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 3i05_1_B DATA FIRST_RESID 16 DATA SEQUENCE NYDKLIKDFG SHAIDEALLE RIERVLGKKP HHFLRRGIFF SHRDLNLLLD DATA SEQUENCE VYESGQPFYL YTGRGPSSES MHMGHLIPFM FTKWLQDSFR VPLVIQMTDD DATA SEQUENCE EKFYFRNIPM EQVEAMTTEN IKDIIAMGFD PELTFIFRDF DYMGCMYRTV DATA SEQUENCE AKIERAFTAS QVRGCFGFAM EDNCGRWMFP AIQAAPSFSA AFPHIFPPSM DATA SEQUENCE GNVFCLIPQA IDQDPYFRLT RDIAPRLGYL KPAVIHSKFF PGLSXXXXXX DATA SEQUENCE XXXXXXAVLL TDTEKMVKDK INKXXXXXXX XXXXXXXXXX XXXXXXXPIQ DATA SEQUENCE WLSFFLEDDE ELARVKKEXX XGRIMTGEVK KLLINTITAI TKTHQEKRKL DATA SEQUENCE VTDEDVQLFT STRIMGPAKK 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 16 N HA 0.000 nan 4.740 nan 0.000 0.220 16 N C 0.000 175.359 175.510 -0.251 0.000 1.280 16 N CA 0.000 52.926 53.050 -0.207 0.000 0.885 16 N CB 0.000 38.306 38.487 -0.302 0.000 1.341 17 Y N 1.880 122.108 120.300 -0.119 0.000 2.347 17 Y HA 0.200 4.749 4.550 -0.000 0.000 0.294 17 Y C 1.768 177.667 175.900 -0.000 0.000 1.117 17 Y CA 1.238 59.253 58.100 -0.142 0.000 1.184 17 Y CB 0.301 38.476 38.460 -0.475 0.000 1.047 17 Y HN 0.387 nan 8.280 nan 0.000 0.546 18 D N 0.343 120.826 120.400 0.138 0.000 2.178 18 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 18 D C 2.284 178.613 176.300 0.048 0.000 0.980 18 D CA 1.734 55.797 54.000 0.106 0.000 0.842 18 D CB -0.072 40.765 40.800 0.061 0.000 0.948 18 D HN 0.428 nan 8.370 nan 0.000 0.472 19 K N 1.081 121.482 120.400 0.001 0.000 2.057 19 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 19 K C 2.328 178.879 176.600 -0.082 0.000 1.050 19 K CA 0.646 56.903 56.287 -0.049 0.000 0.935 19 K CB -1.098 31.356 32.500 -0.078 0.000 0.715 19 K HN 0.157 nan 8.250 nan 0.000 0.439 20 L N -0.099 121.091 121.223 -0.056 0.000 2.027 20 L HA -0.081 4.259 4.340 -0.000 0.000 0.206 20 L C 2.731 179.593 176.870 -0.013 0.000 1.074 20 L CA 1.244 56.013 54.840 -0.119 0.000 0.745 20 L CB -0.407 41.687 42.059 0.059 0.000 0.898 20 L HN 0.314 nan 8.230 nan 0.000 0.433 21 I N 0.525 121.175 120.570 0.133 0.000 2.185 21 I HA -0.401 3.769 4.170 -0.000 0.000 0.246 21 I C 3.148 179.282 176.117 0.029 0.000 1.088 21 I CA 2.005 63.377 61.300 0.120 0.000 1.347 21 I CB -0.628 37.453 38.000 0.134 0.000 1.041 21 I HN 0.282 nan 8.210 nan 0.000 0.415 22 K N 0.461 120.852 120.400 -0.015 0.000 2.026 22 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 22 K C 1.658 178.222 176.600 -0.060 0.000 1.048 22 K CA 2.050 58.309 56.287 -0.047 0.000 0.929 22 K CB -1.821 30.648 32.500 -0.051 0.000 0.713 22 K HN 0.615 nan 8.250 nan 0.000 0.439 23 D N -1.248 119.083 120.400 -0.114 0.000 2.340 23 D HA 0.377 5.017 4.640 -0.000 0.000 0.217 23 D C 1.091 177.326 176.300 -0.109 0.000 1.081 23 D CA -0.073 53.845 54.000 -0.137 0.000 0.842 23 D CB -0.188 40.492 40.800 -0.200 0.000 0.934 23 D HN 0.330 nan 8.370 nan 0.000 0.511 24 F N 0.904 120.832 119.950 -0.037 0.000 2.765 24 F HA 0.349 4.876 4.527 -0.000 0.000 0.302 24 F C 1.932 177.708 175.800 -0.041 0.000 1.111 24 F CA -1.012 56.962 58.000 -0.044 0.000 1.359 24 F CB 0.238 39.201 39.000 -0.062 0.000 1.097 24 F HN 0.192 nan 8.300 nan 0.000 0.577 25 G N 0.083 108.956 108.800 0.123 0.000 2.491 25 G HA2 0.324 4.284 3.960 -0.000 0.000 0.238 25 G HA3 0.324 4.284 3.960 -0.000 0.000 0.238 25 G C 0.129 175.062 174.900 0.054 0.000 1.277 25 G CA 0.241 45.376 45.100 0.058 0.000 0.851 25 G HN 0.269 nan 8.290 nan 0.000 0.573 26 S N -0.069 115.638 115.700 0.012 0.000 3.255 26 S HA 0.658 5.128 4.470 -0.000 0.000 0.305 26 S C -0.957 173.558 174.600 -0.141 0.000 1.067 26 S CA -0.774 57.443 58.200 0.028 0.000 0.966 26 S CB 1.123 64.383 63.200 0.101 0.000 1.366 26 S HN 0.648 nan 8.310 nan 0.000 0.717 27 H N 0.091 119.045 119.070 -0.193 0.000 2.856 27 H HA 0.545 5.101 4.556 -0.000 0.000 0.355 27 H C -0.389 174.823 175.328 -0.194 0.000 1.079 27 H CA -0.405 55.490 56.048 -0.256 0.000 1.240 27 H CB 1.672 31.108 29.762 -0.543 0.000 1.701 27 H HN 0.784 nan 8.280 nan 0.000 0.527 28 A N 3.542 126.389 122.820 0.045 0.000 2.386 28 A HA 0.288 4.608 4.320 -0.000 0.000 0.248 28 A C 0.413 178.104 177.584 0.179 0.000 1.082 28 A CA -0.325 51.776 52.037 0.106 0.000 0.789 28 A CB 0.057 19.129 19.000 0.119 0.000 1.025 28 A HN 0.645 nan 8.150 nan 0.000 0.490 29 I N 2.944 123.622 120.570 0.180 0.000 2.294 29 I HA 0.114 4.284 4.170 -0.000 0.000 0.295 29 I C -0.099 176.096 176.117 0.129 0.000 1.098 29 I CA -0.462 60.947 61.300 0.181 0.000 1.277 29 I CB 0.126 38.207 38.000 0.135 0.000 1.434 29 I HN 0.782 nan 8.210 nan 0.000 0.498 30 D N 4.687 125.158 120.400 0.118 0.000 2.433 30 D HA 0.056 4.696 4.640 -0.000 0.000 0.255 30 D C 0.744 177.084 176.300 0.066 0.000 1.226 30 D CA -0.457 53.595 54.000 0.087 0.000 1.015 30 D CB 0.771 41.621 40.800 0.082 0.000 1.091 30 D HN 0.391 nan 8.370 nan 0.000 0.527 31 E N -0.754 119.478 120.200 0.054 0.000 2.153 31 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 31 E C 1.969 178.593 176.600 0.040 0.000 0.988 31 E CA 1.119 57.546 56.400 0.044 0.000 0.811 31 E CB -0.157 29.564 29.700 0.036 0.000 0.746 31 E HN 0.571 nan 8.360 nan 0.000 0.466 32 A N 1.115 123.959 122.820 0.040 0.000 1.908 32 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 32 A C 2.111 179.712 177.584 0.029 0.000 1.181 32 A CA 1.120 53.177 52.037 0.033 0.000 0.627 32 A CB -0.476 18.545 19.000 0.034 0.000 0.818 32 A HN 0.261 nan 8.150 nan 0.000 0.445 33 L N -1.076 120.165 121.223 0.030 0.000 2.217 33 L HA -0.008 4.332 4.340 -0.000 0.000 0.211 33 L C 1.955 178.841 176.870 0.026 0.000 1.107 33 L CA 1.370 56.215 54.840 0.008 0.000 0.783 33 L CB -0.560 41.492 42.059 -0.011 0.000 0.919 33 L HN 0.230 nan 8.230 nan 0.000 0.442 34 L N 0.311 121.561 121.223 0.044 0.000 2.072 34 L HA -0.062 4.278 4.340 -0.000 0.000 0.205 34 L C 2.958 179.863 176.870 0.059 0.000 1.079 34 L CA 2.078 56.954 54.840 0.061 0.000 0.752 34 L CB -1.742 40.352 42.059 0.058 0.000 0.906 34 L HN 0.447 nan 8.230 nan 0.000 0.436 35 E N -0.241 119.985 120.200 0.044 0.000 2.110 35 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 35 E C 2.405 179.028 176.600 0.038 0.000 0.988 35 E CA 1.424 57.847 56.400 0.039 0.000 0.804 35 E CB -0.697 29.021 29.700 0.030 0.000 0.745 35 E HN 0.485 nan 8.360 nan 0.000 0.458 36 R N -0.427 120.092 120.500 0.033 0.000 2.066 36 R HA 0.001 4.341 4.340 -0.000 0.000 0.232 36 R C 2.535 178.864 176.300 0.047 0.000 1.131 36 R CA 1.446 57.564 56.100 0.029 0.000 0.955 36 R CB -0.424 29.882 30.300 0.010 0.000 0.851 36 R HN 0.475 nan 8.270 nan 0.000 0.432 37 I N 0.752 121.363 120.570 0.068 0.000 2.208 37 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 37 I C 2.497 178.667 176.117 0.088 0.000 1.097 37 I CA 1.688 63.056 61.300 0.113 0.000 1.363 37 I CB -0.384 37.725 38.000 0.181 0.000 1.051 37 I HN 0.413 nan 8.210 nan 0.000 0.413 38 E N 1.796 122.045 120.200 0.082 0.000 2.051 38 E HA -0.270 4.080 4.350 -0.000 0.000 0.192 38 E C 2.325 178.945 176.600 0.033 0.000 0.991 38 E CA 1.582 58.022 56.400 0.066 0.000 0.799 38 E CB -0.066 29.671 29.700 0.063 0.000 0.748 38 E HN 0.489 nan 8.360 nan 0.000 0.449 39 R N -0.016 120.501 120.500 0.028 0.000 2.148 39 R HA -0.025 4.315 4.340 -0.000 0.000 0.223 39 R C 2.081 178.388 176.300 0.011 0.000 1.088 39 R CA 1.180 57.290 56.100 0.017 0.000 0.985 39 R CB -0.375 29.936 30.300 0.018 0.000 0.880 39 R HN 0.070 nan 8.270 nan 0.000 0.451 40 V N 1.140 121.064 119.914 0.016 0.000 2.358 40 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 40 V C 1.881 177.941 176.094 -0.056 0.000 1.047 40 V CA 1.282 63.595 62.300 0.022 0.000 1.035 40 V CB -0.256 31.612 31.823 0.075 0.000 0.658 40 V HN 0.206 nan 8.190 nan 0.000 0.452 41 L N 0.128 121.273 121.223 -0.130 0.000 2.477 41 L HA 0.381 4.721 4.340 -0.000 0.000 0.220 41 L C 1.868 178.672 176.870 -0.109 0.000 1.106 41 L CA 1.349 56.052 54.840 -0.228 0.000 0.851 41 L CB -0.911 40.954 42.059 -0.322 0.000 0.994 41 L HN 0.482 nan 8.230 nan 0.000 0.462 42 G N -0.110 108.663 108.800 -0.045 0.000 2.153 42 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.252 42 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.252 42 G C 0.481 175.381 174.900 0.001 0.000 0.994 42 G CA 0.750 45.839 45.100 -0.018 0.000 0.698 42 G HN 0.387 nan 8.290 nan 0.000 0.521 43 K N -1.173 119.240 120.400 0.022 0.000 2.430 43 K HA 0.783 5.103 4.320 -0.000 0.000 0.268 43 K C 0.150 176.810 176.600 0.099 0.000 1.043 43 K CA -0.496 55.829 56.287 0.064 0.000 0.899 43 K CB 0.963 33.521 32.500 0.096 0.000 1.472 43 K HN 0.430 nan 8.250 nan 0.000 0.451 44 K N 1.301 121.769 120.400 0.112 0.000 2.237 44 K HA 0.323 4.643 4.320 -0.000 0.000 0.270 44 K C -2.617 174.098 176.600 0.193 0.000 1.015 44 K CA -1.313 55.040 56.287 0.110 0.000 0.949 44 K CB -0.814 31.723 32.500 0.062 0.000 0.976 44 K HN 0.266 nan 8.250 nan 0.000 0.472 45 P HA 0.038 nan 4.420 nan 0.000 0.270 45 P C -0.111 177.109 177.300 -0.133 0.000 1.223 45 P CA -0.385 62.813 63.100 0.164 0.000 0.785 45 P CB 0.270 32.051 31.700 0.135 0.000 0.923 46 H N 2.697 121.262 119.070 -0.842 0.000 2.998 46 H HA -0.089 4.468 4.556 0.000 0.000 0.353 46 H C 1.702 176.757 175.328 -0.455 0.000 1.099 46 H CA 0.647 56.103 56.048 -0.988 0.000 1.393 46 H CB 0.665 29.509 29.762 -1.531 0.000 1.343 46 H HN 0.627 nan 8.280 nan 0.000 0.609 47 H N 3.740 122.404 119.070 -0.675 0.000 2.456 47 H HA -0.144 4.412 4.556 0.000 0.000 0.296 47 H C 1.551 176.836 175.328 -0.072 0.000 1.079 47 H CA 0.947 56.790 56.048 -0.341 0.000 1.322 47 H CB -0.411 29.123 29.762 -0.380 0.000 1.388 47 H HN 0.378 nan 8.280 nan 0.000 0.538 48 F N 1.331 121.102 119.950 -0.298 0.000 2.126 48 F HA -0.079 4.448 4.527 -0.000 0.000 0.299 48 F C 2.745 178.426 175.800 -0.199 0.000 1.096 48 F CA 0.589 58.419 58.000 -0.284 0.000 1.255 48 F CB -0.836 37.988 39.000 -0.293 0.000 0.997 48 F HN 0.129 nan 8.300 nan 0.000 0.479 49 L N -0.716 120.535 121.223 0.046 0.000 2.095 49 L HA -0.113 4.227 4.340 -0.000 0.000 0.204 49 L C 2.592 179.479 176.870 0.028 0.000 1.080 49 L CA 0.966 55.831 54.840 0.042 0.000 0.759 49 L CB -0.514 41.595 42.059 0.083 0.000 0.914 49 L HN -0.014 nan 8.230 nan 0.000 0.439 50 R N 0.222 120.727 120.500 0.008 0.000 2.081 50 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 50 R C 2.078 178.376 176.300 -0.002 0.000 1.131 50 R CA 1.199 57.303 56.100 0.007 0.000 0.960 50 R CB -0.298 30.001 30.300 -0.002 0.000 0.856 50 R HN 0.362 nan 8.270 nan 0.000 0.436 51 R N -0.160 120.332 120.500 -0.014 0.000 2.310 51 R HA 0.095 4.435 4.340 -0.000 0.000 0.202 51 R C 0.715 176.965 176.300 -0.084 0.000 0.933 51 R CA 0.483 56.556 56.100 -0.045 0.000 1.054 51 R CB 0.555 30.824 30.300 -0.052 0.000 0.985 51 R HN 0.383 nan 8.270 nan 0.000 0.489 52 G N 1.472 110.238 108.800 -0.057 0.000 2.225 52 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.264 52 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.264 52 G C 0.566 175.372 174.900 -0.156 0.000 1.060 52 G CA 0.106 45.172 45.100 -0.055 0.000 0.833 52 G HN 0.327 nan 8.290 nan 0.000 0.498 53 I N -1.370 119.066 120.570 -0.223 0.000 2.339 53 I HA 0.195 4.365 4.170 -0.000 0.000 0.245 53 I C 1.128 177.014 176.117 -0.384 0.000 1.096 53 I CA 0.555 61.594 61.300 -0.436 0.000 1.408 53 I CB 0.004 37.585 38.000 -0.697 0.000 1.092 53 I HN 0.191 nan 8.210 nan 0.000 0.423 54 F N 1.684 121.462 119.950 -0.287 0.000 2.404 54 F HA 0.082 4.609 4.527 0.000 0.000 0.359 54 F C 0.818 176.574 175.800 -0.074 0.000 1.134 54 F CA -0.329 57.521 58.000 -0.250 0.000 1.160 54 F CB 0.551 39.226 39.000 -0.542 0.000 1.186 54 F HN 0.015 nan 8.300 nan 0.000 0.526 55 F N 0.314 120.236 119.950 -0.046 0.000 2.778 55 F HA 0.413 4.940 4.527 0.001 0.000 0.314 55 F C 0.296 176.128 175.800 0.052 0.000 1.073 55 F CA -0.273 57.696 58.000 -0.052 0.000 1.218 55 F CB -0.153 38.728 39.000 -0.198 0.000 1.037 55 F HN 0.209 nan 8.300 nan 0.000 0.594 56 S N -0.325 114.913 115.700 -0.770 0.000 2.667 56 S HA 0.746 5.216 4.470 -0.000 0.000 0.292 56 S C -1.440 173.061 174.600 -0.164 0.000 1.126 56 S CA -0.149 57.774 58.200 -0.461 0.000 0.881 56 S CB 1.203 63.970 63.200 -0.723 0.000 1.132 56 S HN 0.684 nan 8.310 nan 0.000 0.492 57 H N -0.415 118.560 119.070 -0.158 0.000 2.967 57 H HA 0.691 5.247 4.556 -0.000 0.000 0.318 57 H C -1.562 173.682 175.328 -0.140 0.000 1.375 57 H CA -1.051 54.850 56.048 -0.244 0.000 1.132 57 H CB 0.733 30.394 29.762 -0.168 0.000 1.848 57 H HN 0.602 nan 8.280 nan 0.000 0.524 58 R N 0.811 121.255 120.500 -0.093 0.000 2.575 58 R HA 0.298 4.638 4.340 -0.000 0.000 0.293 58 R C -1.107 175.249 176.300 0.093 0.000 0.983 58 R CA -0.776 55.279 56.100 -0.074 0.000 0.887 58 R CB 1.379 31.623 30.300 -0.093 0.000 1.184 58 R HN 0.855 nan 8.270 nan 0.000 0.445 59 D N 0.990 121.427 120.400 0.063 0.000 3.059 59 D HA -0.188 4.452 4.640 -0.000 0.000 0.220 59 D C 0.873 177.151 176.300 -0.037 0.000 1.169 59 D CA 0.887 54.916 54.000 0.049 0.000 0.902 59 D CB -0.558 40.321 40.800 0.132 0.000 1.116 59 D HN 0.437 nan 8.370 nan 0.000 0.417 60 L N 1.243 122.426 121.223 -0.067 0.000 2.083 60 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 60 L C 1.872 178.509 176.870 -0.387 0.000 1.083 60 L CA 2.562 57.187 54.840 -0.359 0.000 0.752 60 L CB -0.435 41.234 42.059 -0.651 0.000 0.899 60 L HN 0.228 nan 8.230 nan 0.000 0.433 61 N N -0.569 117.946 118.700 -0.308 0.000 2.069 61 N HA -0.245 4.495 4.740 -0.000 0.000 0.191 61 N C 1.667 177.034 175.510 -0.238 0.000 1.031 61 N CA 1.875 54.790 53.050 -0.226 0.000 0.852 61 N CB -1.029 37.379 38.487 -0.131 0.000 1.018 61 N HN 0.238 nan 8.380 nan 0.000 0.423 62 L N 0.389 121.470 121.223 -0.236 0.000 2.012 62 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 62 L C 2.427 178.915 176.870 -0.637 0.000 1.073 62 L CA 1.214 55.873 54.840 -0.302 0.000 0.748 62 L CB -1.033 40.941 42.059 -0.141 0.000 0.891 62 L HN 0.303 nan 8.230 nan 0.000 0.431 63 L N -1.288 119.429 121.223 -0.843 0.000 2.012 63 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 63 L C 2.396 178.851 176.870 -0.693 0.000 1.073 63 L CA 1.421 55.596 54.840 -1.109 0.000 0.748 63 L CB -0.159 41.330 42.059 -0.950 0.000 0.891 63 L HN 0.204 nan 8.230 nan 0.000 0.431 64 L N -0.393 120.539 121.223 -0.484 0.000 2.046 64 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 64 L C 2.311 179.110 176.870 -0.118 0.000 1.077 64 L CA 1.209 55.901 54.840 -0.248 0.000 0.747 64 L CB -0.892 41.065 42.059 -0.171 0.000 0.896 64 L HN 0.324 nan 8.230 nan 0.000 0.432 65 D N -0.050 120.251 120.400 -0.165 0.000 2.106 65 D HA -0.201 4.439 4.640 -0.000 0.000 0.191 65 D C 2.321 178.572 176.300 -0.082 0.000 0.997 65 D CA 1.294 55.232 54.000 -0.103 0.000 0.834 65 D CB -0.511 40.223 40.800 -0.110 0.000 0.956 65 D HN 0.053 nan 8.370 nan 0.000 0.448 66 V N 0.388 120.210 119.914 -0.153 0.000 2.278 66 V HA -0.304 3.816 4.120 -0.000 0.000 0.251 66 V C 2.220 178.335 176.094 0.035 0.000 1.062 66 V CA 1.754 64.005 62.300 -0.081 0.000 1.038 66 V CB -0.542 31.167 31.823 -0.190 0.000 0.646 66 V HN 0.231 nan 8.190 nan 0.000 0.447 67 Y N 0.904 121.159 120.300 -0.075 0.000 2.200 67 Y HA -0.165 4.385 4.550 -0.000 0.000 0.290 67 Y C 2.533 178.473 175.900 0.066 0.000 1.137 67 Y CA 1.922 60.066 58.100 0.073 0.000 1.163 67 Y CB -0.174 38.363 38.460 0.128 0.000 0.988 67 Y HN 0.346 nan 8.280 nan 0.000 0.518 68 E N -0.769 119.464 120.200 0.055 0.000 2.338 68 E HA -0.116 4.234 4.350 -0.000 0.000 0.197 68 E C 1.785 178.339 176.600 -0.076 0.000 1.007 68 E CA 1.004 57.385 56.400 -0.031 0.000 0.849 68 E CB -0.073 29.644 29.700 0.028 0.000 0.774 68 E HN 0.377 nan 8.360 nan 0.000 0.506 69 S N -0.716 114.949 115.700 -0.059 0.000 2.593 69 S HA 0.121 4.591 4.470 -0.000 0.000 0.217 69 S C 1.372 175.933 174.600 -0.065 0.000 0.966 69 S CA 0.520 58.691 58.200 -0.047 0.000 0.914 69 S CB 0.725 63.914 63.200 -0.018 0.000 0.776 69 S HN 0.501 nan 8.310 nan 0.000 0.523 70 G N 1.196 109.919 108.800 -0.128 0.000 2.175 70 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 70 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 70 G C -0.055 174.811 174.900 -0.057 0.000 0.982 70 G CA -0.260 44.763 45.100 -0.129 0.000 0.641 70 G HN 0.498 nan 8.290 nan 0.000 0.527 71 Q N 1.210 121.012 119.800 0.003 0.000 2.394 71 Q HA 0.420 4.760 4.340 -0.000 0.000 0.248 71 Q C -1.959 174.148 176.000 0.178 0.000 0.992 71 Q CA -1.030 54.827 55.803 0.089 0.000 0.888 71 Q CB 1.045 29.855 28.738 0.121 0.000 1.257 71 Q HN 0.356 nan 8.270 nan 0.000 0.462 72 P HA 0.265 nan 4.420 nan 0.000 0.281 72 P C -1.275 176.263 177.300 0.397 0.000 1.264 72 P CA -0.258 63.009 63.100 0.279 0.000 0.824 72 P CB 0.640 32.465 31.700 0.207 0.000 1.092 73 F N -0.554 119.530 119.950 0.223 0.000 2.790 73 F HA 0.821 5.348 4.527 -0.000 0.000 0.337 73 F C -1.193 174.763 175.800 0.259 0.000 1.163 73 F CA -1.343 56.768 58.000 0.186 0.000 0.997 73 F CB 1.054 40.088 39.000 0.058 0.000 1.437 73 F HN 0.444 nan 8.300 nan 0.000 0.512 74 Y N -0.342 120.002 120.300 0.073 0.000 2.655 74 Y HA 0.820 5.369 4.550 -0.001 0.000 0.336 74 Y C -2.180 173.774 175.900 0.090 0.000 1.154 74 Y CA -2.128 55.958 58.100 -0.022 0.000 1.055 74 Y CB 1.153 39.716 38.460 0.171 0.000 1.295 74 Y HN 0.736 nan 8.280 nan 0.000 0.465 75 L N 2.502 123.765 121.223 0.066 0.000 2.331 75 L HA 0.509 4.849 4.340 -0.000 0.000 0.275 75 L C -1.437 175.522 176.870 0.147 0.000 1.022 75 L CA -1.118 53.724 54.840 0.002 0.000 0.812 75 L CB 1.815 43.876 42.059 0.003 0.000 1.257 75 L HN 0.740 nan 8.230 nan 0.000 0.435 76 Y N 1.517 121.781 120.300 -0.060 0.000 2.315 76 Y HA 0.541 5.091 4.550 -0.000 0.000 0.324 76 Y C -0.827 175.053 175.900 -0.033 0.000 1.062 76 Y CA -0.831 57.283 58.100 0.024 0.000 1.159 76 Y CB 1.640 40.140 38.460 0.067 0.000 1.145 76 Y HN 0.547 nan 8.280 nan 0.000 0.442 77 T N 3.380 117.853 114.554 -0.135 0.000 2.926 77 T HA 0.912 5.262 4.350 -0.000 0.000 0.289 77 T C -0.429 174.139 174.700 -0.220 0.000 1.054 77 T CA -0.076 61.785 62.100 -0.399 0.000 1.015 77 T CB 1.440 70.096 68.868 -0.353 0.000 1.167 77 T HN 1.018 nan 8.240 nan 0.000 0.526 78 G N 0.629 109.284 108.800 -0.242 0.000 2.818 78 G HA2 0.696 4.656 3.960 -0.000 0.000 0.286 78 G HA3 0.696 4.656 3.960 -0.000 0.000 0.286 78 G C -1.654 173.257 174.900 0.019 0.000 1.364 78 G CA -0.799 44.276 45.100 -0.042 0.000 0.938 78 G HN 0.690 nan 8.290 nan 0.000 0.490 79 R N -0.685 119.846 120.500 0.051 0.000 2.542 79 R HA 0.522 4.862 4.340 -0.000 0.000 0.284 79 R C -0.269 176.049 176.300 0.031 0.000 1.167 79 R CA -0.144 56.018 56.100 0.104 0.000 1.000 79 R CB 0.921 31.336 30.300 0.192 0.000 1.229 79 R HN 0.990 nan 8.270 nan 0.000 0.416 80 G N 4.534 113.347 108.800 0.021 0.000 2.349 80 G HA2 0.419 4.379 3.960 -0.000 0.000 0.281 80 G HA3 0.419 4.379 3.960 -0.000 0.000 0.281 80 G C -2.310 172.601 174.900 0.019 0.000 1.182 80 G CA -1.305 43.791 45.100 -0.006 0.000 0.899 80 G HN 0.469 nan 8.290 nan 0.000 0.455 81 P HA 0.152 nan 4.420 nan 0.000 0.268 81 P C 0.040 177.369 177.300 0.048 0.000 1.204 81 P CA -0.033 63.079 63.100 0.020 0.000 0.768 81 P CB 1.167 32.870 31.700 0.006 0.000 0.842 82 S N 0.692 116.429 115.700 0.063 0.000 2.600 82 S HA 0.495 4.965 4.470 -0.000 0.000 0.300 82 S C 0.109 174.746 174.600 0.061 0.000 1.087 82 S CA -0.566 57.680 58.200 0.077 0.000 0.965 82 S CB 1.231 64.498 63.200 0.111 0.000 1.089 82 S HN 0.284 nan 8.310 nan 0.000 0.496 83 S N 0.524 116.260 115.700 0.060 0.000 3.149 83 S HA 0.481 4.951 4.470 -0.000 0.000 0.228 83 S C -0.075 174.550 174.600 0.041 0.000 1.393 83 S CA -0.476 57.751 58.200 0.045 0.000 1.224 83 S CB -0.934 62.291 63.200 0.043 0.000 1.112 83 S HN 0.805 nan 8.310 nan 0.000 0.502 84 E N -0.215 120.010 120.200 0.041 0.000 2.281 84 E HA 0.472 4.822 4.350 -0.000 0.000 0.255 84 E C -1.565 175.047 176.600 0.020 0.000 1.229 84 E CA -0.636 55.782 56.400 0.030 0.000 0.908 84 E CB 1.295 31.028 29.700 0.056 0.000 1.670 84 E HN 0.239 nan 8.360 nan 0.000 0.480 85 S N 0.044 115.739 115.700 -0.008 0.000 2.568 85 S HA 0.550 5.020 4.470 -0.000 0.000 0.302 85 S C -0.431 174.144 174.600 -0.042 0.000 1.082 85 S CA -0.562 57.629 58.200 -0.015 0.000 1.009 85 S CB 0.822 64.011 63.200 -0.019 0.000 1.069 85 S HN 0.416 nan 8.310 nan 0.000 0.500 86 M N 3.632 123.207 119.600 -0.042 0.000 2.250 86 M HA 0.120 4.600 4.480 -0.000 0.000 0.337 86 M C -0.267 175.930 176.300 -0.171 0.000 1.161 86 M CA 0.324 55.572 55.300 -0.087 0.000 1.088 86 M CB 0.052 32.621 32.600 -0.051 0.000 1.639 86 M HN 0.631 nan 8.290 nan 0.000 0.447 87 H N 1.586 120.256 119.070 -0.667 0.000 2.603 87 H HA 0.148 4.704 4.556 0.000 0.000 0.370 87 H C 0.871 176.030 175.328 -0.283 0.000 1.225 87 H CA -0.235 55.547 56.048 -0.443 0.000 1.410 87 H CB 0.534 29.995 29.762 -0.501 0.000 1.495 87 H HN 0.650 nan 8.280 nan 0.000 0.602 88 M N 1.061 120.619 119.600 -0.072 0.000 2.065 88 M HA -0.112 4.368 4.480 -0.000 0.000 0.259 88 M C 2.356 178.447 176.300 -0.349 0.000 1.069 88 M CA 1.837 57.047 55.300 -0.149 0.000 1.110 88 M CB -1.420 31.116 32.600 -0.107 0.000 1.328 88 M HN 0.898 nan 8.290 nan 0.000 0.405 89 G N -1.069 107.197 108.800 -0.891 0.000 2.516 89 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.221 89 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.221 89 G C 1.262 175.928 174.900 -0.390 0.000 1.107 89 G CA 0.746 44.989 45.100 -1.429 0.000 0.747 89 G HN 0.652 nan 8.290 nan 0.000 0.567 90 H N -0.967 117.953 119.070 -0.250 0.000 2.547 90 H HA 0.091 4.647 4.556 0.000 0.000 0.272 90 H C 1.939 177.345 175.328 0.130 0.000 0.989 90 H CA -0.225 55.798 56.048 -0.041 0.000 1.214 90 H CB 0.365 30.154 29.762 0.045 0.000 1.389 90 H HN 0.219 nan 8.280 nan 0.000 0.577 91 L N 0.177 121.531 121.223 0.220 0.000 2.240 91 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 91 L C 2.006 179.100 176.870 0.372 0.000 1.106 91 L CA 0.762 55.812 54.840 0.350 0.000 0.793 91 L CB -0.546 41.695 42.059 0.303 0.000 0.927 91 L HN 0.175 nan 8.230 nan 0.000 0.446 92 I N 0.776 121.454 120.570 0.180 0.000 2.068 92 I HA -0.262 3.908 4.170 -0.000 0.000 0.238 92 I C -0.328 175.958 176.117 0.282 0.000 1.046 92 I CA 2.205 63.591 61.300 0.143 0.000 1.306 92 I CB -1.815 36.073 38.000 -0.186 0.000 1.023 92 I HN 0.227 nan 8.210 nan 0.000 0.399 93 P HA -0.151 nan 4.420 nan 0.000 0.220 93 P C 1.829 179.175 177.300 0.077 0.000 1.148 93 P CA 1.661 64.832 63.100 0.119 0.000 0.803 93 P CB -0.139 31.453 31.700 -0.179 0.000 0.782 94 F N -0.587 119.555 119.950 0.321 0.000 2.187 94 F HA 0.056 4.584 4.527 0.000 0.000 0.295 94 F C 2.818 178.866 175.800 0.413 0.000 1.091 94 F CA 1.096 59.354 58.000 0.431 0.000 1.308 94 F CB -1.298 37.955 39.000 0.421 0.000 1.030 94 F HN -0.265 nan 8.300 nan 0.000 0.487 95 M N -1.150 118.779 119.600 0.548 0.000 2.108 95 M HA -0.241 4.239 4.480 -0.000 0.000 0.261 95 M C 2.176 178.723 176.300 0.411 0.000 1.066 95 M CA 1.813 57.384 55.300 0.452 0.000 1.107 95 M CB -0.597 32.331 32.600 0.547 0.000 1.356 95 M HN 0.168 nan 8.290 nan 0.000 0.406 96 F N 0.742 120.873 119.950 0.302 0.000 2.128 96 F HA -0.114 4.413 4.527 -0.000 0.000 0.295 96 F C 2.432 178.336 175.800 0.173 0.000 1.100 96 F CA 1.529 59.595 58.000 0.110 0.000 1.260 96 F CB -0.811 38.289 39.000 0.166 0.000 1.009 96 F HN 0.004 nan 8.300 nan 0.000 0.476 97 T N 0.795 115.455 114.554 0.175 0.000 2.635 97 T HA -0.280 4.070 4.350 -0.000 0.000 0.267 97 T C 2.164 176.996 174.700 0.220 0.000 1.040 97 T CA 1.943 64.113 62.100 0.117 0.000 1.156 97 T CB -0.351 68.657 68.868 0.234 0.000 0.863 97 T HN 0.169 nan 8.240 nan 0.000 0.430 98 K N -0.793 119.836 120.400 0.381 0.000 2.057 98 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 98 K C 2.193 178.893 176.600 0.167 0.000 1.049 98 K CA 1.438 57.880 56.287 0.258 0.000 0.931 98 K CB -0.296 32.137 32.500 -0.111 0.000 0.714 98 K HN 0.482 nan 8.250 nan 0.000 0.440 99 W N 1.690 122.987 121.300 -0.005 0.000 2.354 99 W HA -0.192 4.468 4.660 0.000 0.000 0.315 99 W C 1.688 178.170 176.519 -0.060 0.000 1.206 99 W CA 1.442 58.778 57.345 -0.015 0.000 1.290 99 W CB -0.512 28.954 29.460 0.009 0.000 1.152 99 W HN -0.012 nan 8.180 nan 0.000 0.489 100 L N 0.317 121.438 121.223 -0.170 0.000 2.043 100 L HA -0.324 4.016 4.340 -0.000 0.000 0.212 100 L C 2.766 179.546 176.870 -0.150 0.000 1.075 100 L CA 2.179 56.849 54.840 -0.282 0.000 0.752 100 L CB -1.125 40.739 42.059 -0.326 0.000 0.891 100 L HN 0.188 nan 8.230 nan 0.000 0.432 101 Q N -0.014 119.735 119.800 -0.084 0.000 2.020 101 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 101 Q C 1.769 177.731 176.000 -0.064 0.000 0.982 101 Q CA 2.025 57.805 55.803 -0.037 0.000 0.838 101 Q CB 0.057 28.845 28.738 0.083 0.000 0.899 101 Q HN 0.423 nan 8.270 nan 0.000 0.423 102 D N -0.205 120.145 120.400 -0.083 0.000 2.123 102 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 102 D C 2.011 178.184 176.300 -0.212 0.000 0.992 102 D CA 1.514 55.449 54.000 -0.110 0.000 0.833 102 D CB -0.228 40.523 40.800 -0.082 0.000 0.954 102 D HN 0.156 nan 8.370 nan 0.000 0.455 103 S N -0.345 115.109 115.700 -0.410 0.000 2.329 103 S HA -0.053 4.417 4.470 -0.000 0.000 0.215 103 S C 1.705 176.049 174.600 -0.427 0.000 1.031 103 S CA 0.627 58.491 58.200 -0.560 0.000 0.985 103 S CB -0.388 62.168 63.200 -1.074 0.000 0.917 103 S HN 0.197 nan 8.310 nan 0.000 0.441 104 F N 0.813 120.550 119.950 -0.356 0.000 2.748 104 F HA 0.290 4.817 4.527 -0.000 0.000 0.299 104 F C 1.139 176.851 175.800 -0.147 0.000 1.154 104 F CA 0.160 57.985 58.000 -0.291 0.000 1.446 104 F CB -0.179 38.575 39.000 -0.410 0.000 1.112 104 F HN -0.042 nan 8.300 nan 0.000 0.584 105 R N 0.253 120.751 120.500 -0.004 0.000 3.261 105 R HA -0.136 4.204 4.340 -0.000 0.000 0.257 105 R C -1.080 175.198 176.300 -0.036 0.000 1.014 105 R CA 0.606 56.702 56.100 -0.007 0.000 0.681 105 R CB -1.783 28.533 30.300 0.026 0.000 1.155 105 R HN 0.174 nan 8.270 nan 0.000 0.424 106 V N -2.639 117.201 119.914 -0.123 0.000 2.919 106 V HA 0.944 5.064 4.120 -0.000 0.000 0.316 106 V C -2.301 173.719 176.094 -0.124 0.000 1.077 106 V CA -2.647 59.516 62.300 -0.229 0.000 0.977 106 V CB 2.382 33.801 31.823 -0.673 0.000 1.039 106 V HN 0.003 nan 8.190 nan 0.000 0.441 107 P HA 0.477 nan 4.420 nan 0.000 0.274 107 P C -1.136 176.198 177.300 0.056 0.000 1.231 107 P CA -0.185 62.904 63.100 -0.020 0.000 0.790 107 P CB 0.744 32.414 31.700 -0.050 0.000 0.951 108 L N 3.230 124.487 121.223 0.058 0.000 2.409 108 L HA 0.570 4.910 4.340 -0.000 0.000 0.272 108 L C -1.458 175.466 176.870 0.090 0.000 0.980 108 L CA -0.641 54.254 54.840 0.092 0.000 0.826 108 L CB 2.112 44.206 42.059 0.060 0.000 1.268 108 L HN 0.071 nan 8.230 nan 0.000 0.407 109 V N 6.836 126.841 119.914 0.151 0.000 2.357 109 V HA 0.531 4.651 4.120 -0.000 0.000 0.284 109 V C -0.234 175.979 176.094 0.199 0.000 1.018 109 V CA -0.333 62.047 62.300 0.134 0.000 0.841 109 V CB 1.483 33.288 31.823 -0.031 0.000 0.991 109 V HN 0.657 nan 8.190 nan 0.000 0.437 110 I N 6.030 126.629 120.570 0.048 0.000 2.330 110 I HA 0.424 4.594 4.170 -0.000 0.000 0.289 110 I C -0.037 175.855 176.117 -0.375 0.000 1.001 110 I CA -0.376 60.895 61.300 -0.049 0.000 1.193 110 I CB 1.620 39.568 38.000 -0.087 0.000 1.345 110 I HN 0.577 nan 8.210 nan 0.000 0.461 111 Q N 7.134 126.731 119.800 -0.339 0.000 2.274 111 Q HA 0.382 4.722 4.340 -0.000 0.000 0.256 111 Q C -1.039 174.708 176.000 -0.422 0.000 0.927 111 Q CA -0.748 54.554 55.803 -0.834 0.000 0.939 111 Q CB 1.127 29.704 28.738 -0.269 0.000 1.201 111 Q HN 0.495 nan 8.270 nan 0.000 0.426 112 M N 3.899 123.209 119.600 -0.483 0.000 2.069 112 M HA 0.156 4.636 4.480 -0.000 0.000 0.349 112 M C -0.055 176.146 176.300 -0.164 0.000 1.194 112 M CA -0.331 54.834 55.300 -0.225 0.000 1.081 112 M CB 0.512 32.998 32.600 -0.189 0.000 1.500 112 M HN 0.618 nan 8.290 nan 0.000 0.438 113 T N -1.488 113.012 114.554 -0.091 0.000 4.309 113 T HA 0.114 4.464 4.350 -0.000 0.000 0.242 113 T C 0.722 175.291 174.700 -0.219 0.000 1.142 113 T CA -0.652 61.406 62.100 -0.070 0.000 1.042 113 T CB -0.803 68.069 68.868 0.007 0.000 1.366 113 T HN 0.540 nan 8.240 nan 0.000 0.942 114 D N 1.923 122.135 120.400 -0.313 0.000 2.117 114 D HA -0.217 4.423 4.640 -0.000 0.000 0.198 114 D C 1.544 177.427 176.300 -0.695 0.000 0.982 114 D CA 1.316 55.068 54.000 -0.413 0.000 0.828 114 D CB -0.358 40.216 40.800 -0.377 0.000 0.967 114 D HN 0.569 nan 8.370 nan 0.000 0.464 115 D N 0.746 120.503 120.400 -1.071 0.000 2.149 115 D HA -0.251 4.389 4.640 -0.000 0.000 0.198 115 D C 1.771 177.634 176.300 -0.728 0.000 0.990 115 D CA 1.124 54.552 54.000 -0.952 0.000 0.839 115 D CB -0.597 39.842 40.800 -0.602 0.000 0.948 115 D HN 0.341 nan 8.370 nan 0.000 0.460 116 E N 0.814 120.659 120.200 -0.591 0.000 2.072 116 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 116 E C 1.892 178.323 176.600 -0.282 0.000 0.985 116 E CA 1.093 57.081 56.400 -0.686 0.000 0.801 116 E CB -0.003 28.975 29.700 -1.203 0.000 0.750 116 E HN 0.148 nan 8.360 nan 0.000 0.452 117 K N 0.199 120.492 120.400 -0.178 0.000 2.057 117 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 117 K C 2.026 178.671 176.600 0.076 0.000 1.049 117 K CA 1.229 57.521 56.287 0.008 0.000 0.931 117 K CB -0.784 31.726 32.500 0.017 0.000 0.714 117 K HN 0.104 nan 8.250 nan 0.000 0.440 118 F N -0.052 119.831 119.950 -0.111 0.000 2.126 118 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 118 F C 1.378 177.192 175.800 0.023 0.000 1.096 118 F CA 1.574 59.547 58.000 -0.045 0.000 1.255 118 F CB -0.329 38.669 39.000 -0.003 0.000 0.997 118 F HN 0.086 nan 8.300 nan 0.000 0.479 119 Y N -1.594 118.688 120.300 -0.029 0.000 2.395 119 Y HA -0.067 4.483 4.550 -0.000 0.000 0.293 119 Y C 2.109 177.970 175.900 -0.066 0.000 1.123 119 Y CA 0.665 58.690 58.100 -0.125 0.000 1.227 119 Y CB -1.223 37.219 38.460 -0.030 0.000 1.012 119 Y HN 0.225 nan 8.280 nan 0.000 0.552 120 F N 0.538 120.463 119.950 -0.042 0.000 2.188 120 F HA 0.266 4.794 4.527 0.000 0.000 0.289 120 F C 1.758 177.521 175.800 -0.061 0.000 1.082 120 F CA 0.713 58.675 58.000 -0.062 0.000 1.282 120 F CB -0.708 38.248 39.000 -0.073 0.000 1.060 120 F HN -0.188 nan 8.300 nan 0.000 0.493 121 R N 0.986 121.370 120.500 -0.192 0.000 2.500 121 R HA 0.392 4.732 4.340 -0.000 0.000 0.277 121 R C -0.377 175.814 176.300 -0.182 0.000 1.026 121 R CA -0.189 55.750 56.100 -0.269 0.000 1.058 121 R CB -0.752 29.465 30.300 -0.139 0.000 1.078 121 R HN 0.318 nan 8.270 nan 0.000 0.509 122 N N 1.733 120.333 118.700 -0.167 0.000 2.807 122 N HA 0.184 4.924 4.740 -0.000 0.000 0.259 122 N C -1.108 174.361 175.510 -0.070 0.000 1.149 122 N CA -0.144 52.826 53.050 -0.134 0.000 1.042 122 N CB -0.481 37.942 38.487 -0.107 0.000 1.367 122 N HN 0.575 nan 8.380 nan 0.000 0.516 123 I N 2.104 122.652 120.570 -0.036 0.000 2.646 123 I HA 0.417 4.587 4.170 -0.000 0.000 0.299 123 I C -2.100 174.115 176.117 0.164 0.000 1.036 123 I CA -2.488 58.846 61.300 0.057 0.000 1.074 123 I CB 2.238 40.291 38.000 0.088 0.000 1.258 123 I HN 0.170 nan 8.210 nan 0.000 0.430 124 P HA 0.191 nan 4.420 nan 0.000 0.276 124 P C 0.659 178.071 177.300 0.186 0.000 1.235 124 P CA -0.319 62.891 63.100 0.183 0.000 0.772 124 P CB 0.735 32.489 31.700 0.090 0.000 0.871 125 M N 2.426 122.117 119.600 0.151 0.000 2.116 125 M HA -0.298 4.182 4.480 -0.000 0.000 0.255 125 M C 1.640 177.900 176.300 -0.067 0.000 1.075 125 M CA 2.006 57.235 55.300 -0.120 0.000 1.087 125 M CB -0.157 32.124 32.600 -0.532 0.000 1.340 125 M HN 0.275 nan 8.290 nan 0.000 0.402 126 E N -0.109 120.064 120.200 -0.046 0.000 2.274 126 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 126 E C 1.812 178.420 176.600 0.013 0.000 0.996 126 E CA 1.374 57.756 56.400 -0.031 0.000 0.840 126 E CB -0.152 29.530 29.700 -0.030 0.000 0.772 126 E HN 0.713 nan 8.360 nan 0.000 0.491 127 Q N -0.760 119.063 119.800 0.039 0.000 2.096 127 Q HA -0.046 4.294 4.340 -0.000 0.000 0.197 127 Q C 1.993 178.033 176.000 0.067 0.000 0.964 127 Q CA 1.235 57.068 55.803 0.050 0.000 0.838 127 Q CB 0.163 28.935 28.738 0.056 0.000 0.906 127 Q HN 0.221 nan 8.270 nan 0.000 0.444 128 V N 0.898 120.873 119.914 0.102 0.000 2.295 128 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 128 V C 2.043 178.202 176.094 0.108 0.000 1.049 128 V CA 2.248 64.622 62.300 0.124 0.000 1.024 128 V CB -0.472 31.478 31.823 0.211 0.000 0.648 128 V HN 0.425 nan 8.190 nan 0.000 0.447 129 E N -0.310 119.955 120.200 0.109 0.000 2.110 129 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 129 E C 2.209 178.843 176.600 0.057 0.000 0.988 129 E CA 1.225 57.685 56.400 0.101 0.000 0.804 129 E CB -0.257 29.480 29.700 0.062 0.000 0.745 129 E HN 0.596 nan 8.360 nan 0.000 0.458 130 A N 0.980 123.824 122.820 0.041 0.000 1.897 130 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 130 A C 2.223 179.824 177.584 0.027 0.000 1.181 130 A CA 1.650 53.704 52.037 0.028 0.000 0.620 130 A CB -0.616 18.397 19.000 0.022 0.000 0.821 130 A HN 0.474 nan 8.150 nan 0.000 0.443 131 M N -1.496 118.125 119.600 0.035 0.000 2.200 131 M HA -0.055 4.425 4.480 -0.000 0.000 0.265 131 M C 1.816 178.129 176.300 0.022 0.000 1.066 131 M CA 2.195 57.512 55.300 0.030 0.000 1.127 131 M CB -1.331 31.291 32.600 0.038 0.000 1.379 131 M HN 0.132 nan 8.290 nan 0.000 0.420 132 T N 1.288 115.858 114.554 0.026 0.000 2.684 132 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 132 T C 1.833 176.532 174.700 -0.000 0.000 1.036 132 T CA 2.346 64.452 62.100 0.009 0.000 1.148 132 T CB -0.823 68.053 68.868 0.014 0.000 0.863 132 T HN 0.530 nan 8.240 nan 0.000 0.436 133 T N 2.161 116.721 114.554 0.011 0.000 2.653 133 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 133 T C 1.977 176.670 174.700 -0.011 0.000 1.035 133 T CA 1.260 63.361 62.100 0.002 0.000 1.154 133 T CB -0.292 68.583 68.868 0.011 0.000 0.862 133 T HN 0.394 nan 8.240 nan 0.000 0.441 134 E N 1.144 121.342 120.200 -0.004 0.000 2.106 134 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 134 E C 2.077 178.668 176.600 -0.014 0.000 0.984 134 E CA 0.889 57.284 56.400 -0.008 0.000 0.806 134 E CB -0.559 29.142 29.700 0.002 0.000 0.750 134 E HN 0.636 nan 8.360 nan 0.000 0.458 135 N N 0.694 119.386 118.700 -0.014 0.000 2.223 135 N HA -0.087 4.653 4.740 -0.000 0.000 0.185 135 N C 2.021 177.492 175.510 -0.065 0.000 1.016 135 N CA 0.752 53.785 53.050 -0.027 0.000 0.863 135 N CB -0.132 38.346 38.487 -0.015 0.000 0.983 135 N HN 0.114 nan 8.380 nan 0.000 0.429 136 I N 1.322 121.851 120.570 -0.068 0.000 2.226 136 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 136 I C 2.035 178.078 176.117 -0.123 0.000 1.100 136 I CA 1.198 62.436 61.300 -0.104 0.000 1.374 136 I CB -0.184 37.766 38.000 -0.082 0.000 1.057 136 I HN 0.116 nan 8.210 nan 0.000 0.413 137 K N 0.580 120.930 120.400 -0.084 0.000 2.057 137 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 137 K C 1.715 178.282 176.600 -0.055 0.000 1.049 137 K CA 1.522 57.757 56.287 -0.085 0.000 0.931 137 K CB -0.229 32.235 32.500 -0.059 0.000 0.714 137 K HN 0.245 nan 8.250 nan 0.000 0.440 138 D N 0.976 121.373 120.400 -0.005 0.000 2.123 138 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 138 D C 1.861 178.229 176.300 0.113 0.000 0.992 138 D CA 1.125 55.203 54.000 0.130 0.000 0.833 138 D CB -0.163 40.675 40.800 0.064 0.000 0.954 138 D HN 0.126 nan 8.370 nan 0.000 0.455 139 I N 0.486 121.008 120.570 -0.080 0.000 2.163 139 I HA -0.188 3.982 4.170 -0.000 0.000 0.240 139 I C 2.382 178.518 176.117 0.033 0.000 1.081 139 I CA 0.627 61.856 61.300 -0.119 0.000 1.353 139 I CB -0.124 37.716 38.000 -0.266 0.000 1.054 139 I HN -0.074 nan 8.210 nan 0.000 0.407 140 I N 0.679 121.158 120.570 -0.151 0.000 2.315 140 I HA -0.336 3.834 4.170 -0.000 0.000 0.251 140 I C 2.474 178.556 176.117 -0.060 0.000 1.125 140 I CA 1.382 62.514 61.300 -0.281 0.000 1.392 140 I CB -0.462 37.200 38.000 -0.564 0.000 1.065 140 I HN 0.215 nan 8.210 nan 0.000 0.424 141 A N -0.098 122.719 122.820 -0.005 0.000 2.172 141 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 141 A C 2.196 179.865 177.584 0.142 0.000 1.154 141 A CA 1.038 53.084 52.037 0.015 0.000 0.701 141 A CB -0.592 18.299 19.000 -0.182 0.000 0.789 141 A HN 0.398 nan 8.150 nan 0.000 0.465 142 M N -1.497 118.189 119.600 0.142 0.000 2.562 142 M HA 0.110 4.590 4.480 -0.000 0.000 0.257 142 M C 1.382 177.613 176.300 -0.115 0.000 1.099 142 M CA 1.088 56.401 55.300 0.020 0.000 1.099 142 M CB 0.195 32.758 32.600 -0.061 0.000 1.427 142 M HN 0.623 nan 8.290 nan 0.000 0.489 143 G N -0.034 108.747 108.800 -0.030 0.000 2.144 143 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 143 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 143 G C -0.058 174.869 174.900 0.046 0.000 0.988 143 G CA -0.780 44.321 45.100 0.001 0.000 0.659 143 G HN 0.349 nan 8.290 nan 0.000 0.522 144 F N 1.519 121.566 119.950 0.162 0.000 2.607 144 F HA 0.275 4.802 4.527 0.000 0.000 0.374 144 F C 1.096 177.074 175.800 0.298 0.000 1.104 144 F CA 0.221 58.356 58.000 0.226 0.000 1.296 144 F CB 0.589 39.743 39.000 0.257 0.000 1.085 144 F HN 0.052 nan 8.300 nan 0.000 0.584 145 D N 6.378 127.006 120.400 0.379 0.000 2.338 145 D HA 0.058 4.698 4.640 -0.000 0.000 0.255 145 D C -1.498 174.872 176.300 0.118 0.000 1.237 145 D CA -2.144 51.985 54.000 0.215 0.000 0.883 145 D CB 1.147 42.018 40.800 0.118 0.000 1.087 145 D HN 0.166 nan 8.370 nan 0.000 0.485 146 P HA -0.112 nan 4.420 nan 0.000 0.234 146 P C 0.906 178.031 177.300 -0.293 0.000 1.167 146 P CA 0.485 63.240 63.100 -0.576 0.000 0.763 146 P CB 0.570 31.754 31.700 -0.860 0.000 0.835 147 E N 0.205 120.324 120.200 -0.135 0.000 2.204 147 E HA -0.035 4.315 4.350 -0.000 0.000 0.194 147 E C 1.477 178.021 176.600 -0.094 0.000 0.989 147 E CA 0.959 57.298 56.400 -0.102 0.000 0.824 147 E CB -0.519 29.144 29.700 -0.061 0.000 0.756 147 E HN 0.243 nan 8.360 nan 0.000 0.477 148 L N -0.334 120.855 121.223 -0.057 0.000 3.229 148 L HA 0.272 4.612 4.340 -0.000 0.000 0.286 148 L C 0.021 176.893 176.870 0.003 0.000 1.239 148 L CA -0.129 54.685 54.840 -0.043 0.000 1.035 148 L CB 1.167 43.215 42.059 -0.018 0.000 1.408 148 L HN -0.078 nan 8.230 nan 0.000 0.593 149 T N -0.776 113.791 114.554 0.022 0.000 2.881 149 T HA 0.481 4.831 4.350 -0.000 0.000 0.290 149 T C -1.560 173.242 174.700 0.171 0.000 1.000 149 T CA -0.291 61.872 62.100 0.105 0.000 0.978 149 T CB 1.602 70.592 68.868 0.204 0.000 0.997 149 T HN 0.019 nan 8.240 nan 0.000 0.443 150 F N 6.852 126.804 119.950 0.003 0.000 2.513 150 F HA 0.631 5.158 4.527 0.000 0.000 0.358 150 F C -1.207 174.668 175.800 0.124 0.000 1.118 150 F CA -1.679 56.348 58.000 0.045 0.000 1.037 150 F CB 0.536 39.514 39.000 -0.038 0.000 1.276 150 F HN 0.524 nan 8.300 nan 0.000 0.446 151 I N 7.651 128.119 120.570 -0.171 0.000 2.342 151 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 151 I C -0.677 175.156 176.117 -0.473 0.000 1.010 151 I CA -0.670 60.462 61.300 -0.280 0.000 1.308 151 I CB 0.766 38.706 38.000 -0.099 0.000 1.400 151 I HN 0.508 nan 8.210 nan 0.000 0.488 152 F N 3.880 123.493 119.950 -0.561 0.000 2.576 152 F HA 0.731 5.258 4.527 0.000 0.000 0.313 152 F C -0.637 175.079 175.800 -0.140 0.000 1.078 152 F CA -1.276 56.449 58.000 -0.457 0.000 0.921 152 F CB 1.090 39.653 39.000 -0.728 0.000 1.232 152 F HN 0.223 nan 8.300 nan 0.000 0.459 153 R N 2.252 122.832 120.500 0.134 0.000 2.254 153 R HA 0.188 4.528 4.340 -0.000 0.000 0.318 153 R C 0.083 176.535 176.300 0.255 0.000 1.031 153 R CA -0.620 55.541 56.100 0.101 0.000 0.905 153 R CB 0.965 31.342 30.300 0.129 0.000 1.050 153 R HN 0.698 nan 8.270 nan 0.000 0.456 154 D N 2.129 122.603 120.400 0.122 0.000 2.133 154 D HA -0.189 4.451 4.640 -0.000 0.000 0.195 154 D C 1.324 177.737 176.300 0.187 0.000 0.997 154 D CA 1.601 55.720 54.000 0.199 0.000 0.840 154 D CB 0.029 40.871 40.800 0.070 0.000 0.947 154 D HN 0.428 nan 8.370 nan 0.000 0.452 155 F N 1.212 121.231 119.950 0.116 0.000 2.250 155 F HA -0.125 4.402 4.527 -0.000 0.000 0.301 155 F C 2.155 177.995 175.800 0.067 0.000 1.077 155 F CA 0.860 58.889 58.000 0.047 0.000 1.348 155 F CB -0.274 38.711 39.000 -0.025 0.000 1.040 155 F HN -0.065 nan 8.300 nan 0.000 0.509 156 D N -2.675 117.907 120.400 0.305 0.000 2.323 156 D HA -0.087 4.553 4.640 -0.000 0.000 0.218 156 D C 1.828 178.273 176.300 0.241 0.000 0.973 156 D CA 0.674 54.814 54.000 0.234 0.000 0.890 156 D CB -0.355 40.583 40.800 0.230 0.000 1.011 156 D HN 0.245 nan 8.370 nan 0.000 0.499 157 Y N 0.859 121.262 120.300 0.172 0.000 2.503 157 Y HA 0.216 4.766 4.550 -0.000 0.000 0.278 157 Y C 0.697 176.628 175.900 0.052 0.000 1.111 157 Y CA -0.193 57.972 58.100 0.109 0.000 1.270 157 Y CB 0.108 38.634 38.460 0.110 0.000 1.063 157 Y HN -0.175 nan 8.280 nan 0.000 0.548 158 M N 0.196 119.848 119.600 0.087 0.000 2.245 158 M HA 0.250 4.730 4.480 -0.000 0.000 0.335 158 M C 1.373 177.618 176.300 -0.091 0.000 1.155 158 M CA 1.638 56.940 55.300 0.002 0.000 1.055 158 M CB 0.167 32.821 32.600 0.090 0.000 1.670 158 M HN 0.528 nan 8.290 nan 0.000 0.447 159 G N 2.289 111.034 108.800 -0.092 0.000 2.490 159 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.214 159 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.214 159 G C 1.118 175.919 174.900 -0.165 0.000 1.151 159 G CA 0.107 45.160 45.100 -0.079 0.000 0.684 159 G HN 0.809 nan 8.290 nan 0.000 0.518 160 C N 1.595 120.666 119.300 -0.383 0.000 2.413 160 C HA 0.083 4.543 4.460 -0.000 0.000 0.276 160 C C 2.914 177.620 174.990 -0.473 0.000 1.236 160 C CA 2.430 61.122 59.018 -0.544 0.000 1.735 160 C CB -1.045 26.012 27.740 -1.139 0.000 2.031 160 C HN 0.744 nan 8.230 nan 0.000 0.474 161 M N -2.173 117.108 119.600 -0.531 0.000 2.356 161 M HA 0.224 4.704 4.480 -0.000 0.000 0.262 161 M C 1.585 177.828 176.300 -0.095 0.000 1.097 161 M CA 0.373 55.487 55.300 -0.310 0.000 0.991 161 M CB -0.631 31.763 32.600 -0.343 0.000 1.450 161 M HN 0.223 nan 8.290 nan 0.000 0.495 162 Y N 2.468 122.668 120.300 -0.167 0.000 2.241 162 Y HA -0.133 4.417 4.550 0.001 0.000 0.286 162 Y C 2.127 177.987 175.900 -0.067 0.000 1.166 162 Y CA 1.726 59.774 58.100 -0.088 0.000 1.203 162 Y CB -0.259 38.162 38.460 -0.065 0.000 0.977 162 Y HN 0.319 nan 8.280 nan 0.000 0.529 163 R N -1.262 119.119 120.500 -0.199 0.000 2.075 163 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 163 R C 2.511 178.698 176.300 -0.189 0.000 1.126 163 R CA 1.790 57.736 56.100 -0.257 0.000 0.963 163 R CB -0.755 29.460 30.300 -0.142 0.000 0.858 163 R HN 0.394 nan 8.270 nan 0.000 0.435 164 T N -0.162 114.331 114.554 -0.103 0.000 2.857 164 T HA -0.044 4.306 4.350 -0.000 0.000 0.266 164 T C 1.979 176.649 174.700 -0.051 0.000 1.048 164 T CA 1.004 63.087 62.100 -0.028 0.000 1.139 164 T CB -0.083 68.794 68.868 0.015 0.000 0.874 164 T HN -0.017 nan 8.240 nan 0.000 0.455 165 V N 2.107 121.989 119.914 -0.055 0.000 2.287 165 V HA -0.089 4.031 4.120 -0.000 0.000 0.248 165 V C 3.213 179.245 176.094 -0.103 0.000 1.053 165 V CA 1.873 64.160 62.300 -0.021 0.000 1.027 165 V CB -1.472 30.418 31.823 0.111 0.000 0.646 165 V HN 0.678 nan 8.190 nan 0.000 0.447 166 A N -0.471 122.196 122.820 -0.255 0.000 1.940 166 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 166 A C 2.266 179.724 177.584 -0.209 0.000 1.176 166 A CA 2.075 53.931 52.037 -0.301 0.000 0.631 166 A CB -0.447 18.223 19.000 -0.550 0.000 0.814 166 A HN 0.553 nan 8.150 nan 0.000 0.446 167 K N -0.674 119.601 120.400 -0.207 0.000 2.211 167 K HA 0.058 4.378 4.320 -0.000 0.000 0.203 167 K C 1.580 178.031 176.600 -0.247 0.000 1.050 167 K CA 1.215 57.373 56.287 -0.214 0.000 0.945 167 K CB -0.200 32.162 32.500 -0.231 0.000 0.732 167 K HN 0.590 nan 8.250 nan 0.000 0.451 168 I N 0.646 121.054 120.570 -0.271 0.000 2.339 168 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 168 I C 2.003 177.807 176.117 -0.522 0.000 1.096 168 I CA 0.669 61.683 61.300 -0.478 0.000 1.408 168 I CB -0.127 37.602 38.000 -0.452 0.000 1.092 168 I HN 0.054 nan 8.210 nan 0.000 0.423 169 E N 1.187 121.236 120.200 -0.251 0.000 2.070 169 E HA -0.304 4.046 4.350 -0.000 0.000 0.197 169 E C 2.184 178.767 176.600 -0.028 0.000 1.004 169 E CA 1.438 57.799 56.400 -0.065 0.000 0.805 169 E CB -0.468 29.247 29.700 0.025 0.000 0.744 169 E HN 0.433 nan 8.360 nan 0.000 0.451 170 R N 0.642 121.098 120.500 -0.074 0.000 2.148 170 R HA -0.056 4.284 4.340 -0.000 0.000 0.227 170 R C 2.119 178.404 176.300 -0.026 0.000 1.103 170 R CA 1.217 57.292 56.100 -0.042 0.000 0.983 170 R CB -0.067 30.190 30.300 -0.072 0.000 0.874 170 R HN 0.146 nan 8.270 nan 0.000 0.451 171 A N 0.268 123.037 122.820 -0.085 0.000 1.930 171 A HA 0.092 4.412 4.320 -0.000 0.000 0.215 171 A C 0.182 177.877 177.584 0.186 0.000 1.176 171 A CA 0.313 52.337 52.037 -0.021 0.000 0.632 171 A CB -0.100 18.829 19.000 -0.119 0.000 0.819 171 A HN 0.185 nan 8.150 nan 0.000 0.445 172 F N 1.341 121.337 119.950 0.078 0.000 2.412 172 F HA 0.406 4.933 4.527 -0.000 0.000 0.348 172 F C 1.211 177.078 175.800 0.112 0.000 1.102 172 F CA -0.678 57.391 58.000 0.114 0.000 1.196 172 F CB 0.605 39.702 39.000 0.161 0.000 1.144 172 F HN 0.117 nan 8.300 nan 0.000 0.541 173 T N -0.846 113.887 114.554 0.298 0.000 2.929 173 T HA 0.634 4.984 4.350 -0.000 0.000 0.284 173 T C 0.970 175.812 174.700 0.238 0.000 1.014 173 T CA -0.330 61.897 62.100 0.211 0.000 1.051 173 T CB 1.714 70.667 68.868 0.141 0.000 1.028 173 T HN 0.616 nan 8.240 nan 0.000 0.485 174 A N 2.020 124.970 122.820 0.217 0.000 1.917 174 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 174 A C 2.667 180.457 177.584 0.343 0.000 1.182 174 A CA 2.419 54.630 52.037 0.290 0.000 0.633 174 A CB -1.534 17.512 19.000 0.076 0.000 0.819 174 A HN 1.045 nan 8.150 nan 0.000 0.448 175 S N -0.744 115.079 115.700 0.205 0.000 2.372 175 S HA -0.312 4.158 4.470 -0.000 0.000 0.227 175 S C 2.170 176.858 174.600 0.147 0.000 1.044 175 S CA 2.085 60.388 58.200 0.170 0.000 1.050 175 S CB -0.424 62.838 63.200 0.104 0.000 0.901 175 S HN 0.702 nan 8.310 nan 0.000 0.447 176 Q N 0.087 119.958 119.800 0.119 0.000 2.016 176 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 176 Q C 2.479 178.480 176.000 0.002 0.000 0.978 176 Q CA 2.006 57.831 55.803 0.035 0.000 0.833 176 Q CB -0.521 28.223 28.738 0.010 0.000 0.895 176 Q HN 0.730 nan 8.270 nan 0.000 0.427 177 V N -0.867 119.107 119.914 0.100 0.000 2.407 177 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 177 V C 2.278 178.397 176.094 0.043 0.000 1.055 177 V CA 2.034 64.423 62.300 0.149 0.000 1.049 177 V CB -0.800 31.239 31.823 0.360 0.000 0.662 177 V HN 0.266 nan 8.190 nan 0.000 0.455 178 R N 1.437 122.028 120.500 0.152 0.000 2.096 178 R HA -0.121 4.219 4.340 -0.000 0.000 0.240 178 R C 2.395 178.635 176.300 -0.100 0.000 1.139 178 R CA 2.352 58.464 56.100 0.021 0.000 0.952 178 R CB -1.212 29.274 30.300 0.310 0.000 0.854 178 R HN 0.573 nan 8.270 nan 0.000 0.436 179 G N 0.193 108.959 108.800 -0.056 0.000 2.476 179 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.218 179 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.218 179 G C 1.553 176.321 174.900 -0.220 0.000 1.164 179 G CA 1.119 46.157 45.100 -0.104 0.000 0.768 179 G HN 0.479 nan 8.290 nan 0.000 0.560 180 C N -0.393 118.691 119.300 -0.361 0.000 2.508 180 C HA 0.181 4.641 4.460 -0.000 0.000 0.280 180 C C 2.470 177.037 174.990 -0.705 0.000 1.262 180 C CA 0.429 59.066 59.018 -0.636 0.000 1.706 180 C CB -1.226 25.861 27.740 -1.089 0.000 2.078 180 C HN 0.398 nan 8.230 nan 0.000 0.480 181 F N 0.685 120.336 119.950 -0.498 0.000 2.743 181 F HA 0.268 4.795 4.527 -0.000 0.000 0.297 181 F C 1.956 177.312 175.800 -0.739 0.000 1.131 181 F CA 0.829 58.391 58.000 -0.730 0.000 1.426 181 F CB -0.521 37.711 39.000 -1.279 0.000 1.116 181 F HN 0.401 nan 8.300 nan 0.000 0.583 182 G N 0.781 109.323 108.800 -0.428 0.000 2.246 182 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.273 182 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.273 182 G C -0.084 174.712 174.900 -0.174 0.000 1.055 182 G CA -0.532 44.431 45.100 -0.230 0.000 0.851 182 G HN 0.109 nan 8.290 nan 0.000 0.500 183 F N 0.728 120.511 119.950 -0.279 0.000 2.484 183 F HA 0.601 5.128 4.527 -0.000 0.000 0.360 183 F C 0.981 176.678 175.800 -0.173 0.000 1.101 183 F CA -0.734 56.967 58.000 -0.499 0.000 1.251 183 F CB 0.697 38.809 39.000 -1.480 0.000 1.132 183 F HN 0.394 nan 8.300 nan 0.000 0.570 184 A N 4.082 127.047 122.820 0.241 0.000 2.286 184 A HA 0.451 4.771 4.320 -0.000 0.000 0.286 184 A C 1.198 179.109 177.584 0.545 0.000 1.097 184 A CA -0.625 51.608 52.037 0.326 0.000 0.821 184 A CB 0.531 19.655 19.000 0.206 0.000 1.076 184 A HN 0.759 nan 8.150 nan 0.000 0.490 185 M N 0.762 120.615 119.600 0.422 0.000 2.279 185 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 185 M C 2.142 178.584 176.300 0.237 0.000 1.062 185 M CA 2.099 57.588 55.300 0.315 0.000 1.099 185 M CB -1.696 30.995 32.600 0.151 0.000 1.394 185 M HN 1.002 nan 8.290 nan 0.000 0.426 186 E N 0.362 120.681 120.200 0.198 0.000 2.482 186 E HA -0.046 4.304 4.350 -0.000 0.000 0.196 186 E C 0.405 177.094 176.600 0.147 0.000 1.047 186 E CA 0.489 56.969 56.400 0.134 0.000 0.869 186 E CB -0.655 29.102 29.700 0.094 0.000 0.836 186 E HN 0.460 nan 8.360 nan 0.000 0.520 187 D N 1.531 122.069 120.400 0.230 0.000 2.382 187 D HA 0.119 4.759 4.640 -0.000 0.000 0.245 187 D C 0.134 176.567 176.300 0.221 0.000 1.120 187 D CA -0.176 53.928 54.000 0.173 0.000 0.890 187 D CB 0.866 41.710 40.800 0.073 0.000 1.201 187 D HN 0.531 nan 8.370 nan 0.000 0.433 188 N N 0.131 118.881 118.700 0.084 0.000 2.444 188 N HA -0.033 4.707 4.740 -0.000 0.000 0.255 188 N C 0.729 176.289 175.510 0.084 0.000 1.255 188 N CA -0.334 52.748 53.050 0.055 0.000 0.933 188 N CB 0.419 38.896 38.487 -0.017 0.000 1.143 188 N HN 0.259 nan 8.380 nan 0.000 0.453 189 C N 0.580 119.898 119.300 0.029 0.000 2.410 189 C HA -0.015 4.445 4.460 -0.000 0.000 0.281 189 C C 2.511 177.432 174.990 -0.115 0.000 1.318 189 C CA 1.151 60.177 59.018 0.014 0.000 1.776 189 C CB -1.799 25.919 27.740 -0.037 0.000 1.942 189 C HN 0.948 nan 8.230 nan 0.000 0.508 190 G N 0.385 108.950 108.800 -0.391 0.000 2.446 190 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 190 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 190 G C 1.809 176.351 174.900 -0.597 0.000 1.168 190 G CA 0.469 44.913 45.100 -1.092 0.000 0.771 190 G HN 0.558 nan 8.290 nan 0.000 0.551 191 R N -0.599 119.671 120.500 -0.382 0.000 2.081 191 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 191 R C 2.400 178.295 176.300 -0.676 0.000 1.131 191 R CA 1.467 57.245 56.100 -0.536 0.000 0.960 191 R CB -0.494 29.315 30.300 -0.819 0.000 0.856 191 R HN 0.532 nan 8.270 nan 0.000 0.436 192 W N 1.482 122.485 121.300 -0.496 0.000 2.363 192 W HA -0.110 4.549 4.660 -0.000 0.000 0.296 192 W C 2.418 178.978 176.519 0.068 0.000 1.212 192 W CA 1.059 58.314 57.345 -0.150 0.000 1.260 192 W CB -0.231 29.217 29.460 -0.020 0.000 1.131 192 W HN 0.125 nan 8.180 nan 0.000 0.530 193 M N -2.095 117.640 119.600 0.225 0.000 2.558 193 M HA 0.106 4.586 4.480 -0.000 0.000 0.255 193 M C 1.728 178.167 176.300 0.232 0.000 1.113 193 M CA 1.171 56.606 55.300 0.224 0.000 1.097 193 M CB -0.874 31.817 32.600 0.150 0.000 1.426 193 M HN -0.023 nan 8.290 nan 0.000 0.488 194 F N 2.698 122.704 119.950 0.094 0.000 2.146 194 F HA 0.096 4.623 4.527 0.001 0.000 0.298 194 F C -1.002 174.874 175.800 0.128 0.000 1.096 194 F CA 1.106 59.184 58.000 0.130 0.000 1.275 194 F CB -1.549 37.519 39.000 0.113 0.000 1.008 194 F HN 0.119 nan 8.300 nan 0.000 0.480 195 P HA -0.283 nan 4.420 nan 0.000 0.218 195 P C 1.546 178.909 177.300 0.105 0.000 1.154 195 P CA 2.688 65.749 63.100 -0.064 0.000 0.872 195 P CB -0.394 31.346 31.700 0.066 0.000 0.790 196 A N -1.118 121.828 122.820 0.212 0.000 1.969 196 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 196 A C 2.197 179.770 177.584 -0.019 0.000 1.169 196 A CA 1.308 53.416 52.037 0.119 0.000 0.635 196 A CB -1.500 17.512 19.000 0.019 0.000 0.810 196 A HN 0.144 nan 8.150 nan 0.000 0.445 197 I N -0.911 119.559 120.570 -0.167 0.000 2.315 197 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 197 I C 2.729 178.704 176.117 -0.236 0.000 1.117 197 I CA 1.747 62.935 61.300 -0.187 0.000 1.404 197 I CB -0.276 37.609 38.000 -0.192 0.000 1.071 197 I HN 0.491 nan 8.210 nan 0.000 0.419 198 Q N 0.923 120.426 119.800 -0.495 0.000 2.172 198 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 198 Q C 2.267 178.295 176.000 0.047 0.000 0.964 198 Q CA 1.477 57.172 55.803 -0.180 0.000 0.855 198 Q CB 0.009 28.626 28.738 -0.202 0.000 0.918 198 Q HN 0.510 nan 8.270 nan 0.000 0.444 199 A N 0.599 123.469 122.820 0.084 0.000 1.898 199 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 199 A C 2.304 179.975 177.584 0.144 0.000 1.181 199 A CA 1.420 53.572 52.037 0.191 0.000 0.620 199 A CB -1.090 18.119 19.000 0.348 0.000 0.819 199 A HN 0.526 nan 8.150 nan 0.000 0.442 200 A N 0.511 123.410 122.820 0.131 0.000 1.903 200 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 200 A C 0.184 177.813 177.584 0.075 0.000 1.191 200 A CA 2.170 54.302 52.037 0.159 0.000 0.638 200 A CB -1.844 17.196 19.000 0.066 0.000 0.823 200 A HN 0.470 nan 8.150 nan 0.000 0.451 201 P HA -0.049 nan 4.420 nan 0.000 0.222 201 P C 1.271 178.485 177.300 -0.144 0.000 1.147 201 P CA 1.410 64.427 63.100 -0.139 0.000 0.790 201 P CB -0.192 31.119 31.700 -0.649 0.000 0.780 202 S N -1.482 114.056 115.700 -0.270 0.000 2.528 202 S HA -0.083 4.387 4.470 -0.000 0.000 0.244 202 S C 0.363 174.634 174.600 -0.547 0.000 0.982 202 S CA 0.985 58.973 58.200 -0.354 0.000 0.953 202 S CB -0.815 62.041 63.200 -0.573 0.000 0.754 202 S HN 0.095 nan 8.310 nan 0.000 0.529 203 F N 0.505 120.536 119.950 0.136 0.000 2.507 203 F HA 0.349 4.877 4.527 0.001 0.000 0.325 203 F C 1.262 177.032 175.800 -0.051 0.000 1.116 203 F CA -1.451 56.529 58.000 -0.034 0.000 0.930 203 F CB 1.357 40.221 39.000 -0.227 0.000 1.146 203 F HN -0.068 nan 8.300 nan 0.000 0.447 204 S N 1.508 117.231 115.700 0.038 0.000 2.442 204 S HA -0.156 4.314 4.470 -0.000 0.000 0.236 204 S C 2.007 176.573 174.600 -0.056 0.000 1.007 204 S CA 0.860 58.961 58.200 -0.165 0.000 0.965 204 S CB -0.499 62.426 63.200 -0.458 0.000 0.773 204 S HN 0.709 nan 8.310 nan 0.000 0.504 205 A N 1.667 124.365 122.820 -0.204 0.000 2.076 205 A HA 0.274 4.594 4.320 -0.000 0.000 0.220 205 A C 2.398 179.913 177.584 -0.115 0.000 1.160 205 A CA 1.467 53.401 52.037 -0.172 0.000 0.653 205 A CB -1.271 17.537 19.000 -0.320 0.000 0.801 205 A HN 0.946 nan 8.150 nan 0.000 0.455 206 A N -1.684 121.033 122.820 -0.170 0.000 2.172 206 A HA 0.256 4.576 4.320 -0.000 0.000 0.216 206 A C 0.401 177.614 177.584 -0.618 0.000 1.154 206 A CA 0.551 52.327 52.037 -0.436 0.000 0.701 206 A CB -0.409 18.202 19.000 -0.648 0.000 0.789 206 A HN 0.450 nan 8.150 nan 0.000 0.465 207 F N -0.869 119.162 119.950 0.135 0.000 2.622 207 F HA 0.309 4.836 4.527 -0.000 0.000 0.338 207 F C -1.887 173.938 175.800 0.041 0.000 1.334 207 F CA -2.042 56.046 58.000 0.146 0.000 1.179 207 F CB 1.338 40.324 39.000 -0.024 0.000 1.471 207 F HN 0.001 nan 8.300 nan 0.000 0.576 208 P HA -0.206 nan 4.420 nan 0.000 0.221 208 P C 1.548 178.865 177.300 0.028 0.000 1.150 208 P CA 1.594 64.747 63.100 0.088 0.000 0.800 208 P CB -0.183 31.552 31.700 0.058 0.000 0.787 209 H N -0.474 118.546 119.070 -0.083 0.000 2.545 209 H HA 0.043 4.599 4.556 -0.000 0.000 0.282 209 H C 1.644 176.801 175.328 -0.284 0.000 1.020 209 H CA 0.668 56.618 56.048 -0.163 0.000 1.243 209 H CB -0.613 29.043 29.762 -0.178 0.000 1.377 209 H HN 0.266 nan 8.280 nan 0.000 0.581 210 I N -1.618 118.434 120.570 -0.863 0.000 4.338 210 I HA 0.233 4.403 4.170 -0.000 0.000 0.315 210 I C -0.681 174.832 176.117 -1.007 0.000 1.262 210 I CA -0.208 60.453 61.300 -1.064 0.000 1.298 210 I CB 0.622 37.758 38.000 -1.440 0.000 1.257 210 I HN -0.083 nan 8.210 nan 0.000 0.444 211 F N 4.475 124.297 119.950 -0.214 0.000 2.430 211 F HA 0.548 5.075 4.527 0.000 0.000 0.362 211 F C -2.475 173.278 175.800 -0.078 0.000 1.103 211 F CA -2.660 55.261 58.000 -0.132 0.000 1.045 211 F CB 0.605 39.524 39.000 -0.136 0.000 1.276 211 F HN -0.120 nan 8.300 nan 0.000 0.444 212 P HA 0.101 nan 4.420 nan 0.000 0.271 212 P C -2.038 175.296 177.300 0.056 0.000 1.216 212 P CA -1.495 61.629 63.100 0.039 0.000 0.771 212 P CB 0.730 32.438 31.700 0.013 0.000 0.864 213 P HA -0.114 nan 4.420 nan 0.000 0.225 213 P C 1.108 178.426 177.300 0.031 0.000 1.148 213 P CA 1.125 64.246 63.100 0.035 0.000 0.779 213 P CB -0.314 31.401 31.700 0.025 0.000 0.780 214 S N -1.928 113.788 115.700 0.027 0.000 2.561 214 S HA 0.076 4.546 4.470 -0.000 0.000 0.225 214 S C 1.725 176.343 174.600 0.029 0.000 0.977 214 S CA 0.397 58.611 58.200 0.024 0.000 0.926 214 S CB -0.797 62.412 63.200 0.016 0.000 0.769 214 S HN 0.107 nan 8.310 nan 0.000 0.533 215 M N 0.964 120.588 119.600 0.040 0.000 2.382 215 M HA 0.300 4.780 4.480 -0.000 0.000 0.247 215 M C 1.276 177.605 176.300 0.050 0.000 1.104 215 M CA 0.469 55.797 55.300 0.047 0.000 1.030 215 M CB 0.484 33.120 32.600 0.060 0.000 1.424 215 M HN 0.583 nan 8.290 nan 0.000 0.486 216 G N 1.580 110.407 108.800 0.044 0.000 2.593 216 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.237 216 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.237 216 G C -0.617 174.298 174.900 0.024 0.000 1.312 216 G CA -0.816 44.308 45.100 0.040 0.000 0.896 216 G HN 0.419 nan 8.290 nan 0.000 0.574 217 N N -0.226 118.486 118.700 0.020 0.000 2.514 217 N HA 0.463 5.203 4.740 -0.000 0.000 0.277 217 N C -0.038 175.469 175.510 -0.004 0.000 1.126 217 N CA -0.061 52.978 53.050 -0.018 0.000 0.978 217 N CB 1.660 40.147 38.487 -0.000 0.000 1.106 217 N HN 0.597 nan 8.380 nan 0.000 0.461 218 V N 2.939 122.805 119.914 -0.080 0.000 2.495 218 V HA 0.319 4.439 4.120 -0.000 0.000 0.298 218 V C 0.143 176.288 176.094 0.085 0.000 1.031 218 V CA -0.861 61.425 62.300 -0.024 0.000 0.871 218 V CB 0.983 32.632 31.823 -0.290 0.000 0.988 218 V HN 0.460 nan 8.190 nan 0.000 0.432 219 F N 3.241 123.237 119.950 0.077 0.000 2.563 219 F HA 0.223 4.749 4.527 -0.001 0.000 0.363 219 F C 0.625 176.400 175.800 -0.042 0.000 1.123 219 F CA 0.736 58.761 58.000 0.042 0.000 1.307 219 F CB 0.502 39.517 39.000 0.024 0.000 1.115 219 F HN 0.574 nan 8.300 nan 0.000 0.592 220 C N 7.431 126.667 119.300 -0.107 0.000 2.417 220 C HA 0.760 5.220 4.460 -0.000 0.000 0.324 220 C C -1.070 173.819 174.990 -0.169 0.000 1.240 220 C CA -0.906 57.801 59.018 -0.517 0.000 1.632 220 C CB 0.377 27.719 27.740 -0.663 0.000 2.241 220 C HN 0.735 nan 8.230 nan 0.000 0.499 221 L N 7.119 128.238 121.223 -0.173 0.000 2.333 221 L HA 0.731 5.071 4.340 -0.000 0.000 0.280 221 L C -0.859 175.955 176.870 -0.094 0.000 1.004 221 L CA -0.213 54.573 54.840 -0.090 0.000 0.820 221 L CB 1.258 43.260 42.059 -0.096 0.000 1.247 221 L HN 0.671 nan 8.230 nan 0.000 0.416 222 I N 7.139 127.674 120.570 -0.059 0.000 2.382 222 I HA 0.402 4.572 4.170 -0.000 0.000 0.285 222 I C -2.249 173.833 176.117 -0.058 0.000 1.007 222 I CA -1.774 59.472 61.300 -0.089 0.000 1.142 222 I CB 1.810 39.767 38.000 -0.072 0.000 1.289 222 I HN 0.492 nan 8.210 nan 0.000 0.453 223 P HA 0.217 nan 4.420 nan 0.000 0.287 223 P C -1.497 175.851 177.300 0.080 0.000 1.281 223 P CA -0.364 62.786 63.100 0.083 0.000 0.781 223 P CB 0.771 32.541 31.700 0.116 0.000 0.903 224 Q N 1.972 121.874 119.800 0.170 0.000 2.391 224 Q HA 0.741 5.081 4.340 -0.000 0.000 0.279 224 Q C -1.431 174.626 176.000 0.094 0.000 1.028 224 Q CA -1.341 54.506 55.803 0.074 0.000 0.836 224 Q CB 1.513 30.267 28.738 0.026 0.000 1.414 224 Q HN 0.330 nan 8.270 nan 0.000 0.397 225 A N 1.972 124.787 122.820 -0.007 0.000 2.462 225 A HA 0.193 4.513 4.320 -0.000 0.000 0.243 225 A C 0.791 178.355 177.584 -0.034 0.000 1.076 225 A CA -0.370 51.639 52.037 -0.047 0.000 0.773 225 A CB 0.077 19.070 19.000 -0.012 0.000 1.010 225 A HN 0.872 nan 8.150 nan 0.000 0.493 226 I N 1.428 121.927 120.570 -0.119 0.000 2.315 226 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 226 I C 1.858 177.872 176.117 -0.171 0.000 1.125 226 I CA 2.478 63.633 61.300 -0.241 0.000 1.392 226 I CB -0.527 37.425 38.000 -0.081 0.000 1.065 226 I HN 0.838 nan 8.210 nan 0.000 0.424 227 D N -0.482 119.947 120.400 0.048 0.000 2.190 227 D HA -0.261 4.379 4.640 -0.000 0.000 0.200 227 D C 1.639 177.923 176.300 -0.028 0.000 0.992 227 D CA 1.323 55.413 54.000 0.151 0.000 0.854 227 D CB -0.812 40.199 40.800 0.352 0.000 0.936 227 D HN 0.432 nan 8.370 nan 0.000 0.462 228 Q N 0.001 119.772 119.800 -0.048 0.000 2.432 228 Q HA -0.007 4.333 4.340 -0.000 0.000 0.205 228 Q C 1.268 177.231 176.000 -0.061 0.000 0.945 228 Q CA 0.802 56.582 55.803 -0.038 0.000 0.924 228 Q CB -0.229 28.503 28.738 -0.010 0.000 1.016 228 Q HN 0.478 nan 8.270 nan 0.000 0.503 229 D N 1.294 121.574 120.400 -0.200 0.000 2.133 229 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 229 D C -0.866 175.298 176.300 -0.226 0.000 0.997 229 D CA 1.278 55.155 54.000 -0.205 0.000 0.840 229 D CB -0.330 40.130 40.800 -0.566 0.000 0.947 229 D HN 0.167 nan 8.370 nan 0.000 0.452 230 P HA -0.167 nan 4.420 nan 0.000 0.223 230 P C 1.433 178.636 177.300 -0.161 0.000 1.144 230 P CA 1.725 64.699 63.100 -0.209 0.000 0.783 230 P CB -0.685 30.942 31.700 -0.122 0.000 0.771 231 Y N -1.357 118.865 120.300 -0.130 0.000 2.373 231 Y HA -0.039 4.511 4.550 -0.000 0.000 0.293 231 Y C 2.042 177.951 175.900 0.014 0.000 1.129 231 Y CA 1.043 59.026 58.100 -0.196 0.000 1.226 231 Y CB -1.080 37.369 38.460 -0.019 0.000 1.000 231 Y HN -0.063 nan 8.280 nan 0.000 0.549 232 F N -0.107 119.793 119.950 -0.084 0.000 2.727 232 F HA 0.271 4.798 4.527 0.000 0.000 0.302 232 F C 1.889 177.701 175.800 0.020 0.000 1.107 232 F CA -0.595 57.411 58.000 0.011 0.000 1.277 232 F CB -0.409 38.598 39.000 0.011 0.000 1.079 232 F HN 0.080 nan 8.300 nan 0.000 0.594 233 R N 0.148 120.618 120.500 -0.051 0.000 2.139 233 R HA -0.196 4.144 4.340 -0.000 0.000 0.243 233 R C 1.992 178.293 176.300 0.002 0.000 1.145 233 R CA 1.669 57.713 56.100 -0.094 0.000 0.976 233 R CB -0.699 29.559 30.300 -0.071 0.000 0.866 233 R HN 0.274 nan 8.270 nan 0.000 0.449 234 L N 0.085 121.329 121.223 0.035 0.000 1.956 234 L HA -0.246 4.094 4.340 -0.000 0.000 0.216 234 L C 2.500 179.543 176.870 0.289 0.000 1.073 234 L CA 2.563 57.444 54.840 0.069 0.000 0.762 234 L CB -1.173 40.807 42.059 -0.132 0.000 0.889 234 L HN 0.318 nan 8.230 nan 0.000 0.433 235 T N -2.137 112.679 114.554 0.437 0.000 2.915 235 T HA -0.184 4.166 4.350 -0.000 0.000 0.269 235 T C 2.114 177.085 174.700 0.452 0.000 1.071 235 T CA 1.195 63.662 62.100 0.612 0.000 1.132 235 T CB -0.167 69.128 68.868 0.712 0.000 0.878 235 T HN 0.318 nan 8.240 nan 0.000 0.479 236 R N 0.760 121.384 120.500 0.206 0.000 2.075 236 R HA -0.019 4.321 4.340 -0.000 0.000 0.226 236 R C 2.183 178.547 176.300 0.108 0.000 1.114 236 R CA 1.702 57.842 56.100 0.066 0.000 0.972 236 R CB -0.177 29.994 30.300 -0.215 0.000 0.869 236 R HN 0.670 nan 8.270 nan 0.000 0.437 237 D N -0.275 120.182 120.400 0.095 0.000 2.317 237 D HA -0.122 4.518 4.640 -0.000 0.000 0.211 237 D C 1.333 177.691 176.300 0.096 0.000 0.966 237 D CA 0.477 54.522 54.000 0.076 0.000 0.876 237 D CB -0.025 40.805 40.800 0.051 0.000 0.927 237 D HN 0.117 nan 8.370 nan 0.000 0.519 238 I N -0.006 120.654 120.570 0.150 0.000 3.793 238 I HA 0.309 4.479 4.170 -0.000 0.000 0.315 238 I C 1.977 178.110 176.117 0.026 0.000 1.275 238 I CA -0.210 61.152 61.300 0.103 0.000 1.214 238 I CB -0.326 37.773 38.000 0.165 0.000 1.018 238 I HN 0.068 nan 8.210 nan 0.000 0.439 239 A N 1.699 124.577 122.820 0.097 0.000 1.865 239 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 239 A C -0.057 177.498 177.584 -0.049 0.000 1.191 239 A CA 1.796 53.867 52.037 0.056 0.000 0.623 239 A CB -2.050 17.118 19.000 0.279 0.000 0.826 239 A HN 0.325 nan 8.150 nan 0.000 0.444 240 P HA -0.085 nan 4.420 nan 0.000 0.220 240 P C 1.843 179.091 177.300 -0.086 0.000 1.148 240 P CA 2.094 65.174 63.100 -0.034 0.000 0.803 240 P CB -0.248 31.449 31.700 -0.005 0.000 0.782 241 R N -0.224 120.217 120.500 -0.098 0.000 2.148 241 R HA -0.074 4.266 4.340 -0.000 0.000 0.227 241 R C 1.797 177.967 176.300 -0.216 0.000 1.103 241 R CA 1.381 57.408 56.100 -0.121 0.000 0.983 241 R CB -2.039 28.207 30.300 -0.089 0.000 0.874 241 R HN 0.130 nan 8.270 nan 0.000 0.451 242 L N -0.459 120.558 121.223 -0.344 0.000 2.558 242 L HA 0.347 4.687 4.340 -0.000 0.000 0.225 242 L C 1.772 178.258 176.870 -0.640 0.000 1.128 242 L CA 0.898 55.359 54.840 -0.631 0.000 0.868 242 L CB -0.329 41.105 42.059 -1.042 0.000 1.006 242 L HN 0.595 nan 8.230 nan 0.000 0.454 243 G N -1.584 107.028 108.800 -0.314 0.000 2.160 243 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.251 243 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.251 243 G C 0.096 175.026 174.900 0.050 0.000 1.008 243 G CA 0.139 45.163 45.100 -0.126 0.000 0.724 243 G HN 0.180 nan 8.290 nan 0.000 0.514 244 Y N -1.591 118.629 120.300 -0.134 0.000 2.545 244 Y HA 0.769 5.319 4.550 -0.000 0.000 0.324 244 Y C 0.474 176.361 175.900 -0.021 0.000 1.220 244 Y CA -2.419 55.614 58.100 -0.111 0.000 1.290 244 Y CB 0.780 39.030 38.460 -0.351 0.000 1.355 244 Y HN 0.025 nan 8.280 nan 0.000 0.516 245 L N 2.355 123.699 121.223 0.201 0.000 2.264 245 L HA 0.316 4.656 4.340 -0.000 0.000 0.287 245 L C -0.409 176.461 176.870 -0.001 0.000 1.039 245 L CA -1.156 53.667 54.840 -0.028 0.000 0.829 245 L CB 0.198 42.092 42.059 -0.274 0.000 1.211 245 L HN 0.487 nan 8.230 nan 0.000 0.427 246 K N 5.939 126.353 120.400 0.024 0.000 2.440 246 K HA 0.050 4.370 4.320 -0.000 0.000 0.275 246 K C -2.285 174.237 176.600 -0.130 0.000 1.082 246 K CA -0.873 55.431 56.287 0.029 0.000 1.135 246 K CB -0.521 31.990 32.500 0.018 0.000 0.864 246 K HN 0.349 nan 8.250 nan 0.000 0.479 247 P HA 0.027 nan 4.420 nan 0.000 0.275 247 P C -0.634 176.655 177.300 -0.019 0.000 1.227 247 P CA -0.366 62.657 63.100 -0.128 0.000 0.781 247 P CB 1.142 32.800 31.700 -0.071 0.000 0.906 248 A N 3.090 125.954 122.820 0.073 0.000 2.351 248 A HA 0.505 4.825 4.320 -0.000 0.000 0.257 248 A C -0.135 177.454 177.584 0.007 0.000 1.087 248 A CA -0.251 51.834 52.037 0.080 0.000 0.798 248 A CB 0.194 19.259 19.000 0.108 0.000 1.033 248 A HN 0.396 nan 8.150 nan 0.000 0.488 249 V N 1.988 121.871 119.914 -0.051 0.000 2.789 249 V HA 0.547 4.667 4.120 -0.000 0.000 0.311 249 V C -0.490 175.468 176.094 -0.226 0.000 1.073 249 V CA -0.385 61.851 62.300 -0.107 0.000 0.921 249 V CB 1.742 33.491 31.823 -0.123 0.000 1.009 249 V HN 0.837 nan 8.190 nan 0.000 0.426 250 I N 2.821 123.275 120.570 -0.192 0.000 2.466 250 I HA 0.570 4.740 4.170 -0.000 0.000 0.289 250 I C -0.936 175.183 176.117 0.003 0.000 1.026 250 I CA -0.323 60.892 61.300 -0.141 0.000 1.078 250 I CB 1.276 39.233 38.000 -0.070 0.000 1.249 250 I HN 0.670 nan 8.210 nan 0.000 0.429 251 H N 5.186 124.297 119.070 0.068 0.000 2.467 251 H HA 0.410 4.966 4.556 -0.000 0.000 0.326 251 H C -0.178 175.050 175.328 -0.166 0.000 1.094 251 H CA -0.516 55.475 56.048 -0.096 0.000 1.253 251 H CB 1.813 31.319 29.762 -0.426 0.000 1.439 251 H HN 0.592 nan 8.280 nan 0.000 0.479 252 S N 2.838 118.398 115.700 -0.233 0.000 2.651 252 S HA 0.446 4.916 4.470 -0.000 0.000 0.291 252 S C 0.066 174.507 174.600 -0.265 0.000 1.141 252 S CA -1.000 56.782 58.200 -0.697 0.000 1.027 252 S CB 1.938 64.426 63.200 -1.187 0.000 1.043 252 S HN 0.457 nan 8.310 nan 0.000 0.530 253 K N 0.476 120.652 120.400 -0.374 0.000 2.138 253 K HA 0.331 4.651 4.320 -0.000 0.000 0.251 253 K C -0.681 175.807 176.600 -0.186 0.000 1.015 253 K CA -0.391 55.602 56.287 -0.490 0.000 0.917 253 K CB 0.189 32.296 32.500 -0.655 0.000 1.021 253 K HN 0.521 nan 8.250 nan 0.000 0.485 254 F N 1.297 121.323 119.950 0.127 0.000 2.563 254 F HA 0.053 4.580 4.527 0.000 0.000 0.363 254 F C 0.584 176.414 175.800 0.051 0.000 1.123 254 F CA -0.196 57.861 58.000 0.095 0.000 1.307 254 F CB -0.026 39.039 39.000 0.108 0.000 1.115 254 F HN 0.290 nan 8.300 nan 0.000 0.592 255 F N 5.739 125.701 119.950 0.020 0.000 2.420 255 F HA 0.405 4.932 4.527 -0.000 0.000 0.352 255 F C -1.875 173.860 175.800 -0.109 0.000 1.108 255 F CA -2.347 55.476 58.000 -0.295 0.000 1.162 255 F CB 0.301 39.016 39.000 -0.475 0.000 1.118 255 F HN 0.241 nan 8.300 nan 0.000 0.510 256 P HA 0.283 nan 4.420 nan 0.000 0.287 256 P C 0.023 177.340 177.300 0.029 0.000 1.281 256 P CA -0.313 62.676 63.100 -0.186 0.000 0.781 256 P CB 1.360 32.983 31.700 -0.129 0.000 0.903 257 G N 2.225 111.148 108.800 0.205 0.000 2.711 257 G HA2 0.201 4.161 3.960 -0.000 0.000 0.186 257 G HA3 0.201 4.161 3.960 -0.000 0.000 0.186 257 G C 0.396 175.490 174.900 0.322 0.000 1.635 257 G CA -0.310 44.992 45.100 0.337 0.000 1.065 257 G HN 0.481 nan 8.290 nan 0.000 0.545 258 L N -0.543 120.808 121.223 0.212 0.000 3.360 258 L HA 0.355 4.695 4.340 -0.000 0.000 0.303 258 L C 0.406 177.314 176.870 0.064 0.000 1.218 258 L CA 0.327 55.239 54.840 0.120 0.000 1.059 258 L CB 0.004 42.123 42.059 0.099 0.000 1.468 258 L HN 0.324 nan 8.230 nan 0.000 0.614 273 V N 1.376 121.353 119.914 0.105 0.000 2.439 273 V HA 0.566 4.686 4.120 -0.000 0.000 0.282 273 V C -0.099 175.962 176.094 -0.056 0.000 1.039 273 V CA -0.247 62.082 62.300 0.048 0.000 0.913 273 V CB 0.853 32.779 31.823 0.172 0.000 0.983 273 V HN 0.666 nan 8.190 nan 0.000 0.460 274 L N 4.433 125.590 121.223 -0.110 0.000 2.330 274 L HA 0.504 4.844 4.340 -0.000 0.000 0.271 274 L C 1.046 177.872 176.870 -0.073 0.000 1.013 274 L CA -0.768 53.981 54.840 -0.153 0.000 0.816 274 L CB 1.777 43.722 42.059 -0.189 0.000 1.287 274 L HN 0.462 nan 8.230 nan 0.000 0.435 275 L N 0.460 121.645 121.223 -0.064 0.000 2.261 275 L HA -0.148 4.192 4.340 -0.000 0.000 0.216 275 L C 2.241 179.145 176.870 0.057 0.000 1.114 275 L CA 1.570 56.411 54.840 0.001 0.000 0.777 275 L CB -0.577 41.479 42.059 -0.005 0.000 0.910 275 L HN 0.921 nan 8.230 nan 0.000 0.440 276 T N -5.259 109.306 114.554 0.018 0.000 3.100 276 T HA 0.037 4.387 4.350 -0.000 0.000 0.253 276 T C 0.585 175.283 174.700 -0.003 0.000 1.118 276 T CA -0.384 61.725 62.100 0.014 0.000 1.058 276 T CB -0.283 68.584 68.868 -0.000 0.000 0.953 276 T HN 0.031 nan 8.240 nan 0.000 0.515 277 D N 3.737 124.129 120.400 -0.013 0.000 2.414 277 D HA 0.212 4.852 4.640 -0.000 0.000 0.242 277 D C 0.905 177.198 176.300 -0.011 0.000 1.129 277 D CA 0.309 54.298 54.000 -0.019 0.000 0.885 277 D CB 1.323 42.106 40.800 -0.027 0.000 1.198 277 D HN 0.491 nan 8.370 nan 0.000 0.437 278 T N -1.160 113.386 114.554 -0.013 0.000 2.788 278 T HA 0.128 4.478 4.350 -0.000 0.000 0.287 278 T C 1.258 175.951 174.700 -0.012 0.000 1.007 278 T CA -0.591 61.503 62.100 -0.010 0.000 1.005 278 T CB 1.074 69.935 68.868 -0.011 0.000 1.012 278 T HN 0.285 nan 8.240 nan 0.000 0.530 279 E N 0.571 120.766 120.200 -0.009 0.000 2.070 279 E HA -0.243 4.107 4.350 -0.000 0.000 0.197 279 E C 2.264 178.855 176.600 -0.015 0.000 1.004 279 E CA 1.695 58.088 56.400 -0.011 0.000 0.805 279 E CB -0.159 29.537 29.700 -0.007 0.000 0.744 279 E HN 0.809 nan 8.360 nan 0.000 0.451 280 K N 0.901 121.292 120.400 -0.015 0.000 2.032 280 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 280 K C 2.047 178.634 176.600 -0.022 0.000 1.048 280 K CA 1.835 58.112 56.287 -0.017 0.000 0.927 280 K CB -0.322 32.170 32.500 -0.014 0.000 0.712 280 K HN 0.115 nan 8.250 nan 0.000 0.441 281 M N 1.241 120.827 119.600 -0.022 0.000 2.132 281 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 281 M C 2.321 178.601 176.300 -0.034 0.000 1.065 281 M CA 1.202 56.486 55.300 -0.027 0.000 1.122 281 M CB -0.169 32.416 32.600 -0.025 0.000 1.365 281 M HN -0.051 nan 8.290 nan 0.000 0.411 282 V N 1.016 120.911 119.914 -0.032 0.000 2.332 282 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 282 V C 2.990 179.052 176.094 -0.053 0.000 1.055 282 V CA 2.496 64.772 62.300 -0.040 0.000 1.038 282 V CB -1.604 30.201 31.823 -0.029 0.000 0.651 282 V HN 0.596 nan 8.190 nan 0.000 0.450 283 K N 0.015 120.390 120.400 -0.041 0.000 2.026 283 K HA -0.264 4.056 4.320 -0.000 0.000 0.208 283 K C 1.794 178.365 176.600 -0.048 0.000 1.048 283 K CA 2.067 58.329 56.287 -0.042 0.000 0.929 283 K CB -0.977 31.506 32.500 -0.029 0.000 0.713 283 K HN 0.586 nan 8.250 nan 0.000 0.439 284 D N 0.118 120.493 120.400 -0.041 0.000 2.084 284 D HA -0.062 4.578 4.640 -0.000 0.000 0.196 284 D C 1.957 178.227 176.300 -0.051 0.000 0.985 284 D CA 1.300 55.276 54.000 -0.040 0.000 0.826 284 D CB -0.123 40.658 40.800 -0.031 0.000 0.978 284 D HN 0.514 nan 8.370 nan 0.000 0.456 285 K N 0.155 120.521 120.400 -0.057 0.000 2.103 285 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 285 K C 2.214 178.751 176.600 -0.104 0.000 1.048 285 K CA 0.716 56.962 56.287 -0.067 0.000 0.930 285 K CB -0.055 32.408 32.500 -0.062 0.000 0.716 285 K HN 0.192 nan 8.250 nan 0.000 0.444 286 I N 1.057 121.548 120.570 -0.131 0.000 2.162 286 I HA -0.210 3.960 4.170 -0.000 0.000 0.238 286 I C 0.290 176.329 176.117 -0.130 0.000 1.076 286 I CA 0.648 61.839 61.300 -0.182 0.000 1.353 286 I CB -0.331 37.553 38.000 -0.193 0.000 1.063 286 I HN 0.168 nan 8.210 nan 0.000 0.408 287 N N 1.960 120.606 118.700 -0.090 0.000 2.411 287 N HA 0.258 4.998 4.740 -0.000 0.000 0.265 287 N C -0.142 175.333 175.510 -0.058 0.000 1.266 287 N CA 0.763 53.774 53.050 -0.065 0.000 0.889 287 N CB 0.270 38.728 38.487 -0.047 0.000 1.069 287 N HN 0.311 nan 8.380 nan 0.000 0.476 314 I N 1.567 122.221 120.570 0.140 0.000 2.194 314 I HA -0.248 3.922 4.170 -0.000 0.000 0.246 314 I C 2.692 178.920 176.117 0.186 0.000 1.093 314 I CA 1.906 63.288 61.300 0.137 0.000 1.355 314 I CB -0.360 37.691 38.000 0.085 0.000 1.046 314 I HN 0.167 nan 8.210 nan 0.000 0.413 315 Q N -1.209 118.715 119.800 0.206 0.000 2.050 315 Q HA -0.250 4.090 4.340 -0.000 0.000 0.202 315 Q C 2.227 178.456 176.000 0.382 0.000 0.980 315 Q CA 1.975 57.916 55.803 0.231 0.000 0.840 315 Q CB -0.344 28.506 28.738 0.186 0.000 0.898 315 Q HN 0.516 nan 8.270 nan 0.000 0.424 316 W N 0.997 122.399 121.300 0.171 0.000 2.321 316 W HA -0.192 4.468 4.660 0.000 0.000 0.306 316 W C 1.951 178.736 176.519 0.442 0.000 1.217 316 W CA 1.042 58.576 57.345 0.315 0.000 1.257 316 W CB -0.528 29.104 29.460 0.285 0.000 1.145 316 W HN 0.138 nan 8.180 nan 0.000 0.509 317 L N -0.585 120.948 121.223 0.516 0.000 2.083 317 L HA -0.243 4.097 4.340 -0.000 0.000 0.209 317 L C 2.415 179.449 176.870 0.272 0.000 1.083 317 L CA 1.382 56.444 54.840 0.371 0.000 0.752 317 L CB -1.034 41.166 42.059 0.236 0.000 0.899 317 L HN -0.152 nan 8.230 nan 0.000 0.433 318 S N -0.338 115.486 115.700 0.207 0.000 2.400 318 S HA -0.164 4.306 4.470 -0.000 0.000 0.232 318 S C 1.724 176.350 174.600 0.043 0.000 1.025 318 S CA 1.493 59.730 58.200 0.063 0.000 0.993 318 S CB -0.331 62.833 63.200 -0.060 0.000 0.808 318 S HN 0.277 nan 8.310 nan 0.000 0.478 319 F N -0.449 119.529 119.950 0.046 0.000 2.234 319 F HA 0.171 4.698 4.527 -0.000 0.000 0.296 319 F C 1.557 177.361 175.800 0.007 0.000 1.089 319 F CA 0.775 58.733 58.000 -0.070 0.000 1.343 319 F CB -0.074 38.563 39.000 -0.604 0.000 1.040 319 F HN 0.158 nan 8.300 nan 0.000 0.498 320 F N -1.630 118.618 119.950 0.496 0.000 2.637 320 F HA 0.262 4.789 4.527 0.000 0.000 0.284 320 F C 0.476 176.357 175.800 0.136 0.000 1.105 320 F CA -0.475 57.737 58.000 0.354 0.000 1.356 320 F CB -0.325 38.886 39.000 0.350 0.000 1.096 320 F HN -0.351 nan 8.300 nan 0.000 0.616 321 L N 1.495 122.867 121.223 0.248 0.000 2.410 321 L HA 0.161 4.501 4.340 -0.000 0.000 0.273 321 L C 1.210 177.985 176.870 -0.157 0.000 1.152 321 L CA 0.274 55.157 54.840 0.072 0.000 0.855 321 L CB 0.471 42.582 42.059 0.087 0.000 1.129 321 L HN 0.152 nan 8.230 nan 0.000 0.463 322 E N 2.327 122.412 120.200 -0.191 0.000 2.060 322 E HA -0.055 4.295 4.350 -0.000 0.000 0.189 322 E C -0.057 176.383 176.600 -0.266 0.000 0.974 322 E CA 0.600 56.782 56.400 -0.365 0.000 0.808 322 E CB 0.067 29.627 29.700 -0.233 0.000 0.768 322 E HN 0.818 nan 8.360 nan 0.000 0.453 323 D N 1.113 121.430 120.400 -0.138 0.000 2.304 323 D HA -0.028 4.612 4.640 -0.000 0.000 0.250 323 D C -0.229 176.025 176.300 -0.076 0.000 1.107 323 D CA -0.091 53.853 54.000 -0.093 0.000 0.885 323 D CB 1.610 42.378 40.800 -0.053 0.000 1.192 323 D HN -0.230 nan 8.370 nan 0.000 0.436 324 D N 1.809 122.171 120.400 -0.064 0.000 2.137 324 D HA -0.150 4.490 4.640 -0.000 0.000 0.202 324 D C 1.916 178.202 176.300 -0.024 0.000 0.970 324 D CA 1.190 55.163 54.000 -0.045 0.000 0.837 324 D CB -0.056 40.721 40.800 -0.038 0.000 0.981 324 D HN 0.816 nan 8.370 nan 0.000 0.475 325 E N 1.098 121.286 120.200 -0.019 0.000 2.153 325 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 325 E C 1.361 177.958 176.600 -0.005 0.000 0.988 325 E CA 0.910 57.304 56.400 -0.010 0.000 0.811 325 E CB -0.109 29.586 29.700 -0.008 0.000 0.746 325 E HN 0.068 nan 8.360 nan 0.000 0.466 326 E N 0.525 120.721 120.200 -0.007 0.000 2.274 326 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 326 E C 1.980 178.585 176.600 0.008 0.000 0.996 326 E CA 0.396 56.796 56.400 0.001 0.000 0.840 326 E CB -0.056 29.645 29.700 0.001 0.000 0.772 326 E HN 0.313 nan 8.360 nan 0.000 0.491 327 L N 0.586 121.812 121.223 0.004 0.000 2.095 327 L HA 0.017 4.357 4.340 -0.000 0.000 0.204 327 L C 2.166 179.043 176.870 0.013 0.000 1.080 327 L CA 1.642 56.491 54.840 0.014 0.000 0.759 327 L CB -0.547 41.517 42.059 0.009 0.000 0.914 327 L HN 0.013 nan 8.230 nan 0.000 0.439 328 A N -0.087 122.736 122.820 0.005 0.000 1.902 328 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 328 A C 2.635 180.224 177.584 0.008 0.000 1.181 328 A CA 2.439 54.479 52.037 0.005 0.000 0.623 328 A CB -0.968 18.033 19.000 0.001 0.000 0.818 328 A HN 0.442 nan 8.150 nan 0.000 0.443 329 R N -0.625 119.879 120.500 0.007 0.000 2.083 329 R HA -0.039 4.301 4.340 -0.000 0.000 0.237 329 R C 2.273 178.580 176.300 0.012 0.000 1.137 329 R CA 1.894 57.999 56.100 0.008 0.000 0.951 329 R CB -1.837 28.468 30.300 0.007 0.000 0.851 329 R HN 0.397 nan 8.270 nan 0.000 0.434 330 V N 1.159 121.082 119.914 0.016 0.000 2.255 330 V HA -0.110 4.010 4.120 -0.000 0.000 0.247 330 V C 2.584 178.691 176.094 0.021 0.000 1.051 330 V CA 2.273 64.586 62.300 0.021 0.000 1.018 330 V CB -0.918 30.924 31.823 0.031 0.000 0.641 330 V HN 0.796 nan 8.190 nan 0.000 0.445 331 K N 0.496 120.908 120.400 0.020 0.000 2.978 331 K HA 0.116 4.436 4.320 -0.000 0.000 0.261 331 K C 0.742 177.350 176.600 0.013 0.000 1.181 331 K CA 0.824 57.122 56.287 0.018 0.000 1.164 331 K CB -0.801 31.709 32.500 0.017 0.000 1.331 331 K HN 0.646 nan 8.250 nan 0.000 0.266 332 K N -1.746 118.662 120.400 0.013 0.000 3.012 332 K HA 0.149 4.469 4.320 -0.000 0.000 0.294 332 K C 0.143 176.749 176.600 0.009 0.000 2.966 332 K CA 0.626 56.919 56.287 0.009 0.000 1.602 332 K CB 0.277 32.781 32.500 0.008 0.000 3.180 332 K HN 0.500 nan 8.250 nan 0.000 0.307 338 R N -0.030 120.473 120.500 0.004 0.000 2.789 338 R HA 0.675 5.015 4.340 -0.000 0.000 0.166 338 R C 1.020 177.322 176.300 0.004 0.000 0.957 338 R CA 1.400 57.502 56.100 0.004 0.000 1.084 338 R CB -0.760 29.543 30.300 0.005 0.000 1.312 338 R HN 0.886 nan 8.270 nan 0.000 0.546 339 I N 1.409 121.983 120.570 0.006 0.000 2.668 339 I HA 0.322 4.492 4.170 -0.000 0.000 0.285 339 I C 0.616 176.736 176.117 0.005 0.000 1.168 339 I CA -0.780 60.524 61.300 0.007 0.000 1.424 339 I CB -0.163 37.843 38.000 0.010 0.000 1.377 339 I HN 0.515 nan 8.210 nan 0.000 0.560 340 M N 4.501 124.103 119.600 0.003 0.000 2.241 340 M HA 0.056 4.536 4.480 -0.000 0.000 0.335 340 M C 1.537 177.838 176.300 0.001 0.000 1.122 340 M CA 0.072 55.373 55.300 0.001 0.000 1.164 340 M CB 1.444 34.044 32.600 -0.001 0.000 1.459 340 M HN 0.962 nan 8.290 nan 0.000 0.461 341 T N 2.312 116.866 114.554 -0.001 0.000 2.685 341 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 341 T C 1.290 175.986 174.700 -0.006 0.000 1.034 341 T CA 2.431 64.529 62.100 -0.003 0.000 1.149 341 T CB -0.568 68.295 68.868 -0.007 0.000 0.860 341 T HN 0.921 nan 8.240 nan 0.000 0.449 342 G N -0.201 108.594 108.800 -0.008 0.000 2.448 342 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.218 342 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.218 342 G C 1.475 176.372 174.900 -0.006 0.000 1.135 342 G CA 0.644 45.738 45.100 -0.011 0.000 0.784 342 G HN 0.590 nan 8.290 nan 0.000 0.543 343 E N -0.212 119.987 120.200 -0.001 0.000 2.152 343 E HA -0.005 4.345 4.350 -0.000 0.000 0.192 343 E C 2.596 179.201 176.600 0.008 0.000 0.983 343 E CA 0.218 56.620 56.400 0.003 0.000 0.818 343 E CB 0.025 29.728 29.700 0.005 0.000 0.758 343 E HN 0.239 nan 8.360 nan 0.000 0.467 344 V N 1.626 121.546 119.914 0.009 0.000 2.255 344 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 344 V C 2.053 178.155 176.094 0.014 0.000 1.051 344 V CA 1.879 64.189 62.300 0.018 0.000 1.018 344 V CB -0.263 31.572 31.823 0.019 0.000 0.641 344 V HN 0.222 nan 8.190 nan 0.000 0.445 345 K N -0.274 120.124 120.400 -0.004 0.000 2.152 345 K HA -0.254 4.066 4.320 -0.000 0.000 0.206 345 K C 2.232 178.824 176.600 -0.013 0.000 1.048 345 K CA 1.530 57.804 56.287 -0.021 0.000 0.933 345 K CB -0.255 32.222 32.500 -0.039 0.000 0.721 345 K HN 0.393 nan 8.250 nan 0.000 0.447 346 K N 1.190 121.587 120.400 -0.004 0.000 2.063 346 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 346 K C 2.137 178.745 176.600 0.012 0.000 1.048 346 K CA 1.064 57.351 56.287 0.001 0.000 0.928 346 K CB -0.068 32.433 32.500 0.002 0.000 0.713 346 K HN 0.011 nan 8.250 nan 0.000 0.442 347 L N 1.362 122.599 121.223 0.023 0.000 2.056 347 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 347 L C 2.117 179.023 176.870 0.059 0.000 1.078 347 L CA 1.270 56.133 54.840 0.039 0.000 0.749 347 L CB -0.679 41.408 42.059 0.046 0.000 0.901 347 L HN 0.254 nan 8.230 nan 0.000 0.433 348 L N -0.446 120.815 121.223 0.064 0.000 2.027 348 L HA -0.142 4.198 4.340 -0.000 0.000 0.206 348 L C 2.352 179.256 176.870 0.057 0.000 1.074 348 L CA 1.811 56.708 54.840 0.096 0.000 0.745 348 L CB -0.597 41.510 42.059 0.080 0.000 0.898 348 L HN 0.282 nan 8.230 nan 0.000 0.433 349 I N -0.134 120.442 120.570 0.011 0.000 2.286 349 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 349 I C 2.038 178.160 176.117 0.009 0.000 1.115 349 I CA 0.950 62.246 61.300 -0.006 0.000 1.392 349 I CB -0.501 37.485 38.000 -0.023 0.000 1.065 349 I HN 0.379 nan 8.210 nan 0.000 0.418 350 N N 0.417 119.129 118.700 0.020 0.000 2.142 350 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 350 N C 2.019 177.549 175.510 0.032 0.000 1.023 350 N CA 2.181 55.245 53.050 0.023 0.000 0.852 350 N CB -0.616 37.886 38.487 0.024 0.000 0.998 350 N HN 0.457 nan 8.380 nan 0.000 0.424 351 T N -1.054 113.531 114.554 0.052 0.000 2.857 351 T HA 0.098 4.448 4.350 -0.000 0.000 0.266 351 T C 2.161 176.887 174.700 0.045 0.000 1.048 351 T CA 0.499 62.640 62.100 0.068 0.000 1.139 351 T CB -0.378 68.560 68.868 0.116 0.000 0.874 351 T HN 0.078 nan 8.240 nan 0.000 0.455 352 I N 1.467 122.053 120.570 0.026 0.000 2.202 352 I HA -0.146 4.024 4.170 -0.000 0.000 0.242 352 I C 2.959 179.064 176.117 -0.020 0.000 1.091 352 I CA 1.306 62.584 61.300 -0.036 0.000 1.368 352 I CB -0.818 37.176 38.000 -0.009 0.000 1.058 352 I HN 0.256 nan 8.210 nan 0.000 0.410 353 T N 0.997 115.550 114.554 -0.002 0.000 2.624 353 T HA -0.300 4.050 4.350 -0.000 0.000 0.268 353 T C 2.013 176.720 174.700 0.011 0.000 1.041 353 T CA 1.886 63.988 62.100 0.003 0.000 1.159 353 T CB -0.417 68.453 68.868 0.004 0.000 0.863 353 T HN 0.516 nan 8.240 nan 0.000 0.434 354 A N 1.060 123.891 122.820 0.018 0.000 1.859 354 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 354 A C 2.290 179.895 177.584 0.035 0.000 1.198 354 A CA 1.788 53.841 52.037 0.027 0.000 0.629 354 A CB -0.996 18.023 19.000 0.033 0.000 0.830 354 A HN 0.547 nan 8.150 nan 0.000 0.446 355 I N 0.230 120.818 120.570 0.030 0.000 2.113 355 I HA -0.345 3.825 4.170 -0.000 0.000 0.242 355 I C 2.895 179.042 176.117 0.051 0.000 1.064 355 I CA 2.212 63.534 61.300 0.037 0.000 1.320 355 I CB -0.826 37.167 38.000 -0.011 0.000 1.028 355 I HN 0.594 nan 8.210 nan 0.000 0.406 356 T N -0.500 114.071 114.554 0.027 0.000 2.674 356 T HA -0.183 4.167 4.350 -0.000 0.000 0.265 356 T C 2.222 176.965 174.700 0.071 0.000 1.039 356 T CA 1.830 63.961 62.100 0.052 0.000 1.150 356 T CB -0.830 68.049 68.868 0.020 0.000 0.864 356 T HN 0.408 nan 8.240 nan 0.000 0.427 357 K N 1.430 121.854 120.400 0.040 0.000 2.063 357 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 357 K C 2.546 179.166 176.600 0.032 0.000 1.048 357 K CA 2.208 58.512 56.287 0.028 0.000 0.928 357 K CB -1.945 30.566 32.500 0.018 0.000 0.713 357 K HN 0.571 nan 8.250 nan 0.000 0.442 358 T N -0.540 114.043 114.554 0.049 0.000 2.746 358 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 358 T C 1.830 176.569 174.700 0.065 0.000 1.039 358 T CA 1.181 63.312 62.100 0.051 0.000 1.142 358 T CB -0.402 68.503 68.868 0.062 0.000 0.866 358 T HN 0.693 nan 8.240 nan 0.000 0.444 359 H N 0.939 120.009 119.070 0.000 0.000 2.357 359 H HA -0.035 4.521 4.556 -0.000 0.000 0.301 359 H C 2.298 177.619 175.328 -0.012 0.000 1.082 359 H CA 1.471 57.515 56.048 -0.007 0.000 1.342 359 H CB 0.111 29.869 29.762 -0.008 0.000 1.389 359 H HN 0.445 nan 8.280 nan 0.000 0.511 360 Q N -0.085 119.678 119.800 -0.061 0.000 2.084 360 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 360 Q C 2.612 178.544 176.000 -0.112 0.000 0.978 360 Q CA 1.874 57.611 55.803 -0.109 0.000 0.844 360 Q CB -0.050 28.671 28.738 -0.028 0.000 0.898 360 Q HN 0.685 nan 8.270 nan 0.000 0.426 361 E N 1.245 121.407 120.200 -0.064 0.000 2.110 361 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 361 E C 1.962 178.522 176.600 -0.067 0.000 0.988 361 E CA 1.812 58.183 56.400 -0.048 0.000 0.804 361 E CB -0.970 28.718 29.700 -0.019 0.000 0.745 361 E HN 0.511 nan 8.360 nan 0.000 0.458 362 K N 0.612 120.958 120.400 -0.091 0.000 2.155 362 K HA 0.068 4.388 4.320 -0.000 0.000 0.203 362 K C 2.201 178.717 176.600 -0.139 0.000 1.052 362 K CA 1.225 57.459 56.287 -0.088 0.000 0.948 362 K CB -0.423 32.043 32.500 -0.056 0.000 0.728 362 K HN 0.408 nan 8.250 nan 0.000 0.448 363 R N 1.021 121.372 120.500 -0.248 0.000 2.092 363 R HA -0.131 4.209 4.340 -0.000 0.000 0.231 363 R C 2.369 178.589 176.300 -0.132 0.000 1.119 363 R CA 1.883 57.834 56.100 -0.248 0.000 0.970 363 R CB -0.159 29.927 30.300 -0.357 0.000 0.864 363 R HN 0.623 nan 8.270 nan 0.000 0.440 364 K N -0.184 120.153 120.400 -0.105 0.000 2.442 364 K HA -0.063 4.257 4.320 -0.000 0.000 0.198 364 K C 1.079 177.654 176.600 -0.043 0.000 1.042 364 K CA 0.767 57.016 56.287 -0.063 0.000 0.958 364 K CB 0.165 32.636 32.500 -0.050 0.000 0.766 364 K HN 0.130 nan 8.250 nan 0.000 0.474 365 L N 1.183 122.380 121.223 -0.042 0.000 2.585 365 L HA 0.169 4.509 4.340 -0.000 0.000 0.226 365 L C 0.306 177.169 176.870 -0.013 0.000 1.113 365 L CA 0.017 54.845 54.840 -0.020 0.000 0.876 365 L CB 0.018 42.071 42.059 -0.009 0.000 1.072 365 L HN -0.060 nan 8.230 nan 0.000 0.468 366 V N 1.545 121.440 119.914 -0.031 0.000 2.529 366 V HA 0.213 4.333 4.120 -0.000 0.000 0.292 366 V C 0.942 177.029 176.094 -0.011 0.000 1.028 366 V CA 0.121 62.406 62.300 -0.025 0.000 1.074 366 V CB 0.319 32.105 31.823 -0.062 0.000 0.958 366 V HN 0.527 nan 8.190 nan 0.000 0.481 367 T N 0.221 114.783 114.554 0.013 0.000 2.940 367 T HA 0.357 4.707 4.350 -0.000 0.000 0.288 367 T C 0.622 175.339 174.700 0.029 0.000 1.045 367 T CA -0.797 61.314 62.100 0.019 0.000 1.018 367 T CB 1.719 70.604 68.868 0.028 0.000 1.151 367 T HN 0.467 nan 8.240 nan 0.000 0.529 368 D N 0.343 120.759 120.400 0.027 0.000 2.218 368 D HA -0.057 4.583 4.640 -0.000 0.000 0.204 368 D C 1.678 178.009 176.300 0.052 0.000 0.976 368 D CA 1.162 55.181 54.000 0.033 0.000 0.853 368 D CB 0.081 40.896 40.800 0.026 0.000 0.939 368 D HN 0.693 nan 8.370 nan 0.000 0.481 369 E N 0.623 120.857 120.200 0.056 0.000 2.152 369 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 369 E C 1.567 178.233 176.600 0.110 0.000 0.983 369 E CA 0.670 57.113 56.400 0.071 0.000 0.818 369 E CB 0.056 29.791 29.700 0.058 0.000 0.758 369 E HN 0.228 nan 8.360 nan 0.000 0.467 370 D N 0.148 120.624 120.400 0.126 0.000 2.097 370 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 370 D C 2.036 178.496 176.300 0.267 0.000 0.989 370 D CA 0.886 55.020 54.000 0.223 0.000 0.827 370 D CB -0.385 40.518 40.800 0.172 0.000 0.966 370 D HN 0.040 nan 8.370 nan 0.000 0.456 371 V N 1.199 121.193 119.914 0.132 0.000 2.255 371 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 371 V C 2.577 178.765 176.094 0.156 0.000 1.051 371 V CA 1.813 64.179 62.300 0.109 0.000 1.018 371 V CB -0.650 31.201 31.823 0.047 0.000 0.641 371 V HN 0.201 nan 8.190 nan 0.000 0.445 372 Q N -0.959 118.916 119.800 0.126 0.000 2.096 372 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 372 Q C 2.250 178.338 176.000 0.146 0.000 0.982 372 Q CA 1.877 57.752 55.803 0.119 0.000 0.850 372 Q CB -0.354 28.436 28.738 0.087 0.000 0.901 372 Q HN 0.534 nan 8.270 nan 0.000 0.422 373 L N -0.215 121.105 121.223 0.162 0.000 1.994 373 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 373 L C 1.839 178.789 176.870 0.134 0.000 1.071 373 L CA 1.767 56.679 54.840 0.122 0.000 0.745 373 L CB -0.775 41.340 42.059 0.094 0.000 0.892 373 L HN 0.126 nan 8.230 nan 0.000 0.431 374 F N -0.029 119.973 119.950 0.087 0.000 2.269 374 F HA -0.190 4.337 4.527 -0.000 0.000 0.301 374 F C 2.403 178.283 175.800 0.134 0.000 1.082 374 F CA 1.710 59.770 58.000 0.101 0.000 1.360 374 F CB -0.666 38.367 39.000 0.055 0.000 1.041 374 F HN 0.325 nan 8.300 nan 0.000 0.512 375 T N -2.965 111.756 114.554 0.279 0.000 3.067 375 T HA 0.040 4.390 4.350 -0.000 0.000 0.257 375 T C 1.054 175.946 174.700 0.320 0.000 1.105 375 T CA 0.278 62.503 62.100 0.209 0.000 1.104 375 T CB -0.771 68.183 68.868 0.143 0.000 0.925 375 T HN 0.145 nan 8.240 nan 0.000 0.498 376 S N 2.498 118.356 115.700 0.263 0.000 2.584 376 S HA 0.229 4.699 4.470 -0.000 0.000 0.270 376 S C 0.919 175.645 174.600 0.209 0.000 1.346 376 S CA -0.103 58.218 58.200 0.202 0.000 1.018 376 S CB 0.570 63.836 63.200 0.110 0.000 0.899 376 S HN 0.524 nan 8.310 nan 0.000 0.542 377 T N -1.424 113.154 114.554 0.040 0.000 3.284 377 T HA 0.300 4.650 4.350 -0.000 0.000 0.249 377 T C 0.183 174.825 174.700 -0.097 0.000 0.944 377 T CA -0.972 60.971 62.100 -0.262 0.000 0.919 377 T CB -0.673 67.999 68.868 -0.327 0.000 1.089 377 T HN 0.722 nan 8.240 nan 0.000 0.576 378 R N 0.660 121.159 120.500 -0.002 0.000 2.811 378 R HA 0.318 4.658 4.340 -0.000 0.000 0.265 378 R C 0.317 176.625 176.300 0.013 0.000 1.026 378 R CA -0.773 55.328 56.100 0.002 0.000 1.142 378 R CB -0.378 29.911 30.300 -0.018 0.000 1.027 378 R HN 0.129 nan 8.270 nan 0.000 0.465 379 I N 1.809 122.357 120.570 -0.036 0.000 2.683 379 I HA 0.032 4.202 4.170 -0.000 0.000 0.286 379 I C 0.455 176.477 176.117 -0.158 0.000 1.175 379 I CA 0.689 61.933 61.300 -0.094 0.000 1.429 379 I CB -0.744 37.211 38.000 -0.075 0.000 1.371 379 I HN 0.660 nan 8.210 nan 0.000 0.569 380 M N 2.932 122.369 119.600 -0.272 0.000 2.622 380 M HA 0.507 4.987 4.480 -0.000 0.000 0.276 380 M C 0.680 176.775 176.300 -0.342 0.000 1.265 380 M CA -0.346 54.777 55.300 -0.296 0.000 0.850 380 M CB 2.154 34.532 32.600 -0.369 0.000 1.720 380 M HN 0.771 nan 8.290 nan 0.000 0.465 381 G N 1.127 109.767 108.800 -0.266 0.000 2.634 381 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.309 381 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.309 381 G C -2.001 172.793 174.900 -0.176 0.000 1.265 381 G CA 0.266 45.228 45.100 -0.229 0.000 0.998 381 G HN 0.544 nan 8.290 nan 0.000 0.551 382 P HA 0.131 nan 4.420 nan 0.000 0.222 382 P C 1.119 178.369 177.300 -0.083 0.000 1.142 382 P CA 1.887 64.949 63.100 -0.062 0.000 0.788 382 P CB -0.186 31.536 31.700 0.037 0.000 0.767 383 A N 0.662 123.392 122.820 -0.151 0.000 3.029 383 A HA 0.019 4.339 4.320 -0.000 0.000 0.251 383 A C 1.611 179.137 177.584 -0.097 0.000 1.749 383 A CA 0.039 52.005 52.037 -0.119 0.000 1.386 383 A CB -0.870 18.036 19.000 -0.156 0.000 1.043 383 A HN 0.185 nan 8.150 nan 0.000 0.638 384 K N -0.001 120.357 120.400 -0.071 0.000 2.323 384 K HA 0.145 4.465 4.320 -0.000 0.000 0.197 384 K C 0.958 177.534 176.600 -0.039 0.000 1.043 384 K CA 0.807 57.061 56.287 -0.055 0.000 0.997 384 K CB -1.101 31.371 32.500 -0.047 0.000 0.807 384 K HN 0.404 nan 8.250 nan 0.000 0.497 385 K N 0.000 120.380 120.400 -0.033 0.000 2.780 385 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 385 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 385 K CB 0.000 32.488 32.500 -0.021 0.000 1.064 385 K HN 0.000 nan 8.250 nan 0.000 0.543