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 1ouq_1_E DATA FIRST_RESID 21 DATA SEQUENCE DEVRKNLMDM FRDRQAFSEH TWKMLLSVCR SWAAWCKLNN RKWFPAEPED DATA SEQUENCE VRDYLLYLQA RGLAVKTIQQ HLGQLNMLHR RSGLPRPSDS NAVSLVMRRI DATA SEQUENCE RKENVDAGER AKQALAFERT DFDQVRSLME NSDRCQDIRN LAFLGIAYNT DATA SEQUENCE LLRIAEIARI RVKDISRTDG GRMLIHIGRT KTLVSTAGVE KALSLGVTKL DATA SEQUENCE VERWISVSGV ADDPNNYLFC RVRKNGVAAP SATSQLSTRA LEGIFEATHR DATA SEQUENCE LIYGAKDDSG QRYLAWSGHS ARVGAARDMA RAGVSIPEIM QAGGWTNVNI DATA SEQUENCE VMNYIRNLDS ETGAMVRLLE D 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 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.318 176.300 0.031 0.000 2.045 21 D CA 0.000 54.018 54.000 0.030 0.000 0.868 21 D CB 0.000 40.813 40.800 0.022 0.000 0.688 22 E N 1.716 121.933 120.200 0.029 0.000 2.076 22 E HA -0.037 4.313 4.350 -0.000 0.000 0.190 22 E C 2.263 178.884 176.600 0.036 0.000 0.979 22 E CA 1.849 58.266 56.400 0.029 0.000 0.807 22 E CB -0.511 29.204 29.700 0.024 0.000 0.761 22 E HN 0.215 nan 8.360 nan 0.000 0.454 23 V N 0.891 120.833 119.914 0.046 0.000 2.363 23 V HA -0.361 3.759 4.120 -0.000 0.000 0.254 23 V C 2.272 178.395 176.094 0.048 0.000 1.074 23 V CA 2.313 64.650 62.300 0.063 0.000 1.069 23 V CB -0.834 31.059 31.823 0.116 0.000 0.659 23 V HN 0.192 nan 8.190 nan 0.000 0.455 24 R N 0.300 120.826 120.500 0.043 0.000 2.127 24 R HA -0.159 4.180 4.340 -0.000 0.000 0.238 24 R C 2.542 178.864 176.300 0.036 0.000 1.134 24 R CA 1.948 58.067 56.100 0.031 0.000 0.975 24 R CB -0.422 29.898 30.300 0.032 0.000 0.865 24 R HN 0.718 nan 8.270 nan 0.000 0.447 25 K N 0.695 121.116 120.400 0.036 0.000 2.007 25 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 25 K C 1.646 178.267 176.600 0.035 0.000 1.047 25 K CA 1.265 57.575 56.287 0.038 0.000 0.937 25 K CB 0.017 32.537 32.500 0.034 0.000 0.718 25 K HN 0.091 nan 8.250 nan 0.000 0.438 26 N N 1.590 120.306 118.700 0.026 0.000 2.061 26 N HA -0.215 4.525 4.740 -0.000 0.000 0.193 26 N C 1.816 177.316 175.510 -0.015 0.000 1.030 26 N CA 1.018 54.078 53.050 0.017 0.000 0.856 26 N CB -0.460 38.039 38.487 0.020 0.000 1.023 26 N HN 0.180 nan 8.380 nan 0.000 0.424 27 L N 1.343 122.542 121.223 -0.039 0.000 2.043 27 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 27 L C 2.305 179.127 176.870 -0.081 0.000 1.075 27 L CA 1.380 56.136 54.840 -0.141 0.000 0.752 27 L CB -0.881 41.117 42.059 -0.101 0.000 0.891 27 L HN 0.302 nan 8.230 nan 0.000 0.432 28 M N -0.797 118.850 119.600 0.079 0.000 2.175 28 M HA -0.209 4.270 4.480 -0.000 0.000 0.264 28 M C 1.603 178.000 176.300 0.161 0.000 1.063 28 M CA 1.731 57.143 55.300 0.186 0.000 1.119 28 M CB -0.132 32.546 32.600 0.130 0.000 1.377 28 M HN 0.193 nan 8.290 nan 0.000 0.415 29 D N 0.525 120.980 120.400 0.091 0.000 2.123 29 D HA -0.176 4.464 4.640 -0.000 0.000 0.200 29 D C 1.820 178.187 176.300 0.111 0.000 0.976 29 D CA 1.533 55.590 54.000 0.095 0.000 0.831 29 D CB -0.555 40.286 40.800 0.068 0.000 0.974 29 D HN 0.467 nan 8.370 nan 0.000 0.469 30 M N -0.377 119.246 119.600 0.037 0.000 2.260 30 M HA -0.159 4.321 4.480 -0.000 0.000 0.261 30 M C 1.395 177.765 176.300 0.117 0.000 1.066 30 M CA 1.502 56.808 55.300 0.009 0.000 1.082 30 M CB -0.540 31.941 32.600 -0.200 0.000 1.388 30 M HN 0.011 nan 8.290 nan 0.000 0.419 31 F N -1.062 118.984 119.950 0.160 0.000 2.383 31 F HA 0.193 4.720 4.527 -0.000 0.000 0.287 31 F C 2.510 178.355 175.800 0.074 0.000 1.069 31 F CA 0.275 58.336 58.000 0.103 0.000 1.402 31 F CB -0.343 38.669 39.000 0.020 0.000 1.116 31 F HN 0.060 nan 8.300 nan 0.000 0.549 32 R N 0.685 121.343 120.500 0.265 0.000 2.174 32 R HA -0.190 4.150 4.340 -0.000 0.000 0.253 32 R C -0.342 176.050 176.300 0.154 0.000 1.165 32 R CA 1.823 58.020 56.100 0.162 0.000 0.984 32 R CB -0.261 30.113 30.300 0.124 0.000 0.873 32 R HN 0.156 nan 8.270 nan 0.000 0.456 33 D N -0.330 120.192 120.400 0.203 0.000 2.749 33 D HA 0.051 4.691 4.640 -0.000 0.000 0.338 33 D C 0.383 176.888 176.300 0.341 0.000 1.236 33 D CA -0.181 53.946 54.000 0.211 0.000 0.845 33 D CB 0.865 41.769 40.800 0.174 0.000 1.080 33 D HN 0.413 nan 8.370 nan 0.000 0.497 34 R N -0.022 120.683 120.500 0.343 0.000 2.235 34 R HA -0.012 4.327 4.340 -0.000 0.000 0.213 34 R C 1.260 177.916 176.300 0.593 0.000 1.059 34 R CA 0.478 56.904 56.100 0.544 0.000 0.997 34 R CB -0.015 30.320 30.300 0.058 0.000 0.884 34 R HN 0.005 nan 8.270 nan 0.000 0.462 35 Q N 1.186 121.190 119.800 0.340 0.000 2.308 35 Q HA -0.096 4.244 4.340 -0.000 0.000 0.209 35 Q C 2.021 178.198 176.000 0.295 0.000 0.985 35 Q CA 1.612 57.577 55.803 0.270 0.000 0.881 35 Q CB -0.211 28.622 28.738 0.158 0.000 0.917 35 Q HN 0.571 nan 8.270 nan 0.000 0.443 36 A N -0.145 122.870 122.820 0.325 0.000 2.259 36 A HA -0.015 4.304 4.320 -0.000 0.000 0.212 36 A C 0.265 177.769 177.584 -0.133 0.000 1.178 36 A CA 0.750 52.836 52.037 0.081 0.000 0.734 36 A CB -0.171 18.820 19.000 -0.016 0.000 0.774 36 A HN 0.150 nan 8.150 nan 0.000 0.481 37 F N -2.737 117.318 119.950 0.175 0.000 2.664 37 F HA 0.525 5.052 4.527 -0.000 0.000 0.329 37 F C 0.639 176.534 175.800 0.159 0.000 1.090 37 F CA -1.221 56.822 58.000 0.073 0.000 0.978 37 F CB 0.885 39.781 39.000 -0.174 0.000 1.378 37 F HN -0.261 nan 8.300 nan 0.000 0.495 38 S N 0.450 116.342 115.700 0.320 0.000 2.565 38 S HA 0.082 4.552 4.470 -0.000 0.000 0.276 38 S C 1.195 175.991 174.600 0.327 0.000 1.326 38 S CA -0.379 57.983 58.200 0.270 0.000 1.045 38 S CB 0.726 64.067 63.200 0.236 0.000 0.918 38 S HN 0.736 nan 8.310 nan 0.000 0.505 39 E N 2.053 122.396 120.200 0.238 0.000 2.171 39 E HA -0.272 4.078 4.350 -0.000 0.000 0.197 39 E C 0.949 177.652 176.600 0.173 0.000 0.997 39 E CA 1.770 58.289 56.400 0.198 0.000 0.810 39 E CB -0.391 29.313 29.700 0.007 0.000 0.738 39 E HN 0.836 nan 8.360 nan 0.000 0.467 40 H N -0.179 118.992 119.070 0.167 0.000 2.545 40 H HA 0.011 4.567 4.556 -0.000 0.000 0.282 40 H C 1.463 176.849 175.328 0.097 0.000 1.020 40 H CA 1.369 57.487 56.048 0.118 0.000 1.243 40 H CB 0.395 30.210 29.762 0.088 0.000 1.377 40 H HN 0.197 nan 8.280 nan 0.000 0.581 41 T N -1.108 113.574 114.554 0.213 0.000 2.837 41 T HA -0.117 4.233 4.350 -0.000 0.000 0.248 41 T C 1.401 176.099 174.700 -0.004 0.000 1.033 41 T CA 0.585 62.721 62.100 0.059 0.000 1.150 41 T CB -0.361 68.507 68.868 0.001 0.000 0.865 41 T HN 0.423 nan 8.240 nan 0.000 0.425 42 W N 2.366 123.690 121.300 0.040 0.000 2.290 42 W HA -0.190 4.470 4.660 -0.000 0.000 0.311 42 W C 2.426 178.956 176.519 0.017 0.000 1.238 42 W CA 0.902 58.245 57.345 -0.004 0.000 1.255 42 W CB -0.216 29.249 29.460 0.008 0.000 1.145 42 W HN 0.074 nan 8.180 nan 0.000 0.506 43 K N -0.461 120.096 120.400 0.262 0.000 2.015 43 K HA -0.223 4.097 4.320 -0.000 0.000 0.216 43 K C 1.714 178.383 176.600 0.114 0.000 1.052 43 K CA 1.806 58.194 56.287 0.169 0.000 0.937 43 K CB -1.163 31.433 32.500 0.160 0.000 0.719 43 K HN 0.185 nan 8.250 nan 0.000 0.446 44 M N 0.347 119.994 119.600 0.080 0.000 2.296 44 M HA -0.094 4.386 4.480 -0.000 0.000 0.265 44 M C 2.217 178.519 176.300 0.003 0.000 1.064 44 M CA 0.839 56.150 55.300 0.020 0.000 1.109 44 M CB -1.054 31.541 32.600 -0.009 0.000 1.396 44 M HN 0.070 nan 8.290 nan 0.000 0.430 45 L N 0.686 121.913 121.223 0.006 0.000 2.083 45 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 45 L C 2.068 178.987 176.870 0.082 0.000 1.083 45 L CA 1.717 56.553 54.840 -0.006 0.000 0.752 45 L CB -0.601 41.385 42.059 -0.122 0.000 0.899 45 L HN 0.213 nan 8.230 nan 0.000 0.433 46 L N -1.513 119.786 121.223 0.127 0.000 2.068 46 L HA -0.092 4.248 4.340 -0.000 0.000 0.204 46 L C 2.648 179.559 176.870 0.067 0.000 1.076 46 L CA 1.210 56.120 54.840 0.117 0.000 0.753 46 L CB -0.983 41.154 42.059 0.130 0.000 0.910 46 L HN 0.322 nan 8.230 nan 0.000 0.439 47 S N -0.546 115.188 115.700 0.057 0.000 2.420 47 S HA -0.181 4.289 4.470 -0.000 0.000 0.237 47 S C 1.822 176.443 174.600 0.034 0.000 1.023 47 S CA 1.569 59.793 58.200 0.040 0.000 0.991 47 S CB -0.093 63.123 63.200 0.028 0.000 0.792 47 S HN 0.228 nan 8.310 nan 0.000 0.488 48 V N -0.126 119.800 119.914 0.019 0.000 2.672 48 V HA -0.008 4.111 4.120 -0.000 0.000 0.242 48 V C 2.429 178.630 176.094 0.178 0.000 1.059 48 V CA 1.297 63.620 62.300 0.039 0.000 1.081 48 V CB -0.416 31.353 31.823 -0.090 0.000 0.752 48 V HN 0.715 nan 8.190 nan 0.000 0.472 49 C N 0.038 119.430 119.300 0.154 0.000 2.403 49 C HA -0.164 4.296 4.460 -0.000 0.000 0.277 49 C C 2.770 177.769 174.990 0.014 0.000 1.248 49 C CA 1.224 60.347 59.018 0.176 0.000 1.762 49 C CB -1.306 26.510 27.740 0.127 0.000 2.014 49 C HN 0.498 nan 8.230 nan 0.000 0.486 50 R N 0.424 120.922 120.500 -0.004 0.000 2.088 50 R HA -0.176 4.163 4.340 -0.000 0.000 0.232 50 R C 2.585 178.897 176.300 0.020 0.000 1.136 50 R CA 1.963 58.035 56.100 -0.048 0.000 0.926 50 R CB -0.884 29.415 30.300 -0.002 0.000 0.837 50 R HN 0.530 nan 8.270 nan 0.000 0.429 51 S N 0.382 116.170 115.700 0.147 0.000 2.374 51 S HA -0.206 4.264 4.470 -0.000 0.000 0.227 51 S C 1.636 176.408 174.600 0.287 0.000 1.037 51 S CA 1.424 59.786 58.200 0.269 0.000 1.024 51 S CB -0.419 63.034 63.200 0.420 0.000 0.861 51 S HN 0.589 nan 8.310 nan 0.000 0.456 52 W N 1.866 123.182 121.300 0.025 0.000 2.333 52 W HA -0.219 4.441 4.660 -0.000 0.000 0.316 52 W C 2.313 178.788 176.519 -0.073 0.000 1.215 52 W CA 1.370 58.551 57.345 -0.273 0.000 1.278 52 W CB -0.877 28.519 29.460 -0.107 0.000 1.154 52 W HN 0.443 nan 8.180 nan 0.000 0.486 53 A N 1.456 124.102 122.820 -0.289 0.000 1.873 53 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 53 A C 2.184 179.602 177.584 -0.277 0.000 1.193 53 A CA 3.142 54.893 52.037 -0.477 0.000 0.629 53 A CB -1.559 17.007 19.000 -0.724 0.000 0.826 53 A HN 0.473 nan 8.150 nan 0.000 0.447 54 A N -1.750 120.989 122.820 -0.135 0.000 1.927 54 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 54 A C 2.036 179.597 177.584 -0.038 0.000 1.185 54 A CA 1.822 53.828 52.037 -0.052 0.000 0.639 54 A CB -1.013 18.014 19.000 0.045 0.000 0.820 54 A HN 0.910 nan 8.150 nan 0.000 0.451 55 W N -0.253 120.927 121.300 -0.200 0.000 2.388 55 W HA -0.162 4.497 4.660 -0.000 0.000 0.294 55 W C 2.327 178.646 176.519 -0.332 0.000 1.212 55 W CA 1.450 58.648 57.345 -0.244 0.000 1.271 55 W CB -0.432 28.899 29.460 -0.215 0.000 1.126 55 W HN 0.377 nan 8.180 nan 0.000 0.535 56 C N 0.721 119.881 119.300 -0.233 0.000 2.442 56 C HA -0.137 4.323 4.460 -0.000 0.000 0.279 56 C C 1.068 175.859 174.990 -0.331 0.000 1.237 56 C CA 0.877 59.681 59.018 -0.356 0.000 1.722 56 C CB -1.351 26.142 27.740 -0.410 0.000 2.056 56 C HN -0.009 nan 8.230 nan 0.000 0.469 57 K N 1.384 121.641 120.400 -0.239 0.000 2.220 57 K HA 0.366 4.686 4.320 -0.000 0.000 0.283 57 K C 0.071 176.536 176.600 -0.225 0.000 1.098 57 K CA 0.284 56.460 56.287 -0.186 0.000 0.928 57 K CB 0.405 32.831 32.500 -0.123 0.000 1.214 57 K HN 0.295 nan 8.250 nan 0.000 0.442 58 L N 1.096 122.150 121.223 -0.281 0.000 2.425 58 L HA -0.014 4.326 4.340 -0.000 0.000 0.492 58 L C -0.758 175.882 176.870 -0.383 0.000 0.822 58 L CA 0.982 55.646 54.840 -0.294 0.000 2.099 58 L CB -0.437 41.434 42.059 -0.314 0.000 1.690 58 L HN 0.595 nan 8.230 nan 0.000 0.481 59 N N 0.585 118.984 118.700 -0.502 0.000 2.145 59 N HA 0.211 4.951 4.740 -0.000 0.000 0.219 59 N C -0.379 174.930 175.510 -0.335 0.000 1.266 59 N CA 0.420 53.155 53.050 -0.524 0.000 0.902 59 N CB 0.799 38.685 38.487 -1.002 0.000 1.078 59 N HN 0.340 nan 8.380 nan 0.000 0.513 60 N N 1.770 120.309 118.700 -0.269 0.000 2.682 60 N HA -0.119 4.621 4.740 -0.000 0.000 0.269 60 N C -1.437 174.001 175.510 -0.120 0.000 1.193 60 N CA 0.665 53.621 53.050 -0.157 0.000 0.660 60 N CB -0.421 37.999 38.487 -0.111 0.000 0.905 60 N HN 0.289 nan 8.380 nan 0.000 0.558 61 R N 0.750 121.182 120.500 -0.113 0.000 2.643 61 R HA 0.300 4.640 4.340 -0.000 0.000 0.269 61 R C -0.428 175.859 176.300 -0.021 0.000 1.037 61 R CA -0.867 55.209 56.100 -0.039 0.000 0.894 61 R CB 0.681 30.981 30.300 -0.000 0.000 1.238 61 R HN 0.049 nan 8.270 nan 0.000 0.459 62 K N 2.645 123.064 120.400 0.031 0.000 2.349 62 K HA 0.104 4.424 4.320 -0.000 0.000 0.289 62 K C 1.165 177.814 176.600 0.081 0.000 1.064 62 K CA -0.288 56.026 56.287 0.045 0.000 0.947 62 K CB 0.387 32.900 32.500 0.021 0.000 1.007 62 K HN 0.650 nan 8.250 nan 0.000 0.478 63 W N 4.683 125.951 121.300 -0.053 0.000 2.611 63 W HA 0.023 4.683 4.660 -0.000 0.000 0.251 63 W C -0.746 176.061 176.519 0.479 0.000 1.265 63 W CA -0.011 57.288 57.345 -0.077 0.000 1.295 63 W CB -0.133 29.135 29.460 -0.319 0.000 1.129 63 W HN 0.392 nan 8.180 nan 0.000 0.630 64 F N 2.418 121.952 119.950 -0.693 0.000 2.623 64 F HA 0.508 5.035 4.527 -0.000 0.000 0.323 64 F C -2.718 172.812 175.800 -0.451 0.000 1.158 64 F CA -2.601 54.938 58.000 -0.769 0.000 1.030 64 F CB 0.537 38.514 39.000 -1.705 0.000 1.280 64 F HN -0.367 nan 8.300 nan 0.000 0.474 65 P HA 0.504 nan 4.420 nan 0.000 0.274 65 P C -1.139 176.014 177.300 -0.245 0.000 1.231 65 P CA -0.422 62.062 63.100 -1.026 0.000 0.790 65 P CB 0.935 32.199 31.700 -0.728 0.000 0.951 66 A N 2.049 124.931 122.820 0.104 0.000 2.388 66 A HA 0.256 4.576 4.320 -0.000 0.000 0.257 66 A C 0.094 177.752 177.584 0.122 0.000 1.095 66 A CA -0.244 51.978 52.037 0.308 0.000 0.791 66 A CB 0.023 19.180 19.000 0.263 0.000 1.029 66 A HN 0.457 nan 8.150 nan 0.000 0.489 67 E N 3.532 123.831 120.200 0.165 0.000 2.151 67 E HA 0.237 4.587 4.350 -0.000 0.000 0.275 67 E C -1.736 174.912 176.600 0.081 0.000 0.936 67 E CA -1.880 54.574 56.400 0.089 0.000 0.777 67 E CB 1.518 31.278 29.700 0.100 0.000 1.108 67 E HN 0.466 nan 8.360 nan 0.000 0.401 68 P HA -0.278 nan 4.420 nan 0.000 0.214 68 P C 1.147 178.477 177.300 0.050 0.000 1.172 68 P CA 1.368 64.469 63.100 0.001 0.000 0.925 68 P CB 0.499 32.191 31.700 -0.014 0.000 0.793 69 E N 0.080 120.319 120.200 0.065 0.000 2.200 69 E HA -0.232 4.118 4.350 -0.000 0.000 0.211 69 E C 1.709 178.400 176.600 0.152 0.000 1.048 69 E CA 1.988 58.443 56.400 0.092 0.000 0.851 69 E CB -0.942 28.811 29.700 0.087 0.000 0.747 69 E HN 0.277 nan 8.360 nan 0.000 0.462 70 D N -1.011 119.518 120.400 0.214 0.000 2.084 70 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 70 D C 2.170 178.669 176.300 0.332 0.000 0.981 70 D CA 1.447 55.670 54.000 0.372 0.000 0.841 70 D CB -0.715 40.392 40.800 0.511 0.000 0.997 70 D HN 0.096 nan 8.370 nan 0.000 0.454 71 V N 1.454 121.491 119.914 0.204 0.000 2.277 71 V HA -0.330 3.790 4.120 -0.000 0.000 0.253 71 V C 2.594 178.705 176.094 0.029 0.000 1.067 71 V CA 2.237 64.525 62.300 -0.020 0.000 1.047 71 V CB -0.603 31.110 31.823 -0.183 0.000 0.649 71 V HN 0.200 nan 8.190 nan 0.000 0.447 72 R N 0.136 120.658 120.500 0.036 0.000 2.096 72 R HA -0.244 4.096 4.340 -0.000 0.000 0.240 72 R C 1.960 178.289 176.300 0.048 0.000 1.139 72 R CA 2.546 58.660 56.100 0.023 0.000 0.952 72 R CB -0.441 29.880 30.300 0.036 0.000 0.854 72 R HN 0.595 nan 8.270 nan 0.000 0.436 73 D N -0.936 119.537 120.400 0.122 0.000 2.178 73 D HA -0.167 4.473 4.640 -0.000 0.000 0.202 73 D C 1.434 177.768 176.300 0.057 0.000 0.974 73 D CA 1.059 55.170 54.000 0.184 0.000 0.841 73 D CB -0.166 40.857 40.800 0.372 0.000 0.953 73 D HN 0.293 nan 8.370 nan 0.000 0.478 74 Y N 1.206 121.266 120.300 -0.399 0.000 2.163 74 Y HA -0.076 4.474 4.550 -0.000 0.000 0.288 74 Y C 1.769 177.514 175.900 -0.258 0.000 1.136 74 Y CA 1.187 58.817 58.100 -0.783 0.000 1.147 74 Y CB -0.490 37.599 38.460 -0.619 0.000 0.987 74 Y HN -0.056 nan 8.280 nan 0.000 0.509 75 L N -0.413 120.640 121.223 -0.282 0.000 2.017 75 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 75 L C 2.535 179.273 176.870 -0.221 0.000 1.073 75 L CA 1.464 56.100 54.840 -0.340 0.000 0.745 75 L CB -0.799 41.139 42.059 -0.202 0.000 0.894 75 L HN 0.267 nan 8.230 nan 0.000 0.432 76 L N -1.220 119.951 121.223 -0.087 0.000 2.349 76 L HA -0.266 4.074 4.340 -0.000 0.000 0.220 76 L C 2.470 179.352 176.870 0.020 0.000 1.130 76 L CA 0.881 55.707 54.840 -0.024 0.000 0.791 76 L CB -0.336 41.745 42.059 0.036 0.000 0.918 76 L HN 0.314 nan 8.230 nan 0.000 0.444 77 Y N 0.093 120.315 120.300 -0.130 0.000 2.176 77 Y HA -0.173 4.377 4.550 -0.000 0.000 0.291 77 Y C 2.087 177.902 175.900 -0.141 0.000 1.122 77 Y CA 1.149 59.211 58.100 -0.063 0.000 1.128 77 Y CB -0.233 38.212 38.460 -0.024 0.000 1.005 77 Y HN -0.039 nan 8.280 nan 0.000 0.509 78 L N 1.222 122.154 121.223 -0.484 0.000 2.261 78 L HA -0.220 4.120 4.340 -0.000 0.000 0.216 78 L C 2.626 179.269 176.870 -0.377 0.000 1.114 78 L CA 1.917 56.407 54.840 -0.584 0.000 0.777 78 L CB -1.156 40.504 42.059 -0.665 0.000 0.910 78 L HN 0.429 nan 8.230 nan 0.000 0.440 79 Q N -0.485 119.158 119.800 -0.261 0.000 2.049 79 Q HA -0.171 4.169 4.340 -0.000 0.000 0.198 79 Q C 2.324 178.237 176.000 -0.145 0.000 0.971 79 Q CA 1.490 57.192 55.803 -0.169 0.000 0.833 79 Q CB -0.036 28.636 28.738 -0.111 0.000 0.896 79 Q HN 0.479 nan 8.270 nan 0.000 0.434 80 A N 1.232 123.973 122.820 -0.132 0.000 1.877 80 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 80 A C 2.107 179.615 177.584 -0.126 0.000 1.186 80 A CA 1.612 53.597 52.037 -0.086 0.000 0.620 80 A CB -0.671 18.320 19.000 -0.015 0.000 0.822 80 A HN 0.410 nan 8.150 nan 0.000 0.443 81 R N -1.169 119.185 120.500 -0.244 0.000 2.249 81 R HA -0.038 4.302 4.340 -0.000 0.000 0.230 81 R C 1.370 177.577 176.300 -0.155 0.000 1.121 81 R CA 1.116 57.076 56.100 -0.233 0.000 0.997 81 R CB -0.312 29.748 30.300 -0.401 0.000 0.867 81 R HN 0.824 nan 8.270 nan 0.000 0.465 82 G N -0.475 108.236 108.800 -0.147 0.000 2.176 82 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.232 82 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.232 82 G C 0.072 174.909 174.900 -0.104 0.000 0.986 82 G CA 0.092 45.130 45.100 -0.103 0.000 0.643 82 G HN 0.213 nan 8.290 nan 0.000 0.522 83 L N 1.140 122.278 121.223 -0.140 0.000 2.543 83 L HA 0.412 4.752 4.340 -0.000 0.000 0.285 83 L C 1.382 178.192 176.870 -0.100 0.000 1.236 83 L CA 0.330 55.097 54.840 -0.121 0.000 0.871 83 L CB 0.271 42.222 42.059 -0.180 0.000 1.121 83 L HN 0.427 nan 8.230 nan 0.000 0.501 84 A N 3.023 125.804 122.820 -0.064 0.000 2.351 84 A HA 0.356 4.676 4.320 -0.000 0.000 0.257 84 A C 1.280 178.833 177.584 -0.051 0.000 1.087 84 A CA -0.587 51.421 52.037 -0.049 0.000 0.798 84 A CB 0.682 19.666 19.000 -0.026 0.000 1.033 84 A HN 0.627 nan 8.150 nan 0.000 0.488 85 V N 2.327 122.213 119.914 -0.047 0.000 2.233 85 V HA -0.300 3.820 4.120 -0.000 0.000 0.252 85 V C 2.531 178.605 176.094 -0.032 0.000 1.063 85 V CA 2.331 64.603 62.300 -0.047 0.000 1.032 85 V CB -0.817 30.985 31.823 -0.036 0.000 0.645 85 V HN 0.926 nan 8.190 nan 0.000 0.446 86 K N -0.133 120.257 120.400 -0.016 0.000 2.520 86 K HA -0.160 4.160 4.320 -0.000 0.000 0.197 86 K C 1.948 178.554 176.600 0.011 0.000 1.044 86 K CA 1.760 58.045 56.287 -0.003 0.000 0.938 86 K CB -0.542 31.960 32.500 0.004 0.000 0.767 86 K HN 0.716 nan 8.250 nan 0.000 0.481 87 T N 0.288 114.850 114.554 0.012 0.000 3.021 87 T HA 0.151 4.501 4.350 -0.000 0.000 0.245 87 T C 1.916 176.679 174.700 0.105 0.000 1.028 87 T CA 0.184 62.325 62.100 0.068 0.000 1.139 87 T CB 0.083 68.983 68.868 0.054 0.000 0.884 87 T HN 0.094 nan 8.240 nan 0.000 0.457 88 I N 1.532 122.081 120.570 -0.034 0.000 2.248 88 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 88 I C 2.727 178.829 176.117 -0.025 0.000 1.107 88 I CA 1.479 62.707 61.300 -0.120 0.000 1.373 88 I CB -0.384 37.519 38.000 -0.162 0.000 1.055 88 I HN 0.259 nan 8.210 nan 0.000 0.418 89 Q N 0.778 120.573 119.800 -0.008 0.000 2.119 89 Q HA -0.266 4.074 4.340 -0.000 0.000 0.201 89 Q C 2.133 178.147 176.000 0.023 0.000 0.972 89 Q CA 1.551 57.351 55.803 -0.005 0.000 0.847 89 Q CB -0.060 28.670 28.738 -0.013 0.000 0.903 89 Q HN 0.386 nan 8.270 nan 0.000 0.433 90 Q N -1.068 118.763 119.800 0.052 0.000 2.167 90 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 90 Q C 1.534 177.549 176.000 0.025 0.000 0.970 90 Q CA 1.619 57.440 55.803 0.029 0.000 0.855 90 Q CB -0.089 28.661 28.738 0.019 0.000 0.911 90 Q HN 0.593 nan 8.270 nan 0.000 0.438 91 H N -0.317 118.742 119.070 -0.018 0.000 2.276 91 H HA -0.106 4.450 4.556 -0.000 0.000 0.301 91 H C 2.066 177.389 175.328 -0.008 0.000 1.073 91 H CA 1.576 57.632 56.048 0.014 0.000 1.311 91 H CB -0.167 29.584 29.762 -0.018 0.000 1.379 91 H HN 0.291 nan 8.280 nan 0.000 0.494 92 L N 0.432 121.704 121.223 0.082 0.000 2.013 92 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 92 L C 2.658 179.507 176.870 -0.035 0.000 1.073 92 L CA 1.401 56.228 54.840 -0.022 0.000 0.753 92 L CB -0.759 41.268 42.059 -0.053 0.000 0.890 92 L HN 0.316 nan 8.230 nan 0.000 0.432 93 G N -1.137 107.654 108.800 -0.015 0.000 2.587 93 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.217 93 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.217 93 G C 1.291 176.180 174.900 -0.019 0.000 1.240 93 G CA 0.586 45.674 45.100 -0.020 0.000 0.794 93 G HN 0.357 nan 8.290 nan 0.000 0.580 94 Q N -0.247 119.543 119.800 -0.016 0.000 2.133 94 Q HA -0.131 4.209 4.340 -0.000 0.000 0.208 94 Q C 2.697 178.710 176.000 0.021 0.000 0.991 94 Q CA 0.966 56.760 55.803 -0.016 0.000 0.867 94 Q CB -0.790 27.931 28.738 -0.027 0.000 0.911 94 Q HN 0.373 nan 8.270 nan 0.000 0.417 95 L N 1.727 122.960 121.223 0.018 0.000 1.971 95 L HA -0.222 4.118 4.340 -0.000 0.000 0.215 95 L C 1.980 178.886 176.870 0.060 0.000 1.072 95 L CA 1.731 56.590 54.840 0.032 0.000 0.758 95 L CB -1.254 40.716 42.059 -0.148 0.000 0.889 95 L HN 0.244 nan 8.230 nan 0.000 0.433 96 N N -0.606 118.054 118.700 -0.067 0.000 2.027 96 N HA -0.316 4.424 4.740 -0.000 0.000 0.200 96 N C 1.915 177.450 175.510 0.042 0.000 1.042 96 N CA 2.139 55.146 53.050 -0.072 0.000 0.871 96 N CB -0.554 37.891 38.487 -0.070 0.000 1.063 96 N HN 0.418 nan 8.380 nan 0.000 0.438 97 M N 0.452 120.072 119.600 0.033 0.000 2.108 97 M HA -0.215 4.265 4.480 -0.000 0.000 0.257 97 M C 2.047 178.382 176.300 0.059 0.000 1.071 97 M CA 1.475 56.797 55.300 0.036 0.000 1.093 97 M CB -0.130 32.465 32.600 -0.009 0.000 1.345 97 M HN 0.137 nan 8.290 nan 0.000 0.403 98 L N 0.071 121.363 121.223 0.115 0.000 2.079 98 L HA -0.211 4.128 4.340 -0.000 0.000 0.210 98 L C 1.876 178.854 176.870 0.180 0.000 1.081 98 L CA 2.102 57.029 54.840 0.146 0.000 0.752 98 L CB -0.780 41.422 42.059 0.238 0.000 0.896 98 L HN 0.385 nan 8.230 nan 0.000 0.433 99 H N -1.602 117.503 119.070 0.059 0.000 2.399 99 H HA 0.080 4.636 4.556 -0.000 0.000 0.300 99 H C 2.310 177.645 175.328 0.011 0.000 1.048 99 H CA 1.279 57.342 56.048 0.026 0.000 1.370 99 H CB -0.161 29.564 29.762 -0.061 0.000 1.428 99 H HN 0.220 nan 8.280 nan 0.000 0.534 100 R N 0.910 121.493 120.500 0.138 0.000 2.083 100 R HA -0.072 4.268 4.340 -0.000 0.000 0.237 100 R C 0.653 176.991 176.300 0.063 0.000 1.137 100 R CA 1.052 57.196 56.100 0.073 0.000 0.951 100 R CB 0.081 30.410 30.300 0.049 0.000 0.851 100 R HN 0.011 nan 8.270 nan 0.000 0.434 101 R N 0.492 121.028 120.500 0.061 0.000 4.739 101 R HA 0.019 4.359 4.340 -0.000 0.000 0.203 101 R C -0.466 175.851 176.300 0.028 0.000 2.125 101 R CA 0.542 56.668 56.100 0.043 0.000 1.743 101 R CB 0.046 30.363 30.300 0.030 0.000 1.271 101 R HN 0.322 nan 8.270 nan 0.000 0.746 102 S N -3.462 112.266 115.700 0.046 0.000 2.690 102 S HA 0.191 4.660 4.470 -0.000 0.000 0.227 102 S C 0.924 175.552 174.600 0.046 0.000 0.750 102 S CA -0.354 57.876 58.200 0.049 0.000 1.015 102 S CB 0.079 63.331 63.200 0.088 0.000 1.556 102 S HN 0.375 nan 8.310 nan 0.000 0.487 103 G N 1.029 109.849 108.800 0.034 0.000 2.216 103 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.269 103 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.269 103 G C 0.048 174.958 174.900 0.018 0.000 0.981 103 G CA 1.032 46.146 45.100 0.024 0.000 0.658 103 G HN 0.746 nan 8.290 nan 0.000 0.539 104 L N 0.934 122.171 121.223 0.024 0.000 2.379 104 L HA 0.576 4.916 4.340 -0.000 0.000 0.269 104 L C -1.771 175.113 176.870 0.024 0.000 1.084 104 L CA -2.074 52.772 54.840 0.010 0.000 0.802 104 L CB 1.130 43.175 42.059 -0.023 0.000 1.175 104 L HN -0.198 nan 8.230 nan 0.000 0.448 105 P HA 0.045 nan 4.420 nan 0.000 0.265 105 P C -1.016 176.254 177.300 -0.051 0.000 1.222 105 P CA -0.132 62.956 63.100 -0.021 0.000 0.767 105 P CB 0.146 31.826 31.700 -0.034 0.000 0.801 106 R N 7.250 127.709 120.500 -0.069 0.000 2.893 106 R HA 0.097 4.437 4.340 -0.000 0.000 0.279 106 R C -1.905 174.257 176.300 -0.230 0.000 1.076 106 R CA -1.017 54.979 56.100 -0.174 0.000 1.203 106 R CB -1.206 29.018 30.300 -0.128 0.000 1.137 106 R HN 0.252 nan 8.270 nan 0.000 0.541 107 P HA 0.050 nan 4.420 nan 0.000 0.235 107 P C 0.494 177.692 177.300 -0.171 0.000 1.177 107 P CA 0.582 63.520 63.100 -0.269 0.000 0.785 107 P CB 0.239 31.713 31.700 -0.375 0.000 0.885 108 S N 0.109 115.717 115.700 -0.152 0.000 2.593 108 S HA 0.020 4.490 4.470 -0.000 0.000 0.217 108 S C 1.018 175.572 174.600 -0.077 0.000 0.966 108 S CA 0.509 58.647 58.200 -0.103 0.000 0.914 108 S CB -0.405 62.740 63.200 -0.091 0.000 0.776 108 S HN 0.135 nan 8.310 nan 0.000 0.523 109 D N 1.774 122.127 120.400 -0.078 0.000 2.339 109 D HA 0.083 4.723 4.640 -0.000 0.000 0.217 109 D C 0.877 177.147 176.300 -0.050 0.000 1.050 109 D CA 0.136 54.103 54.000 -0.056 0.000 0.856 109 D CB 0.180 40.949 40.800 -0.051 0.000 0.922 109 D HN 0.409 nan 8.370 nan 0.000 0.518 110 S N 0.062 115.727 115.700 -0.059 0.000 2.610 110 S HA 0.123 4.593 4.470 -0.000 0.000 0.273 110 S C 1.035 175.612 174.600 -0.038 0.000 1.274 110 S CA -0.632 57.540 58.200 -0.047 0.000 1.023 110 S CB 2.031 65.199 63.200 -0.053 0.000 0.962 110 S HN -0.079 nan 8.310 nan 0.000 0.523 111 N N 1.936 120.620 118.700 -0.027 0.000 2.300 111 N HA 0.014 4.754 4.740 -0.000 0.000 0.179 111 N C 1.673 177.171 175.510 -0.020 0.000 1.016 111 N CA 1.455 54.492 53.050 -0.022 0.000 0.876 111 N CB -0.534 37.944 38.487 -0.015 0.000 0.979 111 N HN 0.745 nan 8.380 nan 0.000 0.432 112 A N -0.054 122.755 122.820 -0.018 0.000 1.898 112 A HA 0.042 4.362 4.320 -0.000 0.000 0.214 112 A C 2.293 179.865 177.584 -0.020 0.000 1.183 112 A CA 1.252 53.282 52.037 -0.012 0.000 0.622 112 A CB -0.737 18.262 19.000 -0.001 0.000 0.824 112 A HN 0.138 nan 8.150 nan 0.000 0.444 113 V N 1.218 121.111 119.914 -0.034 0.000 2.216 113 V HA -0.281 3.839 4.120 -0.000 0.000 0.243 113 V C 2.966 179.032 176.094 -0.047 0.000 1.044 113 V CA 2.551 64.821 62.300 -0.049 0.000 0.995 113 V CB -1.379 30.400 31.823 -0.074 0.000 0.633 113 V HN 0.764 nan 8.190 nan 0.000 0.446 114 S N 0.103 115.775 115.700 -0.047 0.000 2.420 114 S HA -0.241 4.229 4.470 -0.000 0.000 0.237 114 S C 1.972 176.552 174.600 -0.033 0.000 1.023 114 S CA 1.922 60.097 58.200 -0.042 0.000 0.991 114 S CB -0.805 62.372 63.200 -0.038 0.000 0.792 114 S HN 0.460 nan 8.310 nan 0.000 0.488 115 L N 1.381 122.587 121.223 -0.028 0.000 2.027 115 L HA -0.074 4.266 4.340 -0.000 0.000 0.206 115 L C 2.736 179.592 176.870 -0.022 0.000 1.074 115 L CA 1.416 56.243 54.840 -0.021 0.000 0.745 115 L CB -0.453 41.597 42.059 -0.015 0.000 0.898 115 L HN 0.406 nan 8.230 nan 0.000 0.433 116 V N -4.012 115.887 119.914 -0.025 0.000 2.453 116 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 116 V C 2.483 178.555 176.094 -0.037 0.000 1.048 116 V CA 1.046 63.330 62.300 -0.026 0.000 1.049 116 V CB -0.751 31.056 31.823 -0.027 0.000 0.672 116 V HN 0.321 nan 8.190 nan 0.000 0.457 117 M N 0.250 119.824 119.600 -0.044 0.000 2.144 117 M HA -0.186 4.293 4.480 -0.000 0.000 0.260 117 M C 2.433 178.708 176.300 -0.041 0.000 1.067 117 M CA 2.054 57.324 55.300 -0.050 0.000 1.095 117 M CB -1.017 31.552 32.600 -0.052 0.000 1.365 117 M HN 0.422 nan 8.290 nan 0.000 0.406 118 R N -0.262 120.218 120.500 -0.033 0.000 2.073 118 R HA -0.115 4.225 4.340 -0.000 0.000 0.229 118 R C 2.362 178.647 176.300 -0.026 0.000 1.120 118 R CA 1.189 57.272 56.100 -0.028 0.000 0.967 118 R CB -0.099 30.187 30.300 -0.024 0.000 0.862 118 R HN 0.257 nan 8.270 nan 0.000 0.436 119 R N 0.687 121.173 120.500 -0.025 0.000 2.082 119 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 119 R C 2.175 178.459 176.300 -0.026 0.000 1.136 119 R CA 2.142 58.229 56.100 -0.022 0.000 0.935 119 R CB -0.427 29.862 30.300 -0.019 0.000 0.842 119 R HN 0.248 nan 8.270 nan 0.000 0.430 120 I N 0.234 120.783 120.570 -0.035 0.000 2.163 120 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 120 I C 2.873 178.966 176.117 -0.040 0.000 1.085 120 I CA 1.516 62.790 61.300 -0.043 0.000 1.347 120 I CB -0.429 37.535 38.000 -0.060 0.000 1.044 120 I HN 0.308 nan 8.210 nan 0.000 0.408 121 R N 1.395 121.873 120.500 -0.037 0.000 2.081 121 R HA -0.204 4.136 4.340 -0.000 0.000 0.235 121 R C 2.408 178.692 176.300 -0.027 0.000 1.131 121 R CA 1.607 57.688 56.100 -0.033 0.000 0.960 121 R CB -0.127 30.155 30.300 -0.031 0.000 0.856 121 R HN 0.219 nan 8.270 nan 0.000 0.436 122 K N 0.338 120.724 120.400 -0.024 0.000 2.155 122 K HA -0.160 4.160 4.320 -0.000 0.000 0.203 122 K C 1.746 178.335 176.600 -0.019 0.000 1.052 122 K CA 1.464 57.739 56.287 -0.020 0.000 0.948 122 K CB 0.078 32.568 32.500 -0.018 0.000 0.728 122 K HN 0.229 nan 8.250 nan 0.000 0.448 123 E N 0.196 120.384 120.200 -0.021 0.000 2.072 123 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 123 E C 1.647 178.234 176.600 -0.022 0.000 0.985 123 E CA 1.275 57.663 56.400 -0.020 0.000 0.801 123 E CB 0.119 29.806 29.700 -0.021 0.000 0.750 123 E HN 0.290 nan 8.360 nan 0.000 0.452 124 N N -0.308 118.376 118.700 -0.027 0.000 2.135 124 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 124 N C 1.698 177.195 175.510 -0.022 0.000 1.027 124 N CA 0.908 53.942 53.050 -0.028 0.000 0.849 124 N CB -0.129 38.336 38.487 -0.035 0.000 1.002 124 N HN 0.024 nan 8.380 nan 0.000 0.425 125 V N 0.521 120.423 119.914 -0.021 0.000 2.490 125 V HA -0.193 3.927 4.120 -0.000 0.000 0.250 125 V C 1.593 177.679 176.094 -0.014 0.000 1.061 125 V CA 1.919 64.209 62.300 -0.017 0.000 1.064 125 V CB -0.370 31.443 31.823 -0.017 0.000 0.670 125 V HN 0.218 nan 8.190 nan 0.000 0.461 126 D N 0.567 120.958 120.400 -0.015 0.000 2.103 126 D HA 0.006 4.646 4.640 -0.000 0.000 0.199 126 D C 2.035 178.328 176.300 -0.012 0.000 0.978 126 D CA 1.509 55.501 54.000 -0.012 0.000 0.829 126 D CB -0.295 40.498 40.800 -0.012 0.000 0.981 126 D HN 0.529 nan 8.370 nan 0.000 0.464 127 A N -0.608 122.204 122.820 -0.013 0.000 2.259 127 A HA 0.257 4.577 4.320 -0.000 0.000 0.212 127 A C 1.648 179.225 177.584 -0.011 0.000 1.178 127 A CA 1.515 53.544 52.037 -0.013 0.000 0.734 127 A CB -0.755 18.236 19.000 -0.016 0.000 0.774 127 A HN 0.451 nan 8.150 nan 0.000 0.481 128 G N -1.007 107.787 108.800 -0.011 0.000 2.131 128 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.223 128 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.223 128 G C -0.059 174.835 174.900 -0.009 0.000 0.990 128 G CA 0.296 45.391 45.100 -0.009 0.000 0.671 128 G HN 0.816 nan 8.290 nan 0.000 0.521 129 E N -0.075 120.118 120.200 -0.011 0.000 2.398 129 E HA 0.577 4.927 4.350 -0.000 0.000 0.263 129 E C 0.403 177.000 176.600 -0.006 0.000 1.046 129 E CA -0.342 56.052 56.400 -0.011 0.000 0.908 129 E CB 0.474 30.164 29.700 -0.016 0.000 0.963 129 E HN 0.419 nan 8.360 nan 0.000 0.431 130 R N 1.421 121.921 120.500 -0.000 0.000 2.740 130 R HA 0.576 4.916 4.340 -0.000 0.000 0.273 130 R C -1.726 174.583 176.300 0.015 0.000 0.998 130 R CA -0.518 55.585 56.100 0.005 0.000 0.900 130 R CB 1.882 32.186 30.300 0.007 0.000 1.223 130 R HN 0.537 nan 8.270 nan 0.000 0.466 131 A N 3.720 126.551 122.820 0.017 0.000 2.301 131 A HA 0.503 4.823 4.320 -0.000 0.000 0.312 131 A C -0.762 176.846 177.584 0.040 0.000 1.182 131 A CA -0.648 51.407 52.037 0.031 0.000 0.826 131 A CB 0.678 19.692 19.000 0.023 0.000 1.134 131 A HN 0.690 nan 8.150 nan 0.000 0.501 132 K N 1.503 121.945 120.400 0.070 0.000 2.280 132 K HA 0.682 5.002 4.320 -0.000 0.000 0.234 132 K C -0.697 175.899 176.600 -0.007 0.000 1.028 132 K CA -0.604 55.720 56.287 0.062 0.000 0.882 132 K CB 1.157 33.749 32.500 0.153 0.000 1.194 132 K HN 0.903 nan 8.250 nan 0.000 0.458 133 Q N -0.939 118.726 119.800 -0.225 0.000 2.615 133 Q HA 0.663 5.003 4.340 -0.000 0.000 0.298 133 Q C -1.020 174.285 176.000 -1.159 0.000 1.023 133 Q CA -1.244 54.263 55.803 -0.494 0.000 0.768 133 Q CB 1.451 30.084 28.738 -0.175 0.000 1.500 133 Q HN 0.664 nan 8.270 nan 0.000 0.441 134 A N 0.914 123.047 122.820 -1.145 0.000 2.507 134 A HA 0.250 4.570 4.320 -0.000 0.000 0.235 134 A C -0.293 177.069 177.584 -0.371 0.000 1.070 134 A CA -0.413 51.093 52.037 -0.885 0.000 0.768 134 A CB 0.030 18.838 19.000 -0.320 0.000 1.011 134 A HN 0.676 nan 8.150 nan 0.000 0.502 135 L N 1.727 122.908 121.223 -0.070 0.000 2.331 135 L HA 0.496 4.835 4.340 -0.000 0.000 0.278 135 L C 0.732 177.686 176.870 0.141 0.000 1.106 135 L CA -0.572 54.319 54.840 0.085 0.000 0.824 135 L CB 0.884 43.071 42.059 0.214 0.000 1.142 135 L HN 0.823 nan 8.230 nan 0.000 0.443 136 A N 5.423 128.291 122.820 0.080 0.000 2.491 136 A HA 0.071 4.391 4.320 -0.000 0.000 0.261 136 A C -0.523 177.111 177.584 0.083 0.000 1.101 136 A CA -0.105 51.952 52.037 0.034 0.000 0.772 136 A CB -0.266 18.722 19.000 -0.019 0.000 1.043 136 A HN 0.699 nan 8.150 nan 0.000 0.501 137 F N 3.793 123.614 119.950 -0.216 0.000 2.425 137 F HA 0.255 4.782 4.527 -0.000 0.000 0.354 137 F C 0.651 176.395 175.800 -0.093 0.000 1.162 137 F CA -0.542 57.201 58.000 -0.429 0.000 1.250 137 F CB 0.105 38.729 39.000 -0.627 0.000 1.579 137 F HN 0.758 nan 8.300 nan 0.000 0.589 138 E N 2.332 122.329 120.200 -0.338 0.000 2.605 138 E HA 0.025 4.375 4.350 -0.000 0.000 0.255 138 E C 1.012 177.372 176.600 -0.401 0.000 1.369 138 E CA -0.578 55.702 56.400 -0.200 0.000 1.017 138 E CB 0.519 30.176 29.700 -0.071 0.000 1.086 138 E HN 0.538 nan 8.360 nan 0.000 0.605 139 R N 0.620 121.015 120.500 -0.174 0.000 2.075 139 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 139 R C 2.311 178.487 176.300 -0.207 0.000 1.126 139 R CA 2.422 58.329 56.100 -0.322 0.000 0.963 139 R CB -1.125 29.114 30.300 -0.102 0.000 0.858 139 R HN 0.748 nan 8.270 nan 0.000 0.435 140 T N -1.186 113.303 114.554 -0.109 0.000 2.760 140 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 140 T C 1.310 175.995 174.700 -0.027 0.000 1.047 140 T CA 1.955 64.034 62.100 -0.036 0.000 1.139 140 T CB -0.416 68.460 68.868 0.013 0.000 0.855 140 T HN 0.324 nan 8.240 nan 0.000 0.471 141 D N -0.532 119.793 120.400 -0.125 0.000 2.213 141 D HA 0.081 4.721 4.640 -0.000 0.000 0.205 141 D C 1.555 177.835 176.300 -0.033 0.000 0.961 141 D CA 0.490 54.474 54.000 -0.027 0.000 0.853 141 D CB -0.305 40.410 40.800 -0.142 0.000 0.967 141 D HN 0.470 nan 8.370 nan 0.000 0.496 142 F N 2.031 121.678 119.950 -0.504 0.000 2.325 142 F HA -0.093 4.434 4.527 0.000 0.000 0.299 142 F C 1.681 177.415 175.800 -0.110 0.000 1.090 142 F CA 0.972 58.818 58.000 -0.258 0.000 1.392 142 F CB 0.223 38.886 39.000 -0.561 0.000 1.053 142 F HN -0.233 nan 8.300 nan 0.000 0.521 143 D N -0.412 119.948 120.400 -0.067 0.000 2.194 143 D HA -0.160 4.480 4.640 -0.000 0.000 0.204 143 D C 2.058 178.314 176.300 -0.074 0.000 0.964 143 D CA 0.870 54.818 54.000 -0.087 0.000 0.846 143 D CB -0.260 40.522 40.800 -0.031 0.000 0.962 143 D HN 0.420 nan 8.370 nan 0.000 0.490 144 Q N 0.324 120.118 119.800 -0.010 0.000 2.311 144 Q HA -0.025 4.315 4.340 -0.000 0.000 0.203 144 Q C 1.608 177.621 176.000 0.022 0.000 0.954 144 Q CA 0.554 56.371 55.803 0.022 0.000 0.885 144 Q CB 0.475 29.263 28.738 0.082 0.000 0.963 144 Q HN 0.020 nan 8.270 nan 0.000 0.471 145 V N 1.258 121.189 119.914 0.029 0.000 3.354 145 V HA -0.107 4.013 4.120 -0.000 0.000 0.258 145 V C 2.232 178.253 176.094 -0.122 0.000 1.159 145 V CA 1.330 63.647 62.300 0.028 0.000 1.125 145 V CB -0.282 31.641 31.823 0.167 0.000 0.774 145 V HN 0.414 nan 8.190 nan 0.000 0.464 146 R N 0.625 120.973 120.500 -0.254 0.000 2.075 146 R HA -0.079 4.260 4.340 -0.000 0.000 0.226 146 R C 2.392 178.605 176.300 -0.144 0.000 1.114 146 R CA 1.712 57.630 56.100 -0.304 0.000 0.972 146 R CB -0.778 29.276 30.300 -0.409 0.000 0.869 146 R HN 0.398 nan 8.270 nan 0.000 0.437 147 S N 2.491 118.132 115.700 -0.099 0.000 2.404 147 S HA -0.136 4.334 4.470 -0.000 0.000 0.216 147 S C 1.382 175.956 174.600 -0.043 0.000 1.039 147 S CA 1.212 59.378 58.200 -0.056 0.000 1.062 147 S CB -0.707 62.469 63.200 -0.039 0.000 1.046 147 S HN 0.433 nan 8.310 nan 0.000 0.415 148 L N 0.497 121.700 121.223 -0.034 0.000 2.450 148 L HA 0.447 4.786 4.340 -0.000 0.000 0.256 148 L C 0.659 177.516 176.870 -0.022 0.000 1.374 148 L CA 0.270 55.094 54.840 -0.025 0.000 1.210 148 L CB -0.709 41.336 42.059 -0.025 0.000 1.394 148 L HN 0.635 nan 8.230 nan 0.000 0.438 149 M N -1.143 118.443 119.600 -0.023 0.000 5.139 149 M HA -0.124 4.356 4.480 -0.000 0.000 0.645 149 M C 1.208 177.499 176.300 -0.015 0.000 2.194 149 M CA 0.383 55.674 55.300 -0.015 0.000 0.578 149 M CB -0.008 32.581 32.600 -0.018 0.000 2.105 149 M HN 0.588 nan 8.290 nan 0.000 0.765 150 E N 1.526 121.710 120.200 -0.026 0.000 2.028 150 E HA -0.047 4.303 4.350 -0.000 0.000 0.190 150 E C 0.304 176.903 176.600 -0.001 0.000 0.984 150 E CA 1.561 57.948 56.400 -0.021 0.000 0.800 150 E CB 0.144 29.823 29.700 -0.034 0.000 0.758 150 E HN 0.660 nan 8.360 nan 0.000 0.448 151 N N 1.207 119.906 118.700 -0.002 0.000 2.455 151 N HA 0.026 4.766 4.740 -0.000 0.000 0.258 151 N C -0.195 175.320 175.510 0.009 0.000 1.158 151 N CA -0.101 52.952 53.050 0.005 0.000 0.893 151 N CB 1.002 39.489 38.487 0.001 0.000 1.173 151 N HN -0.058 nan 8.380 nan 0.000 0.503 152 S N 0.790 116.498 115.700 0.014 0.000 2.646 152 S HA 0.228 4.698 4.470 -0.000 0.000 0.273 152 S C 0.206 174.823 174.600 0.027 0.000 1.168 152 S CA 0.004 58.215 58.200 0.019 0.000 1.013 152 S CB 1.014 64.227 63.200 0.022 0.000 1.098 152 S HN 0.273 nan 8.310 nan 0.000 0.544 153 D N -1.275 119.144 120.400 0.032 0.000 2.097 153 D HA 0.148 4.788 4.640 -0.000 0.000 0.325 153 D C -0.504 175.825 176.300 0.048 0.000 1.087 153 D CA -0.383 53.638 54.000 0.036 0.000 0.917 153 D CB -0.127 40.687 40.800 0.025 0.000 1.784 153 D HN 0.461 nan 8.370 nan 0.000 0.532 154 R N 1.219 121.746 120.500 0.045 0.000 2.474 154 R HA -0.043 4.297 4.340 -0.000 0.000 0.290 154 R C 0.727 177.081 176.300 0.089 0.000 0.918 154 R CA 0.001 56.134 56.100 0.055 0.000 1.130 154 R CB -0.108 30.218 30.300 0.043 0.000 0.881 154 R HN 0.261 nan 8.270 nan 0.000 0.416 155 C N 2.338 121.700 119.300 0.102 0.000 2.402 155 C HA -0.121 4.339 4.460 -0.000 0.000 0.301 155 C C 2.360 177.501 174.990 0.252 0.000 1.455 155 C CA 1.136 60.255 59.018 0.169 0.000 1.787 155 C CB -1.087 26.733 27.740 0.134 0.000 1.726 155 C HN 0.931 nan 8.230 nan 0.000 0.565 156 Q N -0.348 119.541 119.800 0.148 0.000 2.389 156 Q HA -0.027 4.312 4.340 -0.000 0.000 0.201 156 Q C 1.486 177.517 176.000 0.053 0.000 0.956 156 Q CA 0.884 56.743 55.803 0.094 0.000 0.871 156 Q CB -0.287 28.477 28.738 0.045 0.000 0.990 156 Q HN 0.423 nan 8.270 nan 0.000 0.554 157 D N 0.711 121.139 120.400 0.048 0.000 2.421 157 D HA -0.120 4.520 4.640 -0.000 0.000 0.223 157 D C 1.358 177.691 176.300 0.056 0.000 0.979 157 D CA 0.821 54.841 54.000 0.033 0.000 0.959 157 D CB 0.121 40.938 40.800 0.029 0.000 0.874 157 D HN 0.330 nan 8.370 nan 0.000 0.513 158 I N -0.765 119.869 120.570 0.107 0.000 2.512 158 I HA -0.062 4.108 4.170 -0.000 0.000 0.247 158 I C 2.413 178.610 176.117 0.133 0.000 1.094 158 I CA 0.010 61.407 61.300 0.161 0.000 1.427 158 I CB 0.035 38.187 38.000 0.255 0.000 1.149 158 I HN -0.138 nan 8.210 nan 0.000 0.438 159 R N 1.090 121.616 120.500 0.042 0.000 2.117 159 R HA -0.225 4.115 4.340 -0.000 0.000 0.243 159 R C 1.835 178.028 176.300 -0.177 0.000 1.143 159 R CA 1.943 57.735 56.100 -0.514 0.000 0.968 159 R CB -0.203 29.401 30.300 -1.160 0.000 0.863 159 R HN 0.331 nan 8.270 nan 0.000 0.444 160 N N 0.424 119.066 118.700 -0.098 0.000 2.142 160 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 160 N C 1.446 176.984 175.510 0.047 0.000 1.023 160 N CA 0.751 53.762 53.050 -0.064 0.000 0.852 160 N CB -0.189 38.249 38.487 -0.081 0.000 0.998 160 N HN 0.122 nan 8.380 nan 0.000 0.424 161 L N 0.164 121.424 121.223 0.061 0.000 2.291 161 L HA 0.140 4.479 4.340 -0.000 0.000 0.214 161 L C 1.799 178.779 176.870 0.184 0.000 1.120 161 L CA 0.837 55.729 54.840 0.087 0.000 0.799 161 L CB -0.503 41.577 42.059 0.036 0.000 0.925 161 L HN 0.115 nan 8.230 nan 0.000 0.446 162 A N -1.256 121.689 122.820 0.209 0.000 1.903 162 A HA -0.158 4.162 4.320 -0.000 0.000 0.213 162 A C 2.151 179.970 177.584 0.393 0.000 1.185 162 A CA 1.157 53.365 52.037 0.285 0.000 0.628 162 A CB -0.875 18.268 19.000 0.238 0.000 0.830 162 A HN 0.466 nan 8.150 nan 0.000 0.446 163 F N 0.945 121.018 119.950 0.205 0.000 2.102 163 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 163 F C 1.805 177.533 175.800 -0.120 0.000 1.105 163 F CA 1.600 59.503 58.000 -0.161 0.000 1.239 163 F CB -0.258 38.384 39.000 -0.597 0.000 0.991 163 F HN 0.116 nan 8.300 nan 0.000 0.474 164 L N 0.229 121.545 121.223 0.155 0.000 2.046 164 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 164 L C 2.795 179.791 176.870 0.210 0.000 1.077 164 L CA 1.389 56.271 54.840 0.071 0.000 0.747 164 L CB -1.769 40.413 42.059 0.204 0.000 0.896 164 L HN 0.401 nan 8.230 nan 0.000 0.432 165 G N 0.107 109.132 108.800 0.375 0.000 2.450 165 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 165 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 165 G C 1.597 176.496 174.900 -0.003 0.000 1.130 165 G CA 0.486 45.742 45.100 0.261 0.000 0.760 165 G HN 0.241 nan 8.290 nan 0.000 0.557 166 I N 0.970 121.532 120.570 -0.014 0.000 2.235 166 I HA -0.085 4.085 4.170 -0.000 0.000 0.241 166 I C 3.287 179.304 176.117 -0.166 0.000 1.085 166 I CA 0.921 62.177 61.300 -0.073 0.000 1.378 166 I CB -0.407 37.562 38.000 -0.052 0.000 1.076 166 I HN 0.256 nan 8.210 nan 0.000 0.415 167 A N -0.007 122.622 122.820 -0.318 0.000 1.986 167 A HA -0.305 4.015 4.320 -0.000 0.000 0.220 167 A C 2.212 179.762 177.584 -0.058 0.000 1.171 167 A CA 1.815 53.704 52.037 -0.245 0.000 0.640 167 A CB -0.943 17.879 19.000 -0.298 0.000 0.811 167 A HN 0.623 nan 8.150 nan 0.000 0.451 168 Y N -0.690 119.504 120.300 -0.177 0.000 2.503 168 Y HA 0.133 4.683 4.550 0.000 0.000 0.278 168 Y C 1.782 177.545 175.900 -0.229 0.000 1.111 168 Y CA 1.004 58.987 58.100 -0.195 0.000 1.270 168 Y CB 0.053 38.309 38.460 -0.339 0.000 1.063 168 Y HN 0.355 nan 8.280 nan 0.000 0.548 169 N N -0.542 118.141 118.700 -0.027 0.000 2.398 169 N HA -0.030 4.709 4.740 -0.000 0.000 0.188 169 N C 0.844 176.301 175.510 -0.090 0.000 1.122 169 N CA 1.222 54.247 53.050 -0.043 0.000 0.866 169 N CB 0.199 38.672 38.487 -0.023 0.000 0.970 169 N HN 0.441 nan 8.380 nan 0.000 0.462 170 T N -3.653 110.825 114.554 -0.127 0.000 3.191 170 T HA 0.103 4.453 4.350 -0.000 0.000 0.285 170 T C 0.453 175.051 174.700 -0.170 0.000 0.887 170 T CA -0.178 61.847 62.100 -0.125 0.000 0.881 170 T CB -0.462 68.349 68.868 -0.096 0.000 1.217 170 T HN 0.060 nan 8.240 nan 0.000 0.591 171 L N 0.878 121.980 121.223 -0.201 0.000 3.858 171 L HA -0.158 4.182 4.340 -0.000 0.000 0.425 171 L C 0.024 176.746 176.870 -0.247 0.000 1.177 171 L CA 0.147 54.841 54.840 -0.243 0.000 0.943 171 L CB -2.417 39.472 42.059 -0.283 0.000 1.861 171 L HN 0.420 nan 8.230 nan 0.000 0.985 172 L N 0.053 121.166 121.223 -0.185 0.000 2.436 172 L HA 0.299 4.639 4.340 -0.000 0.000 0.265 172 L C 1.311 178.099 176.870 -0.136 0.000 1.168 172 L CA -0.164 54.584 54.840 -0.152 0.000 0.815 172 L CB 0.629 42.624 42.059 -0.107 0.000 1.109 172 L HN 0.139 nan 8.230 nan 0.000 0.462 173 R N 1.285 121.724 120.500 -0.101 0.000 2.679 173 R HA 0.076 4.415 4.340 -0.000 0.000 0.269 173 R C 1.401 177.712 176.300 0.018 0.000 1.076 173 R CA 0.001 56.077 56.100 -0.040 0.000 1.160 173 R CB 0.330 30.628 30.300 -0.002 0.000 1.054 173 R HN 0.644 nan 8.270 nan 0.000 0.507 174 I N -0.836 119.789 120.570 0.091 0.000 2.361 174 I HA -0.165 4.005 4.170 -0.000 0.000 0.251 174 I C 1.652 177.845 176.117 0.127 0.000 1.133 174 I CA 1.805 63.198 61.300 0.155 0.000 1.413 174 I CB -0.345 37.809 38.000 0.257 0.000 1.073 174 I HN 0.578 nan 8.210 nan 0.000 0.424 175 A N 1.272 124.155 122.820 0.105 0.000 1.969 175 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 175 A C 2.187 179.829 177.584 0.097 0.000 1.169 175 A CA 1.623 53.722 52.037 0.105 0.000 0.635 175 A CB -0.558 18.506 19.000 0.106 0.000 0.810 175 A HN 0.633 nan 8.150 nan 0.000 0.445 176 E N -0.252 119.989 120.200 0.068 0.000 2.158 176 E HA 0.006 4.356 4.350 -0.000 0.000 0.191 176 E C 1.636 178.283 176.600 0.078 0.000 0.982 176 E CA 0.705 57.141 56.400 0.060 0.000 0.823 176 E CB -0.184 29.525 29.700 0.014 0.000 0.766 176 E HN 0.661 nan 8.360 nan 0.000 0.468 177 I N 1.213 121.818 120.570 0.059 0.000 2.614 177 I HA -0.217 3.953 4.170 -0.000 0.000 0.258 177 I C 2.329 178.527 176.117 0.135 0.000 1.189 177 I CA 0.467 61.800 61.300 0.055 0.000 1.462 177 I CB -0.288 37.678 38.000 -0.056 0.000 1.092 177 I HN 0.099 nan 8.210 nan 0.000 0.442 178 A N 1.414 124.324 122.820 0.150 0.000 1.835 178 A HA -0.116 4.204 4.320 -0.000 0.000 0.213 178 A C 2.311 180.076 177.584 0.302 0.000 1.210 178 A CA 0.881 53.029 52.037 0.186 0.000 0.605 178 A CB -0.540 18.535 19.000 0.125 0.000 0.860 178 A HN 0.256 nan 8.150 nan 0.000 0.447 179 R N -0.223 120.446 120.500 0.281 0.000 2.316 179 R HA -0.035 4.305 4.340 -0.000 0.000 0.232 179 R C -0.006 176.458 176.300 0.272 0.000 1.137 179 R CA 0.312 56.623 56.100 0.352 0.000 1.012 179 R CB -0.834 29.601 30.300 0.226 0.000 0.859 179 R HN 0.512 nan 8.270 nan 0.000 0.474 180 I N 2.307 123.024 120.570 0.246 0.000 2.872 180 I HA -0.087 4.083 4.170 -0.000 0.000 0.291 180 I C 0.721 176.948 176.117 0.183 0.000 1.216 180 I CA 0.600 62.015 61.300 0.191 0.000 1.424 180 I CB 0.271 38.405 38.000 0.224 0.000 1.351 180 I HN 0.179 nan 8.210 nan 0.000 0.592 181 R N 4.146 124.698 120.500 0.086 0.000 2.561 181 R HA 0.335 4.675 4.340 -0.000 0.000 0.266 181 R C 0.343 176.656 176.300 0.022 0.000 1.091 181 R CA -0.709 55.404 56.100 0.021 0.000 0.927 181 R CB 1.005 31.184 30.300 -0.201 0.000 1.240 181 R HN 0.396 nan 8.270 nan 0.000 0.449 182 V N 1.537 121.470 119.914 0.032 0.000 2.310 182 V HA -0.497 3.623 4.120 -0.000 0.000 0.254 182 V C 2.164 178.263 176.094 0.008 0.000 1.078 182 V CA 2.547 64.858 62.300 0.018 0.000 1.104 182 V CB -1.349 30.473 31.823 -0.001 0.000 0.786 182 V HN 0.907 nan 8.190 nan 0.000 0.469 183 K N 0.279 120.670 120.400 -0.014 0.000 2.049 183 K HA -0.327 3.993 4.320 -0.000 0.000 0.219 183 K C 1.805 178.403 176.600 -0.004 0.000 1.056 183 K CA 2.300 58.573 56.287 -0.023 0.000 0.946 183 K CB -0.910 31.565 32.500 -0.041 0.000 0.723 183 K HN 0.625 nan 8.250 nan 0.000 0.453 184 D N 0.642 121.058 120.400 0.026 0.000 2.254 184 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 184 D C 0.886 177.241 176.300 0.091 0.000 0.998 184 D CA 1.041 55.095 54.000 0.090 0.000 0.885 184 D CB -0.355 40.514 40.800 0.115 0.000 0.915 184 D HN 0.281 nan 8.370 nan 0.000 0.460 185 I N 0.261 120.867 120.570 0.060 0.000 2.472 185 I HA 0.194 4.364 4.170 -0.000 0.000 0.290 185 I C 0.670 176.809 176.117 0.037 0.000 1.016 185 I CA -0.299 61.035 61.300 0.057 0.000 1.348 185 I CB 1.236 39.267 38.000 0.052 0.000 1.417 185 I HN -0.104 nan 8.210 nan 0.000 0.521 186 S N 5.074 120.798 115.700 0.040 0.000 2.672 186 S HA 0.671 5.141 4.470 -0.000 0.000 0.271 186 S C -0.917 173.700 174.600 0.028 0.000 1.171 186 S CA -1.292 56.923 58.200 0.026 0.000 0.817 186 S CB 2.090 65.304 63.200 0.023 0.000 1.150 186 S HN 0.598 nan 8.310 nan 0.000 0.478 187 R N -0.213 120.300 120.500 0.021 0.000 2.750 187 R HA 0.711 5.051 4.340 -0.000 0.000 0.281 187 R C -1.172 175.139 176.300 0.019 0.000 0.972 187 R CA -0.739 55.374 56.100 0.022 0.000 0.912 187 R CB 2.101 32.412 30.300 0.018 0.000 1.187 187 R HN 0.681 nan 8.270 nan 0.000 0.464 188 T N 1.585 116.151 114.554 0.021 0.000 2.837 188 T HA 0.036 4.386 4.350 -0.000 0.000 0.285 188 T C 0.853 175.563 174.700 0.016 0.000 0.984 188 T CA -0.646 61.465 62.100 0.018 0.000 1.049 188 T CB 0.865 69.745 68.868 0.019 0.000 0.947 188 T HN 0.583 nan 8.240 nan 0.000 0.472 189 D N 2.319 122.727 120.400 0.013 0.000 2.417 189 D HA -0.095 4.544 4.640 -0.000 0.000 0.225 189 D C 1.767 178.075 176.300 0.012 0.000 0.983 189 D CA 0.507 54.514 54.000 0.011 0.000 0.949 189 D CB -0.248 40.558 40.800 0.009 0.000 0.879 189 D HN 0.717 nan 8.370 nan 0.000 0.520 190 G N 0.347 109.156 108.800 0.014 0.000 2.464 190 G HA2 0.182 4.142 3.960 -0.000 0.000 0.217 190 G HA3 0.182 4.142 3.960 -0.000 0.000 0.217 190 G C 1.262 176.172 174.900 0.017 0.000 1.138 190 G CA 0.398 45.507 45.100 0.015 0.000 0.793 190 G HN 0.641 nan 8.290 nan 0.000 0.539 191 G N -0.255 108.555 108.800 0.018 0.000 2.173 191 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.174 191 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.174 191 G C 0.063 174.978 174.900 0.025 0.000 1.025 191 G CA -0.052 45.060 45.100 0.020 0.000 0.706 191 G HN 0.924 nan 8.290 nan 0.000 0.499 192 R N -0.585 119.930 120.500 0.026 0.000 2.621 192 R HA 0.795 5.134 4.340 -0.000 0.000 0.292 192 R C 0.616 176.936 176.300 0.033 0.000 0.969 192 R CA -1.290 54.829 56.100 0.031 0.000 0.887 192 R CB 1.313 31.631 30.300 0.029 0.000 1.180 192 R HN 0.176 nan 8.270 nan 0.000 0.450 193 M N 2.169 121.793 119.600 0.040 0.000 2.184 193 M HA 0.132 4.612 4.480 -0.000 0.000 0.296 193 M C -0.196 176.129 176.300 0.041 0.000 1.165 193 M CA 0.200 55.526 55.300 0.043 0.000 1.175 193 M CB 0.298 32.931 32.600 0.054 0.000 1.392 193 M HN 0.634 nan 8.290 nan 0.000 0.457 194 L N 2.037 123.288 121.223 0.045 0.000 2.628 194 L HA 0.418 4.758 4.340 -0.000 0.000 0.258 194 L C -1.211 175.696 176.870 0.060 0.000 1.027 194 L CA -0.033 54.834 54.840 0.044 0.000 0.910 194 L CB 0.741 42.824 42.059 0.041 0.000 1.157 194 L HN 0.545 nan 8.230 nan 0.000 0.452 195 I N 4.086 124.691 120.570 0.058 0.000 2.581 195 I HA 0.038 4.208 4.170 -0.000 0.000 0.285 195 I C 0.626 176.788 176.117 0.075 0.000 1.129 195 I CA 0.082 61.426 61.300 0.073 0.000 1.397 195 I CB 0.132 38.171 38.000 0.064 0.000 1.399 195 I HN 0.550 nan 8.210 nan 0.000 0.537 196 H N 7.820 126.900 119.070 0.017 0.000 2.803 196 H HA 0.132 4.688 4.556 -0.000 0.000 0.330 196 H C 0.060 175.396 175.328 0.013 0.000 1.057 196 H CA 0.070 56.124 56.048 0.010 0.000 1.458 196 H CB 1.403 31.169 29.762 0.007 0.000 1.470 196 H HN 0.637 nan 8.280 nan 0.000 0.560 197 I N 5.627 125.961 120.570 -0.394 0.000 3.837 197 I HA 0.186 4.356 4.170 -0.000 0.000 0.332 197 I C 0.841 176.818 176.117 -0.234 0.000 1.484 197 I CA -0.293 60.873 61.300 -0.224 0.000 1.223 197 I CB -0.809 37.090 38.000 -0.168 0.000 1.257 197 I HN 0.669 nan 8.210 nan 0.000 0.421 198 G N 1.429 110.115 108.800 -0.190 0.000 2.902 198 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.240 198 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.240 198 G C 0.144 175.059 174.900 0.025 0.000 1.244 198 G CA -0.345 44.774 45.100 0.032 0.000 0.862 198 G HN 0.691 nan 8.290 nan 0.000 0.603 199 R N -0.137 120.390 120.500 0.044 0.000 3.059 199 R HA -0.160 4.180 4.340 -0.000 0.000 0.251 199 R C 0.766 177.078 176.300 0.020 0.000 0.886 199 R CA 0.687 56.809 56.100 0.038 0.000 0.634 199 R CB -2.509 27.822 30.300 0.053 0.000 1.282 199 R HN 0.661 nan 8.270 nan 0.000 0.487 200 T N 0.881 115.436 114.554 0.001 0.000 2.895 200 T HA 0.098 4.448 4.350 -0.000 0.000 0.386 200 T C 1.060 175.765 174.700 0.007 0.000 1.112 200 T CA 0.006 62.100 62.100 -0.011 0.000 1.070 200 T CB 0.372 69.226 68.868 -0.023 0.000 1.319 200 T HN 0.252 nan 8.240 nan 0.000 0.519 201 K N 0.603 121.004 120.400 0.002 0.000 3.257 201 K HA 0.398 4.718 4.320 -0.000 0.000 0.196 201 K C -1.330 175.274 176.600 0.006 0.000 1.089 201 K CA -0.148 56.148 56.287 0.014 0.000 0.959 201 K CB 0.513 33.026 32.500 0.023 0.000 0.719 201 K HN 0.683 nan 8.250 nan 0.000 0.446 202 T N -0.372 114.182 114.554 0.000 0.000 3.343 202 T HA 0.036 4.386 4.350 -0.000 0.000 0.383 202 T C -0.003 174.694 174.700 -0.005 0.000 1.615 202 T CA -0.732 61.366 62.100 -0.004 0.000 1.153 202 T CB 1.055 69.917 68.868 -0.011 0.000 1.434 202 T HN 0.010 nan 8.240 nan 0.000 0.476 203 L N 3.324 124.544 121.223 -0.004 0.000 1.989 203 L HA 0.127 4.467 4.340 -0.000 0.000 0.211 203 L C 0.818 177.685 176.870 -0.006 0.000 1.071 203 L CA 2.156 56.995 54.840 -0.003 0.000 0.749 203 L CB -0.064 41.993 42.059 -0.003 0.000 0.890 203 L HN 0.603 nan 8.230 nan 0.000 0.431 204 V N 0.844 120.753 119.914 -0.008 0.000 2.320 204 V HA 0.189 4.308 4.120 -0.000 0.000 0.265 204 V C 0.453 176.538 176.094 -0.015 0.000 1.048 204 V CA -0.172 62.122 62.300 -0.010 0.000 0.865 204 V CB 0.368 32.186 31.823 -0.008 0.000 1.043 204 V HN 0.337 nan 8.190 nan 0.000 0.474 205 S N 3.520 119.208 115.700 -0.020 0.000 2.498 205 S HA 0.022 4.492 4.470 -0.000 0.000 0.314 205 S C 1.667 176.247 174.600 -0.033 0.000 1.141 205 S CA 0.279 58.460 58.200 -0.031 0.000 1.087 205 S CB 0.439 63.615 63.200 -0.040 0.000 1.178 205 S HN 0.979 nan 8.310 nan 0.000 0.533 206 T N 3.590 118.125 114.554 -0.032 0.000 2.977 206 T HA 0.106 4.456 4.350 -0.000 0.000 0.271 206 T C 0.706 175.381 174.700 -0.042 0.000 1.105 206 T CA 1.023 63.107 62.100 -0.026 0.000 1.116 206 T CB -0.270 68.590 68.868 -0.013 0.000 0.878 206 T HN 0.683 nan 8.240 nan 0.000 0.509 207 A N 0.028 122.809 122.820 -0.066 0.000 2.256 207 A HA 0.763 5.083 4.320 -0.000 0.000 0.318 207 A C 1.173 178.716 177.584 -0.069 0.000 1.103 207 A CA -0.310 51.676 52.037 -0.085 0.000 0.860 207 A CB 0.298 19.225 19.000 -0.121 0.000 1.182 207 A HN 0.485 nan 8.150 nan 0.000 0.501 208 G N -1.442 107.315 108.800 -0.071 0.000 2.335 208 G HA2 0.335 4.294 3.960 -0.000 0.000 0.285 208 G HA3 0.335 4.294 3.960 -0.000 0.000 0.285 208 G C 0.186 175.037 174.900 -0.081 0.000 1.448 208 G CA 0.762 45.823 45.100 -0.064 0.000 1.070 208 G HN 1.157 nan 8.290 nan 0.000 0.564 209 V N -0.290 119.567 119.914 -0.094 0.000 3.537 209 V HA 0.354 4.474 4.120 -0.000 0.000 0.315 209 V C -0.317 175.665 176.094 -0.187 0.000 1.541 209 V CA 0.096 62.305 62.300 -0.151 0.000 1.160 209 V CB 0.076 31.840 31.823 -0.098 0.000 0.998 209 V HN 0.655 nan 8.190 nan 0.000 0.473 210 E N 0.894 121.027 120.200 -0.113 0.000 2.670 210 E HA 0.280 4.630 4.350 -0.000 0.000 0.349 210 E C -1.213 175.361 176.600 -0.044 0.000 0.918 210 E CA -0.453 55.906 56.400 -0.068 0.000 0.774 210 E CB 1.589 31.279 29.700 -0.016 0.000 1.409 210 E HN 0.052 nan 8.360 nan 0.000 0.397 211 K N 1.054 121.430 120.400 -0.039 0.000 2.098 211 K HA 0.774 5.094 4.320 -0.000 0.000 0.258 211 K C -0.606 175.990 176.600 -0.008 0.000 0.973 211 K CA -0.737 55.530 56.287 -0.032 0.000 0.898 211 K CB 1.913 34.387 32.500 -0.043 0.000 1.057 211 K HN 0.470 nan 8.250 nan 0.000 0.447 212 A N 3.589 126.406 122.820 -0.006 0.000 2.375 212 A HA 0.359 4.679 4.320 -0.000 0.000 0.291 212 A C -0.450 177.141 177.584 0.013 0.000 1.160 212 A CA -0.781 51.262 52.037 0.010 0.000 0.747 212 A CB 0.462 19.469 19.000 0.011 0.000 1.170 212 A HN 0.443 nan 8.150 nan 0.000 0.458 213 L N 2.131 123.369 121.223 0.026 0.000 2.506 213 L HA 0.099 4.439 4.340 -0.000 0.000 0.281 213 L C 1.744 178.635 176.870 0.034 0.000 1.228 213 L CA 0.818 55.678 54.840 0.034 0.000 0.850 213 L CB -0.072 42.019 42.059 0.055 0.000 1.110 213 L HN 1.020 nan 8.230 nan 0.000 0.496 214 S N 3.028 118.750 115.700 0.037 0.000 2.463 214 S HA 0.123 4.593 4.470 -0.000 0.000 0.241 214 S C 1.243 175.870 174.600 0.046 0.000 1.299 214 S CA -0.136 58.087 58.200 0.039 0.000 0.979 214 S CB 0.185 63.411 63.200 0.043 0.000 0.950 214 S HN 0.528 nan 8.310 nan 0.000 0.516 215 L N -0.021 121.230 121.223 0.047 0.000 2.130 215 L HA 0.218 4.558 4.340 -0.000 0.000 0.200 215 L C 2.920 179.826 176.870 0.059 0.000 1.075 215 L CA 1.126 55.994 54.840 0.047 0.000 0.768 215 L CB -1.283 40.799 42.059 0.039 0.000 0.933 215 L HN 0.912 nan 8.230 nan 0.000 0.451 216 G N -0.408 108.434 108.800 0.071 0.000 2.433 216 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 216 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 216 G C 1.524 176.491 174.900 0.113 0.000 1.186 216 G CA 0.913 46.066 45.100 0.088 0.000 0.779 216 G HN 0.176 nan 8.290 nan 0.000 0.543 217 V N 1.163 121.155 119.914 0.129 0.000 2.546 217 V HA -0.214 3.905 4.120 -0.000 0.000 0.254 217 V C 3.071 179.239 176.094 0.122 0.000 1.076 217 V CA 2.293 64.681 62.300 0.147 0.000 1.087 217 V CB -0.948 30.939 31.823 0.106 0.000 0.674 217 V HN 0.391 nan 8.190 nan 0.000 0.470 218 T N -0.606 114.004 114.554 0.093 0.000 2.668 218 T HA -0.207 4.143 4.350 -0.000 0.000 0.262 218 T C 1.971 176.721 174.700 0.083 0.000 1.045 218 T CA 1.713 63.861 62.100 0.081 0.000 1.152 218 T CB -0.198 68.706 68.868 0.060 0.000 0.864 218 T HN 0.433 nan 8.240 nan 0.000 0.419 219 K N 0.644 121.089 120.400 0.075 0.000 2.059 219 K HA -0.089 4.230 4.320 -0.000 0.000 0.212 219 K C 2.284 178.935 176.600 0.085 0.000 1.050 219 K CA 1.325 57.652 56.287 0.068 0.000 0.927 219 K CB -0.437 32.098 32.500 0.059 0.000 0.714 219 K HN 0.236 nan 8.250 nan 0.000 0.447 220 L N 0.484 121.771 121.223 0.106 0.000 2.191 220 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 220 L C 2.045 179.010 176.870 0.159 0.000 1.103 220 L CA 0.785 55.702 54.840 0.129 0.000 0.769 220 L CB 0.025 42.175 42.059 0.153 0.000 0.908 220 L HN 0.115 nan 8.230 nan 0.000 0.438 221 V N -1.046 118.960 119.914 0.153 0.000 2.788 221 V HA -0.164 3.956 4.120 -0.000 0.000 0.251 221 V C 2.186 178.367 176.094 0.146 0.000 1.068 221 V CA 1.086 63.489 62.300 0.172 0.000 1.090 221 V CB -0.053 31.861 31.823 0.152 0.000 0.710 221 V HN 0.407 nan 8.190 nan 0.000 0.467 222 E N 0.212 120.470 120.200 0.097 0.000 2.051 222 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 222 E C 2.376 179.001 176.600 0.041 0.000 0.991 222 E CA 1.293 57.724 56.400 0.052 0.000 0.799 222 E CB -0.111 29.612 29.700 0.038 0.000 0.748 222 E HN 0.408 nan 8.360 nan 0.000 0.449 223 R N 0.673 121.217 120.500 0.072 0.000 2.143 223 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 223 R C 2.323 178.666 176.300 0.071 0.000 1.126 223 R CA 2.215 58.356 56.100 0.069 0.000 0.927 223 R CB -0.628 29.731 30.300 0.099 0.000 0.860 223 R HN 0.453 nan 8.270 nan 0.000 0.433 224 W N 1.318 122.606 121.300 -0.020 0.000 2.341 224 W HA -0.205 4.454 4.660 -0.001 0.000 0.283 224 W C 1.340 177.812 176.519 -0.078 0.000 1.215 224 W CA 1.159 58.474 57.345 -0.049 0.000 1.211 224 W CB -0.135 29.279 29.460 -0.077 0.000 1.131 224 W HN 0.247 nan 8.180 nan 0.000 0.552 225 I N 1.449 121.832 120.570 -0.311 0.000 2.353 225 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 225 I C 2.760 178.659 176.117 -0.364 0.000 1.119 225 I CA 1.588 62.642 61.300 -0.410 0.000 1.417 225 I CB -0.710 37.196 38.000 -0.157 0.000 1.078 225 I HN -0.020 nan 8.210 nan 0.000 0.421 226 S N 0.789 116.347 115.700 -0.238 0.000 2.335 226 S HA -0.100 4.370 4.470 -0.000 0.000 0.217 226 S C 2.059 176.524 174.600 -0.224 0.000 1.032 226 S CA 0.824 58.916 58.200 -0.179 0.000 0.985 226 S CB -0.993 62.147 63.200 -0.101 0.000 0.896 226 S HN 0.169 nan 8.310 nan 0.000 0.445 227 V N 3.308 123.090 119.914 -0.220 0.000 2.277 227 V HA -0.233 3.887 4.120 -0.000 0.000 0.253 227 V C 3.179 179.080 176.094 -0.322 0.000 1.067 227 V CA 2.446 64.624 62.300 -0.204 0.000 1.047 227 V CB -1.351 30.401 31.823 -0.120 0.000 0.649 227 V HN 0.858 nan 8.190 nan 0.000 0.447 228 S N -0.293 115.019 115.700 -0.646 0.000 2.446 228 S HA 0.161 4.631 4.470 -0.000 0.000 0.225 228 S C 1.645 175.974 174.600 -0.452 0.000 1.016 228 S CA 0.700 58.438 58.200 -0.770 0.000 0.943 228 S CB 0.016 62.119 63.200 -1.827 0.000 0.786 228 S HN 1.433 nan 8.310 nan 0.000 0.508 229 G N 1.007 109.571 108.800 -0.392 0.000 2.338 229 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.296 229 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.296 229 G C 0.461 175.245 174.900 -0.192 0.000 1.040 229 G CA 0.325 45.284 45.100 -0.235 0.000 1.004 229 G HN 0.688 nan 8.290 nan 0.000 0.509 230 V N -0.332 119.443 119.914 -0.232 0.000 2.951 230 V HA 0.079 4.199 4.120 -0.000 0.000 0.255 230 V C 3.076 179.124 176.094 -0.077 0.000 1.088 230 V CA 2.013 64.246 62.300 -0.111 0.000 1.109 230 V CB -0.633 31.149 31.823 -0.068 0.000 0.724 230 V HN 0.981 nan 8.190 nan 0.000 0.471 231 A N 0.484 123.238 122.820 -0.110 0.000 1.894 231 A HA -0.389 3.931 4.320 -0.000 0.000 0.220 231 A C 1.985 179.539 177.584 -0.050 0.000 1.237 231 A CA 2.515 54.506 52.037 -0.077 0.000 0.660 231 A CB -0.880 18.066 19.000 -0.090 0.000 0.835 231 A HN 0.537 nan 8.150 nan 0.000 0.461 232 D N 0.049 120.418 120.400 -0.051 0.000 2.708 232 D HA -0.196 4.444 4.640 -0.000 0.000 0.217 232 D C 0.531 176.816 176.300 -0.024 0.000 1.094 232 D CA 1.868 55.847 54.000 -0.035 0.000 0.941 232 D CB -0.490 40.291 40.800 -0.031 0.000 1.220 232 D HN 0.501 nan 8.370 nan 0.000 0.495 233 D N 0.179 120.570 120.400 -0.016 0.000 2.312 233 D HA 0.045 4.685 4.640 -0.000 0.000 0.252 233 D C -1.595 174.698 176.300 -0.013 0.000 1.150 233 D CA -1.628 52.366 54.000 -0.010 0.000 0.870 233 D CB 1.771 42.573 40.800 0.003 0.000 1.153 233 D HN 0.006 nan 8.370 nan 0.000 0.457 234 P HA -0.070 nan 4.420 nan 0.000 0.222 234 P C 0.598 177.871 177.300 -0.044 0.000 1.153 234 P CA 0.766 63.849 63.100 -0.027 0.000 0.798 234 P CB 0.393 32.076 31.700 -0.028 0.000 0.796 235 N N -0.525 118.147 118.700 -0.047 0.000 2.381 235 N HA -0.050 4.690 4.740 -0.000 0.000 0.182 235 N C 0.526 175.960 175.510 -0.127 0.000 1.025 235 N CA -0.016 52.981 53.050 -0.088 0.000 0.888 235 N CB -0.328 38.127 38.487 -0.054 0.000 0.965 235 N HN 0.150 nan 8.380 nan 0.000 0.438 236 N N 0.912 119.597 118.700 -0.025 0.000 2.329 236 N HA -0.060 4.680 4.740 -0.000 0.000 0.237 236 N C -0.748 174.801 175.510 0.065 0.000 1.258 236 N CA 0.589 53.685 53.050 0.077 0.000 0.866 236 N CB 0.187 38.727 38.487 0.088 0.000 1.102 236 N HN 0.083 nan 8.380 nan 0.000 0.440 237 Y N 1.382 121.743 120.300 0.101 0.000 2.327 237 Y HA 0.160 4.709 4.550 -0.000 0.000 0.336 237 Y C 1.664 177.674 175.900 0.182 0.000 1.035 237 Y CA -0.435 57.751 58.100 0.143 0.000 1.165 237 Y CB 0.580 39.135 38.460 0.158 0.000 1.181 237 Y HN 0.440 nan 8.280 nan 0.000 0.494 238 L N 1.999 123.412 121.223 0.317 0.000 2.058 238 L HA -0.282 4.058 4.340 -0.000 0.000 0.226 238 L C 0.055 177.092 176.870 0.279 0.000 1.089 238 L CA 1.747 56.731 54.840 0.240 0.000 0.799 238 L CB -0.111 42.085 42.059 0.228 0.000 0.900 238 L HN 0.465 nan 8.230 nan 0.000 0.442 239 F N -1.600 118.566 119.950 0.361 0.000 2.411 239 F HA 0.447 4.974 4.527 -0.000 0.000 0.324 239 F C 0.612 176.572 175.800 0.267 0.000 1.086 239 F CA -0.388 57.784 58.000 0.288 0.000 1.028 239 F CB 1.165 40.205 39.000 0.066 0.000 1.284 239 F HN 0.221 nan 8.300 nan 0.000 0.501 240 C N -0.750 118.799 119.300 0.414 0.000 3.216 240 C HA 0.532 4.992 4.460 -0.000 0.000 0.346 240 C C -0.507 174.603 174.990 0.200 0.000 1.384 240 C CA -1.618 57.565 59.018 0.275 0.000 1.208 240 C CB 1.221 29.143 27.740 0.303 0.000 1.483 240 C HN 0.970 nan 8.230 nan 0.000 0.453 241 R N 0.133 120.713 120.500 0.132 0.000 2.734 241 R HA 0.561 4.901 4.340 -0.000 0.000 0.266 241 R C -1.156 175.219 176.300 0.125 0.000 1.044 241 R CA 0.225 56.377 56.100 0.087 0.000 1.128 241 R CB 0.444 30.778 30.300 0.057 0.000 1.010 241 R HN 0.738 nan 8.270 nan 0.000 0.461 242 V N 4.657 124.625 119.914 0.089 0.000 2.555 242 V HA 0.231 4.351 4.120 -0.000 0.000 0.283 242 V C -0.553 175.577 176.094 0.061 0.000 1.020 242 V CA -0.724 61.639 62.300 0.105 0.000 0.883 242 V CB 1.503 33.406 31.823 0.133 0.000 1.030 242 V HN 0.838 nan 8.190 nan 0.000 0.448 243 R N 2.518 123.050 120.500 0.053 0.000 2.822 243 R HA 0.195 4.535 4.340 -0.000 0.000 0.277 243 R C 1.546 177.864 176.300 0.031 0.000 1.102 243 R CA -0.257 55.864 56.100 0.035 0.000 1.207 243 R CB 0.398 30.716 30.300 0.030 0.000 1.139 243 R HN 0.718 nan 8.270 nan 0.000 0.557 244 K N 0.530 120.943 120.400 0.021 0.000 2.520 244 K HA -0.231 4.089 4.320 -0.000 0.000 0.197 244 K C 0.514 177.125 176.600 0.019 0.000 1.044 244 K CA 1.998 58.296 56.287 0.018 0.000 0.938 244 K CB -0.422 32.086 32.500 0.012 0.000 0.767 244 K HN 0.556 nan 8.250 nan 0.000 0.481 245 N N 0.740 119.454 118.700 0.023 0.000 2.240 245 N HA 0.025 4.765 4.740 -0.000 0.000 0.187 245 N C 1.027 176.554 175.510 0.029 0.000 1.042 245 N CA 0.845 53.908 53.050 0.022 0.000 0.861 245 N CB -0.072 38.427 38.487 0.020 0.000 1.026 245 N HN 0.223 nan 8.380 nan 0.000 0.441 246 G N -1.047 107.777 108.800 0.039 0.000 2.370 246 G HA2 0.161 4.121 3.960 -0.000 0.000 0.225 246 G HA3 0.161 4.121 3.960 -0.000 0.000 0.225 246 G C -1.278 173.656 174.900 0.057 0.000 1.109 246 G CA -0.212 44.920 45.100 0.053 0.000 0.871 246 G HN 0.308 nan 8.290 nan 0.000 0.498 247 V N 0.322 120.272 119.914 0.060 0.000 2.623 247 V HA 0.836 4.956 4.120 -0.000 0.000 0.304 247 V C 0.628 176.764 176.094 0.071 0.000 1.054 247 V CA -0.514 61.815 62.300 0.048 0.000 0.882 247 V CB 1.716 33.554 31.823 0.025 0.000 1.002 247 V HN 1.167 nan 8.190 nan 0.000 0.424 248 A N 3.280 126.137 122.820 0.061 0.000 2.440 248 A HA 0.723 5.043 4.320 -0.000 0.000 0.251 248 A C 0.580 178.196 177.584 0.053 0.000 1.089 248 A CA 0.292 52.385 52.037 0.094 0.000 0.779 248 A CB 0.575 19.567 19.000 -0.012 0.000 1.022 248 A HN 1.582 nan 8.150 nan 0.000 0.492 249 A N 4.849 127.721 122.820 0.087 0.000 2.937 249 A HA 0.613 4.932 4.320 -0.000 0.000 0.338 249 A C -2.293 175.335 177.584 0.074 0.000 1.273 249 A CA -1.406 50.668 52.037 0.061 0.000 0.937 249 A CB -0.571 18.463 19.000 0.057 0.000 1.133 249 A HN 0.655 nan 8.150 nan 0.000 0.491 250 P HA 0.266 nan 4.420 nan 0.000 0.270 250 P C 0.174 177.524 177.300 0.083 0.000 1.221 250 P CA 0.391 63.535 63.100 0.074 0.000 0.788 250 P CB 0.628 32.344 31.700 0.027 0.000 0.904 251 S N -0.684 115.089 115.700 0.121 0.000 2.597 251 S HA 0.595 5.064 4.470 -0.000 0.000 0.274 251 S C -1.205 173.534 174.600 0.232 0.000 1.132 251 S CA -0.001 58.277 58.200 0.129 0.000 0.835 251 S CB 0.440 63.694 63.200 0.090 0.000 1.092 251 S HN 0.376 nan 8.310 nan 0.000 0.457 252 A N 1.378 124.336 122.820 0.230 0.000 2.605 252 A HA 0.447 4.766 4.320 -0.000 0.000 0.292 252 A C 0.926 178.739 177.584 0.382 0.000 1.055 252 A CA 0.751 52.996 52.037 0.348 0.000 0.969 252 A CB -0.368 18.724 19.000 0.153 0.000 1.236 252 A HN 1.015 nan 8.150 nan 0.000 0.534 253 T N -3.668 111.035 114.554 0.249 0.000 3.058 253 T HA 0.253 4.603 4.350 -0.000 0.000 0.247 253 T C 0.696 175.429 174.700 0.055 0.000 0.987 253 T CA 0.515 62.712 62.100 0.162 0.000 1.062 253 T CB 0.114 69.033 68.868 0.086 0.000 1.048 253 T HN 0.105 nan 8.240 nan 0.000 0.468 254 S N 2.453 118.123 115.700 -0.050 0.000 2.454 254 S HA 0.511 4.981 4.470 -0.000 0.000 0.306 254 S C -0.575 173.784 174.600 -0.401 0.000 1.100 254 S CA -1.005 57.096 58.200 -0.165 0.000 1.087 254 S CB 1.577 64.732 63.200 -0.074 0.000 1.019 254 S HN 0.602 nan 8.310 nan 0.000 0.480 255 Q N 1.791 121.284 119.800 -0.510 0.000 2.214 255 Q HA 0.505 4.845 4.340 -0.000 0.000 0.251 255 Q C -0.542 175.335 176.000 -0.203 0.000 0.936 255 Q CA -0.854 54.601 55.803 -0.581 0.000 0.894 255 Q CB 0.974 29.361 28.738 -0.585 0.000 1.252 255 Q HN 0.562 nan 8.270 nan 0.000 0.448 256 L N 3.532 124.701 121.223 -0.090 0.000 2.505 256 L HA 0.032 4.372 4.340 -0.000 0.000 0.279 256 L C -0.014 176.837 176.870 -0.032 0.000 1.211 256 L CA 0.054 54.879 54.840 -0.025 0.000 1.059 256 L CB -0.256 41.825 42.059 0.037 0.000 1.340 256 L HN 1.010 nan 8.230 nan 0.000 0.447 257 S N 1.578 117.256 115.700 -0.036 0.000 2.688 257 S HA -0.226 4.243 4.470 -0.000 0.000 0.324 257 S C 1.522 176.123 174.600 0.002 0.000 1.240 257 S CA 0.591 58.782 58.200 -0.015 0.000 1.011 257 S CB 0.263 63.455 63.200 -0.014 0.000 0.676 257 S HN 0.826 nan 8.310 nan 0.000 0.454 258 T N 1.084 115.657 114.554 0.033 0.000 2.674 258 T HA -0.209 4.141 4.350 -0.000 0.000 0.265 258 T C 1.805 176.529 174.700 0.040 0.000 1.039 258 T CA 1.343 63.477 62.100 0.058 0.000 1.150 258 T CB -0.518 68.401 68.868 0.084 0.000 0.864 258 T HN 0.732 nan 8.240 nan 0.000 0.427 259 R N 2.237 122.754 120.500 0.028 0.000 2.113 259 R HA -0.006 4.334 4.340 -0.000 0.000 0.244 259 R C 2.618 178.913 176.300 -0.009 0.000 1.142 259 R CA 1.925 58.033 56.100 0.015 0.000 0.953 259 R CB -1.343 28.963 30.300 0.009 0.000 0.860 259 R HN 0.578 nan 8.270 nan 0.000 0.438 260 A N 0.502 123.303 122.820 -0.033 0.000 1.842 260 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 260 A C 2.292 179.792 177.584 -0.139 0.000 1.206 260 A CA 1.959 53.949 52.037 -0.079 0.000 0.630 260 A CB -1.065 17.882 19.000 -0.087 0.000 0.839 260 A HN 0.369 nan 8.150 nan 0.000 0.447 261 L N -0.517 120.599 121.223 -0.177 0.000 2.089 261 L HA -0.283 4.057 4.340 -0.000 0.000 0.213 261 L C 2.665 179.476 176.870 -0.097 0.000 1.079 261 L CA 1.897 56.535 54.840 -0.336 0.000 0.758 261 L CB -0.875 41.092 42.059 -0.153 0.000 0.891 261 L HN 0.557 nan 8.230 nan 0.000 0.433 262 E N 0.033 120.279 120.200 0.076 0.000 2.051 262 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 262 E C 2.256 178.953 176.600 0.163 0.000 0.991 262 E CA 1.179 57.697 56.400 0.197 0.000 0.799 262 E CB -0.404 29.360 29.700 0.107 0.000 0.748 262 E HN 0.595 nan 8.360 nan 0.000 0.449 263 G N 1.992 110.814 108.800 0.036 0.000 2.469 263 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 263 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 263 G C 1.631 176.526 174.900 -0.008 0.000 1.136 263 G CA 0.834 45.941 45.100 0.011 0.000 0.759 263 G HN 0.155 nan 8.290 nan 0.000 0.562 264 I N -0.488 120.001 120.570 -0.136 0.000 2.315 264 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 264 I C 2.394 178.447 176.117 -0.107 0.000 1.125 264 I CA 0.957 62.107 61.300 -0.249 0.000 1.392 264 I CB -0.308 37.306 38.000 -0.644 0.000 1.065 264 I HN 0.081 nan 8.210 nan 0.000 0.424 265 F N 0.944 120.904 119.950 0.018 0.000 2.149 265 F HA -0.136 4.391 4.527 0.000 0.000 0.294 265 F C 2.630 178.547 175.800 0.195 0.000 1.095 265 F CA 1.518 59.618 58.000 0.166 0.000 1.276 265 F CB -0.501 38.621 39.000 0.203 0.000 1.023 265 F HN 0.003 nan 8.300 nan 0.000 0.480 266 E N 0.383 120.763 120.200 0.301 0.000 2.097 266 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 266 E C 2.201 178.873 176.600 0.121 0.000 1.000 266 E CA 1.349 57.840 56.400 0.150 0.000 0.804 266 E CB -0.172 29.576 29.700 0.079 0.000 0.740 266 E HN 0.341 nan 8.360 nan 0.000 0.454 267 A N 0.142 123.019 122.820 0.095 0.000 1.824 267 A HA -0.189 4.131 4.320 -0.000 0.000 0.215 267 A C 2.448 180.081 177.584 0.083 0.000 1.209 267 A CA 2.275 54.347 52.037 0.058 0.000 0.614 267 A CB -1.315 17.694 19.000 0.015 0.000 0.852 267 A HN 0.383 nan 8.150 nan 0.000 0.447 268 T N -0.510 114.114 114.554 0.117 0.000 2.714 268 T HA -0.269 4.081 4.350 -0.000 0.000 0.268 268 T C 1.827 176.602 174.700 0.126 0.000 1.036 268 T CA 1.867 64.067 62.100 0.166 0.000 1.148 268 T CB -0.567 68.466 68.868 0.275 0.000 0.856 268 T HN 0.638 nan 8.240 nan 0.000 0.462 269 H N 0.947 119.984 119.070 -0.055 0.000 2.502 269 H HA 0.136 4.692 4.556 -0.000 0.000 0.283 269 H C 2.451 177.692 175.328 -0.144 0.000 1.015 269 H CA 1.133 56.934 56.048 -0.411 0.000 1.298 269 H CB -0.058 29.266 29.762 -0.730 0.000 1.411 269 H HN 0.331 nan 8.280 nan 0.000 0.556 270 R N 0.360 120.895 120.500 0.059 0.000 2.119 270 R HA -0.001 4.339 4.340 -0.000 0.000 0.222 270 R C 2.322 178.600 176.300 -0.036 0.000 1.088 270 R CA 0.519 56.648 56.100 0.048 0.000 0.984 270 R CB -0.178 30.153 30.300 0.052 0.000 0.884 270 R HN 0.308 nan 8.270 nan 0.000 0.447 271 L N 0.836 122.030 121.223 -0.048 0.000 2.622 271 L HA 0.057 4.397 4.340 -0.000 0.000 0.233 271 L C 0.907 177.686 176.870 -0.151 0.000 1.156 271 L CA 0.762 55.560 54.840 -0.069 0.000 0.866 271 L CB 0.232 42.274 42.059 -0.028 0.000 0.980 271 L HN 0.308 nan 8.230 nan 0.000 0.448 272 I N -2.917 117.487 120.570 -0.276 0.000 4.916 272 I HA -0.007 4.163 4.170 -0.000 0.000 0.335 272 I C 0.246 175.875 176.117 -0.813 0.000 1.274 272 I CA 0.037 61.012 61.300 -0.541 0.000 1.365 272 I CB 0.537 38.126 38.000 -0.685 0.000 1.395 272 I HN 0.031 nan 8.210 nan 0.000 0.485 273 Y N 1.477 121.623 120.300 -0.258 0.000 2.707 273 Y HA 0.544 5.094 4.550 0.000 0.000 0.249 273 Y C 1.273 177.107 175.900 -0.111 0.000 1.166 273 Y CA 0.126 58.102 58.100 -0.207 0.000 1.184 273 Y CB 0.727 38.986 38.460 -0.336 0.000 1.240 273 Y HN 0.170 nan 8.280 nan 0.000 0.547 274 G N 1.455 110.248 108.800 -0.011 0.000 2.498 274 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.245 274 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.245 274 G C -0.171 174.756 174.900 0.046 0.000 1.204 274 G CA -0.340 44.768 45.100 0.013 0.000 0.933 274 G HN 0.683 nan 8.290 nan 0.000 0.574 275 A N -0.726 122.122 122.820 0.046 0.000 2.347 275 A HA 0.848 5.168 4.320 -0.000 0.000 0.301 275 A C 0.310 177.922 177.584 0.047 0.000 1.163 275 A CA 0.263 52.328 52.037 0.048 0.000 0.860 275 A CB 0.965 19.980 19.000 0.024 0.000 1.367 275 A HN 0.907 nan 8.150 nan 0.000 0.461 276 K N 0.516 120.931 120.400 0.026 0.000 2.276 276 K HA 0.192 4.512 4.320 -0.000 0.000 0.259 276 K C -0.385 176.218 176.600 0.005 0.000 1.001 276 K CA -0.331 55.960 56.287 0.006 0.000 0.927 276 K CB 0.230 32.719 32.500 -0.019 0.000 0.969 276 K HN 0.655 nan 8.250 nan 0.000 0.490 277 D N 0.777 121.176 120.400 -0.000 0.000 1.984 277 D HA -0.077 4.563 4.640 -0.000 0.000 0.251 277 D C 0.708 177.006 176.300 -0.003 0.000 1.191 277 D CA 0.322 54.322 54.000 0.000 0.000 0.951 277 D CB 0.260 41.059 40.800 -0.002 0.000 1.290 277 D HN 0.457 nan 8.370 nan 0.000 0.517 278 D N -1.041 119.357 120.400 -0.004 0.000 2.379 278 D HA 0.001 4.641 4.640 -0.000 0.000 0.218 278 D C 0.992 177.287 176.300 -0.009 0.000 1.006 278 D CA 0.166 54.163 54.000 -0.005 0.000 0.893 278 D CB 0.167 40.965 40.800 -0.003 0.000 1.019 278 D HN 0.096 nan 8.370 nan 0.000 0.503 279 S N -0.627 115.067 115.700 -0.010 0.000 2.611 279 S HA 0.214 4.684 4.470 -0.000 0.000 0.252 279 S C 1.219 175.807 174.600 -0.020 0.000 1.369 279 S CA 0.543 58.735 58.200 -0.013 0.000 0.975 279 S CB 0.877 64.071 63.200 -0.011 0.000 0.937 279 S HN 0.195 nan 8.310 nan 0.000 0.584 280 G N 0.342 109.128 108.800 -0.023 0.000 3.651 280 G HA2 0.233 4.193 3.960 -0.000 0.000 0.279 280 G HA3 0.233 4.193 3.960 -0.000 0.000 0.279 280 G C -0.255 174.619 174.900 -0.043 0.000 1.024 280 G CA -0.333 44.747 45.100 -0.033 0.000 0.813 280 G HN 0.688 nan 8.290 nan 0.000 0.518 281 Q N 0.842 120.621 119.800 -0.035 0.000 2.315 281 Q HA 0.224 4.564 4.340 -0.000 0.000 0.289 281 Q C 0.341 176.301 176.000 -0.066 0.000 1.044 281 Q CA 0.395 56.178 55.803 -0.033 0.000 0.920 281 Q CB 1.147 29.879 28.738 -0.010 0.000 1.214 281 Q HN 0.262 nan 8.270 nan 0.000 0.392 282 R N 0.931 121.372 120.500 -0.099 0.000 2.583 282 R HA 0.137 4.477 4.340 -0.000 0.000 0.268 282 R C -0.607 175.601 176.300 -0.155 0.000 1.101 282 R CA -0.376 55.575 56.100 -0.248 0.000 1.180 282 R CB 0.442 30.483 30.300 -0.431 0.000 1.128 282 R HN 0.641 nan 8.270 nan 0.000 0.568 283 Y N -0.134 120.130 120.300 -0.060 0.000 3.027 283 Y HA -0.241 4.309 4.550 -0.000 0.000 0.195 283 Y C 0.579 176.422 175.900 -0.095 0.000 1.381 283 Y CA -0.239 57.820 58.100 -0.068 0.000 1.015 283 Y CB -1.426 37.009 38.460 -0.042 0.000 1.329 283 Y HN 0.558 nan 8.280 nan 0.000 0.462 284 L N -0.570 120.623 121.223 -0.051 0.000 2.590 284 L HA 0.522 4.862 4.340 -0.000 0.000 0.227 284 L C 1.076 177.747 176.870 -0.332 0.000 1.099 284 L CA 0.691 55.462 54.840 -0.115 0.000 0.872 284 L CB 0.519 42.522 42.059 -0.094 0.000 1.088 284 L HN 0.454 nan 8.230 nan 0.000 0.479 285 A N -1.433 121.141 122.820 -0.410 0.000 2.540 285 A HA 0.449 4.769 4.320 -0.000 0.000 0.297 285 A C -1.458 175.936 177.584 -0.316 0.000 1.056 285 A CA -0.632 50.854 52.037 -0.918 0.000 0.700 285 A CB 0.531 19.019 19.000 -0.853 0.000 1.280 285 A HN 0.078 nan 8.150 nan 0.000 0.398 286 W N 1.753 122.939 121.300 -0.189 0.000 2.711 286 W HA 0.207 4.867 4.660 -0.001 0.000 0.323 286 W C 1.023 177.479 176.519 -0.104 0.000 1.012 286 W CA 1.182 58.505 57.345 -0.037 0.000 1.223 286 W CB -0.485 29.066 29.460 0.151 0.000 1.120 286 W HN 1.107 nan 8.180 nan 0.000 0.550 287 S N 0.556 116.241 115.700 -0.026 0.000 2.851 287 S HA 0.730 5.200 4.470 -0.000 0.000 0.317 287 S C 1.123 175.390 174.600 -0.555 0.000 1.144 287 S CA -0.265 57.855 58.200 -0.134 0.000 0.862 287 S CB 1.228 64.444 63.200 0.026 0.000 1.259 287 S HN 0.596 nan 8.310 nan 0.000 0.564 288 G N 0.438 109.095 108.800 -0.240 0.000 2.556 288 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.220 288 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.220 288 G C 1.167 175.986 174.900 -0.135 0.000 1.156 288 G CA 1.628 46.635 45.100 -0.155 0.000 0.766 288 G HN 0.838 nan 8.290 nan 0.000 0.583 289 H N 0.657 119.609 119.070 -0.196 0.000 2.462 289 H HA 0.088 4.644 4.556 -0.000 0.000 0.292 289 H C 2.931 178.133 175.328 -0.211 0.000 1.049 289 H CA 0.833 56.792 56.048 -0.148 0.000 1.334 289 H CB -0.178 29.533 29.762 -0.086 0.000 1.404 289 H HN 0.320 nan 8.280 nan 0.000 0.544 290 S N 0.452 116.040 115.700 -0.185 0.000 2.414 290 S HA -0.358 4.112 4.470 -0.000 0.000 0.241 290 S C 2.430 176.996 174.600 -0.056 0.000 1.079 290 S CA 1.307 59.413 58.200 -0.157 0.000 1.087 290 S CB -0.688 62.361 63.200 -0.252 0.000 0.927 290 S HN 0.644 nan 8.310 nan 0.000 0.456 291 A N 2.731 125.530 122.820 -0.034 0.000 1.834 291 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 291 A C 2.240 179.786 177.584 -0.063 0.000 1.203 291 A CA 1.694 53.803 52.037 0.119 0.000 0.621 291 A CB -0.660 18.423 19.000 0.138 0.000 0.841 291 A HN 0.475 nan 8.150 nan 0.000 0.446 292 R N -0.580 119.835 120.500 -0.142 0.000 2.097 292 R HA -0.153 4.187 4.340 -0.000 0.000 0.236 292 R C 2.077 178.348 176.300 -0.049 0.000 1.135 292 R CA 1.727 57.755 56.100 -0.120 0.000 0.934 292 R CB -1.431 28.756 30.300 -0.189 0.000 0.846 292 R HN 0.401 nan 8.270 nan 0.000 0.431 293 V N 0.901 120.706 119.914 -0.183 0.000 2.317 293 V HA -0.256 3.864 4.120 -0.000 0.000 0.251 293 V C 2.540 178.539 176.094 -0.158 0.000 1.065 293 V CA 2.221 64.322 62.300 -0.331 0.000 1.049 293 V CB -1.266 30.241 31.823 -0.527 0.000 0.651 293 V HN 0.604 nan 8.190 nan 0.000 0.450 294 G N -0.821 107.909 108.800 -0.118 0.000 2.414 294 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.215 294 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.215 294 G C 1.776 176.596 174.900 -0.132 0.000 1.188 294 G CA 1.097 46.148 45.100 -0.082 0.000 0.783 294 G HN 0.629 nan 8.290 nan 0.000 0.537 295 A N 1.581 124.221 122.820 -0.300 0.000 1.863 295 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 295 A C 2.864 180.353 177.584 -0.159 0.000 1.233 295 A CA 3.299 55.062 52.037 -0.455 0.000 0.655 295 A CB -1.357 17.366 19.000 -0.463 0.000 0.839 295 A HN 1.131 nan 8.150 nan 0.000 0.454 296 A N -0.598 122.214 122.820 -0.014 0.000 1.859 296 A HA -0.325 3.995 4.320 -0.000 0.000 0.218 296 A C 2.161 179.732 177.584 -0.020 0.000 1.242 296 A CA 2.519 54.579 52.037 0.037 0.000 0.661 296 A CB -0.913 18.149 19.000 0.102 0.000 0.842 296 A HN 0.589 nan 8.150 nan 0.000 0.455 297 R N -0.825 119.663 120.500 -0.020 0.000 2.165 297 R HA -0.220 4.120 4.340 -0.000 0.000 0.254 297 R C 1.882 178.171 176.300 -0.018 0.000 1.153 297 R CA 1.914 58.002 56.100 -0.021 0.000 0.971 297 R CB -0.565 29.722 30.300 -0.022 0.000 0.878 297 R HN 0.625 nan 8.270 nan 0.000 0.449 298 D N -0.083 120.304 120.400 -0.020 0.000 2.117 298 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 298 D C 1.962 178.258 176.300 -0.005 0.000 0.982 298 D CA 1.204 55.205 54.000 0.001 0.000 0.828 298 D CB -0.075 40.749 40.800 0.040 0.000 0.967 298 D HN 0.267 nan 8.370 nan 0.000 0.464 299 M N 0.608 120.195 119.600 -0.022 0.000 2.149 299 M HA -0.149 4.330 4.480 -0.000 0.000 0.261 299 M C 2.349 178.640 176.300 -0.015 0.000 1.064 299 M CA 1.161 56.452 55.300 -0.016 0.000 1.102 299 M CB -0.239 32.350 32.600 -0.019 0.000 1.369 299 M HN -0.049 nan 8.290 nan 0.000 0.408 300 A N 0.985 123.792 122.820 -0.022 0.000 1.841 300 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 300 A C 2.155 179.730 177.584 -0.016 0.000 1.199 300 A CA 1.797 53.819 52.037 -0.025 0.000 0.621 300 A CB -0.835 18.147 19.000 -0.031 0.000 0.835 300 A HN 0.425 nan 8.150 nan 0.000 0.445 301 R N -0.543 119.951 120.500 -0.010 0.000 2.140 301 R HA -0.243 4.097 4.340 -0.000 0.000 0.250 301 R C 2.424 178.723 176.300 -0.002 0.000 1.150 301 R CA 1.451 57.549 56.100 -0.004 0.000 0.966 301 R CB -0.712 29.589 30.300 0.002 0.000 0.869 301 R HN 0.579 nan 8.270 nan 0.000 0.445 302 A N -0.416 122.404 122.820 -0.000 0.000 1.835 302 A HA -0.007 4.313 4.320 -0.000 0.000 0.215 302 A C 1.823 179.406 177.584 -0.002 0.000 1.199 302 A CA 2.051 54.089 52.037 0.002 0.000 0.615 302 A CB -0.436 18.567 19.000 0.004 0.000 0.838 302 A HN 0.511 nan 8.150 nan 0.000 0.444 303 G N -3.277 105.519 108.800 -0.006 0.000 3.732 303 G HA2 0.133 4.093 3.960 -0.000 0.000 0.220 303 G HA3 0.133 4.093 3.960 -0.000 0.000 0.220 303 G C 0.011 174.905 174.900 -0.010 0.000 0.903 303 G CA 0.007 45.102 45.100 -0.008 0.000 0.896 303 G HN 0.654 nan 8.290 nan 0.000 0.685 304 V N 3.131 123.040 119.914 -0.009 0.000 2.681 304 V HA 0.302 4.422 4.120 -0.000 0.000 0.306 304 V C 1.460 177.545 176.094 -0.015 0.000 1.077 304 V CA 0.797 63.091 62.300 -0.009 0.000 1.224 304 V CB 0.773 32.592 31.823 -0.007 0.000 0.879 304 V HN 0.889 nan 8.190 nan 0.000 0.494 305 S N 4.716 120.408 115.700 -0.013 0.000 2.572 305 S HA 0.205 4.675 4.470 -0.000 0.000 0.279 305 S C 0.975 175.562 174.600 -0.022 0.000 1.341 305 S CA -0.598 57.591 58.200 -0.017 0.000 1.043 305 S CB 0.635 63.827 63.200 -0.013 0.000 0.887 305 S HN 0.445 nan 8.310 nan 0.000 0.516 306 I N 3.242 123.791 120.570 -0.034 0.000 2.185 306 I HA -0.112 4.058 4.170 -0.000 0.000 0.246 306 I C -0.318 175.784 176.117 -0.026 0.000 1.088 306 I CA 1.329 62.600 61.300 -0.047 0.000 1.347 306 I CB -1.184 36.778 38.000 -0.063 0.000 1.041 306 I HN 0.687 nan 8.210 nan 0.000 0.415 307 P HA -0.185 nan 4.420 nan 0.000 0.215 307 P C 1.393 178.704 177.300 0.019 0.000 1.157 307 P CA 1.642 64.743 63.100 0.003 0.000 0.863 307 P CB -0.099 31.600 31.700 -0.001 0.000 0.787 308 E N -0.057 120.150 120.200 0.011 0.000 2.058 308 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 308 E C 2.344 178.968 176.600 0.039 0.000 0.997 308 E CA 1.046 57.457 56.400 0.018 0.000 0.801 308 E CB -0.563 29.142 29.700 0.008 0.000 0.746 308 E HN 0.286 nan 8.360 nan 0.000 0.450 309 I N 0.922 121.514 120.570 0.038 0.000 2.076 309 I HA -0.327 3.843 4.170 -0.000 0.000 0.237 309 I C 2.696 178.925 176.117 0.187 0.000 1.059 309 I CA 1.238 62.584 61.300 0.077 0.000 1.317 309 I CB -0.291 37.714 38.000 0.008 0.000 1.037 309 I HN 0.141 nan 8.210 nan 0.000 0.398 310 M N 0.062 119.745 119.600 0.138 0.000 2.192 310 M HA -0.309 4.171 4.480 -0.000 0.000 0.259 310 M C 2.321 178.788 176.300 0.277 0.000 1.071 310 M CA 2.168 57.626 55.300 0.263 0.000 1.082 310 M CB -0.532 32.135 32.600 0.111 0.000 1.373 310 M HN 0.383 nan 8.290 nan 0.000 0.408 311 Q N 0.520 120.403 119.800 0.138 0.000 2.062 311 Q HA 0.009 4.349 4.340 -0.000 0.000 0.196 311 Q C 1.922 177.942 176.000 0.034 0.000 0.967 311 Q CA 1.998 57.841 55.803 0.067 0.000 0.832 311 Q CB -0.687 28.071 28.738 0.033 0.000 0.899 311 Q HN 0.351 nan 8.270 nan 0.000 0.442 312 A N 0.871 123.721 122.820 0.049 0.000 1.917 312 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 312 A C 2.332 179.872 177.584 -0.073 0.000 1.182 312 A CA 1.936 53.972 52.037 -0.001 0.000 0.633 312 A CB -1.597 17.413 19.000 0.017 0.000 0.819 312 A HN 0.607 nan 8.150 nan 0.000 0.448 313 G N -1.839 106.937 108.800 -0.041 0.000 2.424 313 G HA2 0.298 4.258 3.960 -0.000 0.000 0.214 313 G HA3 0.298 4.258 3.960 -0.000 0.000 0.214 313 G C 1.153 175.682 174.900 -0.618 0.000 1.202 313 G CA 1.080 45.831 45.100 -0.582 0.000 0.793 313 G HN 1.785 nan 8.290 nan 0.000 0.534 314 G N -2.487 106.073 108.800 -0.400 0.000 2.165 314 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.144 314 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.144 314 G C 0.077 174.851 174.900 -0.209 0.000 1.049 314 G CA -0.337 44.599 45.100 -0.274 0.000 0.741 314 G HN 0.225 nan 8.290 nan 0.000 0.493 315 W N -0.380 120.893 121.300 -0.045 0.000 2.183 315 W HA 0.650 5.309 4.660 -0.000 0.000 0.348 315 W C 1.152 177.644 176.519 -0.045 0.000 1.257 315 W CA 0.575 57.891 57.345 -0.049 0.000 1.324 315 W CB 1.400 30.819 29.460 -0.067 0.000 1.144 315 W HN 0.158 nan 8.180 nan 0.000 0.622 316 T N -1.214 113.470 114.554 0.216 0.000 3.010 316 T HA 0.066 4.416 4.350 -0.000 0.000 0.253 316 T C 0.458 175.193 174.700 0.058 0.000 0.939 316 T CA 0.155 62.314 62.100 0.099 0.000 0.910 316 T CB -0.145 68.758 68.868 0.058 0.000 1.226 316 T HN 0.354 nan 8.240 nan 0.000 0.508 317 N N 0.174 118.906 118.700 0.054 0.000 2.514 317 N HA 0.449 5.189 4.740 -0.000 0.000 0.299 317 N C 0.393 175.873 175.510 -0.050 0.000 1.292 317 N CA -0.101 52.946 53.050 -0.007 0.000 0.963 317 N CB 1.450 39.925 38.487 -0.021 0.000 1.124 317 N HN 0.035 nan 8.380 nan 0.000 0.580 318 V N -0.035 119.817 119.914 -0.103 0.000 3.332 318 V HA -0.042 4.078 4.120 -0.000 0.000 0.263 318 V C 1.438 177.400 176.094 -0.220 0.000 1.562 318 V CA 0.066 62.270 62.300 -0.161 0.000 1.040 318 V CB -0.293 31.463 31.823 -0.112 0.000 0.857 318 V HN 0.626 nan 8.190 nan 0.000 0.428 319 N N 1.674 120.268 118.700 -0.177 0.000 2.069 319 N HA -0.195 4.545 4.740 -0.000 0.000 0.191 319 N C 1.718 177.056 175.510 -0.286 0.000 1.031 319 N CA 2.106 55.045 53.050 -0.184 0.000 0.852 319 N CB -0.555 37.856 38.487 -0.127 0.000 1.018 319 N HN 0.431 nan 8.380 nan 0.000 0.423 320 I N 1.154 121.526 120.570 -0.331 0.000 2.335 320 I HA -0.126 4.044 4.170 -0.000 0.000 0.251 320 I C 2.232 177.798 176.117 -0.918 0.000 1.129 320 I CA 0.585 61.575 61.300 -0.516 0.000 1.402 320 I CB -1.024 36.758 38.000 -0.363 0.000 1.069 320 I HN -0.006 nan 8.210 nan 0.000 0.424 321 V N -0.068 119.334 119.914 -0.853 0.000 2.788 321 V HA -0.111 4.009 4.120 -0.000 0.000 0.251 321 V C 2.442 178.215 176.094 -0.535 0.000 1.068 321 V CA 0.809 62.538 62.300 -0.953 0.000 1.090 321 V CB -0.223 31.052 31.823 -0.912 0.000 0.710 321 V HN 0.254 nan 8.190 nan 0.000 0.467 322 M N -0.360 119.011 119.600 -0.383 0.000 2.236 322 M HA -0.080 4.400 4.480 -0.000 0.000 0.266 322 M C 1.960 178.146 176.300 -0.191 0.000 1.070 322 M CA 1.186 56.348 55.300 -0.229 0.000 1.137 322 M CB -1.700 30.797 32.600 -0.172 0.000 1.378 322 M HN 0.415 nan 8.290 nan 0.000 0.426 323 N N -0.292 118.254 118.700 -0.257 0.000 2.132 323 N HA -0.231 4.509 4.740 -0.000 0.000 0.191 323 N C 1.539 177.055 175.510 0.009 0.000 1.015 323 N CA 1.286 54.240 53.050 -0.160 0.000 0.864 323 N CB 0.071 38.407 38.487 -0.251 0.000 1.006 323 N HN 0.211 nan 8.380 nan 0.000 0.430 324 Y N 0.916 121.126 120.300 -0.150 0.000 2.184 324 Y HA -0.003 4.547 4.550 0.000 0.000 0.290 324 Y C 1.954 177.791 175.900 -0.105 0.000 1.129 324 Y CA 0.418 58.443 58.100 -0.125 0.000 1.144 324 Y CB -0.614 37.754 38.460 -0.153 0.000 0.995 324 Y HN 0.132 nan 8.280 nan 0.000 0.513 325 I N 0.398 120.994 120.570 0.043 0.000 3.826 325 I HA 0.188 4.358 4.170 -0.000 0.000 0.319 325 I C 1.650 177.755 176.117 -0.021 0.000 1.394 325 I CA 0.042 61.339 61.300 -0.004 0.000 1.197 325 I CB -0.335 37.644 38.000 -0.035 0.000 1.096 325 I HN 0.069 nan 8.210 nan 0.000 0.409 326 R N 2.045 122.536 120.500 -0.016 0.000 2.237 326 R HA -0.108 4.232 4.340 -0.000 0.000 0.219 326 R C 0.625 176.915 176.300 -0.016 0.000 1.080 326 R CA 1.679 57.764 56.100 -0.025 0.000 0.995 326 R CB -0.808 29.477 30.300 -0.025 0.000 0.875 326 R HN 0.618 nan 8.270 nan 0.000 0.462 327 N N 0.445 119.140 118.700 -0.009 0.000 2.273 327 N HA 0.164 4.904 4.740 -0.000 0.000 0.231 327 N C -0.228 175.279 175.510 -0.006 0.000 1.134 327 N CA -0.355 52.692 53.050 -0.006 0.000 0.856 327 N CB 0.326 38.812 38.487 -0.002 0.000 1.068 327 N HN 0.113 nan 8.380 nan 0.000 0.510 328 L N -0.645 120.572 121.223 -0.009 0.000 2.454 328 L HA 0.306 4.646 4.340 -0.000 0.000 0.256 328 L C 0.828 177.693 176.870 -0.008 0.000 1.136 328 L CA -0.748 54.088 54.840 -0.008 0.000 0.804 328 L CB 0.600 42.653 42.059 -0.011 0.000 1.181 328 L HN 0.053 nan 8.230 nan 0.000 0.469 329 D N -0.325 120.072 120.400 -0.006 0.000 2.194 329 D HA -0.107 4.533 4.640 -0.000 0.000 0.204 329 D C 2.086 178.381 176.300 -0.009 0.000 0.964 329 D CA 1.485 55.481 54.000 -0.006 0.000 0.846 329 D CB 0.245 41.044 40.800 -0.003 0.000 0.962 329 D HN 0.655 nan 8.370 nan 0.000 0.490 330 S N 1.177 116.871 115.700 -0.011 0.000 2.345 330 S HA -0.127 4.343 4.470 -0.000 0.000 0.220 330 S C 1.299 175.888 174.600 -0.018 0.000 1.031 330 S CA 0.723 58.915 58.200 -0.014 0.000 0.996 330 S CB -0.276 62.915 63.200 -0.015 0.000 0.882 330 S HN 0.093 nan 8.310 nan 0.000 0.445 331 E N 2.509 122.697 120.200 -0.021 0.000 2.330 331 E HA 0.098 4.447 4.350 -0.000 0.000 0.210 331 E C 1.270 177.857 176.600 -0.022 0.000 1.256 331 E CA 0.548 56.932 56.400 -0.026 0.000 1.346 331 E CB -0.625 29.055 29.700 -0.034 0.000 1.308 331 E HN 0.865 nan 8.360 nan 0.000 0.441 332 T N -2.055 112.489 114.554 -0.017 0.000 2.732 332 T HA 0.201 4.551 4.350 -0.000 0.000 0.261 332 T C 1.161 175.851 174.700 -0.016 0.000 1.040 332 T CA 0.617 62.708 62.100 -0.015 0.000 1.145 332 T CB 0.189 69.050 68.868 -0.011 0.000 0.866 332 T HN 0.333 nan 8.240 nan 0.000 0.427 333 G N -0.609 108.181 108.800 -0.016 0.000 2.337 333 G HA2 0.498 4.458 3.960 -0.000 0.000 0.298 333 G HA3 0.498 4.458 3.960 -0.000 0.000 0.298 333 G C 0.296 175.188 174.900 -0.014 0.000 1.335 333 G CA -0.146 44.944 45.100 -0.016 0.000 0.875 333 G HN 0.498 nan 8.290 nan 0.000 0.579 334 A N -0.692 122.120 122.820 -0.014 0.000 2.044 334 A HA 0.330 4.650 4.320 -0.000 0.000 0.213 334 A C 2.297 179.875 177.584 -0.011 0.000 1.169 334 A CA 1.844 53.873 52.037 -0.013 0.000 0.724 334 A CB -0.303 18.689 19.000 -0.013 0.000 0.840 334 A HN 0.540 nan 8.150 nan 0.000 0.463 335 M N 0.121 119.715 119.600 -0.011 0.000 2.175 335 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 335 M C 2.131 178.426 176.300 -0.008 0.000 1.063 335 M CA 1.183 56.478 55.300 -0.009 0.000 1.119 335 M CB -1.227 31.368 32.600 -0.009 0.000 1.377 335 M HN 0.256 nan 8.290 nan 0.000 0.415 336 V N -0.064 119.845 119.914 -0.008 0.000 2.223 336 V HA -0.271 3.849 4.120 -0.000 0.000 0.244 336 V C 2.453 178.543 176.094 -0.007 0.000 1.045 336 V CA 2.022 64.318 62.300 -0.007 0.000 1.000 336 V CB -0.982 30.836 31.823 -0.008 0.000 0.635 336 V HN 0.415 nan 8.190 nan 0.000 0.445 337 R N -0.633 119.863 120.500 -0.008 0.000 2.185 337 R HA -0.214 4.126 4.340 -0.000 0.000 0.247 337 R C 2.100 178.396 176.300 -0.007 0.000 1.159 337 R CA 1.603 57.699 56.100 -0.007 0.000 0.988 337 R CB -0.260 30.035 30.300 -0.008 0.000 0.871 337 R HN 0.382 nan 8.270 nan 0.000 0.458 338 L N -0.146 121.073 121.223 -0.007 0.000 2.209 338 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 338 L C 1.864 178.731 176.870 -0.005 0.000 1.094 338 L CA 1.190 56.027 54.840 -0.006 0.000 0.790 338 L CB -0.024 42.031 42.059 -0.007 0.000 0.932 338 L HN 0.191 nan 8.230 nan 0.000 0.447 339 L N -1.242 119.978 121.223 -0.005 0.000 2.209 339 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 339 L C 1.852 178.720 176.870 -0.004 0.000 1.094 339 L CA 0.787 55.624 54.840 -0.004 0.000 0.790 339 L CB -0.137 41.920 42.059 -0.004 0.000 0.932 339 L HN 0.304 nan 8.230 nan 0.000 0.447 340 E N -0.819 119.379 120.200 -0.004 0.000 2.474 340 E HA 0.003 4.353 4.350 -0.000 0.000 0.194 340 E C -0.379 176.219 176.600 -0.003 0.000 1.041 340 E CA -0.183 56.215 56.400 -0.003 0.000 0.874 340 E CB 0.238 29.936 29.700 -0.003 0.000 0.914 340 E HN 0.335 nan 8.360 nan 0.000 0.498 341 D N 0.000 120.398 120.400 -0.004 0.000 6.856 341 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 341 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 341 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683