF DATA SEQUENCE VIAREQKLAA CKGHSRSLSL DLYAQWRCXE DNHGKWRFTS PTHTVLAFAQ DATA SEQUENCE ALKELAKEGG VAARHQRYQQ NQRSLVAGXR ALGFNTLLDD ELHSPIITAF DATA SEQUENCE YSPEDPQYRF SEFYRRLKEQ GFVIYPGKVS QSDCFRIGNI GEVYAADITA DATA SEQUENCE LLTAIRTAXY WT 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.312 175.510 -0.331 0.000 1.280 4 N CA 0.000 52.828 53.050 -0.371 0.000 0.885 4 N CB 0.000 38.339 38.487 -0.246 0.000 1.341 5 Y N 0.547 120.761 120.300 -0.143 0.000 2.391 5 Y HA 0.509 5.055 4.550 -0.006 0.000 0.341 5 Y C -0.289 175.513 175.900 -0.163 0.000 0.965 5 Y CA -1.268 56.728 58.100 -0.173 0.000 1.067 5 Y CB 2.442 40.839 38.460 -0.106 0.000 1.199 5 Y HN 0.204 nan 8.280 nan 0.000 0.450 6 L N 5.002 126.187 121.223 -0.063 0.000 2.296 6 L HA 0.490 4.826 4.340 -0.007 0.000 0.286 6 L C -1.221 175.655 176.870 0.011 0.000 1.023 6 L CA -0.505 54.305 54.840 -0.051 0.000 0.812 6 L CB 0.962 42.944 42.059 -0.127 0.000 1.223 6 L HN 0.571 nan 8.230 nan 0.000 0.421 7 L N 6.640 127.887 121.223 0.039 0.000 2.282 7 L HA 0.254 4.590 4.340 -0.007 0.000 0.287 7 L C -0.341 176.553 176.870 0.039 0.000 1.075 7 L CA -0.449 54.417 54.840 0.044 0.000 0.839 7 L CB 0.544 42.627 42.059 0.041 0.000 1.219 7 L HN 0.460 nan 8.230 nan 0.000 0.434 8 L N 3.926 125.190 121.223 0.068 0.000 2.648 8 L HA 0.219 4.555 4.340 -0.007 0.000 0.238 8 L C 0.824 177.715 176.870 0.034 0.000 1.316 8 L CA 0.263 55.138 54.840 0.059 0.000 1.241 8 L CB -0.958 41.165 42.059 0.107 0.000 1.499 8 L HN 0.602 nan 8.230 nan 0.000 0.411 9 T N -3.031 111.485 114.554 -0.062 0.000 2.905 9 T HA 0.575 4.921 4.350 -0.007 0.000 0.283 9 T C -1.883 172.644 174.700 -0.289 0.000 1.031 9 T CA -1.482 60.463 62.100 -0.258 0.000 1.002 9 T CB 2.284 70.923 68.868 -0.382 0.000 1.200 9 T HN 0.055 nan 8.240 nan 0.000 0.560 10 P HA 0.283 nan 4.420 nan 0.000 0.241 10 P C 0.700 177.865 177.300 -0.224 0.000 1.191 10 P CA 0.548 63.481 63.100 -0.279 0.000 0.771 10 P CB -0.276 31.267 31.700 -0.261 0.000 0.929 11 G N 0.568 109.230 108.800 -0.231 0.000 2.627 11 G HA2 0.012 3.968 3.960 -0.007 0.000 0.680 11 G HA3 0.012 3.968 3.960 -0.007 0.000 0.680 11 G C -3.299 171.537 174.900 -0.107 0.000 1.341 11 G CA -1.077 43.944 45.100 -0.132 0.000 0.835 11 G HN -0.140 nan 8.290 nan 0.000 0.643 12 P HA 0.464 nan 4.420 nan 0.000 0.266 12 P C 0.164 177.452 177.300 -0.020 0.000 1.193 12 P CA 0.017 63.109 63.100 -0.014 0.000 0.770 12 P CB 0.509 32.221 31.700 0.020 0.000 0.836 13 L N -0.781 120.442 121.223 -0.001 0.000 2.161 13 L HA 0.689 5.025 4.340 -0.007 0.000 0.248 13 L C -0.243 176.647 176.870 0.034 0.000 1.088 13 L CA -0.646 54.195 54.840 0.002 0.000 0.987 13 L CB -0.468 41.577 42.059 -0.022 0.000 1.563 13 L HN -0.007 nan 8.230 nan 0.000 0.472 14 T N 1.164 115.742 114.554 0.039 0.000 2.737 14 T HA 0.494 4.840 4.350 -0.007 0.000 0.296 14 T C 0.161 174.903 174.700 0.070 0.000 0.922 14 T CA -0.007 62.127 62.100 0.056 0.000 1.079 14 T CB -0.221 68.682 68.868 0.059 0.000 0.892 14 T HN 0.900 nan 8.240 nan 0.000 0.514 15 T N 0.506 115.104 114.554 0.072 0.000 2.936 15 T HA 0.620 4.966 4.350 -0.007 0.000 0.282 15 T C 0.642 175.391 174.700 0.082 0.000 1.003 15 T CA -1.055 61.094 62.100 0.083 0.000 1.005 15 T CB 1.086 70.006 68.868 0.086 0.000 1.097 15 T HN 0.507 nan 8.240 nan 0.000 0.532 16 S N 0.284 116.035 115.700 0.085 0.000 2.600 16 S HA 0.230 4.696 4.470 -0.007 0.000 0.265 16 S C 1.227 175.864 174.600 0.061 0.000 1.325 16 S CA -0.669 57.577 58.200 0.075 0.000 1.002 16 S CB 0.881 64.126 63.200 0.074 0.000 0.921 16 S HN 0.862 nan 8.310 nan 0.000 0.554 17 R N 0.935 121.463 120.500 0.047 0.000 2.096 17 R HA -0.072 4.263 4.340 -0.007 0.000 0.235 17 R C 2.275 178.605 176.300 0.050 0.000 1.127 17 R CA 2.408 58.532 56.100 0.040 0.000 0.968 17 R CB -1.647 28.668 30.300 0.024 0.000 0.861 17 R HN 0.943 nan 8.270 nan 0.000 0.440 18 T N -2.371 112.214 114.554 0.053 0.000 2.821 18 T HA -0.055 4.291 4.350 -0.007 0.000 0.267 18 T C 1.943 176.692 174.700 0.081 0.000 1.046 18 T CA 1.189 63.327 62.100 0.063 0.000 1.139 18 T CB -0.633 68.266 68.868 0.052 0.000 0.871 18 T HN 0.007 nan 8.240 nan 0.000 0.454 19 V N 1.673 121.635 119.914 0.080 0.000 2.407 19 V HA -0.128 3.988 4.120 -0.007 0.000 0.248 19 V C 2.749 178.913 176.094 0.116 0.000 1.055 19 V CA 1.666 64.025 62.300 0.098 0.000 1.049 19 V CB -0.493 31.387 31.823 0.095 0.000 0.662 19 V HN 0.521 nan 8.190 nan 0.000 0.455 20 K N -0.291 120.167 120.400 0.097 0.000 2.062 20 K HA -0.115 4.200 4.320 -0.007 0.000 0.205 20 K C 2.030 178.687 176.600 0.094 0.000 1.051 20 K CA 1.291 57.634 56.287 0.093 0.000 0.941 20 K CB -0.147 32.393 32.500 0.067 0.000 0.719 20 K HN 0.533 nan 8.250 nan 0.000 0.440 21 E N 0.940 121.191 120.200 0.085 0.000 2.333 21 E HA -0.075 4.271 4.350 -0.007 0.000 0.198 21 E C 0.685 177.381 176.600 0.160 0.000 1.007 21 E CA 0.107 56.555 56.400 0.080 0.000 0.845 21 E CB 0.031 29.772 29.700 0.069 0.000 0.766 21 E HN 0.251 nan 8.360 nan 0.000 0.507 25 F N -0.890 119.133 119.950 0.121 0.000 2.608 25 F HA 0.484 5.007 4.527 -0.007 0.000 0.309 25 F C -0.159 175.625 175.800 -0.028 0.000 1.103 25 F CA -0.822 57.207 58.000 0.048 0.000 0.954 25 F CB 1.829 40.838 39.000 0.015 0.000 1.267 25 F HN -0.112 nan 8.300 nan 0.000 0.444 26 D N 1.482 121.969 120.400 0.145 0.000 2.175 26 D HA 0.538 5.174 4.640 -0.007 0.000 0.248 26 D C -0.749 175.501 176.300 -0.084 0.000 1.047 26 D CA -0.104 53.889 54.000 -0.013 0.000 0.883 26 D CB 2.043 42.887 40.800 0.073 0.000 1.180 26 D HN 0.350 nan 8.370 nan 0.000 0.438 27 S N 0.465 116.018 115.700 -0.244 0.000 2.566 27 S HA 0.348 4.814 4.470 -0.007 0.000 0.298 27 S C -0.592 173.866 174.600 -0.238 0.000 1.083 27 S CA -0.746 57.303 58.200 -0.252 0.000 0.978 27 S CB 2.023 64.931 63.200 -0.486 0.000 1.073 27 S HN 0.580 nan 8.310 nan 0.000 0.491 28 C N 3.251 122.479 119.300 -0.120 0.000 2.265 28 C HA 0.452 4.908 4.460 -0.007 0.000 0.332 28 C C 2.055 177.030 174.990 -0.025 0.000 1.248 28 C CA -0.210 58.790 59.018 -0.030 0.000 1.727 28 C CB -0.898 26.893 27.740 0.084 0.000 2.348 28 C HN 1.075 nan 8.230 nan 0.000 0.519 29 T N 1.090 115.614 114.554 -0.049 0.000 3.025 29 T HA -0.181 4.165 4.350 -0.007 0.000 0.270 29 T C 1.137 175.993 174.700 0.260 0.000 1.126 29 T CA 1.108 63.237 62.100 0.048 0.000 1.105 29 T CB -0.230 68.653 68.868 0.026 0.000 0.884 29 T HN 0.926 nan 8.240 nan 0.000 0.522 30 W N 1.550 122.892 121.300 0.069 0.000 3.177 30 W HA 0.400 5.055 4.660 -0.007 0.000 0.309 30 W C -0.007 176.562 176.519 0.082 0.000 1.224 30 W CA -0.836 56.558 57.345 0.081 0.000 1.718 30 W CB 0.413 29.904 29.460 0.052 0.000 1.078 30 W HN 0.050 nan 8.180 nan 0.000 0.618 31 D N 0.576 121.047 120.400 0.118 0.000 2.210 31 D HA -0.018 4.618 4.640 -0.007 0.000 0.249 31 D C 0.680 176.949 176.300 -0.050 0.000 1.062 31 D CA 0.114 54.109 54.000 -0.009 0.000 0.891 31 D CB 1.594 42.458 40.800 0.106 0.000 1.186 31 D HN -0.100 nan 8.370 nan 0.000 0.432 32 D N 1.991 122.308 120.400 -0.138 0.000 2.218 32 D HA -0.152 4.484 4.640 -0.007 0.000 0.204 32 D C 1.032 177.300 176.300 -0.053 0.000 0.976 32 D CA 0.812 54.739 54.000 -0.123 0.000 0.853 32 D CB 0.206 40.903 40.800 -0.172 0.000 0.939 32 D HN 0.477 nan 8.370 nan 0.000 0.481 33 D N -0.464 119.929 120.400 -0.012 0.000 2.158 33 D HA -0.197 4.439 4.640 -0.007 0.000 0.197 33 D C 1.775 178.110 176.300 0.059 0.000 0.995 33 D CA 0.857 54.864 54.000 0.011 0.000 0.846 33 D CB -0.230 40.586 40.800 0.026 0.000 0.941 33 D HN 0.350 nan 8.370 nan 0.000 0.456 34 Y N 1.336 121.611 120.300 -0.041 0.000 2.205 34 Y HA 0.009 4.555 4.550 -0.007 0.000 0.292 34 Y C 1.914 177.817 175.900 0.004 0.000 1.119 34 Y CA 1.030 59.116 58.100 -0.023 0.000 1.117 34 Y CB -0.352 38.095 38.460 -0.021 0.000 1.037 34 Y HN -0.166 nan 8.280 nan 0.000 0.510 35 N N 0.694 119.336 118.700 -0.095 0.000 2.069 35 N HA -0.188 4.548 4.740 -0.007 0.000 0.191 35 N C 1.944 177.366 175.510 -0.146 0.000 1.031 35 N CA 2.324 55.276 53.050 -0.164 0.000 0.852 35 N CB -0.270 38.201 38.487 -0.027 0.000 1.018 35 N HN 0.443 nan 8.380 nan 0.000 0.423 36 I N 0.030 120.534 120.570 -0.109 0.000 2.628 36 I HA 0.010 4.176 4.170 -0.007 0.000 0.255 36 I C 2.396 178.456 176.117 -0.094 0.000 1.119 36 I CA 0.596 61.836 61.300 -0.100 0.000 1.448 36 I CB -0.449 37.472 38.000 -0.132 0.000 1.133 36 I HN 0.078 nan 8.210 nan 0.000 0.438 37 G N 0.447 109.196 108.800 -0.085 0.000 2.443 37 G HA2 -0.089 3.867 3.960 -0.007 0.000 0.219 37 G HA3 -0.089 3.867 3.960 -0.007 0.000 0.219 37 G C 1.462 176.320 174.900 -0.069 0.000 1.131 37 G CA 1.039 46.099 45.100 -0.067 0.000 0.775 37 G HN 0.252 nan 8.290 nan 0.000 0.547 38 V N -0.753 119.098 119.914 -0.106 0.000 2.950 38 V HA 0.054 4.170 4.120 -0.007 0.000 0.231 38 V C 2.650 178.668 176.094 -0.128 0.000 1.205 38 V CA 0.488 62.727 62.300 -0.102 0.000 1.239 38 V CB 0.028 31.800 31.823 -0.086 0.000 1.050 38 V HN 0.111 nan 8.190 nan 0.000 0.498 39 V N 0.549 120.310 119.914 -0.254 0.000 2.231 39 V HA -0.242 3.874 4.120 -0.007 0.000 0.248 39 V C 2.644 178.671 176.094 -0.113 0.000 1.054 39 V CA 2.265 64.454 62.300 -0.185 0.000 1.015 39 V CB -0.695 30.988 31.823 -0.233 0.000 0.638 39 V HN 0.534 nan 8.190 nan 0.000 0.444 40 E N -0.283 119.852 120.200 -0.108 0.000 2.085 40 E HA -0.226 4.120 4.350 -0.007 0.000 0.194 40 E C 2.354 178.927 176.600 -0.045 0.000 0.994 40 E CA 1.133 57.491 56.400 -0.069 0.000 0.801 40 E CB -0.359 29.310 29.700 -0.052 0.000 0.743 40 E HN 0.584 nan 8.360 nan 0.000 0.453 41 Q N 0.363 120.136 119.800 -0.045 0.000 2.061 41 Q HA -0.119 4.217 4.340 -0.007 0.000 0.204 41 Q C 2.498 178.492 176.000 -0.009 0.000 0.984 41 Q CA 0.989 56.775 55.803 -0.028 0.000 0.846 41 Q CB -0.457 28.262 28.738 -0.031 0.000 0.902 41 Q HN 0.394 nan 8.270 nan 0.000 0.421 42 I N 0.374 120.952 120.570 0.013 0.000 2.127 42 I HA -0.314 3.851 4.170 -0.007 0.000 0.241 42 I C 2.550 178.692 176.117 0.040 0.000 1.075 42 I CA 1.232 62.576 61.300 0.073 0.000 1.334 42 I CB -0.293 37.812 38.000 0.176 0.000 1.040 42 I HN 0.190 nan 8.210 nan 0.000 0.405 43 R N 0.504 121.002 120.500 -0.003 0.000 2.096 43 R HA -0.234 4.101 4.340 -0.007 0.000 0.240 43 R C 2.328 178.628 176.300 0.000 0.000 1.139 43 R CA 1.667 57.756 56.100 -0.018 0.000 0.952 43 R CB -0.491 29.787 30.300 -0.038 0.000 0.854 43 R HN 0.514 nan 8.270 nan 0.000 0.436 44 Q N 0.464 120.264 119.800 -0.001 0.000 2.084 44 Q HA -0.213 4.123 4.340 -0.007 0.000 0.202 44 Q C 2.232 178.235 176.000 0.006 0.000 0.978 44 Q CA 1.520 57.326 55.803 0.004 0.000 0.844 44 Q CB -0.059 28.676 28.738 -0.004 0.000 0.898 44 Q HN 0.473 nan 8.270 nan 0.000 0.426 45 Q N -0.156 119.645 119.800 0.001 0.000 2.079 45 Q HA -0.127 4.209 4.340 -0.007 0.000 0.200 45 Q C 2.118 178.129 176.000 0.019 0.000 0.974 45 Q CA 0.723 56.524 55.803 -0.004 0.000 0.840 45 Q CB 0.044 28.767 28.738 -0.025 0.000 0.898 45 Q HN 0.295 nan 8.270 nan 0.000 0.430 46 L N 0.272 121.513 121.223 0.030 0.000 2.046 46 L HA -0.165 4.171 4.340 -0.007 0.000 0.208 46 L C 2.268 179.203 176.870 0.108 0.000 1.077 46 L CA 1.843 56.726 54.840 0.072 0.000 0.747 46 L CB -1.528 40.484 42.059 -0.078 0.000 0.896 46 L HN 0.295 nan 8.230 nan 0.000 0.432 47 T N 0.197 114.781 114.554 0.049 0.000 2.708 47 T HA -0.142 4.204 4.350 -0.007 0.000 0.266 47 T C 1.958 176.675 174.700 0.028 0.000 1.037 47 T CA 1.384 63.508 62.100 0.040 0.000 1.146 47 T CB -0.196 68.700 68.868 0.048 0.000 0.865 47 T HN 0.425 nan 8.240 nan 0.000 0.435 48 A N 0.969 123.804 122.820 0.026 0.000 1.972 48 A HA 0.072 4.388 4.320 -0.007 0.000 0.219 48 A C 2.292 179.885 177.584 0.015 0.000 1.169 48 A CA 1.018 53.060 52.037 0.009 0.000 0.635 48 A CB -0.773 18.227 19.000 -0.000 0.000 0.810 48 A HN 0.469 nan 8.150 nan 0.000 0.446 49 L N -1.119 120.136 121.223 0.053 0.000 2.141 49 L HA -0.153 4.183 4.340 -0.007 0.000 0.209 49 L C 2.959 179.914 176.870 0.143 0.000 1.094 49 L CA 0.988 55.859 54.840 0.053 0.000 0.763 49 L CB -0.334 41.744 42.059 0.032 0.000 0.908 49 L HN 0.460 nan 8.230 nan 0.000 0.437 50 A N -1.957 121.003 122.820 0.233 0.000 2.021 50 A HA 0.022 4.338 4.320 -0.007 0.000 0.216 50 A C 1.145 178.705 177.584 -0.040 0.000 1.163 50 A CA 1.351 53.511 52.037 0.204 0.000 0.676 50 A CB 0.062 19.086 19.000 0.041 0.000 0.818 50 A HN 0.365 nan 8.150 nan 0.000 0.453 51 T N -3.923 110.572 114.554 -0.097 0.000 2.827 51 T HA 0.478 4.824 4.350 -0.007 0.000 0.328 51 T C -0.295 174.349 174.700 -0.093 0.000 1.598 51 T CA 0.196 62.202 62.100 -0.157 0.000 1.043 51 T CB 1.214 69.865 68.868 -0.361 0.000 1.447 51 T HN 0.596 nan 8.240 nan 0.000 0.491 52 A N 1.728 124.504 122.820 -0.074 0.000 2.308 52 A HA 0.538 4.854 4.320 -0.007 0.000 0.217 52 A C 1.000 178.571 177.584 -0.022 0.000 1.216 52 A CA 0.560 52.573 52.037 -0.039 0.000 0.864 52 A CB -0.408 18.571 19.000 -0.034 0.000 0.902 52 A HN 1.104 nan 8.150 nan 0.000 0.499 53 S N -0.377 115.308 115.700 -0.024 0.000 2.722 53 S HA 0.587 5.053 4.470 -0.007 0.000 0.292 53 S C -0.231 174.419 174.600 0.083 0.000 1.135 53 S CA -0.782 57.434 58.200 0.028 0.000 1.003 53 S CB 1.092 64.320 63.200 0.047 0.000 1.067 53 S HN 0.289 nan 8.310 nan 0.000 0.546 54 E N -0.316 119.941 120.200 0.094 0.000 2.359 54 E HA 0.492 4.838 4.350 -0.007 0.000 0.255 54 E C 1.044 177.732 176.600 0.146 0.000 1.191 54 E CA 0.079 56.539 56.400 0.101 0.000 0.952 54 E CB 0.345 30.078 29.700 0.056 0.000 1.152 54 E HN 1.233 nan 8.360 nan 0.000 0.496 55 G N -0.282 108.564 108.800 0.077 0.000 2.175 55 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.244 55 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.244 55 G C -0.376 174.414 174.900 -0.183 0.000 0.982 55 G CA 0.257 45.333 45.100 -0.041 0.000 0.641 55 G HN 0.317 nan 8.290 nan 0.000 0.527 56 Y N -0.130 120.142 120.300 -0.048 0.000 2.528 56 Y HA 0.777 5.323 4.550 -0.007 0.000 0.335 56 Y C 0.624 176.492 175.900 -0.053 0.000 1.093 56 Y CA 0.020 58.072 58.100 -0.080 0.000 1.134 56 Y CB 2.451 40.865 38.460 -0.077 0.000 1.253 56 Y HN 0.168 nan 8.280 nan 0.000 0.478 57 T N 0.416 115.002 114.554 0.053 0.000 2.868 57 T HA 0.607 4.953 4.350 -0.007 0.000 0.306 57 T C -1.313 173.396 174.700 0.015 0.000 1.224 57 T CA -0.622 61.512 62.100 0.057 0.000 1.012 57 T CB 0.919 69.854 68.868 0.110 0.000 1.221 57 T HN 0.530 nan 8.240 nan 0.000 0.499 58 S N 1.222 116.959 115.700 0.062 0.000 2.501 58 S HA 0.768 5.234 4.470 -0.007 0.000 0.301 58 S C -1.003 173.634 174.600 0.062 0.000 1.096 58 S CA -0.663 57.561 58.200 0.040 0.000 1.063 58 S CB 1.642 64.849 63.200 0.012 0.000 1.042 58 S HN 0.697 nan 8.310 nan 0.000 0.494 59 V N 5.026 124.970 119.914 0.051 0.000 2.577 59 V HA 0.570 4.685 4.120 -0.007 0.000 0.303 59 V C -1.413 174.693 176.094 0.020 0.000 1.042 59 V CA -0.756 61.562 62.300 0.029 0.000 0.872 59 V CB 1.218 33.072 31.823 0.052 0.000 0.998 59 V HN 0.812 nan 8.190 nan 0.000 0.423 60 L N 6.637 127.756 121.223 -0.173 0.000 2.322 60 L HA 0.674 5.009 4.340 -0.007 0.000 0.279 60 L C -0.820 175.962 176.870 -0.147 0.000 1.036 60 L CA -0.744 54.012 54.840 -0.141 0.000 0.807 60 L CB 1.689 43.422 42.059 -0.542 0.000 1.226 60 L HN 0.535 nan 8.230 nan 0.000 0.433 61 L N 2.145 123.514 121.223 0.243 0.000 2.436 61 L HA 0.412 4.748 4.340 -0.007 0.000 0.268 61 L C -0.621 176.554 176.870 0.508 0.000 0.974 61 L CA -0.217 54.820 54.840 0.329 0.000 0.826 61 L CB 2.081 44.279 42.059 0.231 0.000 1.291 61 L HN 0.498 nan 8.230 nan 0.000 0.406 62 Q N 2.738 122.859 119.800 0.535 0.000 2.392 62 Q HA 0.671 5.007 4.340 -0.007 0.000 0.262 62 Q C 0.462 176.541 176.000 0.132 0.000 1.003 62 Q CA 0.951 56.973 55.803 0.364 0.000 0.888 62 Q CB 0.887 29.799 28.738 0.289 0.000 1.260 62 Q HN 1.031 nan 8.270 nan 0.000 0.435 63 G N 0.199 108.952 108.800 -0.079 0.000 2.373 63 G HA2 0.001 3.957 3.960 -0.007 0.000 0.634 63 G HA3 0.001 3.957 3.960 -0.007 0.000 0.634 63 G C -0.606 174.002 174.900 -0.486 0.000 1.267 63 G CA -0.490 44.234 45.100 -0.627 0.000 1.008 63 G HN 0.987 nan 8.290 nan 0.000 0.497 64 S N -0.702 114.582 115.700 -0.694 0.000 2.686 64 S HA 0.619 5.085 4.470 -0.007 0.000 0.270 64 S C 1.878 176.428 174.600 -0.084 0.000 1.194 64 S CA 0.725 58.783 58.200 -0.235 0.000 0.990 64 S CB 1.184 64.337 63.200 -0.079 0.000 1.029 64 S HN 2.311 nan 8.310 nan 0.000 0.560 65 G N 0.508 109.269 108.800 -0.066 0.000 2.432 65 G HA2 -0.137 3.819 3.960 -0.007 0.000 0.219 65 G HA3 -0.137 3.819 3.960 -0.007 0.000 0.219 65 G C 1.388 176.308 174.900 0.034 0.000 1.135 65 G CA 0.838 45.897 45.100 -0.070 0.000 0.767 65 G HN 0.693 nan 8.290 nan 0.000 0.550 66 S N -0.030 115.742 115.700 0.120 0.000 2.419 66 S HA -0.095 4.371 4.470 -0.007 0.000 0.233 66 S C 2.025 176.745 174.600 0.201 0.000 1.016 66 S CA 0.873 59.167 58.200 0.156 0.000 0.974 66 S CB -0.350 62.958 63.200 0.180 0.000 0.786 66 S HN 0.472 nan 8.310 nan 0.000 0.492 67 Y N 1.690 122.001 120.300 0.018 0.000 2.181 67 Y HA -0.063 4.482 4.550 -0.007 0.000 0.288 67 Y C 2.624 178.540 175.900 0.027 0.000 1.146 67 Y CA 0.291 58.413 58.100 0.036 0.000 1.164 67 Y CB -1.078 37.421 38.460 0.065 0.000 0.982 67 Y HN 0.266 nan 8.280 nan 0.000 0.515 68 A N -0.530 122.399 122.820 0.181 0.000 1.898 68 A HA -0.122 4.194 4.320 -0.007 0.000 0.216 68 A C 2.441 180.046 177.584 0.035 0.000 1.181 68 A CA 1.825 53.913 52.037 0.084 0.000 0.620 68 A CB -1.176 17.832 19.000 0.012 0.000 0.819 68 A HN 0.230 nan 8.150 nan 0.000 0.442 69 V N 0.019 119.947 119.914 0.024 0.000 2.287 69 V HA -0.290 3.826 4.120 -0.007 0.000 0.248 69 V C 2.515 178.602 176.094 -0.012 0.000 1.053 69 V CA 2.386 64.686 62.300 -0.001 0.000 1.027 69 V CB -0.749 31.081 31.823 0.012 0.000 0.646 69 V HN 0.763 nan 8.190 nan 0.000 0.447 70 E N 0.087 120.287 120.200 0.001 0.000 2.077 70 E HA -0.207 4.139 4.350 -0.007 0.000 0.193 70 E C 2.250 178.837 176.600 -0.021 0.000 0.989 70 E CA 1.232 57.616 56.400 -0.026 0.000 0.800 70 E CB -0.237 29.433 29.700 -0.051 0.000 0.746 70 E HN 0.571 nan 8.360 nan 0.000 0.452 71 A N 0.344 123.172 122.820 0.013 0.000 1.933 71 A HA -0.144 4.171 4.320 -0.007 0.000 0.218 71 A C 2.349 179.921 177.584 -0.019 0.000 1.175 71 A CA 1.408 53.460 52.037 0.026 0.000 0.628 71 A CB -0.527 18.517 19.000 0.074 0.000 0.814 71 A HN 0.223 nan 8.150 nan 0.000 0.444 72 V N -0.008 119.871 119.914 -0.058 0.000 2.307 72 V HA -0.223 3.893 4.120 -0.007 0.000 0.245 72 V C 2.537 178.521 176.094 -0.184 0.000 1.045 72 V CA 1.809 64.011 62.300 -0.164 0.000 1.024 72 V CB -0.752 30.967 31.823 -0.173 0.000 0.651 72 V HN 0.569 nan 8.190 nan 0.000 0.449 73 L N 0.526 121.674 121.223 -0.125 0.000 2.083 73 L HA -0.102 4.234 4.340 -0.007 0.000 0.209 73 L C 2.410 179.207 176.870 -0.122 0.000 1.083 73 L CA 1.792 56.555 54.840 -0.129 0.000 0.752 73 L CB -0.868 41.133 42.059 -0.097 0.000 0.899 73 L HN 0.498 nan 8.230 nan 0.000 0.433 74 G N -2.245 106.509 108.800 -0.078 0.000 2.880 74 G HA2 -0.032 3.924 3.960 -0.007 0.000 0.209 74 G HA3 -0.032 3.924 3.960 -0.007 0.000 0.209 74 G C 1.469 176.364 174.900 -0.008 0.000 1.157 74 G CA 0.494 45.565 45.100 -0.048 0.000 0.779 74 G HN 0.316 nan 8.290 nan 0.000 0.539 75 S N -0.058 115.637 115.700 -0.007 0.000 2.564 75 S HA 0.296 4.762 4.470 -0.007 0.000 0.231 75 S C 2.317 176.994 174.600 0.128 0.000 1.067 75 S CA 0.432 58.682 58.200 0.082 0.000 0.908 75 S CB 0.460 63.711 63.200 0.084 0.000 0.809 75 S HN 0.389 nan 8.310 nan 0.000 0.491 76 A N 0.686 123.466 122.820 -0.068 0.000 2.169 76 A HA 0.379 4.695 4.320 -0.007 0.000 0.212 76 A C 0.344 177.938 177.584 0.016 0.000 1.153 76 A CA 0.540 52.524 52.037 -0.088 0.000 0.756 76 A CB -0.163 18.445 19.000 -0.653 0.000 0.813 76 A HN 0.320 nan 8.150 nan 0.000 0.471 77 L N -0.627 120.480 121.223 -0.192 0.000 2.325 77 L HA 0.625 4.961 4.340 -0.007 0.000 0.278 77 L C 0.909 177.407 176.870 -0.621 0.000 1.023 77 L CA 0.105 54.704 54.840 -0.401 0.000 0.811 77 L CB 1.431 43.213 42.059 -0.461 0.000 1.249 77 L HN 0.171 nan 8.230 nan 0.000 0.431 78 G N 1.755 110.242 108.800 -0.521 0.000 2.537 78 G HA2 0.456 4.412 3.960 -0.007 0.000 0.297 78 G HA3 0.456 4.412 3.960 -0.007 0.000 0.297 78 G C -1.785 172.936 174.900 -0.299 0.000 1.310 78 G CA -0.701 44.041 45.100 -0.597 0.000 1.027 78 G HN 0.544 nan 8.290 nan 0.000 0.505 79 P HA -0.106 nan 4.420 nan 0.000 0.215 79 P C 0.849 178.110 177.300 -0.065 0.000 1.153 79 P CA 1.250 64.292 63.100 -0.097 0.000 0.853 79 P CB 0.295 31.965 31.700 -0.050 0.000 0.788 80 Q N -0.329 119.445 119.800 -0.044 0.000 2.320 80 Q HA 0.125 4.461 4.340 -0.007 0.000 0.201 80 Q C 0.085 176.078 176.000 -0.011 0.000 0.910 80 Q CA 0.176 55.968 55.803 -0.019 0.000 0.946 80 Q CB -0.370 28.367 28.738 -0.001 0.000 1.062 80 Q HN 0.310 nan 8.270 nan 0.000 0.503 81 D N 0.964 121.342 120.400 -0.036 0.000 2.344 81 D HA 0.240 4.876 4.640 -0.007 0.000 0.244 81 D C -0.305 175.981 176.300 -0.025 0.000 1.134 81 D CA 0.114 54.105 54.000 -0.015 0.000 0.930 81 D CB 0.795 41.543 40.800 -0.086 0.000 1.175 81 D HN -0.119 nan 8.370 nan 0.000 0.437 82 K N 0.333 120.748 120.400 0.025 0.000 2.535 82 K HA 0.489 4.805 4.320 -0.007 0.000 0.251 82 K C -1.893 174.756 176.600 0.082 0.000 0.942 82 K CA -0.766 55.544 56.287 0.039 0.000 0.798 82 K CB 2.126 34.656 32.500 0.050 0.000 1.267 82 K HN 0.184 nan 8.250 nan 0.000 0.434 83 V N 6.087 126.052 119.914 0.086 0.000 2.513 83 V HA 0.466 4.582 4.120 -0.007 0.000 0.299 83 V C -0.840 175.349 176.094 0.158 0.000 1.035 83 V CA -0.957 61.419 62.300 0.128 0.000 0.889 83 V CB 1.487 33.354 31.823 0.073 0.000 0.988 83 V HN 0.816 nan 8.190 nan 0.000 0.440 84 L N 7.734 129.035 121.223 0.131 0.000 2.260 84 L HA 0.565 4.901 4.340 -0.007 0.000 0.289 84 L C -0.720 176.234 176.870 0.139 0.000 1.057 84 L CA -0.312 54.590 54.840 0.104 0.000 0.811 84 L CB 0.738 42.781 42.059 -0.027 0.000 1.184 84 L HN 0.635 nan 8.230 nan 0.000 0.429 85 I N 6.110 126.788 120.570 0.180 0.000 2.328 85 I HA 0.233 4.399 4.170 -0.007 0.000 0.287 85 I C -0.227 176.000 176.117 0.183 0.000 1.012 85 I CA -0.708 60.688 61.300 0.160 0.000 1.195 85 I CB 1.612 39.688 38.000 0.126 0.000 1.350 85 I HN 0.265 nan 8.210 nan 0.000 0.464 86 V N 4.949 124.976 119.914 0.189 0.000 2.530 86 V HA 0.216 4.332 4.120 -0.007 0.000 0.282 86 V C 0.418 176.568 176.094 0.093 0.000 1.048 86 V CA -0.052 62.376 62.300 0.214 0.000 0.997 86 V CB 1.419 33.419 31.823 0.295 0.000 0.987 86 V HN 0.777 nan 8.190 nan 0.000 0.477 87 S N 4.276 119.973 115.700 -0.004 0.000 2.659 87 S HA 0.492 4.958 4.470 -0.007 0.000 0.312 87 S C -0.090 174.459 174.600 -0.085 0.000 1.114 87 S CA -0.719 57.464 58.200 -0.028 0.000 1.063 87 S CB 0.375 63.561 63.200 -0.024 0.000 0.996 87 S HN 1.003 nan 8.310 nan 0.000 0.478 88 N N 2.907 121.580 118.700 -0.045 0.000 2.628 88 N HA 0.522 5.258 4.740 -0.007 0.000 0.299 88 N C -0.027 175.465 175.510 -0.030 0.000 1.834 88 N CA -0.849 52.168 53.050 -0.054 0.000 0.871 88 N CB 0.948 39.410 38.487 -0.041 0.000 1.377 88 N HN 0.735 nan 8.380 nan 0.000 0.493 89 G N -0.888 107.885 108.800 -0.046 0.000 2.321 89 G HA2 0.386 4.342 3.960 -0.007 0.000 0.298 89 G HA3 0.386 4.342 3.960 -0.007 0.000 0.298 89 G C 0.152 174.971 174.900 -0.136 0.000 1.385 89 G CA -0.296 44.765 45.100 -0.065 0.000 0.856 89 G HN 0.219 nan 8.290 nan 0.000 0.584 90 A N -0.930 121.722 122.820 -0.280 0.000 1.978 90 A HA 0.069 4.385 4.320 -0.007 0.000 0.220 90 A C 1.862 179.130 177.584 -0.526 0.000 1.170 90 A CA 2.415 54.176 52.037 -0.459 0.000 0.636 90 A CB -0.599 18.003 19.000 -0.665 0.000 0.810 90 A HN 0.829 nan 8.150 nan 0.000 0.448 91 Y N -0.448 119.847 120.300 -0.009 0.000 2.475 91 Y HA 0.147 4.693 4.550 -0.007 0.000 0.289 91 Y C 2.582 178.479 175.900 -0.004 0.000 1.121 91 Y CA 0.247 58.344 58.100 -0.005 0.000 1.257 91 Y CB -0.750 37.708 38.460 -0.003 0.000 1.026 91 Y HN 0.293 nan 8.280 nan 0.000 0.555 92 G N -0.479 108.361 108.800 0.067 0.000 2.411 92 G HA2 -0.067 3.889 3.960 -0.007 0.000 0.213 92 G HA3 -0.067 3.889 3.960 -0.007 0.000 0.213 92 G C 1.886 176.789 174.900 0.006 0.000 1.166 92 G CA 0.679 45.809 45.100 0.050 0.000 0.802 92 G HN 0.399 nan 8.290 nan 0.000 0.533 93 A N 0.362 123.159 122.820 -0.039 0.000 1.972 93 A HA 0.126 4.442 4.320 -0.007 0.000 0.219 93 A C 1.792 179.344 177.584 -0.054 0.000 1.169 93 A CA 0.953 52.958 52.037 -0.054 0.000 0.635 93 A CB -0.284 18.665 19.000 -0.085 0.000 0.810 93 A HN 0.385 nan 8.150 nan 0.000 0.446 100 G N 0.820 109.476 108.800 -0.240 0.000 2.433 100 G HA2 0.147 4.102 3.960 -0.007 0.000 0.216 100 G HA3 0.147 4.102 3.960 -0.007 0.000 0.216 100 G C 0.976 175.851 174.900 -0.040 0.000 1.186 100 G CA 1.075 46.129 45.100 -0.078 0.000 0.779 100 G HN 0.450 nan 8.290 nan 0.000 0.543 104 I N 2.339 122.919 120.570 0.017 0.000 2.371 104 I HA 0.472 4.638 4.170 -0.007 0.000 0.290 104 I C 1.140 177.349 176.117 0.153 0.000 1.028 104 I CA -0.659 60.654 61.300 0.023 0.000 1.345 104 I CB 1.675 39.651 38.000 -0.040 0.000 1.407 104 I HN 0.241 nan 8.210 nan 0.000 0.501 105 A N 7.825 130.698 122.820 0.088 0.000 2.546 105 A HA 0.254 4.570 4.320 -0.007 0.000 0.243 105 A C -0.069 177.611 177.584 0.160 0.000 1.063 105 A CA 0.395 52.483 52.037 0.083 0.000 0.757 105 A CB -0.209 18.799 19.000 0.012 0.000 0.991 105 A HN 0.902 nan 8.150 nan 0.000 0.503 106 H N 0.336 119.411 119.070 0.009 0.000 2.981 106 H HA 0.506 5.057 4.556 -0.007 0.000 0.327 106 H C -1.578 173.804 175.328 0.090 0.000 1.342 106 H CA -0.706 55.369 56.048 0.045 0.000 1.123 106 H CB 0.963 30.744 29.762 0.031 0.000 1.851 106 H HN 0.798 nan 8.280 nan 0.000 0.531 107 H N 0.628 119.723 119.070 0.042 0.000 2.970 107 H HA 0.636 5.187 4.556 -0.007 0.000 0.315 107 H C -1.201 174.197 175.328 0.117 0.000 0.992 107 H CA -0.463 55.587 56.048 0.003 0.000 1.363 107 H CB 0.832 30.595 29.762 0.001 0.000 1.532 107 H HN 0.879 nan 8.280 nan 0.000 0.514 108 A N 4.967 127.996 122.820 0.348 0.000 2.362 108 A HA 0.178 4.494 4.320 -0.007 0.000 0.276 108 A C -1.300 176.509 177.584 0.376 0.000 1.153 108 A CA -0.377 51.852 52.037 0.321 0.000 0.813 108 A CB -0.215 18.920 19.000 0.225 0.000 1.081 108 A HN 0.822 nan 8.150 nan 0.000 0.507 109 Y N 3.009 123.410 120.300 0.168 0.000 2.587 109 Y HA 0.396 4.942 4.550 -0.007 0.000 0.328 109 Y C -0.550 175.394 175.900 0.073 0.000 0.980 109 Y CA -0.894 57.273 58.100 0.112 0.000 1.272 109 Y CB 0.760 39.245 38.460 0.041 0.000 1.094 109 Y HN 0.655 nan 8.280 nan 0.000 0.503 110 D N 5.542 125.794 120.400 -0.247 0.000 2.373 110 D HA 0.149 4.785 4.640 -0.007 0.000 0.227 110 D C 0.285 176.335 176.300 -0.417 0.000 1.091 110 D CA -0.504 53.319 54.000 -0.296 0.000 0.840 110 D CB 0.668 41.401 40.800 -0.112 0.000 1.060 110 D HN 0.682 nan 8.370 nan 0.000 0.502 111 C N 2.473 121.467 119.300 -0.511 0.000 2.884 111 C HA 0.778 5.234 4.460 -0.007 0.000 0.287 111 C C 1.048 175.943 174.990 -0.160 0.000 1.310 111 C CA 0.043 58.850 59.018 -0.351 0.000 1.725 111 C CB -1.129 26.379 27.740 -0.386 0.000 2.060 111 C HN 0.733 nan 8.230 nan 0.000 0.618 112 G N 0.954 109.673 108.800 -0.135 0.000 2.690 112 G HA2 -0.111 3.845 3.960 -0.007 0.000 0.686 112 G HA3 -0.111 3.845 3.960 -0.007 0.000 0.686 112 G C -0.054 174.806 174.900 -0.067 0.000 1.277 112 G CA -0.077 44.975 45.100 -0.080 0.000 0.799 112 G HN 0.468 nan 8.290 nan 0.000 0.613 113 E N -0.821 119.346 120.200 -0.055 0.000 2.427 113 E HA 0.036 4.382 4.350 -0.007 0.000 0.196 113 E C 2.121 178.696 176.600 -0.043 0.000 1.028 113 E CA 1.294 57.663 56.400 -0.051 0.000 0.864 113 E CB 0.125 29.789 29.700 -0.059 0.000 0.813 113 E HN 1.083 nan 8.360 nan 0.000 0.514 114 V N -3.065 116.829 119.914 -0.034 0.000 3.070 114 V HA 0.590 4.705 4.120 -0.007 0.000 0.345 114 V C 0.039 176.129 176.094 -0.006 0.000 1.403 114 V CA -0.429 61.856 62.300 -0.024 0.000 1.155 114 V CB 0.414 32.225 31.823 -0.019 0.000 1.140 114 V HN 0.034 nan 8.190 nan 0.000 0.505 115 A N 0.927 123.742 122.820 -0.008 0.000 2.371 115 A HA 0.763 5.079 4.320 -0.007 0.000 0.311 115 A C -0.101 177.494 177.584 0.018 0.000 1.068 115 A CA -0.956 51.085 52.037 0.006 0.000 0.744 115 A CB 1.483 20.483 19.000 0.000 0.000 1.239 115 A HN 0.474 nan 8.150 nan 0.000 0.435 116 R N 3.546 124.069 120.500 0.038 0.000 2.442 116 R HA 0.291 4.627 4.340 -0.007 0.000 0.291 116 R C -2.164 174.187 176.300 0.085 0.000 1.069 116 R CA -1.114 55.022 56.100 0.060 0.000 1.022 116 R CB 0.350 30.687 30.300 0.061 0.000 0.976 116 R HN 0.532 nan 8.270 nan 0.000 0.443 117 P HA -0.083 nan 4.420 nan 0.000 0.265 117 P C -0.970 176.454 177.300 0.206 0.000 1.193 117 P CA 0.146 63.376 63.100 0.217 0.000 0.765 117 P CB 0.569 32.428 31.700 0.264 0.000 0.823 118 D N 2.868 123.426 120.400 0.265 0.000 2.336 118 D HA 0.027 4.662 4.640 -0.007 0.000 0.249 118 D C 1.274 177.588 176.300 0.024 0.000 1.213 118 D CA -0.262 53.816 54.000 0.130 0.000 0.870 118 D CB 0.898 41.781 40.800 0.137 0.000 1.076 118 D HN -0.045 nan 8.370 nan 0.000 0.483 119 V N 4.367 124.289 119.914 0.013 0.000 2.490 119 V HA -0.280 3.836 4.120 -0.007 0.000 0.250 119 V C 2.197 178.249 176.094 -0.070 0.000 1.061 119 V CA 1.616 63.897 62.300 -0.031 0.000 1.064 119 V CB -0.399 31.422 31.823 -0.004 0.000 0.670 119 V HN 0.506 nan 8.190 nan 0.000 0.461 120 Q N 0.449 120.222 119.800 -0.046 0.000 2.119 120 Q HA -0.020 4.316 4.340 -0.007 0.000 0.201 120 Q C 2.359 178.300 176.000 -0.098 0.000 0.972 120 Q CA 1.771 57.544 55.803 -0.049 0.000 0.847 120 Q CB -0.734 27.993 28.738 -0.019 0.000 0.903 120 Q HN 0.627 nan 8.270 nan 0.000 0.433 121 A N 0.495 123.239 122.820 -0.127 0.000 1.902 121 A HA -0.156 4.160 4.320 -0.007 0.000 0.217 121 A C 2.065 179.422 177.584 -0.380 0.000 1.181 121 A CA 1.246 53.157 52.037 -0.211 0.000 0.623 121 A CB -0.681 18.203 19.000 -0.193 0.000 0.818 121 A HN 0.364 nan 8.150 nan 0.000 0.443 122 I N -0.460 119.844 120.570 -0.443 0.000 2.394 122 I HA -0.214 3.952 4.170 -0.007 0.000 0.251 122 I C 2.220 178.120 176.117 -0.361 0.000 1.136 122 I CA 1.741 62.758 61.300 -0.472 0.000 1.425 122 I CB -0.404 37.382 38.000 -0.356 0.000 1.079 122 I HN 0.391 nan 8.210 nan 0.000 0.425 123 D N 1.180 121.429 120.400 -0.252 0.000 2.097 123 D HA -0.168 4.468 4.640 -0.007 0.000 0.195 123 D C 2.232 178.416 176.300 -0.194 0.000 0.989 123 D CA 1.557 55.433 54.000 -0.206 0.000 0.827 123 D CB 0.083 40.856 40.800 -0.045 0.000 0.966 123 D HN 0.258 nan 8.370 nan 0.000 0.456 124 A N 0.338 123.071 122.820 -0.144 0.000 1.883 124 A HA -0.167 4.149 4.320 -0.007 0.000 0.217 124 A C 2.460 179.961 177.584 -0.139 0.000 1.186 124 A CA 1.458 53.434 52.037 -0.100 0.000 0.624 124 A CB -0.955 17.999 19.000 -0.077 0.000 0.822 124 A HN 0.414 nan 8.150 nan 0.000 0.444 125 I N -0.405 120.030 120.570 -0.226 0.000 2.163 125 I HA -0.285 3.881 4.170 -0.007 0.000 0.243 125 I C 2.352 178.302 176.117 -0.278 0.000 1.085 125 I CA 1.314 62.453 61.300 -0.268 0.000 1.347 125 I CB -0.357 37.359 38.000 -0.472 0.000 1.044 125 I HN 0.309 nan 8.210 nan 0.000 0.408 126 L N 0.309 121.297 121.223 -0.390 0.000 2.131 126 L HA -0.224 4.112 4.340 -0.007 0.000 0.210 126 L C 2.241 178.953 176.870 -0.263 0.000 1.092 126 L CA 1.387 55.935 54.840 -0.487 0.000 0.759 126 L CB -0.691 40.724 42.059 -1.073 0.000 0.903 126 L HN 0.337 nan 8.230 nan 0.000 0.435 127 N N 0.204 118.826 118.700 -0.131 0.000 2.171 127 N HA -0.111 4.624 4.740 -0.007 0.000 0.184 127 N C 1.696 177.224 175.510 0.031 0.000 1.021 127 N CA 1.322 54.415 53.050 0.071 0.000 0.854 127 N CB 0.027 38.568 38.487 0.090 0.000 0.994 127 N HN 0.240 nan 8.380 nan 0.000 0.426 128 A N -1.326 121.491 122.820 -0.006 0.000 2.123 128 A HA 0.062 4.378 4.320 -0.007 0.000 0.214 128 A C 0.618 178.217 177.584 0.025 0.000 1.152 128 A CA 0.683 52.728 52.037 0.013 0.000 0.728 128 A CB 0.084 19.095 19.000 0.017 0.000 0.814 128 A HN 0.302 nan 8.150 nan 0.000 0.464 129 D N -0.555 119.853 120.400 0.014 0.000 2.517 129 D HA 0.213 4.849 4.640 -0.007 0.000 0.301 129 D C -1.878 174.433 176.300 0.018 0.000 1.202 129 D CA -1.790 52.235 54.000 0.041 0.000 0.910 129 D CB 0.898 41.768 40.800 0.116 0.000 1.021 129 D HN 0.121 nan 8.370 nan 0.000 0.499 130 P HA -0.119 nan 4.420 nan 0.000 0.223 130 P C 1.165 178.484 177.300 0.033 0.000 1.144 130 P CA 0.800 63.920 63.100 0.034 0.000 0.783 130 P CB 0.260 31.982 31.700 0.037 0.000 0.771 131 T N 0.401 114.974 114.554 0.031 0.000 2.962 131 T HA -0.006 4.340 4.350 -0.007 0.000 0.270 131 T C 1.143 175.870 174.700 0.045 0.000 1.088 131 T CA 0.264 62.384 62.100 0.033 0.000 1.127 131 T CB -0.589 68.295 68.868 0.027 0.000 0.883 131 T HN 0.125 nan 8.240 nan 0.000 0.493 132 I N 2.649 123.244 120.570 0.041 0.000 2.741 132 I HA -0.070 4.095 4.170 -0.007 0.000 0.288 132 I C 1.382 177.538 176.117 0.066 0.000 1.192 132 I CA 0.088 61.417 61.300 0.049 0.000 1.426 132 I CB 0.791 38.788 38.000 -0.004 0.000 1.367 132 I HN 0.230 nan 8.210 nan 0.000 0.563 133 S N 4.187 119.967 115.700 0.133 0.000 2.554 133 S HA 0.207 4.673 4.470 -0.007 0.000 0.227 133 S C 0.463 175.150 174.600 0.144 0.000 1.050 133 S CA -0.303 57.993 58.200 0.160 0.000 0.927 133 S CB 0.318 63.669 63.200 0.252 0.000 0.859 133 S HN 0.636 nan 8.310 nan 0.000 0.494 134 H N 0.076 119.175 119.070 0.048 0.000 2.747 134 H HA 0.633 5.185 4.556 -0.007 0.000 0.371 134 H C -1.273 174.103 175.328 0.079 0.000 1.161 134 H CA -0.913 55.181 56.048 0.078 0.000 1.167 134 H CB 1.990 31.793 29.762 0.068 0.000 1.732 134 H HN 0.148 nan 8.280 nan 0.000 0.544 135 I N 1.428 122.142 120.570 0.241 0.000 2.533 135 I HA 0.496 4.662 4.170 -0.007 0.000 0.290 135 I C -0.342 175.958 176.117 0.306 0.000 1.056 135 I CA -0.504 60.927 61.300 0.219 0.000 1.057 135 I CB 1.888 39.978 38.000 0.150 0.000 1.240 135 I HN 0.570 nan 8.210 nan 0.000 0.423 139 H N 1.755 120.844 119.070 0.032 0.000 2.266 139 H HA 0.159 4.711 4.556 -0.007 0.000 0.308 139 H C 1.240 176.597 175.328 0.048 0.000 1.057 139 H CA 1.316 57.391 56.048 0.045 0.000 1.330 139 H CB 0.539 30.323 29.762 0.036 0.000 1.400 139 H HN 0.567 nan 8.280 nan 0.000 0.503 140 S N 1.306 116.991 115.700 -0.025 0.000 2.423 140 S HA 0.058 4.524 4.470 -0.007 0.000 0.317 140 S C -0.640 173.946 174.600 -0.023 0.000 1.065 140 S CA -0.713 57.419 58.200 -0.114 0.000 1.111 140 S CB 0.845 63.923 63.200 -0.203 0.000 0.968 140 S HN 0.331 nan 8.310 nan 0.000 0.474 141 E N 3.786 124.001 120.200 0.025 0.000 1.932 141 E HA 0.106 4.452 4.350 -0.007 0.000 0.275 141 E C 0.828 177.472 176.600 0.073 0.000 1.159 141 E CA 0.015 56.467 56.400 0.087 0.000 0.905 141 E CB 0.615 30.365 29.700 0.084 0.000 1.059 141 E HN 0.720 nan 8.360 nan 0.000 0.400 142 T N 1.424 116.030 114.554 0.086 0.000 2.946 142 T HA -0.118 4.228 4.350 -0.007 0.000 0.271 142 T C 1.633 176.422 174.700 0.149 0.000 1.104 142 T CA 1.276 63.413 62.100 0.062 0.000 1.114 142 T CB 0.100 68.944 68.868 -0.039 0.000 0.867 142 T HN 0.347 nan 8.240 nan 0.000 0.513 143 T N 1.986 116.669 114.554 0.214 0.000 2.759 143 T HA -0.108 4.238 4.350 -0.007 0.000 0.269 143 T C 2.236 176.937 174.700 0.001 0.000 1.042 143 T CA 1.837 63.992 62.100 0.092 0.000 1.140 143 T CB -0.341 68.525 68.868 -0.004 0.000 0.864 143 T HN 0.714 nan 8.240 nan 0.000 0.455 144 T N -2.536 112.002 114.554 -0.027 0.000 3.041 144 T HA 0.544 4.890 4.350 -0.007 0.000 0.276 144 T C 0.915 175.533 174.700 -0.138 0.000 0.948 144 T CA 0.397 62.437 62.100 -0.100 0.000 0.885 144 T CB 0.541 69.348 68.868 -0.101 0.000 1.175 144 T HN 0.688 nan 8.240 nan 0.000 0.529 148 N N 5.325 124.129 118.700 0.173 0.000 2.515 148 N HA 0.536 5.271 4.740 -0.007 0.000 0.279 148 N C -2.445 173.188 175.510 0.206 0.000 1.164 148 N CA -1.336 51.822 53.050 0.180 0.000 0.982 148 N CB 1.009 39.602 38.487 0.177 0.000 1.170 148 N HN 0.434 nan 8.380 nan 0.000 0.474 149 P HA 0.119 nan 4.420 nan 0.000 0.237 149 P C 1.048 178.422 177.300 0.122 0.000 1.788 149 P CA -0.102 63.072 63.100 0.124 0.000 1.061 149 P CB -0.538 31.220 31.700 0.096 0.000 1.967 150 I N -1.287 119.348 120.570 0.108 0.000 2.454 150 I HA -0.185 3.981 4.170 -0.007 0.000 0.254 150 I C 1.703 177.913 176.117 0.155 0.000 1.156 150 I CA 1.359 62.743 61.300 0.140 0.000 1.433 150 I CB -0.761 37.187 38.000 -0.086 0.000 1.082 150 I HN 0.027 nan 8.210 nan 0.000 0.432 151 D N 1.646 122.091 120.400 0.075 0.000 2.084 151 D HA -0.231 4.405 4.640 -0.007 0.000 0.194 151 D C 2.129 178.468 176.300 0.065 0.000 0.990 151 D CA 1.877 55.918 54.000 0.067 0.000 0.826 151 D CB -0.043 40.782 40.800 0.041 0.000 0.971 151 D HN 0.485 nan 8.370 nan 0.000 0.453 152 E N -0.469 119.761 120.200 0.050 0.000 2.077 152 E HA -0.123 4.223 4.350 -0.007 0.000 0.193 152 E C 2.309 178.898 176.600 -0.017 0.000 0.989 152 E CA 0.859 57.275 56.400 0.027 0.000 0.800 152 E CB 0.086 29.804 29.700 0.031 0.000 0.746 152 E HN 0.190 nan 8.360 nan 0.000 0.452 153 V N 0.760 120.655 119.914 -0.031 0.000 2.515 153 V HA -0.149 3.967 4.120 -0.007 0.000 0.250 153 V C 2.276 178.106 176.094 -0.440 0.000 1.058 153 V CA 1.818 64.022 62.300 -0.160 0.000 1.064 153 V CB -0.700 31.093 31.823 -0.050 0.000 0.675 153 V HN 0.391 nan 8.190 nan 0.000 0.461 154 G N -0.288 108.297 108.800 -0.358 0.000 2.408 154 G HA2 -0.156 3.800 3.960 -0.007 0.000 0.217 154 G HA3 -0.156 3.800 3.960 -0.007 0.000 0.217 154 G C 1.754 176.609 174.900 -0.075 0.000 1.150 154 G CA 0.918 45.803 45.100 -0.359 0.000 0.776 154 G HN 0.582 nan 8.290 nan 0.000 0.542 155 A N 0.224 123.055 122.820 0.019 0.000 1.933 155 A HA 0.106 4.422 4.320 -0.007 0.000 0.218 155 A C 2.332 179.900 177.584 -0.026 0.000 1.175 155 A CA 1.364 53.416 52.037 0.025 0.000 0.628 155 A CB -0.372 18.660 19.000 0.053 0.000 0.814 155 A HN 0.319 nan 8.150 nan 0.000 0.444 156 L N -0.313 120.877 121.223 -0.054 0.000 1.994 156 L HA -0.087 4.249 4.340 -0.007 0.000 0.208 156 L C 2.926 179.790 176.870 -0.010 0.000 1.071 156 L CA 2.026 56.859 54.840 -0.011 0.000 0.745 156 L CB -0.917 41.091 42.059 -0.085 0.000 0.892 156 L HN 0.378 nan 8.230 nan 0.000 0.431 157 A N -1.674 121.047 122.820 -0.166 0.000 1.917 157 A HA -0.318 3.997 4.320 -0.007 0.000 0.219 157 A C 2.407 179.953 177.584 -0.063 0.000 1.182 157 A CA 2.022 53.969 52.037 -0.149 0.000 0.633 157 A CB -1.054 17.760 19.000 -0.310 0.000 0.819 157 A HN 0.677 nan 8.150 nan 0.000 0.448 158 H N -0.568 118.370 119.070 -0.219 0.000 2.357 158 H HA -0.080 4.472 4.556 -0.007 0.000 0.301 158 H C 2.346 177.563 175.328 -0.184 0.000 1.082 158 H CA 1.715 57.584 56.048 -0.298 0.000 1.342 158 H CB -0.094 29.198 29.762 -0.782 0.000 1.389 158 H HN 0.522 nan 8.280 nan 0.000 0.511 159 R N -0.378 120.031 120.500 -0.151 0.000 2.081 159 R HA -0.169 4.167 4.340 -0.007 0.000 0.235 159 R C 1.384 177.542 176.300 -0.235 0.000 1.131 159 R CA 1.675 57.660 56.100 -0.192 0.000 0.960 159 R CB -0.195 30.052 30.300 -0.089 0.000 0.856 159 R HN 0.297 nan 8.270 nan 0.000 0.436 160 Y N -0.221 119.976 120.300 -0.172 0.000 2.471 160 Y HA 0.248 4.794 4.550 -0.007 0.000 0.286 160 Y C 1.111 176.926 175.900 -0.141 0.000 1.188 160 Y CA 0.540 58.558 58.100 -0.137 0.000 1.286 160 Y CB 0.574 38.968 38.460 -0.110 0.000 1.072 160 Y HN 0.371 nan 8.280 nan 0.000 0.517 161 G N 1.082 109.838 108.800 -0.074 0.000 2.323 161 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.292 161 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.292 161 G C -0.134 174.743 174.900 -0.039 0.000 1.040 161 G CA -0.087 44.955 45.100 -0.095 0.000 0.942 161 G HN 0.086 nan 8.290 nan 0.000 0.506 162 K N 0.149 120.534 120.400 -0.024 0.000 2.156 162 K HA 0.559 4.875 4.320 -0.007 0.000 0.250 162 K C 0.444 177.021 176.600 -0.040 0.000 0.955 162 K CA -0.579 55.688 56.287 -0.035 0.000 0.855 162 K CB 1.212 33.699 32.500 -0.022 0.000 1.101 162 K HN 0.093 nan 8.250 nan 0.000 0.434 163 T N 2.135 116.600 114.554 -0.148 0.000 2.814 163 T HA 0.070 4.415 4.350 -0.007 0.000 0.297 163 T C -0.599 174.169 174.700 0.113 0.000 0.956 163 T CA 0.118 62.145 62.100 -0.121 0.000 1.123 163 T CB -0.112 68.440 68.868 -0.527 0.000 0.902 163 T HN 0.241 nan 8.240 nan 0.000 0.528 164 Y N 4.356 124.695 120.300 0.065 0.000 2.342 164 Y HA 0.546 5.092 4.550 -0.007 0.000 0.338 164 Y C -0.686 175.321 175.900 0.178 0.000 0.965 164 Y CA -2.000 56.166 58.100 0.110 0.000 1.159 164 Y CB 0.331 38.852 38.460 0.101 0.000 1.157 164 Y HN 0.529 nan 8.280 nan 0.000 0.486 165 I N 6.690 127.325 120.570 0.109 0.000 2.354 165 I HA 0.445 4.610 4.170 -0.007 0.000 0.292 165 I C -0.975 174.996 176.117 -0.243 0.000 0.989 165 I CA -0.959 60.342 61.300 0.002 0.000 1.188 165 I CB 1.615 39.665 38.000 0.084 0.000 1.342 165 I HN 0.248 nan 8.210 nan 0.000 0.457 166 V N 4.790 124.548 119.914 -0.260 0.000 2.483 166 V HA 0.206 4.322 4.120 -0.007 0.000 0.297 166 V C -0.529 175.501 176.094 -0.107 0.000 1.027 166 V CA -0.618 61.528 62.300 -0.257 0.000 0.855 166 V CB 1.963 33.549 31.823 -0.396 0.000 0.995 166 V HN 0.645 nan 8.190 nan 0.000 0.424 167 D N 4.460 124.834 120.400 -0.043 0.000 2.422 167 D HA 0.543 5.179 4.640 -0.007 0.000 0.227 167 D C 0.126 176.432 176.300 0.010 0.000 1.190 167 D CA 0.225 54.210 54.000 -0.024 0.000 0.905 167 D CB 1.316 42.118 40.800 0.003 0.000 1.034 167 D HN 0.687 nan 8.370 nan 0.000 0.507 171 S N 0.310 116.034 115.700 0.040 0.000 2.830 171 S HA 0.429 4.895 4.470 -0.007 0.000 0.249 171 S C 0.114 174.830 174.600 0.194 0.000 1.084 171 S CA -0.217 58.017 58.200 0.056 0.000 0.852 171 S CB -0.473 62.670 63.200 -0.095 0.000 0.802 171 S HN 0.439 nan 8.310 nan 0.000 0.481 172 F N 4.357 124.372 119.950 0.109 0.000 2.593 172 F HA 0.439 4.962 4.527 -0.007 0.000 0.393 172 F C 1.481 177.371 175.800 0.150 0.000 1.037 172 F CA 1.060 59.142 58.000 0.138 0.000 1.195 172 F CB -0.196 38.903 39.000 0.165 0.000 1.034 172 F HN 0.611 nan 8.300 nan 0.000 0.552 173 G N 3.647 112.180 108.800 -0.445 0.000 2.232 173 G HA2 -0.223 3.732 3.960 -0.007 0.000 0.226 173 G HA3 -0.223 3.732 3.960 -0.007 0.000 0.226 173 G C 0.968 175.791 174.900 -0.128 0.000 0.996 173 G CA 0.082 44.964 45.100 -0.363 0.000 0.626 173 G HN 1.441 nan 8.290 nan 0.000 0.509 174 G N -0.419 108.392 108.800 0.019 0.000 3.079 174 G HA2 0.565 4.521 3.960 -0.007 0.000 0.233 174 G HA3 0.565 4.521 3.960 -0.007 0.000 0.233 174 G C 0.227 175.238 174.900 0.184 0.000 1.062 174 G CA 0.352 45.537 45.100 0.142 0.000 0.809 174 G HN 0.618 nan 8.290 nan 0.000 0.535 175 I N 2.311 122.927 120.570 0.077 0.000 2.512 175 I HA 0.289 4.454 4.170 -0.007 0.000 0.287 175 I C -2.137 173.930 176.117 -0.083 0.000 1.069 175 I CA -2.024 59.262 61.300 -0.024 0.000 1.056 175 I CB 2.716 40.757 38.000 0.069 0.000 1.229 175 I HN -0.094 nan 8.210 nan 0.000 0.429 179 I N 0.792 121.251 120.570 -0.184 0.000 2.335 179 I HA -0.126 4.040 4.170 -0.007 0.000 0.251 179 I C 1.867 177.862 176.117 -0.203 0.000 1.129 179 I CA 1.514 62.689 61.300 -0.209 0.000 1.402 179 I CB -0.266 37.563 38.000 -0.285 0.000 1.069 179 I HN 0.226 nan 8.210 nan 0.000 0.424 180 A N 1.545 124.189 122.820 -0.295 0.000 1.898 180 A HA 0.090 4.406 4.320 -0.007 0.000 0.216 180 A C 2.553 180.027 177.584 -0.183 0.000 1.181 180 A CA 1.700 53.675 52.037 -0.104 0.000 0.620 180 A CB -0.906 18.056 19.000 -0.063 0.000 0.819 180 A HN 0.589 nan 8.150 nan 0.000 0.442 181 A N -0.708 121.975 122.820 -0.228 0.000 2.066 181 A HA 0.168 4.484 4.320 -0.007 0.000 0.218 181 A C 1.874 179.184 177.584 -0.457 0.000 1.157 181 A CA 1.054 52.899 52.037 -0.320 0.000 0.670 181 A CB -0.411 18.478 19.000 -0.185 0.000 0.804 181 A HN 0.446 nan 8.150 nan 0.000 0.453 182 L N -1.407 119.654 121.223 -0.269 0.000 2.591 182 L HA 0.086 4.421 4.340 -0.007 0.000 0.228 182 L C 0.175 177.072 176.870 0.045 0.000 1.133 182 L CA -0.036 54.739 54.840 -0.107 0.000 0.880 182 L CB -0.394 41.663 42.059 -0.004 0.000 1.033 182 L HN 0.533 nan 8.230 nan 0.000 0.450 183 H N -1.017 118.118 119.070 0.108 0.000 2.862 183 H HA -0.113 4.439 4.556 -0.007 0.000 0.290 183 H C 0.178 175.689 175.328 0.305 0.000 1.211 183 H CA 0.488 56.633 56.048 0.162 0.000 1.140 183 H CB -2.064 27.765 29.762 0.112 0.000 1.341 183 H HN 0.303 nan 8.280 nan 0.000 0.392 184 I N 1.477 122.228 120.570 0.301 0.000 2.325 184 I HA 0.034 4.200 4.170 -0.007 0.000 0.291 184 I C 1.272 177.491 176.117 0.171 0.000 1.019 184 I CA 0.005 61.422 61.300 0.194 0.000 1.302 184 I CB 1.048 39.034 38.000 -0.023 0.000 1.401 184 I HN 0.017 nan 8.210 nan 0.000 0.485 185 D N 4.887 125.343 120.400 0.094 0.000 2.301 185 D HA 0.008 4.644 4.640 -0.007 0.000 0.206 185 D C -0.510 175.527 176.300 -0.439 0.000 0.979 185 D CA 1.315 55.222 54.000 -0.154 0.000 0.874 185 D CB 0.433 41.148 40.800 -0.141 0.000 0.968 185 D HN 0.379 nan 8.370 nan 0.000 0.510 186 Y N 0.453 120.756 120.300 0.005 0.000 2.315 186 Y HA 0.331 4.877 4.550 -0.007 0.000 0.324 186 Y C -0.747 175.104 175.900 -0.083 0.000 1.062 186 Y CA -0.938 57.145 58.100 -0.028 0.000 1.159 186 Y CB 1.660 40.109 38.460 -0.018 0.000 1.145 186 Y HN -0.249 nan 8.280 nan 0.000 0.442 187 L N 5.576 126.811 121.223 0.021 0.000 2.280 187 L HA 0.645 4.980 4.340 -0.007 0.000 0.287 187 L C -1.015 175.796 176.870 -0.099 0.000 1.023 187 L CA -0.398 54.386 54.840 -0.093 0.000 0.819 187 L CB 0.309 42.251 42.059 -0.195 0.000 1.212 187 L HN 0.502 nan 8.230 nan 0.000 0.420 188 I N 4.078 124.581 120.570 -0.112 0.000 2.359 188 I HA 0.582 4.748 4.170 -0.007 0.000 0.294 188 I C 0.241 176.202 176.117 -0.259 0.000 0.987 188 I CA -0.169 61.037 61.300 -0.157 0.000 1.225 188 I CB 1.660 39.599 38.000 -0.102 0.000 1.366 188 I HN 0.634 nan 8.210 nan 0.000 0.466 189 S N 3.170 118.566 115.700 -0.507 0.000 2.625 189 S HA 0.517 4.983 4.470 -0.007 0.000 0.271 189 S C -0.965 173.093 174.600 -0.904 0.000 1.161 189 S CA -0.473 57.395 58.200 -0.555 0.000 0.820 189 S CB 2.019 65.053 63.200 -0.276 0.000 1.137 189 S HN 0.622 nan 8.310 nan 0.000 0.470 190 S N 0.450 115.859 115.700 -0.486 0.000 2.687 190 S HA 0.721 5.187 4.470 -0.007 0.000 0.283 190 S C 0.849 175.341 174.600 -0.180 0.000 1.170 190 S CA 0.103 58.070 58.200 -0.388 0.000 1.008 190 S CB 1.201 64.282 63.200 -0.198 0.000 1.026 190 S HN 1.043 nan 8.310 nan 0.000 0.541 191 A N 2.059 124.737 122.820 -0.237 0.000 2.169 191 A HA 0.178 4.494 4.320 -0.007 0.000 0.210 191 A C 1.190 178.860 177.584 0.143 0.000 1.168 191 A CA 0.287 52.273 52.037 -0.084 0.000 0.813 191 A CB -0.298 18.166 19.000 -0.894 0.000 0.861 191 A HN 0.899 nan 8.150 nan 0.000 0.481 192 N N -0.973 117.738 118.700 0.019 0.000 2.275 192 N HA 0.161 4.896 4.740 -0.007 0.000 0.236 192 N C 0.271 175.804 175.510 0.038 0.000 1.154 192 N CA -0.149 52.932 53.050 0.052 0.000 0.866 192 N CB 0.543 39.033 38.487 0.005 0.000 1.093 192 N HN 0.319 nan 8.380 nan 0.000 0.515 193 K N 0.098 120.533 120.400 0.058 0.000 4.501 193 K HA 0.321 4.637 4.320 -0.007 0.000 0.199 193 K C 1.367 178.022 176.600 0.090 0.000 1.152 193 K CA -0.056 56.248 56.287 0.029 0.000 1.896 193 K CB -0.171 32.321 32.500 -0.013 0.000 2.663 193 K HN -0.031 nan 8.250 nan 0.000 0.544 194 C N 1.646 121.022 119.300 0.127 0.000 2.425 194 C HA -0.026 4.430 4.460 -0.007 0.000 0.277 194 C C 2.505 177.593 174.990 0.163 0.000 1.280 194 C CA 0.660 59.813 59.018 0.226 0.000 1.744 194 C CB -0.819 27.054 27.740 0.222 0.000 1.989 194 C HN 0.443 nan 8.230 nan 0.000 0.491 195 I N 0.059 120.717 120.570 0.147 0.000 2.830 195 I HA -0.143 4.023 4.170 -0.007 0.000 0.263 195 I C 1.005 177.172 176.117 0.084 0.000 1.230 195 I CA 1.006 62.360 61.300 0.090 0.000 1.480 195 I CB -0.505 37.619 38.000 0.206 0.000 1.095 195 I HN 0.487 nan 8.210 nan 0.000 0.455 196 Q N 0.143 120.023 119.800 0.133 0.000 2.502 196 Q HA -0.157 4.179 4.340 -0.007 0.000 0.273 196 Q C 0.585 176.664 176.000 0.131 0.000 1.127 196 Q CA 0.224 56.097 55.803 0.118 0.000 0.952 196 Q CB -2.122 26.675 28.738 0.098 0.000 1.333 196 Q HN 0.682 nan 8.270 nan 0.000 0.494 197 G N -0.055 108.868 108.800 0.206 0.000 2.574 197 G HA2 0.651 4.607 3.960 -0.007 0.000 0.248 197 G HA3 0.651 4.607 3.960 -0.007 0.000 0.248 197 G C 0.091 175.111 174.900 0.201 0.000 1.422 197 G CA 0.052 45.316 45.100 0.273 0.000 1.051 197 G HN 0.433 nan 8.290 nan 0.000 0.560 198 V N -1.869 118.174 119.914 0.217 0.000 2.715 198 V HA 0.660 4.776 4.120 -0.007 0.000 0.310 198 V C -2.337 173.810 176.094 0.088 0.000 1.054 198 V CA -2.396 59.990 62.300 0.143 0.000 0.928 198 V CB 1.732 33.652 31.823 0.162 0.000 1.007 198 V HN 0.629 nan 8.190 nan 0.000 0.437 199 P HA 0.422 nan 4.420 nan 0.000 0.269 199 P C 0.586 177.906 177.300 0.033 0.000 1.215 199 P CA 1.020 64.111 63.100 -0.016 0.000 0.780 199 P CB 1.399 33.093 31.700 -0.011 0.000 0.898 200 G N 0.646 109.450 108.800 0.008 0.000 3.617 200 G HA2 0.072 4.027 3.960 -0.007 0.000 0.217 200 G HA3 0.072 4.027 3.960 -0.007 0.000 0.217 200 G C -0.402 174.626 174.900 0.215 0.000 0.967 200 G CA -0.027 45.149 45.100 0.126 0.000 0.878 200 G HN 0.622 nan 8.290 nan 0.000 0.439 201 F N -0.421 119.537 119.950 0.014 0.000 2.741 201 F HA 0.926 5.450 4.527 -0.006 0.000 0.313 201 F C -0.425 175.387 175.800 0.021 0.000 1.153 201 F CA -1.233 56.806 58.000 0.065 0.000 0.931 201 F CB 0.920 40.063 39.000 0.239 0.000 1.335 201 F HN 0.733 nan 8.300 nan 0.000 0.460 202 A N 0.804 123.627 122.820 0.005 0.000 2.475 202 A HA 0.991 5.307 4.320 -0.007 0.000 0.281 202 A C -1.740 175.906 177.584 0.102 0.000 1.263 202 A CA -0.572 51.337 52.037 -0.214 0.000 0.776 202 A CB 1.618 20.496 19.000 -0.203 0.000 1.347 202 A HN 1.471 nan 8.150 nan 0.000 0.443 203 F N -2.726 117.224 119.950 -0.000 0.000 2.686 203 F HA 0.762 5.285 4.527 -0.007 0.000 0.311 203 F C -1.320 174.474 175.800 -0.010 0.000 1.128 203 F CA -1.280 56.740 58.000 0.034 0.000 0.946 203 F CB 1.266 40.303 39.000 0.061 0.000 1.336 203 F HN 0.345 nan 8.300 nan 0.000 0.457 204 V N 2.753 122.815 119.914 0.247 0.000 2.577 204 V HA 0.467 4.582 4.120 -0.007 0.000 0.303 204 V C -0.460 175.713 176.094 0.132 0.000 1.042 204 V CA -0.695 61.686 62.300 0.136 0.000 0.872 204 V CB 1.809 33.696 31.823 0.107 0.000 0.998 204 V HN 0.723 nan 8.190 nan 0.000 0.423 205 I N 4.417 125.033 120.570 0.077 0.000 2.328 205 I HA 0.745 4.911 4.170 -0.007 0.000 0.287 205 I C 0.384 176.519 176.117 0.031 0.000 1.012 205 I CA -0.172 61.148 61.300 0.033 0.000 1.195 205 I CB 1.371 39.344 38.000 -0.045 0.000 1.350 205 I HN 0.715 nan 8.210 nan 0.000 0.464 206 A N 6.507 129.299 122.820 -0.047 0.000 2.386 206 A HA 0.649 4.965 4.320 -0.007 0.000 0.308 206 A C -0.331 177.005 177.584 -0.414 0.000 1.128 206 A CA -0.834 51.042 52.037 -0.269 0.000 0.789 206 A CB 1.406 20.139 19.000 -0.446 0.000 1.325 206 A HN 0.727 nan 8.150 nan 0.000 0.437 207 R N 0.705 120.769 120.500 -0.727 0.000 2.296 207 R HA 0.117 4.452 4.340 -0.007 0.000 0.323 207 R C 0.492 176.416 176.300 -0.626 0.000 1.067 207 R CA 0.062 55.584 56.100 -0.964 0.000 0.946 207 R CB 0.260 30.055 30.300 -0.841 0.000 0.991 207 R HN 0.915 nan 8.270 nan 0.000 0.448 208 E N 2.459 122.360 120.200 -0.499 0.000 2.086 208 E HA -0.364 3.982 4.350 -0.007 0.000 0.200 208 E C 1.560 177.999 176.600 -0.269 0.000 1.012 208 E CA 1.595 57.765 56.400 -0.384 0.000 0.812 208 E CB 0.020 29.636 29.700 -0.141 0.000 0.743 208 E HN 0.683 nan 8.360 nan 0.000 0.453 209 Q N 0.518 120.194 119.800 -0.206 0.000 2.197 209 Q HA -0.219 4.117 4.340 -0.007 0.000 0.207 209 Q C 1.775 177.712 176.000 -0.105 0.000 0.984 209 Q CA 1.323 57.057 55.803 -0.115 0.000 0.869 209 Q CB 0.229 28.903 28.738 -0.106 0.000 0.906 209 Q HN 0.035 nan 8.270 nan 0.000 0.426 210 K N 0.224 120.513 120.400 -0.184 0.000 2.067 210 K HA -0.044 4.272 4.320 -0.007 0.000 0.203 210 K C 2.050 178.647 176.600 -0.005 0.000 1.048 210 K CA 0.511 56.739 56.287 -0.098 0.000 0.954 210 K CB -0.574 31.798 32.500 -0.213 0.000 0.737 210 K HN 0.293 nan 8.250 nan 0.000 0.444 211 L N 1.175 122.311 121.223 -0.145 0.000 2.083 211 L HA -0.124 4.212 4.340 -0.007 0.000 0.209 211 L C 2.211 179.113 176.870 0.054 0.000 1.083 211 L CA 1.154 55.949 54.840 -0.075 0.000 0.752 211 L CB -0.403 41.359 42.059 -0.495 0.000 0.899 211 L HN 0.109 nan 8.230 nan 0.000 0.433 212 A N -0.308 122.522 122.820 0.016 0.000 2.084 212 A HA -0.157 4.158 4.320 -0.007 0.000 0.221 212 A C 1.972 179.687 177.584 0.218 0.000 1.161 212 A CA 1.632 53.843 52.037 0.290 0.000 0.653 212 A CB -0.565 18.560 19.000 0.208 0.000 0.802 212 A HN 0.513 nan 8.150 nan 0.000 0.457 213 A N -2.161 120.704 122.820 0.075 0.000 2.460 213 A HA 0.339 4.655 4.320 -0.007 0.000 0.258 213 A C 1.068 178.509 177.584 -0.240 0.000 1.300 213 A CA 0.423 52.438 52.037 -0.036 0.000 0.913 213 A CB -0.718 18.296 19.000 0.024 0.000 1.031 213 A HN 0.493 nan 8.150 nan 0.000 0.512 214 C N 0.228 119.365 119.300 -0.271 0.000 2.688 214 C HA 0.227 4.683 4.460 -0.007 0.000 0.297 214 C C 0.988 175.486 174.990 -0.821 0.000 1.308 214 C CA -0.615 58.037 59.018 -0.610 0.000 1.726 214 C CB -1.778 25.952 27.740 -0.017 0.000 1.982 214 C HN 0.576 nan 8.230 nan 0.000 0.604 215 K N 1.130 120.862 120.400 -1.113 0.000 2.447 215 K HA 0.345 4.661 4.320 -0.007 0.000 0.281 215 K C 1.293 177.586 176.600 -0.513 0.000 1.031 215 K CA 1.223 56.793 56.287 -1.195 0.000 1.019 215 K CB 0.013 31.836 32.500 -1.129 0.000 0.918 215 K HN 0.493 nan 8.250 nan 0.000 0.476 216 G N 3.291 111.942 108.800 -0.248 0.000 2.179 216 G HA2 -0.310 3.646 3.960 -0.007 0.000 0.260 216 G HA3 -0.310 3.646 3.960 -0.007 0.000 0.260 216 G C 0.645 175.584 174.900 0.064 0.000 0.977 216 G CA 0.711 45.775 45.100 -0.059 0.000 0.641 216 G HN 0.954 nan 8.290 nan 0.000 0.533 217 H N 0.181 119.223 119.070 -0.047 0.000 2.326 217 H HA 0.147 4.699 4.556 -0.007 0.000 0.301 217 H C 2.091 177.415 175.328 -0.007 0.000 1.081 217 H CA 0.790 56.822 56.048 -0.026 0.000 1.334 217 H CB 0.048 29.794 29.762 -0.026 0.000 1.385 217 H HN 0.413 nan 8.280 nan 0.000 0.504 218 S N 0.571 116.364 115.700 0.154 0.000 2.537 218 S HA -0.004 4.462 4.470 -0.007 0.000 0.286 218 S C 1.158 175.803 174.600 0.075 0.000 1.299 218 S CA -0.375 57.883 58.200 0.098 0.000 1.067 218 S CB 0.536 63.801 63.200 0.109 0.000 0.864 218 S HN 0.315 nan 8.310 nan 0.000 0.494 219 R N 2.243 122.773 120.500 0.051 0.000 2.334 219 R HA 0.124 4.460 4.340 -0.007 0.000 0.216 219 R C 0.245 176.574 176.300 0.048 0.000 0.905 219 R CA 0.021 56.146 56.100 0.041 0.000 1.064 219 R CB 0.300 30.613 30.300 0.021 0.000 1.046 219 R HN 0.510 nan 8.270 nan 0.000 0.508 220 S N 0.677 116.413 115.700 0.060 0.000 2.449 220 S HA 0.178 4.644 4.470 -0.007 0.000 0.310 220 S C 0.694 175.363 174.600 0.115 0.000 1.096 220 S CA -0.657 57.587 58.200 0.073 0.000 1.095 220 S CB 1.394 64.628 63.200 0.057 0.000 1.007 220 S HN 0.130 nan 8.310 nan 0.000 0.474 221 L N 5.439 126.744 121.223 0.137 0.000 2.023 221 L HA 0.096 4.432 4.340 -0.007 0.000 0.205 221 L C 2.379 179.425 176.870 0.293 0.000 1.073 221 L CA 2.033 56.997 54.840 0.206 0.000 0.745 221 L CB -1.107 41.081 42.059 0.215 0.000 0.900 221 L HN 0.760 nan 8.230 nan 0.000 0.435 222 S N -0.342 115.536 115.700 0.297 0.000 2.370 222 S HA -0.119 4.347 4.470 -0.007 0.000 0.226 222 S C 1.417 176.189 174.600 0.287 0.000 1.033 222 S CA 1.298 59.726 58.200 0.380 0.000 1.011 222 S CB -0.309 63.049 63.200 0.263 0.000 0.852 222 S HN 0.259 nan 8.310 nan 0.000 0.457 223 L N 1.655 122.994 121.223 0.193 0.000 2.728 223 L HA 0.322 4.658 4.340 -0.007 0.000 0.235 223 L C 0.128 177.077 176.870 0.132 0.000 1.197 223 L CA -0.054 54.878 54.840 0.154 0.000 0.992 223 L CB -0.520 41.597 42.059 0.096 0.000 1.263 223 L HN 0.064 nan 8.230 nan 0.000 0.484 224 D N 0.159 120.646 120.400 0.146 0.000 2.383 224 D HA -0.025 4.611 4.640 -0.007 0.000 0.245 224 D C 1.331 177.719 176.300 0.146 0.000 1.263 224 D CA 0.024 54.111 54.000 0.145 0.000 0.936 224 D CB 0.809 41.702 40.800 0.156 0.000 1.053 224 D HN 0.021 nan 8.370 nan 0.000 0.507 225 L N 5.512 126.820 121.223 0.143 0.000 2.042 225 L HA -0.185 4.151 4.340 -0.007 0.000 0.210 225 L C 1.815 178.796 176.870 0.185 0.000 1.076 225 L CA 1.645 56.568 54.840 0.137 0.000 0.749 225 L CB -0.817 41.308 42.059 0.110 0.000 0.893 225 L HN 0.566 nan 8.230 nan 0.000 0.432 226 Y N -0.282 120.092 120.300 0.124 0.000 2.114 226 Y HA -0.277 4.268 4.550 -0.007 0.000 0.284 226 Y C 2.380 178.393 175.900 0.189 0.000 1.143 226 Y CA 2.006 60.220 58.100 0.190 0.000 1.135 226 Y CB -0.541 37.987 38.460 0.114 0.000 0.980 226 Y HN 0.217 nan 8.280 nan 0.000 0.499 227 A N -0.011 122.942 122.820 0.222 0.000 1.883 227 A HA -0.299 4.017 4.320 -0.007 0.000 0.217 227 A C 2.153 179.705 177.584 -0.054 0.000 1.186 227 A CA 2.006 54.089 52.037 0.077 0.000 0.624 227 A CB -1.050 18.021 19.000 0.117 0.000 0.822 227 A HN 0.611 nan 8.150 nan 0.000 0.444 228 Q N -1.453 118.337 119.800 -0.016 0.000 2.096 228 Q HA -0.229 4.107 4.340 -0.007 0.000 0.204 228 Q C 1.742 177.695 176.000 -0.078 0.000 0.982 228 Q CA 2.321 58.082 55.803 -0.070 0.000 0.850 228 Q CB -0.473 28.253 28.738 -0.021 0.000 0.901 228 Q HN 0.782 nan 8.270 nan 0.000 0.422 229 W N 0.379 121.539 121.300 -0.233 0.000 2.379 229 W HA -0.062 4.594 4.660 -0.006 0.000 0.307 229 W C 1.846 178.182 176.519 -0.307 0.000 1.200 229 W CA 1.268 58.455 57.345 -0.264 0.000 1.297 229 W CB -0.230 29.081 29.460 -0.249 0.000 1.140 229 W HN 0.014 nan 8.180 nan 0.000 0.507 230 R N 0.401 120.566 120.500 -0.558 0.000 2.105 230 R HA -0.154 4.182 4.340 -0.007 0.000 0.239 230 R C 1.552 177.565 176.300 -0.478 0.000 1.135 230 R CA 1.139 56.819 56.100 -0.701 0.000 0.967 230 R CB -1.751 28.229 30.300 -0.534 0.000 0.861 230 R HN 0.218 nan 8.270 nan 0.000 0.442 234 D N 0.257 120.405 120.400 -0.420 0.000 2.249 234 D HA 0.061 4.697 4.640 -0.007 0.000 0.205 234 D C 0.120 176.204 176.300 -0.361 0.000 0.962 234 D CA 0.810 54.600 54.000 -0.351 0.000 0.860 234 D CB -0.032 40.607 40.800 -0.268 0.000 0.955 234 D HN 0.192 nan 8.370 nan 0.000 0.505 235 N N 0.401 118.913 118.700 -0.313 0.000 2.467 235 N HA 0.048 4.784 4.740 -0.007 0.000 0.278 235 N C -0.856 174.558 175.510 -0.159 0.000 1.306 235 N CA -0.274 52.636 53.050 -0.234 0.000 0.905 235 N CB 0.134 38.551 38.487 -0.117 0.000 1.236 235 N HN 0.034 nan 8.380 nan 0.000 0.509 236 H N 0.121 119.101 119.070 -0.151 0.000 2.827 236 H HA -0.150 4.401 4.556 -0.007 0.000 0.330 236 H C 1.307 176.547 175.328 -0.145 0.000 1.236 236 H CA 0.947 56.909 56.048 -0.143 0.000 1.165 236 H CB -1.429 28.252 29.762 -0.135 0.000 1.532 236 H HN 0.657 nan 8.280 nan 0.000 0.434 237 G N -0.264 108.474 108.800 -0.104 0.000 2.176 237 G HA2 -0.354 3.602 3.960 -0.007 0.000 0.253 237 G HA3 -0.354 3.602 3.960 -0.007 0.000 0.253 237 G C 0.439 175.266 174.900 -0.122 0.000 0.979 237 G CA 0.650 45.660 45.100 -0.150 0.000 0.641 237 G HN 0.614 nan 8.290 nan 0.000 0.530 238 K N 0.524 120.895 120.400 -0.049 0.000 2.484 238 K HA 0.300 4.616 4.320 -0.007 0.000 0.280 238 K C 0.091 176.732 176.600 0.069 0.000 1.013 238 K CA -0.320 56.013 56.287 0.076 0.000 1.029 238 K CB -0.020 32.501 32.500 0.036 0.000 0.902 238 K HN 0.221 nan 8.250 nan 0.000 0.481 239 W N 5.813 127.107 121.300 -0.010 0.000 2.315 239 W HA 0.314 4.970 4.660 -0.007 0.000 0.316 239 W C 1.215 177.693 176.519 -0.068 0.000 1.211 239 W CA -0.765 56.562 57.345 -0.031 0.000 1.201 239 W CB 0.525 30.004 29.460 0.033 0.000 1.184 239 W HN 0.630 nan 8.180 nan 0.000 0.544 240 R N 1.361 121.843 120.500 -0.030 0.000 2.115 240 R HA -0.158 4.178 4.340 -0.007 0.000 0.239 240 R C 0.161 176.395 176.300 -0.110 0.000 1.133 240 R CA 1.278 57.206 56.100 -0.287 0.000 0.935 240 R CB -0.782 28.987 30.300 -0.884 0.000 0.853 240 R HN 0.262 nan 8.270 nan 0.000 0.433 241 F N 0.217 120.300 119.950 0.221 0.000 2.525 241 F HA 0.281 4.803 4.527 -0.007 0.000 0.346 241 F C 0.865 176.755 175.800 0.149 0.000 1.072 241 F CA -1.602 56.497 58.000 0.166 0.000 1.033 241 F CB -0.146 38.941 39.000 0.145 0.000 1.324 241 F HN -0.256 nan 8.300 nan 0.000 0.491 242 T N 1.248 115.975 114.554 0.289 0.000 2.933 242 T HA 0.327 4.673 4.350 -0.007 0.000 0.306 242 T C 0.062 174.751 174.700 -0.019 0.000 1.045 242 T CA -0.076 62.080 62.100 0.094 0.000 1.143 242 T CB -0.124 68.777 68.868 0.056 0.000 1.003 242 T HN 0.659 nan 8.240 nan 0.000 0.540 243 S N 2.850 118.382 115.700 -0.280 0.000 2.621 243 S HA 0.587 5.053 4.470 -0.007 0.000 0.302 243 S C -2.958 171.369 174.600 -0.454 0.000 1.093 243 S CA -1.929 55.868 58.200 -0.672 0.000 1.017 243 S CB 1.518 63.605 63.200 -1.856 0.000 1.077 243 S HN 0.326 nan 8.310 nan 0.000 0.517 244 P HA 0.176 nan 4.420 nan 0.000 0.230 244 P C 1.276 178.507 177.300 -0.115 0.000 1.791 244 P CA -0.229 62.800 63.100 -0.117 0.000 1.020 244 P CB -0.476 31.237 31.700 0.022 0.000 1.977 245 T N -1.804 112.612 114.554 -0.231 0.000 2.620 245 T HA -0.358 3.988 4.350 -0.007 0.000 0.267 245 T C 1.605 176.241 174.700 -0.106 0.000 1.044 245 T CA 1.510 63.434 62.100 -0.294 0.000 1.161 245 T CB -1.304 67.156 68.868 -0.680 0.000 0.862 245 T HN 0.361 nan 8.240 nan 0.000 0.438 246 H N 1.646 120.718 119.070 0.004 0.000 2.352 246 H HA -0.070 4.482 4.556 -0.007 0.000 0.299 246 H C 2.973 178.388 175.328 0.145 0.000 1.097 246 H CA 2.116 58.214 56.048 0.083 0.000 1.311 246 H CB -0.875 28.920 29.762 0.055 0.000 1.377 246 H HN 0.735 nan 8.280 nan 0.000 0.504 247 T N -0.885 113.837 114.554 0.281 0.000 2.995 247 T HA -0.032 4.314 4.350 -0.007 0.000 0.269 247 T C 2.220 177.175 174.700 0.426 0.000 1.091 247 T CA 0.903 63.198 62.100 0.325 0.000 1.128 247 T CB -0.719 68.350 68.868 0.335 0.000 0.891 247 T HN 0.058 nan 8.240 nan 0.000 0.492 248 V N 0.904 120.989 119.914 0.285 0.000 2.453 248 V HA 0.022 4.138 4.120 -0.007 0.000 0.247 248 V C 2.569 178.852 176.094 0.315 0.000 1.048 248 V CA 0.944 63.391 62.300 0.245 0.000 1.049 248 V CB -0.631 31.233 31.823 0.069 0.000 0.672 248 V HN 0.335 nan 8.190 nan 0.000 0.457 249 L N 0.486 121.863 121.223 0.258 0.000 2.093 249 L HA -0.037 4.299 4.340 -0.007 0.000 0.208 249 L C 2.589 179.599 176.870 0.233 0.000 1.085 249 L CA 2.098 57.067 54.840 0.215 0.000 0.755 249 L CB -1.224 40.947 42.059 0.187 0.000 0.904 249 L HN 0.282 nan 8.230 nan 0.000 0.435 250 A N -1.229 121.759 122.820 0.279 0.000 1.902 250 A HA -0.260 4.056 4.320 -0.007 0.000 0.217 250 A C 2.276 180.034 177.584 0.290 0.000 1.181 250 A CA 1.528 53.722 52.037 0.261 0.000 0.623 250 A CB -0.958 18.201 19.000 0.265 0.000 0.818 250 A HN 0.368 nan 8.150 nan 0.000 0.443 251 F N 1.010 121.108 119.950 0.247 0.000 2.171 251 F HA -0.079 4.444 4.527 -0.007 0.000 0.300 251 F C 2.502 178.407 175.800 0.175 0.000 1.090 251 F CA 0.936 59.093 58.000 0.261 0.000 1.293 251 F CB -0.413 38.875 39.000 0.480 0.000 1.013 251 F HN 0.250 nan 8.300 nan 0.000 0.486 252 A N -0.380 122.549 122.820 0.181 0.000 1.902 252 A HA -0.254 4.062 4.320 -0.007 0.000 0.217 252 A C 2.093 179.655 177.584 -0.037 0.000 1.181 252 A CA 1.772 53.828 52.037 0.031 0.000 0.623 252 A CB -0.929 18.118 19.000 0.078 0.000 0.818 252 A HN 0.480 nan 8.150 nan 0.000 0.443 253 Q N -0.080 119.732 119.800 0.021 0.000 2.119 253 Q HA 0.004 4.340 4.340 -0.007 0.000 0.201 253 Q C 2.005 177.986 176.000 -0.031 0.000 0.972 253 Q CA 2.043 57.853 55.803 0.012 0.000 0.847 253 Q CB -0.638 28.138 28.738 0.063 0.000 0.903 253 Q HN 0.546 nan 8.270 nan 0.000 0.433 254 A N 0.112 122.899 122.820 -0.055 0.000 1.933 254 A HA -0.127 4.189 4.320 -0.007 0.000 0.218 254 A C 2.100 179.571 177.584 -0.188 0.000 1.175 254 A CA 1.373 53.352 52.037 -0.097 0.000 0.628 254 A CB -0.726 18.220 19.000 -0.089 0.000 0.814 254 A HN 0.457 nan 8.150 nan 0.000 0.444 255 L N -0.905 120.136 121.223 -0.303 0.000 2.093 255 L HA -0.187 4.149 4.340 -0.007 0.000 0.208 255 L C 2.583 179.361 176.870 -0.154 0.000 1.085 255 L CA 1.585 56.255 54.840 -0.284 0.000 0.755 255 L CB -0.401 41.462 42.059 -0.326 0.000 0.904 255 L HN 0.368 nan 8.230 nan 0.000 0.435 256 K N 0.047 120.381 120.400 -0.109 0.000 2.057 256 K HA -0.188 4.128 4.320 -0.007 0.000 0.207 256 K C 1.953 178.520 176.600 -0.055 0.000 1.049 256 K CA 1.412 57.658 56.287 -0.067 0.000 0.931 256 K CB -0.054 32.420 32.500 -0.043 0.000 0.714 256 K HN 0.347 nan 8.250 nan 0.000 0.440 257 E N 0.569 120.739 120.200 -0.049 0.000 2.208 257 E HA -0.151 4.195 4.350 -0.007 0.000 0.193 257 E C 1.848 178.422 176.600 -0.043 0.000 0.988 257 E CA 0.373 56.756 56.400 -0.029 0.000 0.828 257 E CB 0.060 29.758 29.700 -0.004 0.000 0.763 257 E HN 0.096 nan 8.360 nan 0.000 0.478 258 L N 0.921 122.098 121.223 -0.076 0.000 2.027 258 L HA -0.076 4.259 4.340 -0.007 0.000 0.206 258 L C 2.167 178.986 176.870 -0.084 0.000 1.074 258 L CA 1.993 56.776 54.840 -0.094 0.000 0.745 258 L CB -0.656 41.323 42.059 -0.134 0.000 0.898 258 L HN 0.011 nan 8.230 nan 0.000 0.433 259 A N -0.548 122.224 122.820 -0.079 0.000 1.902 259 A HA -0.241 4.075 4.320 -0.007 0.000 0.217 259 A C 2.349 179.905 177.584 -0.047 0.000 1.181 259 A CA 1.873 53.872 52.037 -0.064 0.000 0.623 259 A CB -0.642 18.322 19.000 -0.060 0.000 0.818 259 A HN 0.413 nan 8.150 nan 0.000 0.443 260 K N 0.279 120.656 120.400 -0.038 0.000 2.152 260 K HA -0.157 4.158 4.320 -0.007 0.000 0.206 260 K C 1.868 178.457 176.600 -0.019 0.000 1.048 260 K CA 1.878 58.150 56.287 -0.024 0.000 0.933 260 K CB -0.246 32.244 32.500 -0.016 0.000 0.721 260 K HN 0.656 nan 8.250 nan 0.000 0.447 261 E N -1.649 118.537 120.200 -0.023 0.000 2.208 261 E HA -0.061 4.284 4.350 -0.007 0.000 0.193 261 E C 0.401 176.984 176.600 -0.029 0.000 0.988 261 E CA 0.943 57.334 56.400 -0.016 0.000 0.828 261 E CB 0.120 29.805 29.700 -0.026 0.000 0.763 261 E HN 0.431 nan 8.360 nan 0.000 0.478 262 G N -0.619 108.157 108.800 -0.041 0.000 2.155 262 G HA2 0.008 3.964 3.960 -0.007 0.000 0.130 262 G HA3 0.008 3.964 3.960 -0.007 0.000 0.130 262 G C 0.504 175.371 174.900 -0.055 0.000 1.027 262 G CA -0.167 44.909 45.100 -0.040 0.000 0.705 262 G HN 0.797 nan 8.290 nan 0.000 0.496 263 G N -1.620 107.136 108.800 -0.073 0.000 2.725 263 G HA2 0.045 4.001 3.960 -0.007 0.000 0.220 263 G HA3 0.045 4.001 3.960 -0.007 0.000 0.220 263 G C 0.994 175.828 174.900 -0.109 0.000 1.357 263 G CA 0.125 45.171 45.100 -0.090 0.000 0.866 263 G HN 1.232 nan 8.290 nan 0.000 0.548 264 V N 0.845 120.685 119.914 -0.122 0.000 2.392 264 V HA -0.108 4.008 4.120 -0.007 0.000 0.249 264 V C 3.441 179.491 176.094 -0.073 0.000 1.059 264 V CA 3.509 65.733 62.300 -0.128 0.000 1.051 264 V CB -1.460 30.277 31.823 -0.144 0.000 0.658 264 V HN 1.771 nan 8.190 nan 0.000 0.455 265 A N 0.141 122.930 122.820 -0.052 0.000 1.883 265 A HA -0.194 4.122 4.320 -0.007 0.000 0.217 265 A C 2.440 180.030 177.584 0.011 0.000 1.186 265 A CA 2.472 54.506 52.037 -0.004 0.000 0.624 265 A CB -0.874 18.119 19.000 -0.012 0.000 0.822 265 A HN 0.599 nan 8.150 nan 0.000 0.444 266 A N -0.666 122.133 122.820 -0.036 0.000 1.898 266 A HA -0.107 4.209 4.320 -0.007 0.000 0.216 266 A C 2.237 179.753 177.584 -0.114 0.000 1.181 266 A CA 1.748 53.754 52.037 -0.052 0.000 0.620 266 A CB -0.452 18.519 19.000 -0.049 0.000 0.819 266 A HN 0.560 nan 8.150 nan 0.000 0.442 267 R N -1.120 119.269 120.500 -0.184 0.000 2.081 267 R HA -0.185 4.151 4.340 -0.007 0.000 0.235 267 R C 2.254 178.278 176.300 -0.460 0.000 1.131 267 R CA 1.687 57.544 56.100 -0.405 0.000 0.960 267 R CB -0.557 29.463 30.300 -0.466 0.000 0.856 267 R HN 0.796 nan 8.270 nan 0.000 0.436 268 H N -0.190 118.705 119.070 -0.291 0.000 2.352 268 H HA -0.182 4.370 4.556 -0.007 0.000 0.299 268 H C 1.891 177.182 175.328 -0.060 0.000 1.097 268 H CA 2.054 58.023 56.048 -0.132 0.000 1.311 268 H CB 0.201 29.928 29.762 -0.058 0.000 1.377 268 H HN 0.261 nan 8.280 nan 0.000 0.504 269 Q N 1.239 120.961 119.800 -0.130 0.000 2.061 269 Q HA -0.153 4.183 4.340 -0.007 0.000 0.204 269 Q C 2.610 178.535 176.000 -0.125 0.000 0.984 269 Q CA 1.707 57.427 55.803 -0.138 0.000 0.846 269 Q CB -0.443 28.270 28.738 -0.042 0.000 0.902 269 Q HN 0.327 nan 8.270 nan 0.000 0.421 270 R N -1.036 119.392 120.500 -0.120 0.000 2.073 270 R HA -0.155 4.181 4.340 -0.007 0.000 0.234 270 R C 2.321 178.636 176.300 0.025 0.000 1.134 270 R CA 1.738 57.795 56.100 -0.072 0.000 0.952 270 R CB -0.562 29.650 30.300 -0.146 0.000 0.850 270 R HN 0.521 nan 8.270 nan 0.000 0.433 271 Y N 0.980 121.197 120.300 -0.139 0.000 2.097 271 Y HA -0.326 4.220 4.550 -0.007 0.000 0.282 271 Y C 2.798 178.617 175.900 -0.134 0.000 1.152 271 Y CA 1.392 59.415 58.100 -0.128 0.000 1.136 271 Y CB -0.158 38.243 38.460 -0.097 0.000 0.975 271 Y HN 0.361 nan 8.280 nan 0.000 0.498 272 Q N 0.193 119.962 119.800 -0.052 0.000 2.224 272 Q HA -0.242 4.094 4.340 -0.007 0.000 0.203 272 Q C 1.927 177.907 176.000 -0.033 0.000 0.970 272 Q CA 1.409 57.163 55.803 -0.083 0.000 0.865 272 Q CB -0.343 28.272 28.738 -0.205 0.000 0.922 272 Q HN 0.313 nan 8.270 nan 0.000 0.445 273 Q N 1.311 121.091 119.800 -0.033 0.000 2.119 273 Q HA -0.127 4.209 4.340 -0.007 0.000 0.201 273 Q C 1.514 177.528 176.000 0.024 0.000 0.972 273 Q CA 1.855 57.658 55.803 -0.000 0.000 0.847 273 Q CB -0.113 28.626 28.738 0.001 0.000 0.903 273 Q HN 0.443 nan 8.270 nan 0.000 0.433 274 N N -0.054 118.664 118.700 0.030 0.000 2.058 274 N HA -0.174 4.562 4.740 -0.007 0.000 0.191 274 N C 1.503 177.034 175.510 0.035 0.000 1.037 274 N CA 1.308 54.379 53.050 0.035 0.000 0.848 274 N CB -0.413 38.090 38.487 0.027 0.000 1.021 274 N HN 0.338 nan 8.380 nan 0.000 0.422 275 Q N 1.272 121.086 119.800 0.024 0.000 2.061 275 Q HA -0.078 4.258 4.340 -0.007 0.000 0.204 275 Q C 1.938 177.979 176.000 0.068 0.000 0.984 275 Q CA 1.381 57.202 55.803 0.031 0.000 0.846 275 Q CB -0.040 28.702 28.738 0.007 0.000 0.902 275 Q HN 0.365 nan 8.270 nan 0.000 0.421 276 R N -0.532 120.006 120.500 0.063 0.000 2.081 276 R HA -0.049 4.287 4.340 -0.007 0.000 0.235 276 R C 2.602 178.951 176.300 0.081 0.000 1.131 276 R CA 1.462 57.609 56.100 0.078 0.000 0.960 276 R CB -0.165 30.167 30.300 0.054 0.000 0.856 276 R HN 0.138 nan 8.270 nan 0.000 0.436 277 S N 1.191 116.930 115.700 0.064 0.000 2.368 277 S HA -0.122 4.344 4.470 -0.007 0.000 0.225 277 S C 1.791 176.435 174.600 0.072 0.000 1.030 277 S CA 0.949 59.186 58.200 0.061 0.000 0.999 277 S CB -0.216 63.014 63.200 0.050 0.000 0.844 277 S HN 0.169 nan 8.310 nan 0.000 0.459 278 L N 1.980 123.251 121.223 0.080 0.000 1.994 278 L HA -0.049 4.287 4.340 -0.007 0.000 0.208 278 L C 2.191 179.157 176.870 0.160 0.000 1.071 278 L CA 1.664 56.560 54.840 0.093 0.000 0.745 278 L CB -0.826 41.297 42.059 0.107 0.000 0.892 278 L HN 0.124 nan 8.230 nan 0.000 0.431 279 V N 0.282 120.324 119.914 0.214 0.000 2.287 279 V HA -0.328 3.788 4.120 -0.007 0.000 0.248 279 V C 2.830 179.060 176.094 0.226 0.000 1.053 279 V CA 1.786 64.260 62.300 0.291 0.000 1.027 279 V CB -1.485 30.483 31.823 0.242 0.000 0.646 279 V HN 0.642 nan 8.190 nan 0.000 0.447 280 A N 0.151 123.063 122.820 0.153 0.000 1.883 280 A HA 0.029 4.345 4.320 -0.007 0.000 0.217 280 A C 1.736 179.389 177.584 0.114 0.000 1.186 280 A CA 1.534 53.643 52.037 0.120 0.000 0.624 280 A CB -1.254 17.798 19.000 0.086 0.000 0.822 280 A HN 0.590 nan 8.150 nan 0.000 0.444 284 A N 1.072 123.975 122.820 0.139 0.000 2.067 284 A HA 0.063 4.379 4.320 -0.007 0.000 0.219 284 A C 1.586 179.226 177.584 0.092 0.000 1.158 284 A CA 0.907 53.001 52.037 0.095 0.000 0.661 284 A CB -0.226 18.819 19.000 0.075 0.000 0.801 284 A HN 0.151 nan 8.150 nan 0.000 0.452 285 L N -1.473 119.842 121.223 0.154 0.000 2.628 285 L HA 0.255 4.591 4.340 -0.007 0.000 0.229 285 L C 1.560 178.454 176.870 0.039 0.000 1.137 285 L CA 0.506 55.435 54.840 0.148 0.000 0.909 285 L CB 0.028 42.270 42.059 0.304 0.000 1.137 285 L HN 0.545 nan 8.230 nan 0.000 0.470 286 G N -0.401 108.423 108.800 0.040 0.000 2.175 286 G HA2 -0.283 3.673 3.960 -0.007 0.000 0.244 286 G HA3 -0.283 3.673 3.960 -0.007 0.000 0.244 286 G C 0.117 174.951 174.900 -0.110 0.000 0.982 286 G CA -0.460 44.593 45.100 -0.079 0.000 0.641 286 G HN 0.170 nan 8.290 nan 0.000 0.527 287 F N 1.468 121.495 119.950 0.128 0.000 2.371 287 F HA 0.572 5.095 4.527 -0.007 0.000 0.329 287 F C 0.743 176.698 175.800 0.258 0.000 1.107 287 F CA -0.620 57.501 58.000 0.200 0.000 1.137 287 F CB 0.863 39.975 39.000 0.186 0.000 1.214 287 F HN -0.075 nan 8.300 nan 0.000 0.536 288 N N 0.133 119.136 118.700 0.505 0.000 2.284 288 N HA 0.253 4.989 4.740 -0.007 0.000 0.300 288 N C -0.797 174.980 175.510 0.444 0.000 1.047 288 N CA -0.554 52.745 53.050 0.414 0.000 0.821 288 N CB 1.949 40.613 38.487 0.296 0.000 1.337 288 N HN 0.592 nan 8.380 nan 0.000 0.482 289 T N -1.125 113.578 114.554 0.248 0.000 2.913 289 T HA 0.142 4.488 4.350 -0.007 0.000 0.297 289 T C 1.452 176.115 174.700 -0.062 0.000 1.029 289 T CA -0.609 61.439 62.100 -0.087 0.000 1.104 289 T CB 1.027 69.844 68.868 -0.085 0.000 0.964 289 T HN 0.337 nan 8.240 nan 0.000 0.532 290 L N 1.597 122.573 121.223 -0.412 0.000 2.056 290 L HA 0.253 4.589 4.340 -0.007 0.000 0.207 290 L C 0.259 177.041 176.870 -0.146 0.000 1.078 290 L CA 1.623 56.126 54.840 -0.561 0.000 0.749 290 L CB -0.615 41.073 42.059 -0.617 0.000 0.901 290 L HN 0.605 nan 8.230 nan 0.000 0.433 291 L N -0.040 121.135 121.223 -0.080 0.000 2.334 291 L HA 0.381 4.717 4.340 -0.007 0.000 0.270 291 L C -0.167 176.810 176.870 0.177 0.000 1.018 291 L CA -0.557 54.321 54.840 0.063 0.000 0.811 291 L CB 0.909 43.013 42.059 0.076 0.000 1.271 291 L HN 0.018 nan 8.230 nan 0.000 0.443 292 D N 0.484 120.920 120.400 0.059 0.000 2.339 292 D HA 0.042 4.678 4.640 -0.007 0.000 0.245 292 D C 0.384 176.466 176.300 -0.363 0.000 1.115 292 D CA -0.283 53.681 54.000 -0.061 0.000 0.917 292 D CB 1.031 41.806 40.800 -0.042 0.000 1.192 292 D HN 0.456 nan 8.370 nan 0.000 0.428 293 D N 0.664 120.733 120.400 -0.553 0.000 2.149 293 D HA -0.203 4.433 4.640 -0.007 0.000 0.194 293 D C 1.580 177.594 176.300 -0.477 0.000 1.001 293 D CA 1.038 54.529 54.000 -0.848 0.000 0.849 293 D CB 0.082 40.668 40.800 -0.357 0.000 0.939 293 D HN 0.486 nan 8.370 nan 0.000 0.449 294 E N -0.003 120.065 120.200 -0.221 0.000 2.219 294 E HA -0.156 4.190 4.350 -0.007 0.000 0.198 294 E C 1.820 178.399 176.600 -0.035 0.000 0.998 294 E CA 0.617 56.964 56.400 -0.089 0.000 0.818 294 E CB -0.020 29.652 29.700 -0.046 0.000 0.741 294 E HN 0.366 nan 8.360 nan 0.000 0.477 295 L N 0.108 121.317 121.223 -0.023 0.000 2.607 295 L HA 0.085 4.421 4.340 -0.007 0.000 0.228 295 L C 0.407 177.371 176.870 0.158 0.000 1.123 295 L CA -0.338 54.543 54.840 0.068 0.000 0.890 295 L CB -0.090 42.011 42.059 0.069 0.000 1.103 295 L HN -0.053 nan 8.230 nan 0.000 0.468 296 H N 0.981 120.037 119.070 -0.023 0.000 2.871 296 H HA 0.140 4.692 4.556 -0.008 0.000 0.355 296 H C 0.598 175.913 175.328 -0.021 0.000 1.092 296 H CA -0.483 55.541 56.048 -0.040 0.000 1.420 296 H CB 0.664 30.400 29.762 -0.043 0.000 1.400 296 H HN 0.111 nan 8.280 nan 0.000 0.604 297 S N 2.844 118.576 115.700 0.054 0.000 2.681 297 S HA 0.405 4.871 4.470 -0.007 0.000 0.299 297 S C -2.261 172.343 174.600 0.007 0.000 1.113 297 S CA -1.513 56.696 58.200 0.014 0.000 1.013 297 S CB 2.580 65.749 63.200 -0.053 0.000 1.076 297 S HN 0.493 nan 8.310 nan 0.000 0.534 298 P HA 0.265 nan 4.420 nan 0.000 0.249 298 P C 0.677 177.947 177.300 -0.050 0.000 1.583 298 P CA -0.099 63.011 63.100 0.017 0.000 0.988 298 P CB -0.473 31.263 31.700 0.059 0.000 1.530 299 I N -3.485 117.021 120.570 -0.108 0.000 4.433 299 I HA 0.457 4.623 4.170 -0.007 0.000 0.322 299 I C 0.259 176.258 176.117 -0.197 0.000 1.284 299 I CA -0.159 61.012 61.300 -0.214 0.000 1.269 299 I CB 0.894 38.776 38.000 -0.195 0.000 1.219 299 I HN -0.235 nan 8.210 nan 0.000 0.436 300 I N 0.627 121.107 120.570 -0.151 0.000 2.842 300 I HA 0.458 4.624 4.170 -0.007 0.000 0.297 300 I C -1.557 174.455 176.117 -0.175 0.000 1.380 300 I CA -0.185 61.038 61.300 -0.128 0.000 1.018 300 I CB 2.472 40.406 38.000 -0.109 0.000 1.311 300 I HN -0.012 nan 8.210 nan 0.000 0.439 301 T N 5.259 119.709 114.554 -0.174 0.000 2.886 301 T HA 0.730 5.076 4.350 -0.007 0.000 0.292 301 T C -0.766 173.658 174.700 -0.459 0.000 1.012 301 T CA -0.504 61.351 62.100 -0.408 0.000 0.982 301 T CB 1.702 70.261 68.868 -0.514 0.000 1.018 301 T HN 0.663 nan 8.240 nan 0.000 0.451 302 A N 2.732 125.183 122.820 -0.616 0.000 2.292 302 A HA 0.842 5.157 4.320 -0.007 0.000 0.319 302 A C -1.058 176.007 177.584 -0.865 0.000 1.206 302 A CA -0.530 51.179 52.037 -0.545 0.000 0.835 302 A CB 0.099 18.871 19.000 -0.380 0.000 1.164 302 A HN 0.684 nan 8.150 nan 0.000 0.505 303 F N 0.477 120.038 119.950 -0.649 0.000 2.522 303 F HA 0.468 4.990 4.527 -0.008 0.000 0.324 303 F C -0.205 175.288 175.800 -0.511 0.000 1.077 303 F CA -0.518 57.119 58.000 -0.604 0.000 0.944 303 F CB 1.269 39.797 39.000 -0.787 0.000 1.175 303 F HN 0.543 nan 8.300 nan 0.000 0.468 304 Y N 0.861 121.174 120.300 0.021 0.000 2.497 304 Y HA 0.153 4.704 4.550 0.001 0.000 0.334 304 Y C 0.874 176.867 175.900 0.156 0.000 1.199 304 Y CA 0.169 58.298 58.100 0.049 0.000 1.425 304 Y CB 0.493 38.982 38.460 0.049 0.000 1.291 304 Y HN 0.471 nan 8.280 nan 0.000 0.562 305 S N 5.874 121.757 115.700 0.305 0.000 2.549 305 S HA 0.143 4.609 4.470 -0.007 0.000 0.279 305 S C -2.254 172.259 174.600 -0.146 0.000 1.321 305 S CA -1.284 57.022 58.200 0.178 0.000 1.054 305 S CB 0.186 63.511 63.200 0.209 0.000 0.899 305 S HN 0.391 nan 8.310 nan 0.000 0.497 306 P HA 0.080 nan 4.420 nan 0.000 0.267 306 P C -0.032 177.000 177.300 -0.446 0.000 1.200 306 P CA -0.048 62.711 63.100 -0.568 0.000 0.772 306 P CB 0.591 31.723 31.700 -0.948 0.000 0.855 307 E N -0.277 119.770 120.200 -0.255 0.000 2.371 307 E HA -0.061 4.285 4.350 -0.007 0.000 0.194 307 E C 0.564 177.084 176.600 -0.133 0.000 1.012 307 E CA 0.024 56.335 56.400 -0.148 0.000 0.860 307 E CB -0.043 29.597 29.700 -0.100 0.000 0.811 307 E HN 0.527 nan 8.360 nan 0.000 0.502 308 D N 1.645 121.928 120.400 -0.195 0.000 2.581 308 D HA -0.060 4.576 4.640 -0.007 0.000 0.238 308 D C -1.646 174.609 176.300 -0.075 0.000 1.145 308 D CA -1.214 52.716 54.000 -0.118 0.000 0.866 308 D CB 1.041 41.766 40.800 -0.126 0.000 1.151 308 D HN -0.114 nan 8.370 nan 0.000 0.500 309 P HA -0.168 nan 4.420 nan 0.000 0.220 309 P C 1.059 178.381 177.300 0.037 0.000 1.144 309 P CA 1.032 64.141 63.100 0.015 0.000 0.800 309 P CB 0.150 31.863 31.700 0.021 0.000 0.772 310 Q N -1.696 118.135 119.800 0.051 0.000 2.398 310 Q HA -0.078 4.258 4.340 -0.007 0.000 0.204 310 Q C 0.288 176.352 176.000 0.107 0.000 0.932 310 Q CA -0.177 55.694 55.803 0.112 0.000 0.916 310 Q CB -0.207 28.640 28.738 0.182 0.000 1.024 310 Q HN 0.203 nan 8.270 nan 0.000 0.504 311 Y N 2.002 122.181 120.300 -0.202 0.000 2.610 311 Y HA 0.060 4.608 4.550 -0.004 0.000 0.332 311 Y C -0.767 175.081 175.900 -0.086 0.000 1.201 311 Y CA 0.273 58.142 58.100 -0.386 0.000 1.465 311 Y CB 0.421 38.390 38.460 -0.818 0.000 1.283 311 Y HN -0.065 nan 8.280 nan 0.000 0.563 312 R N 7.062 127.046 120.500 -0.860 0.000 2.533 312 R HA 0.097 4.432 4.340 -0.007 0.000 0.288 312 R C -0.023 175.859 176.300 -0.697 0.000 1.039 312 R CA -0.765 54.995 56.100 -0.567 0.000 0.909 312 R CB 0.724 30.942 30.300 -0.135 0.000 1.195 312 R HN 0.928 nan 8.270 nan 0.000 0.438 313 F N 2.569 122.185 119.950 -0.557 0.000 2.171 313 F HA -0.276 4.247 4.527 -0.007 0.000 0.300 313 F C 2.058 177.861 175.800 0.004 0.000 1.090 313 F CA 2.334 60.252 58.000 -0.137 0.000 1.293 313 F CB 0.295 39.325 39.000 0.051 0.000 1.013 313 F HN 0.616 nan 8.300 nan 0.000 0.486 314 S N -0.227 115.444 115.700 -0.047 0.000 2.370 314 S HA -0.235 4.231 4.470 -0.007 0.000 0.226 314 S C 1.888 176.440 174.600 -0.079 0.000 1.033 314 S CA 1.466 59.613 58.200 -0.088 0.000 1.011 314 S CB -0.678 62.508 63.200 -0.024 0.000 0.852 314 S HN 0.488 nan 8.310 nan 0.000 0.457 315 E N 0.645 120.816 120.200 -0.049 0.000 2.072 315 E HA 0.059 4.405 4.350 -0.007 0.000 0.190 315 E C 1.748 178.435 176.600 0.146 0.000 0.982 315 E CA 0.687 57.074 56.400 -0.020 0.000 0.803 315 E CB -0.559 29.052 29.700 -0.148 0.000 0.755 315 E HN 0.727 nan 8.360 nan 0.000 0.453 316 F N 0.449 120.432 119.950 0.054 0.000 2.095 316 F HA -0.337 4.187 4.527 -0.006 0.000 0.298 316 F C 2.509 178.254 175.800 -0.091 0.000 1.104 316 F CA 1.302 59.383 58.000 0.136 0.000 1.232 316 F CB -0.146 38.943 39.000 0.150 0.000 0.987 316 F HN 0.057 nan 8.300 nan 0.000 0.475 317 Y N 1.189 121.174 120.300 -0.524 0.000 2.145 317 Y HA -0.249 4.296 4.550 -0.008 0.000 0.286 317 Y C 2.747 178.428 175.900 -0.365 0.000 1.145 317 Y CA 2.050 59.740 58.100 -0.683 0.000 1.148 317 Y CB -0.612 37.243 38.460 -1.007 0.000 0.981 317 Y HN -0.042 nan 8.280 nan 0.000 0.507 318 R N 0.380 120.821 120.500 -0.099 0.000 2.075 318 R HA -0.127 4.208 4.340 -0.007 0.000 0.232 318 R C 2.304 178.520 176.300 -0.139 0.000 1.126 318 R CA 1.593 57.627 56.100 -0.110 0.000 0.963 318 R CB -0.156 30.135 30.300 -0.015 0.000 0.858 318 R HN 0.375 nan 8.270 nan 0.000 0.435 319 R N 0.135 120.594 120.500 -0.068 0.000 2.148 319 R HA -0.063 4.273 4.340 -0.007 0.000 0.227 319 R C 2.313 178.586 176.300 -0.045 0.000 1.103 319 R CA 0.858 56.951 56.100 -0.012 0.000 0.983 319 R CB -0.154 30.204 30.300 0.098 0.000 0.874 319 R HN 0.284 nan 8.270 nan 0.000 0.451 320 L N 0.684 121.806 121.223 -0.167 0.000 2.068 320 L HA -0.102 4.234 4.340 -0.007 0.000 0.204 320 L C 2.654 179.439 176.870 -0.141 0.000 1.076 320 L CA 1.137 55.867 54.840 -0.182 0.000 0.753 320 L CB -0.337 41.476 42.059 -0.410 0.000 0.910 320 L HN 0.117 nan 8.230 nan 0.000 0.439 321 K N 0.574 120.763 120.400 -0.351 0.000 2.063 321 K HA -0.280 4.036 4.320 -0.007 0.000 0.208 321 K C 1.983 178.506 176.600 -0.129 0.000 1.048 321 K CA 1.801 57.837 56.287 -0.418 0.000 0.928 321 K CB -0.049 32.036 32.500 -0.692 0.000 0.713 321 K HN 0.242 nan 8.250 nan 0.000 0.442 322 E N 0.410 120.572 120.200 -0.063 0.000 2.209 322 E HA -0.231 4.115 4.350 -0.007 0.000 0.196 322 E C 1.467 178.116 176.600 0.083 0.000 0.993 322 E CA 1.267 57.693 56.400 0.044 0.000 0.819 322 E CB 0.136 29.844 29.700 0.015 0.000 0.745 322 E HN 0.446 nan 8.360 nan 0.000 0.477 323 Q N -1.388 118.466 119.800 0.090 0.000 2.360 323 Q HA 0.111 4.447 4.340 -0.007 0.000 0.202 323 Q C 0.720 176.803 176.000 0.138 0.000 0.915 323 Q CA 0.403 56.297 55.803 0.151 0.000 0.943 323 Q CB 1.012 29.878 28.738 0.212 0.000 1.064 323 Q HN 0.455 nan 8.270 nan 0.000 0.511 324 G N 0.387 109.226 108.800 0.066 0.000 2.144 324 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.218 324 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.218 324 G C -0.411 174.184 174.900 -0.508 0.000 0.988 324 G CA -0.531 44.488 45.100 -0.134 0.000 0.659 324 G HN 0.219 nan 8.290 nan 0.000 0.522 325 F N 0.053 119.966 119.950 -0.062 0.000 2.518 325 F HA 0.639 5.162 4.527 -0.006 0.000 0.323 325 F C 0.144 175.777 175.800 -0.280 0.000 1.129 325 F CA -1.135 56.791 58.000 -0.124 0.000 0.920 325 F CB 2.450 41.379 39.000 -0.117 0.000 1.160 325 F HN -0.025 nan 8.300 nan 0.000 0.440 326 V N 5.465 125.319 119.914 -0.101 0.000 2.347 326 V HA 0.448 4.564 4.120 -0.007 0.000 0.280 326 V C 0.358 176.468 176.094 0.025 0.000 1.021 326 V CA -0.667 61.505 62.300 -0.213 0.000 0.847 326 V CB 0.831 32.561 31.823 -0.155 0.000 0.990 326 V HN 0.671 nan 8.190 nan 0.000 0.444 327 I N 2.119 122.724 120.570 0.058 0.000 3.830 327 I HA 0.668 4.833 4.170 -0.007 0.000 0.272 327 I C -0.955 175.541 176.117 0.633 0.000 1.333 327 I CA -0.934 60.538 61.300 0.287 0.000 1.006 327 I CB 1.335 39.446 38.000 0.185 0.000 1.472 327 I HN 0.443 nan 8.210 nan 0.000 0.604 328 Y N 0.736 121.296 120.300 0.432 0.000 2.512 328 Y HA 0.520 5.065 4.550 -0.008 0.000 0.348 328 Y C -2.492 173.580 175.900 0.287 0.000 0.990 328 Y CA -2.277 56.047 58.100 0.373 0.000 1.033 328 Y CB 2.599 41.179 38.460 0.201 0.000 1.259 328 Y HN 0.378 nan 8.280 nan 0.000 0.461 329 P HA 0.178 nan 4.420 nan 0.000 0.274 329 P C -0.674 176.465 177.300 -0.269 0.000 1.246 329 P CA -0.138 62.500 63.100 -0.769 0.000 0.795 329 P CB 1.093 32.250 31.700 -0.905 0.000 1.006 330 G N 0.861 109.519 108.800 -0.236 0.000 2.388 330 G HA2 0.420 4.376 3.960 -0.007 0.000 0.330 330 G HA3 0.420 4.376 3.960 -0.007 0.000 0.330 330 G C -0.430 174.403 174.900 -0.112 0.000 1.142 330 G CA -0.327 44.718 45.100 -0.091 0.000 0.908 330 G HN 0.348 nan 8.290 nan 0.000 0.473 331 K N 2.757 123.110 120.400 -0.079 0.000 3.163 331 K HA 0.288 4.603 4.320 -0.007 0.000 0.186 331 K C -0.532 176.022 176.600 -0.076 0.000 1.111 331 K CA -0.328 55.910 56.287 -0.082 0.000 0.918 331 K CB 0.775 33.226 32.500 -0.081 0.000 1.059 331 K HN 0.262 nan 8.250 nan 0.000 0.558 332 V N 1.441 121.312 119.914 -0.073 0.000 2.432 332 V HA 0.100 4.216 4.120 -0.007 0.000 0.275 332 V C 1.798 177.860 176.094 -0.054 0.000 1.043 332 V CA -0.079 62.178 62.300 -0.072 0.000 0.925 332 V CB 1.442 33.211 31.823 -0.090 0.000 0.985 332 V HN 0.523 nan 8.190 nan 0.000 0.466 333 S N 3.198 118.866 115.700 -0.053 0.000 2.351 333 S HA -0.220 4.246 4.470 -0.007 0.000 0.220 333 S C 1.397 175.983 174.600 -0.022 0.000 1.035 333 S CA 1.824 60.000 58.200 -0.040 0.000 1.031 333 S CB -0.085 63.090 63.200 -0.043 0.000 0.928 333 S HN 0.831 nan 8.310 nan 0.000 0.433 334 Q N 0.645 120.435 119.800 -0.017 0.000 2.526 334 Q HA 0.418 4.754 4.340 -0.007 0.000 0.353 334 Q C -0.973 175.043 176.000 0.027 0.000 0.977 334 Q CA -0.327 55.478 55.803 0.004 0.000 1.027 334 Q CB 0.001 28.742 28.738 0.005 0.000 1.272 334 Q HN 0.365 nan 8.270 nan 0.000 0.420 335 S N 0.215 115.931 115.700 0.025 0.000 2.709 335 S HA 0.016 4.482 4.470 -0.007 0.000 0.305 335 S C -2.146 172.479 174.600 0.041 0.000 0.974 335 S CA -0.844 57.394 58.200 0.064 0.000 0.837 335 S CB 1.116 64.346 63.200 0.050 0.000 1.032 335 S HN 0.406 nan 8.310 nan 0.000 0.461 336 D N 3.230 123.687 120.400 0.096 0.000 2.365 336 D HA 0.530 5.166 4.640 -0.007 0.000 0.237 336 D C -0.299 176.065 176.300 0.106 0.000 1.190 336 D CA 0.188 54.244 54.000 0.093 0.000 0.867 336 D CB 0.095 40.966 40.800 0.119 0.000 1.050 336 D HN 0.557 nan 8.370 nan 0.000 0.491 337 C N 3.161 122.486 119.300 0.042 0.000 3.108 337 C HA 0.779 5.235 4.460 -0.007 0.000 0.321 337 C C -0.595 174.464 174.990 0.115 0.000 1.357 337 C CA -0.851 58.168 59.018 0.003 0.000 1.562 337 C CB 1.241 28.867 27.740 -0.189 0.000 2.003 337 C HN 0.591 nan 8.230 nan 0.000 0.460 338 F N -0.479 119.544 119.950 0.122 0.000 2.613 338 F HA 0.879 5.403 4.527 -0.006 0.000 0.314 338 F C -0.658 175.279 175.800 0.228 0.000 1.075 338 F CA -1.127 56.963 58.000 0.150 0.000 0.945 338 F CB 1.009 40.255 39.000 0.410 0.000 1.310 338 F HN 0.427 nan 8.300 nan 0.000 0.467 339 R N 1.635 122.397 120.500 0.436 0.000 2.854 339 R HA 0.803 5.139 4.340 -0.007 0.000 0.271 339 R C -1.531 175.049 176.300 0.467 0.000 0.996 339 R CA -1.081 55.211 56.100 0.319 0.000 0.961 339 R CB 2.651 33.073 30.300 0.204 0.000 1.182 339 R HN 0.778 nan 8.270 nan 0.000 0.479 340 I N 1.292 122.072 120.570 0.350 0.000 2.503 340 I HA 0.281 4.447 4.170 -0.007 0.000 0.282 340 I C 0.225 176.426 176.117 0.140 0.000 1.059 340 I CA -0.605 60.864 61.300 0.282 0.000 1.081 340 I CB 2.061 40.241 38.000 0.300 0.000 1.210 340 I HN 0.714 nan 8.210 nan 0.000 0.450 341 G N 3.873 112.709 108.800 0.060 0.000 2.537 341 G HA2 0.251 4.207 3.960 -0.007 0.000 0.273 341 G HA3 0.251 4.207 3.960 -0.007 0.000 0.273 341 G C 0.252 175.117 174.900 -0.058 0.000 1.189 341 G CA -0.453 44.620 45.100 -0.044 0.000 0.881 341 G HN 0.818 nan 8.290 nan 0.000 0.535 342 N N -0.245 118.366 118.700 -0.148 0.000 2.377 342 N HA 0.079 4.815 4.740 -0.007 0.000 0.259 342 N C 0.171 175.478 175.510 -0.340 0.000 1.332 342 N CA -0.261 52.694 53.050 -0.157 0.000 0.877 342 N CB 0.448 38.874 38.487 -0.101 0.000 1.299 342 N HN 0.613 nan 8.380 nan 0.000 0.501 343 I N -3.436 116.877 120.570 -0.428 0.000 3.076 343 I HA 0.862 5.028 4.170 -0.007 0.000 0.313 343 I C 0.763 176.756 176.117 -0.207 0.000 1.053 343 I CA -0.330 60.576 61.300 -0.655 0.000 1.048 343 I CB 1.694 39.219 38.000 -0.790 0.000 1.264 343 I HN 0.074 nan 8.210 nan 0.000 0.498 344 G N 1.926 110.711 108.800 -0.026 0.000 2.508 344 G HA2 -0.171 3.785 3.960 -0.007 0.000 0.220 344 G HA3 -0.171 3.785 3.960 -0.007 0.000 0.220 344 G C -0.329 174.608 174.900 0.062 0.000 1.287 344 G CA -0.282 44.847 45.100 0.049 0.000 0.916 344 G HN 0.799 nan 8.290 nan 0.000 0.574 345 E N 0.645 120.894 120.200 0.082 0.000 2.346 345 E HA 0.387 4.733 4.350 -0.007 0.000 0.317 345 E C 0.026 176.710 176.600 0.140 0.000 1.404 345 E CA 0.155 56.649 56.400 0.157 0.000 1.534 345 E CB 0.279 30.115 29.700 0.227 0.000 1.309 345 E HN 0.475 nan 8.360 nan 0.000 0.499 346 V N 2.532 122.396 119.914 -0.083 0.000 2.448 346 V HA 0.345 4.461 4.120 -0.007 0.000 0.295 346 V C -0.596 175.339 176.094 -0.265 0.000 1.025 346 V CA -0.686 61.597 62.300 -0.028 0.000 0.859 346 V CB 0.659 32.472 31.823 -0.017 0.000 0.988 346 V HN 0.261 nan 8.190 nan 0.000 0.431 347 Y N 1.624 121.979 120.300 0.091 0.000 2.686 347 Y HA 0.645 5.191 4.550 -0.007 0.000 0.330 347 Y C 1.388 177.331 175.900 0.071 0.000 1.082 347 Y CA -0.256 57.891 58.100 0.078 0.000 1.158 347 Y CB 1.404 39.900 38.460 0.059 0.000 1.333 347 Y HN 0.546 nan 8.280 nan 0.000 0.519 348 A N 0.760 123.713 122.820 0.221 0.000 1.884 348 A HA -0.253 4.062 4.320 -0.007 0.000 0.219 348 A C 2.176 179.835 177.584 0.125 0.000 1.197 348 A CA 2.889 55.007 52.037 0.136 0.000 0.637 348 A CB -1.490 17.578 19.000 0.112 0.000 0.827 348 A HN 0.914 nan 8.150 nan 0.000 0.450 349 A N -0.450 122.453 122.820 0.138 0.000 1.972 349 A HA -0.195 4.121 4.320 -0.007 0.000 0.219 349 A C 1.744 179.410 177.584 0.138 0.000 1.169 349 A CA 1.811 53.915 52.037 0.112 0.000 0.635 349 A CB -0.565 18.490 19.000 0.092 0.000 0.810 349 A HN 0.564 nan 8.150 nan 0.000 0.446 350 D N 0.090 120.599 120.400 0.183 0.000 2.144 350 D HA -0.115 4.521 4.640 -0.007 0.000 0.200 350 D C 1.859 178.264 176.300 0.175 0.000 0.978 350 D CA 0.966 55.107 54.000 0.234 0.000 0.833 350 D CB -0.208 40.746 40.800 0.256 0.000 0.961 350 D HN 0.345 nan 8.370 nan 0.000 0.470 351 I N 1.427 122.061 120.570 0.106 0.000 2.226 351 I HA -0.180 3.986 4.170 -0.007 0.000 0.245 351 I C 2.365 178.477 176.117 -0.008 0.000 1.100 351 I CA 1.074 62.397 61.300 0.037 0.000 1.374 351 I CB -1.446 36.580 38.000 0.044 0.000 1.057 351 I HN -0.034 nan 8.210 nan 0.000 0.413 352 T N 1.520 116.088 114.554 0.024 0.000 2.684 352 T HA -0.141 4.205 4.350 -0.007 0.000 0.267 352 T C 2.085 176.769 174.700 -0.026 0.000 1.036 352 T CA 1.736 63.841 62.100 0.007 0.000 1.148 352 T CB -0.367 68.521 68.868 0.034 0.000 0.863 352 T HN 0.450 nan 8.240 nan 0.000 0.436 353 A N 1.990 124.820 122.820 0.016 0.000 1.908 353 A HA -0.026 4.290 4.320 -0.007 0.000 0.218 353 A C 2.291 179.685 177.584 -0.317 0.000 1.181 353 A CA 1.158 53.208 52.037 0.022 0.000 0.627 353 A CB -0.856 18.319 19.000 0.291 0.000 0.818 353 A HN 0.430 nan 8.150 nan 0.000 0.445 354 L N -0.001 120.883 121.223 -0.565 0.000 1.989 354 L HA -0.160 4.176 4.340 -0.007 0.000 0.211 354 L C 2.333 178.887 176.870 -0.526 0.000 1.071 354 L CA 2.151 56.372 54.840 -1.032 0.000 0.749 354 L CB -1.084 40.613 42.059 -0.604 0.000 0.890 354 L HN 0.469 nan 8.230 nan 0.000 0.431 355 L N -0.310 120.751 121.223 -0.271 0.000 2.079 355 L HA -0.250 4.086 4.340 -0.007 0.000 0.210 355 L C 2.493 179.294 176.870 -0.117 0.000 1.081 355 L CA 1.856 56.606 54.840 -0.150 0.000 0.752 355 L CB -1.010 41.005 42.059 -0.073 0.000 0.896 355 L HN 0.306 nan 8.230 nan 0.000 0.433 356 T N -0.179 114.303 114.554 -0.121 0.000 2.708 356 T HA -0.160 4.186 4.350 -0.007 0.000 0.266 356 T C 2.042 176.695 174.700 -0.078 0.000 1.037 356 T CA 1.310 63.369 62.100 -0.069 0.000 1.146 356 T CB -0.253 68.592 68.868 -0.038 0.000 0.865 356 T HN 0.459 nan 8.240 nan 0.000 0.435 357 A N 1.664 124.386 122.820 -0.163 0.000 1.908 357 A HA -0.072 4.244 4.320 -0.007 0.000 0.218 357 A C 2.246 179.789 177.584 -0.067 0.000 1.181 357 A CA 1.139 53.100 52.037 -0.126 0.000 0.627 357 A CB -0.706 18.122 19.000 -0.286 0.000 0.818 357 A HN 0.393 nan 8.150 nan 0.000 0.445 358 I N -0.367 120.147 120.570 -0.094 0.000 2.127 358 I HA -0.241 3.925 4.170 -0.007 0.000 0.241 358 I C 2.610 178.797 176.117 0.116 0.000 1.075 358 I CA 1.608 62.950 61.300 0.070 0.000 1.334 358 I CB -1.308 36.712 38.000 0.033 0.000 1.040 358 I HN 0.383 nan 8.210 nan 0.000 0.405 359 R N 0.176 120.698 120.500 0.037 0.000 2.096 359 R HA -0.174 4.161 4.340 -0.007 0.000 0.240 359 R C 2.251 178.534 176.300 -0.029 0.000 1.139 359 R CA 2.262 58.359 56.100 -0.005 0.000 0.952 359 R CB -0.617 29.674 30.300 -0.016 0.000 0.854 359 R HN 0.385 nan 8.270 nan 0.000 0.436 360 T N 0.881 115.435 114.554 -0.000 0.000 2.803 360 T HA -0.070 4.276 4.350 -0.007 0.000 0.269 360 T C 0.994 175.721 174.700 0.044 0.000 1.052 360 T CA 1.147 63.254 62.100 0.011 0.000 1.136 360 T CB -0.126 68.757 68.868 0.025 0.000 0.864 360 T HN 0.363 nan 8.240 nan 0.000 0.467 364 W N 3.720 124.693 121.300 -0.546 0.000 3.256 364 W HA 0.572 5.228 4.660 -0.008 0.000 0.269 364 W C 0.427 176.844 176.519 -0.171 0.000 1.310 364 W CA 0.596 57.735 57.345 -0.343 0.000 1.673 364 W CB -0.634 28.559 29.460 -0.446 0.000 1.115 364 W HN 0.177 nan 8.180 nan 0.000 0.686 365 T N 0.000 114.206 114.554 -0.580 0.000 3.816 365 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 365 T CA 0.000 61.876 62.100 -0.374 0.000 1.349 365 T CB 0.000 68.560 68.868 -0.513 0.000 0.612 365 T HN 0.000 nan 8.240 nan 0.000 0.658