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 1p0k_1_A DATA FIRST_RESID 21 DATA SEQUENCE RETGLDDITF VHVSLPDLAL EQVDISTKIG ELSSSSPIFI NAMTGGGGKL DATA SEQUENCE TYEINKSLAR AASQAGIPLA VGSQMSALKD PSERLSYEIV RKENPNGLIF DATA SEQUENCE ANLGSEATAA QAKEAVEMIG ANALQIHLNV IQEIXXXXXX XXFSGALKRI DATA SEQUENCE EQICSRVSVP VIVKEVGFGM SKASAGKLYE AGAAAVDIGG XXXXXXXXXX DATA SEQUENCE XXXXXRQISF FNSWGISTAA SLAEIRSEFP ASTMIASGGL QDALDVAKAI DATA SEQUENCE ALGASCTGMA GHFLKALTDS GEEGLLEEIQ LILEELKLIM TVLGARTIAD DATA SEQUENCE LQKAPLVIKG ETHHWLTERG VNTSSYSVR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 21 R C 0.000 176.270 176.300 -0.050 0.000 0.893 21 R CA 0.000 56.078 56.100 -0.037 0.000 0.921 21 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 22 E N 0.390 120.562 120.200 -0.047 0.000 2.343 22 E HA 0.109 4.459 4.350 -0.001 0.000 0.269 22 E C 0.438 176.995 176.600 -0.073 0.000 1.047 22 E CA 0.148 56.515 56.400 -0.055 0.000 0.874 22 E CB 1.133 30.805 29.700 -0.046 0.000 1.033 22 E HN 0.652 nan 8.360 nan 0.000 0.409 23 T N -0.632 113.876 114.554 -0.076 0.000 3.088 23 T HA 0.136 4.486 4.350 -0.001 0.000 0.259 23 T C 1.454 176.099 174.700 -0.093 0.000 1.122 23 T CA 0.298 62.346 62.100 -0.087 0.000 1.095 23 T CB 0.044 68.863 68.868 -0.082 0.000 0.930 23 T HN 0.783 nan 8.240 nan 0.000 0.508 24 G N 1.334 110.084 108.800 -0.083 0.000 2.199 24 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.254 24 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.254 24 G C 0.798 175.646 174.900 -0.086 0.000 0.982 24 G CA 0.326 45.376 45.100 -0.084 0.000 0.632 24 G HN 0.540 nan 8.290 nan 0.000 0.529 25 L N 0.510 121.680 121.223 -0.087 0.000 2.265 25 L HA 0.011 4.351 4.340 -0.001 0.000 0.215 25 L C 2.166 178.980 176.870 -0.093 0.000 1.117 25 L CA 1.409 56.191 54.840 -0.097 0.000 0.782 25 L CB -0.309 41.700 42.059 -0.084 0.000 0.914 25 L HN 0.098 nan 8.230 nan 0.000 0.441 26 D N -0.161 120.197 120.400 -0.071 0.000 2.310 26 D HA -0.130 4.510 4.640 -0.001 0.000 0.212 26 D C 1.295 177.559 176.300 -0.060 0.000 0.965 26 D CA 0.839 54.804 54.000 -0.059 0.000 0.879 26 D CB -0.070 40.704 40.800 -0.044 0.000 0.921 26 D HN 0.274 nan 8.370 nan 0.000 0.510 27 D N -0.133 120.228 120.400 -0.065 0.000 2.349 27 D HA 0.032 4.672 4.640 -0.001 0.000 0.224 27 D C 0.095 176.344 176.300 -0.085 0.000 1.029 27 D CA 0.088 54.056 54.000 -0.054 0.000 0.879 27 D CB 0.474 41.255 40.800 -0.033 0.000 0.906 27 D HN 0.171 nan 8.370 nan 0.000 0.528 28 I N 0.239 120.731 120.570 -0.129 0.000 2.378 28 I HA 0.176 4.346 4.170 -0.001 0.000 0.291 28 I C -0.091 175.904 176.117 -0.204 0.000 0.992 28 I CA -0.281 60.897 61.300 -0.203 0.000 1.154 28 I CB 2.090 39.913 38.000 -0.295 0.000 1.315 28 I HN -0.375 nan 8.210 nan 0.000 0.448 29 T N 6.587 121.033 114.554 -0.179 0.000 2.847 29 T HA 0.492 4.842 4.350 -0.001 0.000 0.291 29 T C -0.259 174.400 174.700 -0.069 0.000 0.998 29 T CA -0.401 61.641 62.100 -0.098 0.000 0.967 29 T CB 0.318 69.175 68.868 -0.018 0.000 0.954 29 T HN 0.046 nan 8.240 nan 0.000 0.441 30 F N 1.660 121.631 119.950 0.035 0.000 2.506 30 F HA 0.251 4.778 4.527 -0.000 0.000 0.351 30 F C 0.941 176.780 175.800 0.065 0.000 1.136 30 F CA -0.552 57.478 58.000 0.051 0.000 1.298 30 F CB 0.613 39.646 39.000 0.054 0.000 1.145 30 F HN 0.172 nan 8.300 nan 0.000 0.593 31 V N 2.916 123.004 119.914 0.289 0.000 2.455 31 V HA -0.014 4.106 4.120 -0.001 0.000 0.273 31 V C 0.077 176.286 176.094 0.193 0.000 1.045 31 V CA -0.453 61.962 62.300 0.192 0.000 0.976 31 V CB 0.252 32.158 31.823 0.139 0.000 0.993 31 V HN 0.579 nan 8.190 nan 0.000 0.475 32 H N 4.836 123.957 119.070 0.085 0.000 2.964 32 H HA 0.222 4.778 4.556 0.000 0.000 0.328 32 H C -0.511 174.837 175.328 0.033 0.000 1.030 32 H CA 0.206 56.285 56.048 0.052 0.000 1.445 32 H CB 0.767 30.553 29.762 0.041 0.000 1.449 32 H HN 0.365 nan 8.280 nan 0.000 0.581 33 V N 5.691 125.289 119.914 -0.526 0.000 2.347 33 V HA 0.083 4.202 4.120 -0.001 0.000 0.280 33 V C 0.921 176.618 176.094 -0.662 0.000 1.021 33 V CA -0.104 61.943 62.300 -0.423 0.000 0.847 33 V CB 1.316 33.015 31.823 -0.206 0.000 0.990 33 V HN 0.969 nan 8.190 nan 0.000 0.444 34 S N 4.554 119.979 115.700 -0.458 0.000 2.414 34 S HA 0.158 4.628 4.470 -0.001 0.000 0.227 34 S C 0.748 175.277 174.600 -0.117 0.000 1.022 34 S CA 0.894 58.942 58.200 -0.253 0.000 0.958 34 S CB -0.057 63.094 63.200 -0.083 0.000 0.797 34 S HN 0.602 nan 8.310 nan 0.000 0.493 35 L N 2.133 123.293 121.223 -0.106 0.000 2.637 35 L HA 0.294 4.634 4.340 -0.001 0.000 0.241 35 L C -1.650 175.183 176.870 -0.062 0.000 1.398 35 L CA -1.060 53.744 54.840 -0.060 0.000 0.895 35 L CB 1.081 43.116 42.059 -0.040 0.000 1.183 35 L HN 0.002 nan 8.230 nan 0.000 0.497 36 P HA -0.186 nan 4.420 nan 0.000 0.219 36 P C 0.361 177.638 177.300 -0.039 0.000 1.146 36 P CA 0.919 63.983 63.100 -0.060 0.000 0.808 36 P CB 0.254 31.917 31.700 -0.060 0.000 0.779 37 D N -1.222 119.160 120.400 -0.030 0.000 2.708 37 D HA -0.164 4.475 4.640 -0.001 0.000 0.236 37 D C -0.710 175.579 176.300 -0.019 0.000 1.146 37 D CA 0.551 54.539 54.000 -0.021 0.000 0.662 37 D CB -1.491 39.298 40.800 -0.019 0.000 1.059 37 D HN 0.241 nan 8.370 nan 0.000 0.428 38 L N -0.411 120.800 121.223 -0.019 0.000 2.445 38 L HA 0.743 5.082 4.340 -0.001 0.000 0.262 38 L C -0.574 176.288 176.870 -0.013 0.000 0.974 38 L CA -0.619 54.211 54.840 -0.017 0.000 0.822 38 L CB 1.767 43.813 42.059 -0.022 0.000 1.339 38 L HN 0.112 nan 8.230 nan 0.000 0.409 39 A N 2.513 125.327 122.820 -0.010 0.000 2.312 39 A HA 0.384 4.704 4.320 -0.001 0.000 0.326 39 A C 0.415 177.995 177.584 -0.006 0.000 1.172 39 A CA -0.507 51.526 52.037 -0.007 0.000 0.821 39 A CB 1.324 20.321 19.000 -0.004 0.000 1.166 39 A HN 0.849 nan 8.150 nan 0.000 0.493 40 L N 1.311 122.531 121.223 -0.005 0.000 2.137 40 L HA -0.188 4.152 4.340 -0.001 0.000 0.213 40 L C 2.072 178.941 176.870 -0.002 0.000 1.085 40 L CA 2.545 57.382 54.840 -0.004 0.000 0.760 40 L CB -0.227 41.831 42.059 -0.001 0.000 0.893 40 L HN 0.801 nan 8.230 nan 0.000 0.434 41 E N -0.789 119.411 120.200 -0.001 0.000 2.427 41 E HA -0.186 4.164 4.350 -0.001 0.000 0.196 41 E C 1.709 178.309 176.600 0.000 0.000 1.028 41 E CA 0.721 57.121 56.400 0.000 0.000 0.864 41 E CB -0.418 29.282 29.700 0.000 0.000 0.813 41 E HN 0.727 nan 8.360 nan 0.000 0.514 42 Q N 0.729 120.528 119.800 -0.001 0.000 2.392 42 Q HA 0.135 4.474 4.340 -0.001 0.000 0.203 42 Q C 0.293 176.293 176.000 -0.000 0.000 0.917 42 Q CA 0.001 55.803 55.803 -0.001 0.000 0.939 42 Q CB 0.761 29.497 28.738 -0.003 0.000 1.063 42 Q HN 0.011 nan 8.270 nan 0.000 0.516 43 V N 2.675 122.589 119.914 -0.001 0.000 2.521 43 V HA 0.009 4.129 4.120 -0.001 0.000 0.286 43 V C -0.216 175.882 176.094 0.006 0.000 1.034 43 V CA -0.071 62.229 62.300 0.000 0.000 1.045 43 V CB 0.776 32.597 31.823 -0.002 0.000 0.974 43 V HN 0.115 nan 8.190 nan 0.000 0.480 44 D N 4.566 124.972 120.400 0.009 0.000 2.381 44 D HA 0.352 4.992 4.640 -0.001 0.000 0.235 44 D C 0.573 176.885 176.300 0.021 0.000 1.068 44 D CA -0.587 53.422 54.000 0.015 0.000 0.832 44 D CB 1.220 42.028 40.800 0.014 0.000 1.101 44 D HN 0.507 nan 8.370 nan 0.000 0.515 45 I N 1.096 121.682 120.570 0.027 0.000 3.891 45 I HA 0.245 4.415 4.170 -0.001 0.000 0.331 45 I C 0.301 176.446 176.117 0.046 0.000 1.406 45 I CA -0.637 60.685 61.300 0.037 0.000 1.139 45 I CB -0.168 37.856 38.000 0.040 0.000 1.056 45 I HN 0.169 nan 8.210 nan 0.000 0.399 46 S N 0.332 116.056 115.700 0.040 0.000 2.579 46 S HA 0.501 4.970 4.470 -0.001 0.000 0.275 46 S C 0.176 174.807 174.600 0.052 0.000 1.345 46 S CA -0.139 58.087 58.200 0.044 0.000 1.031 46 S CB 1.768 64.989 63.200 0.035 0.000 0.892 46 S HN 0.442 nan 8.310 nan 0.000 0.529 47 T N 0.519 115.110 114.554 0.061 0.000 2.647 47 T HA 0.566 4.916 4.350 -0.001 0.000 0.295 47 T C -1.931 172.807 174.700 0.065 0.000 1.126 47 T CA -0.899 61.241 62.100 0.066 0.000 1.040 47 T CB 1.175 70.095 68.868 0.086 0.000 1.472 47 T HN 0.775 nan 8.240 nan 0.000 0.500 48 K N 1.099 121.537 120.400 0.064 0.000 2.464 48 K HA 0.610 4.929 4.320 -0.001 0.000 0.253 48 K C -1.283 175.348 176.600 0.052 0.000 0.933 48 K CA -0.630 55.689 56.287 0.053 0.000 0.801 48 K CB 2.098 34.619 32.500 0.036 0.000 1.271 48 K HN 0.436 nan 8.250 nan 0.000 0.430 49 I N 2.941 123.534 120.570 0.039 0.000 2.428 49 I HA 0.227 4.396 4.170 -0.001 0.000 0.279 49 I C 0.818 176.922 176.117 -0.021 0.000 1.040 49 I CA -0.050 61.255 61.300 0.008 0.000 1.171 49 I CB 0.960 38.946 38.000 -0.023 0.000 1.312 49 I HN 1.014 nan 8.210 nan 0.000 0.470 50 G N 5.052 113.844 108.800 -0.012 0.000 2.565 50 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.295 50 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.295 50 G C 0.693 175.585 174.900 -0.013 0.000 1.165 50 G CA 0.758 45.846 45.100 -0.021 0.000 0.977 50 G HN 0.644 nan 8.290 nan 0.000 0.546 51 E N 0.033 120.224 120.200 -0.016 0.000 2.474 51 E HA 0.333 4.682 4.350 -0.001 0.000 0.194 51 E C 1.105 177.708 176.600 0.004 0.000 1.041 51 E CA -0.302 56.095 56.400 -0.006 0.000 0.874 51 E CB -0.056 29.639 29.700 -0.008 0.000 0.914 51 E HN 0.449 nan 8.360 nan 0.000 0.498 52 L N 1.242 122.469 121.223 0.005 0.000 2.395 52 L HA 0.218 4.558 4.340 -0.001 0.000 0.269 52 L C -0.130 176.764 176.870 0.040 0.000 1.133 52 L CA -0.351 54.506 54.840 0.027 0.000 0.812 52 L CB 1.620 43.703 42.059 0.041 0.000 1.125 52 L HN -0.040 nan 8.230 nan 0.000 0.452 53 S N 1.190 116.918 115.700 0.047 0.000 2.454 53 S HA 0.463 4.933 4.470 -0.001 0.000 0.306 53 S C -0.519 174.117 174.600 0.060 0.000 1.100 53 S CA -0.510 57.718 58.200 0.047 0.000 1.087 53 S CB 1.782 65.002 63.200 0.034 0.000 1.019 53 S HN 0.587 nan 8.310 nan 0.000 0.480 54 S N 1.209 116.950 115.700 0.068 0.000 2.521 54 S HA 0.403 4.873 4.470 -0.001 0.000 0.295 54 S C 0.968 175.604 174.600 0.060 0.000 1.098 54 S CA -0.604 57.640 58.200 0.073 0.000 0.999 54 S CB 1.186 64.452 63.200 0.111 0.000 1.034 54 S HN 0.718 nan 8.310 nan 0.000 0.483 55 S N 2.534 118.262 115.700 0.047 0.000 2.522 55 S HA 0.142 4.611 4.470 -0.001 0.000 0.227 55 S C 0.722 175.350 174.600 0.047 0.000 0.986 55 S CA 0.255 58.478 58.200 0.038 0.000 0.929 55 S CB -0.138 63.076 63.200 0.023 0.000 0.769 55 S HN 0.623 nan 8.310 nan 0.000 0.529 56 S N 1.608 117.346 115.700 0.064 0.000 2.542 56 S HA 0.601 5.071 4.470 -0.001 0.000 0.293 56 S C -2.668 172.003 174.600 0.118 0.000 1.089 56 S CA -1.574 56.674 58.200 0.079 0.000 0.961 56 S CB 2.079 65.322 63.200 0.071 0.000 1.062 56 S HN 0.084 nan 8.310 nan 0.000 0.483 57 P HA 0.379 nan 4.420 nan 0.000 0.268 57 P C -0.487 176.915 177.300 0.171 0.000 1.329 57 P CA 0.088 63.275 63.100 0.144 0.000 0.899 57 P CB -0.068 31.698 31.700 0.109 0.000 1.378 58 I N 0.845 121.518 120.570 0.172 0.000 2.498 58 I HA 0.399 4.569 4.170 -0.001 0.000 0.290 58 I C -0.307 175.942 176.117 0.221 0.000 1.032 58 I CA -1.353 60.041 61.300 0.156 0.000 1.073 58 I CB 1.825 39.915 38.000 0.151 0.000 1.251 58 I HN -0.198 nan 8.210 nan 0.000 0.426 59 F N 5.127 125.166 119.950 0.150 0.000 2.611 59 F HA 0.769 5.296 4.527 0.000 0.000 0.324 59 F C -0.987 174.917 175.800 0.173 0.000 1.061 59 F CA -1.241 56.812 58.000 0.088 0.000 0.954 59 F CB 0.870 39.886 39.000 0.028 0.000 1.301 59 F HN 0.102 nan 8.300 nan 0.000 0.482 60 I N 1.881 122.619 120.570 0.280 0.000 2.365 60 I HA 0.238 4.408 4.170 -0.001 0.000 0.291 60 I C -0.719 175.585 176.117 0.311 0.000 1.004 60 I CA -0.323 61.128 61.300 0.253 0.000 1.311 60 I CB 1.081 39.137 38.000 0.094 0.000 1.401 60 I HN 0.631 nan 8.210 nan 0.000 0.491 61 N N 5.115 123.952 118.700 0.229 0.000 2.527 61 N HA 0.465 5.204 4.740 -0.001 0.000 0.236 61 N C -0.327 175.288 175.510 0.175 0.000 0.999 61 N CA -0.321 52.880 53.050 0.251 0.000 0.935 61 N CB 1.165 39.759 38.487 0.180 0.000 1.132 61 N HN 0.743 nan 8.380 nan 0.000 0.511 62 A N 2.895 125.808 122.820 0.156 0.000 2.366 62 A HA 0.399 4.718 4.320 -0.001 0.000 0.249 62 A C 0.269 177.914 177.584 0.101 0.000 1.084 62 A CA -0.097 51.999 52.037 0.100 0.000 0.794 62 A CB 0.419 19.454 19.000 0.058 0.000 1.034 62 A HN 0.587 nan 8.150 nan 0.000 0.491 63 M N 0.359 120.001 119.600 0.070 0.000 2.444 63 M HA 0.216 4.695 4.480 -0.001 0.000 0.319 63 M C 1.193 177.533 176.300 0.067 0.000 1.183 63 M CA -0.440 54.901 55.300 0.067 0.000 1.032 63 M CB 1.421 34.051 32.600 0.049 0.000 1.569 63 M HN 0.830 nan 8.290 nan 0.000 0.468 64 T N 0.661 115.259 114.554 0.073 0.000 2.788 64 T HA 0.054 4.404 4.350 -0.001 0.000 0.268 64 T C 0.982 175.726 174.700 0.074 0.000 1.044 64 T CA 1.134 63.292 62.100 0.096 0.000 1.139 64 T CB -0.359 68.553 68.868 0.074 0.000 0.867 64 T HN 0.998 nan 8.240 nan 0.000 0.454 65 G N 0.224 109.053 108.800 0.048 0.000 2.750 65 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.228 65 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.228 65 G C 0.657 175.580 174.900 0.039 0.000 1.367 65 G CA -0.306 44.815 45.100 0.036 0.000 0.871 65 G HN 0.634 nan 8.290 nan 0.000 0.560 66 G N -0.257 108.562 108.800 0.033 0.000 3.141 66 G HA2 0.623 4.583 3.960 -0.001 0.000 0.218 66 G HA3 0.623 4.583 3.960 -0.001 0.000 0.218 66 G C 1.521 176.444 174.900 0.038 0.000 1.170 66 G CA 1.566 46.685 45.100 0.032 0.000 0.769 66 G HN 2.630 nan 8.290 nan 0.000 0.546 67 G N -0.734 108.095 108.800 0.049 0.000 2.642 67 G HA2 0.369 4.328 3.960 -0.001 0.000 0.231 67 G HA3 0.369 4.328 3.960 -0.001 0.000 0.231 67 G C 0.786 175.715 174.900 0.049 0.000 1.338 67 G CA 0.268 45.404 45.100 0.060 0.000 0.883 67 G HN 2.169 nan 8.290 nan 0.000 0.570 68 G N -1.631 107.197 108.800 0.048 0.000 2.750 68 G HA2 0.076 4.036 3.960 -0.001 0.000 0.228 68 G HA3 0.076 4.036 3.960 -0.001 0.000 0.228 68 G C 0.763 175.689 174.900 0.043 0.000 1.367 68 G CA 0.787 45.906 45.100 0.031 0.000 0.871 68 G HN 1.438 nan 8.290 nan 0.000 0.560 69 K N -0.631 119.779 120.400 0.016 0.000 2.283 69 K HA 0.023 4.343 4.320 -0.001 0.000 0.202 69 K C 2.584 179.239 176.600 0.093 0.000 1.048 69 K CA 1.547 57.848 56.287 0.024 0.000 0.948 69 K CB -0.407 32.068 32.500 -0.042 0.000 0.742 69 K HN 0.471 nan 8.250 nan 0.000 0.458 70 L N 0.849 122.106 121.223 0.057 0.000 2.027 70 L HA -0.103 4.236 4.340 -0.001 0.000 0.206 70 L C 1.900 178.800 176.870 0.049 0.000 1.074 70 L CA 1.925 56.795 54.840 0.049 0.000 0.745 70 L CB -0.965 41.111 42.059 0.028 0.000 0.898 70 L HN 0.033 nan 8.230 nan 0.000 0.433 71 T N -1.336 113.245 114.554 0.045 0.000 2.788 71 T HA -0.236 4.113 4.350 -0.001 0.000 0.268 71 T C 1.633 176.328 174.700 -0.008 0.000 1.044 71 T CA 1.728 63.834 62.100 0.009 0.000 1.139 71 T CB -0.498 68.376 68.868 0.010 0.000 0.867 71 T HN 0.527 nan 8.240 nan 0.000 0.454 72 Y N 2.167 122.419 120.300 -0.079 0.000 2.128 72 Y HA -0.174 4.376 4.550 -0.001 0.000 0.284 72 Y C 2.415 178.267 175.900 -0.079 0.000 1.154 72 Y CA 1.511 59.557 58.100 -0.090 0.000 1.149 72 Y CB -0.061 38.367 38.460 -0.053 0.000 0.976 72 Y HN 0.101 nan 8.280 nan 0.000 0.505 73 E N 0.286 120.554 120.200 0.114 0.000 2.152 73 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 73 E C 2.372 178.928 176.600 -0.074 0.000 0.983 73 E CA 1.261 57.669 56.400 0.012 0.000 0.818 73 E CB -0.242 29.512 29.700 0.089 0.000 0.758 73 E HN 0.617 nan 8.360 nan 0.000 0.467 74 I N 1.733 122.268 120.570 -0.057 0.000 2.179 74 I HA -0.280 3.890 4.170 -0.001 0.000 0.242 74 I C 1.961 178.008 176.117 -0.117 0.000 1.088 74 I CA 0.936 62.197 61.300 -0.066 0.000 1.357 74 I CB -0.282 37.693 38.000 -0.043 0.000 1.051 74 I HN 0.029 nan 8.210 nan 0.000 0.409 75 N N 0.975 119.570 118.700 -0.176 0.000 2.120 75 N HA -0.222 4.518 4.740 -0.001 0.000 0.188 75 N C 1.737 177.100 175.510 -0.245 0.000 1.024 75 N CA 1.216 54.127 53.050 -0.230 0.000 0.852 75 N CB -0.334 37.947 38.487 -0.345 0.000 1.003 75 N HN 0.331 nan 8.380 nan 0.000 0.424 76 K N 0.509 120.718 120.400 -0.318 0.000 2.057 76 K HA 0.004 4.323 4.320 -0.001 0.000 0.207 76 K C 1.904 178.401 176.600 -0.172 0.000 1.049 76 K CA 1.291 57.402 56.287 -0.292 0.000 0.931 76 K CB -0.011 32.263 32.500 -0.377 0.000 0.714 76 K HN -0.019 nan 8.250 nan 0.000 0.440 77 S N 1.147 116.766 115.700 -0.136 0.000 2.368 77 S HA -0.051 4.419 4.470 -0.001 0.000 0.224 77 S C 1.837 176.377 174.600 -0.099 0.000 1.029 77 S CA 1.017 59.159 58.200 -0.097 0.000 0.988 77 S CB -0.179 62.978 63.200 -0.071 0.000 0.838 77 S HN 0.258 nan 8.310 nan 0.000 0.462 78 L N 1.066 122.228 121.223 -0.103 0.000 2.046 78 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 78 L C 2.783 179.588 176.870 -0.109 0.000 1.077 78 L CA 1.265 56.046 54.840 -0.098 0.000 0.747 78 L CB -0.685 41.327 42.059 -0.079 0.000 0.896 78 L HN 0.325 nan 8.230 nan 0.000 0.432 79 A N -0.042 122.709 122.820 -0.116 0.000 1.902 79 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 79 A C 2.393 179.918 177.584 -0.099 0.000 1.181 79 A CA 1.297 53.269 52.037 -0.110 0.000 0.623 79 A CB -0.422 18.506 19.000 -0.120 0.000 0.818 79 A HN 0.304 nan 8.150 nan 0.000 0.443 80 R N -0.525 119.917 120.500 -0.097 0.000 2.081 80 R HA -0.093 4.247 4.340 -0.001 0.000 0.235 80 R C 2.495 178.745 176.300 -0.084 0.000 1.131 80 R CA 1.307 57.358 56.100 -0.082 0.000 0.960 80 R CB -0.606 29.650 30.300 -0.074 0.000 0.856 80 R HN 0.515 nan 8.270 nan 0.000 0.436 81 A N 1.491 124.252 122.820 -0.098 0.000 1.898 81 A HA -0.071 4.249 4.320 -0.001 0.000 0.216 81 A C 2.436 179.945 177.584 -0.124 0.000 1.181 81 A CA 1.622 53.591 52.037 -0.112 0.000 0.620 81 A CB -0.573 18.345 19.000 -0.136 0.000 0.819 81 A HN 0.378 nan 8.150 nan 0.000 0.442 82 A N -0.678 122.065 122.820 -0.129 0.000 1.908 82 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 82 A C 2.500 180.026 177.584 -0.095 0.000 1.181 82 A CA 2.299 54.262 52.037 -0.124 0.000 0.627 82 A CB -1.004 17.925 19.000 -0.119 0.000 0.818 82 A HN 0.599 nan 8.150 nan 0.000 0.445 83 S N -0.833 114.818 115.700 -0.083 0.000 2.368 83 S HA -0.223 4.247 4.470 -0.001 0.000 0.225 83 S C 2.138 176.705 174.600 -0.056 0.000 1.030 83 S CA 1.753 59.914 58.200 -0.064 0.000 0.999 83 S CB -0.347 62.818 63.200 -0.058 0.000 0.844 83 S HN 0.695 nan 8.310 nan 0.000 0.459 84 Q N 0.018 119.781 119.800 -0.061 0.000 2.137 84 Q HA 0.159 4.498 4.340 -0.001 0.000 0.198 84 Q C 2.367 178.336 176.000 -0.053 0.000 0.960 84 Q CA 1.230 57.002 55.803 -0.052 0.000 0.847 84 Q CB -0.256 28.450 28.738 -0.053 0.000 0.915 84 Q HN 0.666 nan 8.270 nan 0.000 0.448 85 A N 0.168 122.946 122.820 -0.070 0.000 2.123 85 A HA 0.243 4.562 4.320 -0.001 0.000 0.214 85 A C 1.534 179.087 177.584 -0.052 0.000 1.152 85 A CA 0.836 52.832 52.037 -0.068 0.000 0.728 85 A CB -0.318 18.619 19.000 -0.105 0.000 0.814 85 A HN 0.449 nan 8.150 nan 0.000 0.464 86 G N -0.265 108.504 108.800 -0.051 0.000 2.160 86 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.244 86 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.244 86 G C 0.164 175.045 174.900 -0.031 0.000 1.022 86 G CA 0.417 45.496 45.100 -0.035 0.000 0.741 86 G HN 1.412 nan 8.290 nan 0.000 0.508 87 I N -2.358 118.181 120.570 -0.051 0.000 2.648 87 I HA 0.832 5.001 4.170 -0.001 0.000 0.304 87 I C -2.183 173.896 176.117 -0.064 0.000 1.009 87 I CA -3.254 58.026 61.300 -0.033 0.000 1.114 87 I CB 2.149 40.129 38.000 -0.034 0.000 1.293 87 I HN -0.107 nan 8.210 nan 0.000 0.449 88 P HA 0.236 nan 4.420 nan 0.000 0.274 88 P C -1.106 176.058 177.300 -0.226 0.000 1.231 88 P CA -0.270 62.682 63.100 -0.247 0.000 0.790 88 P CB 1.318 32.761 31.700 -0.427 0.000 0.951 89 L N 1.764 122.770 121.223 -0.363 0.000 2.349 89 L HA 0.695 5.034 4.340 -0.001 0.000 0.278 89 L C -0.936 175.775 176.870 -0.264 0.000 0.996 89 L CA -0.846 53.876 54.840 -0.197 0.000 0.825 89 L CB 1.330 43.312 42.059 -0.129 0.000 1.243 89 L HN 0.430 nan 8.230 nan 0.000 0.412 90 A N 5.456 128.255 122.820 -0.035 0.000 2.258 90 A HA 0.662 4.981 4.320 -0.001 0.000 0.316 90 A C -0.158 177.520 177.584 0.157 0.000 1.279 90 A CA -0.304 51.794 52.037 0.103 0.000 0.876 90 A CB 0.637 19.834 19.000 0.330 0.000 1.170 90 A HN 1.032 nan 8.150 nan 0.000 0.520 91 V N 1.641 121.649 119.914 0.155 0.000 3.264 91 V HA 0.750 4.870 4.120 -0.001 0.000 0.304 91 V C 0.965 177.187 176.094 0.213 0.000 1.086 91 V CA -0.057 62.352 62.300 0.183 0.000 1.090 91 V CB 0.206 32.202 31.823 0.288 0.000 1.112 91 V HN 1.070 nan 8.190 nan 0.000 0.472 92 G N 0.602 109.544 108.800 0.236 0.000 2.611 92 G HA2 0.339 4.299 3.960 -0.001 0.000 0.273 92 G HA3 0.339 4.299 3.960 -0.001 0.000 0.273 92 G C 0.200 175.195 174.900 0.158 0.000 1.305 92 G CA 0.090 45.300 45.100 0.183 0.000 1.010 92 G HN 1.293 nan 8.290 nan 0.000 0.509 93 S N -1.284 114.431 115.700 0.025 0.000 2.563 93 S HA 0.003 4.472 4.470 -0.001 0.000 0.294 93 S C 1.069 175.571 174.600 -0.163 0.000 1.279 93 S CA 0.178 58.328 58.200 -0.084 0.000 1.069 93 S CB 0.434 63.572 63.200 -0.103 0.000 0.828 93 S HN 0.543 nan 8.310 nan 0.000 0.497 94 Q N 4.120 123.751 119.800 -0.282 0.000 2.247 94 Q HA 0.170 4.510 4.340 -0.001 0.000 0.204 94 Q C 1.648 177.473 176.000 -0.292 0.000 0.872 94 Q CA -0.140 55.355 55.803 -0.513 0.000 0.951 94 Q CB 0.119 28.568 28.738 -0.482 0.000 1.099 94 Q HN 0.761 nan 8.270 nan 0.000 0.501 95 M N 0.276 119.770 119.600 -0.177 0.000 2.082 95 M HA -0.192 4.287 4.480 -0.001 0.000 0.258 95 M C 2.290 178.535 176.300 -0.092 0.000 1.069 95 M CA 1.986 57.219 55.300 -0.112 0.000 1.102 95 M CB -0.960 31.593 32.600 -0.079 0.000 1.336 95 M HN 0.238 nan 8.290 nan 0.000 0.404 96 S N 0.423 116.074 115.700 -0.081 0.000 2.414 96 S HA 0.080 4.549 4.470 -0.001 0.000 0.227 96 S C 2.092 176.664 174.600 -0.047 0.000 1.022 96 S CA 0.793 58.968 58.200 -0.043 0.000 0.958 96 S CB -0.597 62.599 63.200 -0.007 0.000 0.797 96 S HN 0.448 nan 8.310 nan 0.000 0.493 97 A N 1.382 124.140 122.820 -0.104 0.000 2.067 97 A HA 0.168 4.488 4.320 -0.001 0.000 0.219 97 A C 2.042 179.580 177.584 -0.077 0.000 1.158 97 A CA 0.891 52.874 52.037 -0.089 0.000 0.661 97 A CB -0.698 18.143 19.000 -0.266 0.000 0.801 97 A HN 0.441 nan 8.150 nan 0.000 0.452 98 L N -0.583 120.582 121.223 -0.096 0.000 2.191 98 L HA -0.079 4.260 4.340 -0.001 0.000 0.212 98 L C 1.811 178.661 176.870 -0.033 0.000 1.103 98 L CA 1.784 56.585 54.840 -0.065 0.000 0.769 98 L CB -0.197 41.821 42.059 -0.068 0.000 0.908 98 L HN 0.347 nan 8.230 nan 0.000 0.438 99 K N -1.757 118.628 120.400 -0.025 0.000 2.447 99 K HA 0.166 4.486 4.320 -0.001 0.000 0.205 99 K C -0.174 176.425 176.600 -0.001 0.000 1.059 99 K CA -0.059 56.221 56.287 -0.011 0.000 1.065 99 K CB 1.092 33.585 32.500 -0.011 0.000 0.885 99 K HN -0.004 nan 8.250 nan 0.000 0.545 100 D N 1.474 121.876 120.400 0.004 0.000 2.446 100 D HA 0.186 4.826 4.640 -0.001 0.000 0.251 100 D C -2.219 174.099 176.300 0.031 0.000 1.137 100 D CA -2.202 51.809 54.000 0.018 0.000 0.890 100 D CB 1.956 42.773 40.800 0.027 0.000 1.071 100 D HN -0.213 nan 8.370 nan 0.000 0.528 101 P HA -0.155 nan 4.420 nan 0.000 0.217 101 P C 1.385 178.712 177.300 0.045 0.000 1.148 101 P CA 0.892 64.011 63.100 0.031 0.000 0.828 101 P CB 0.470 32.182 31.700 0.020 0.000 0.783 102 S N -0.930 114.794 115.700 0.040 0.000 2.357 102 S HA -0.164 4.306 4.470 -0.001 0.000 0.221 102 S C 2.022 176.671 174.600 0.082 0.000 1.031 102 S CA 1.054 59.279 58.200 0.041 0.000 0.982 102 S CB -0.696 62.516 63.200 0.020 0.000 0.853 102 S HN 0.130 nan 8.310 nan 0.000 0.458 103 E N 0.774 121.035 120.200 0.101 0.000 2.204 103 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 103 E C 2.291 179.049 176.600 0.263 0.000 0.989 103 E CA 0.620 57.123 56.400 0.173 0.000 0.824 103 E CB -0.146 29.649 29.700 0.158 0.000 0.756 103 E HN 0.492 nan 8.360 nan 0.000 0.477 104 R N 0.569 121.176 120.500 0.179 0.000 2.105 104 R HA -0.160 4.180 4.340 -0.001 0.000 0.239 104 R C 2.268 178.705 176.300 0.229 0.000 1.135 104 R CA 1.221 57.434 56.100 0.188 0.000 0.967 104 R CB -0.292 30.064 30.300 0.092 0.000 0.861 104 R HN 0.249 nan 8.270 nan 0.000 0.442 105 L N 0.452 121.788 121.223 0.188 0.000 2.191 105 L HA -0.122 4.218 4.340 -0.001 0.000 0.212 105 L C 2.139 179.175 176.870 0.276 0.000 1.103 105 L CA 1.188 56.154 54.840 0.210 0.000 0.769 105 L CB -0.199 41.962 42.059 0.170 0.000 0.908 105 L HN 0.203 nan 8.230 nan 0.000 0.438 106 S N -1.643 114.209 115.700 0.254 0.000 2.555 106 S HA -0.060 4.409 4.470 -0.001 0.000 0.230 106 S C 1.324 175.722 174.600 -0.337 0.000 0.978 106 S CA 0.681 58.902 58.200 0.034 0.000 0.934 106 S CB -0.074 63.119 63.200 -0.012 0.000 0.766 106 S HN 0.398 nan 8.310 nan 0.000 0.533 107 Y N 0.999 121.315 120.300 0.026 0.000 2.539 107 Y HA 0.240 4.790 4.550 -0.001 0.000 0.284 107 Y C 2.184 178.079 175.900 -0.008 0.000 1.134 107 Y CA -0.138 57.961 58.100 -0.001 0.000 1.251 107 Y CB -0.216 38.251 38.460 0.012 0.000 1.260 107 Y HN 0.157 nan 8.280 nan 0.000 0.528 108 E N 0.353 120.645 120.200 0.152 0.000 2.160 108 E HA -0.230 4.119 4.350 -0.001 0.000 0.195 108 E C 1.870 178.485 176.600 0.025 0.000 0.991 108 E CA 1.462 57.913 56.400 0.086 0.000 0.810 108 E CB -0.263 29.493 29.700 0.093 0.000 0.742 108 E HN 0.345 nan 8.360 nan 0.000 0.466 109 I N 0.578 121.134 120.570 -0.024 0.000 2.335 109 I HA -0.236 3.933 4.170 -0.001 0.000 0.251 109 I C 2.017 178.056 176.117 -0.129 0.000 1.129 109 I CA 1.004 62.235 61.300 -0.114 0.000 1.402 109 I CB -0.027 37.753 38.000 -0.365 0.000 1.069 109 I HN -0.106 nan 8.210 nan 0.000 0.424 110 V N 0.841 120.680 119.914 -0.124 0.000 2.287 110 V HA -0.290 3.830 4.120 -0.001 0.000 0.248 110 V C 2.699 178.757 176.094 -0.060 0.000 1.053 110 V CA 2.217 64.454 62.300 -0.104 0.000 1.027 110 V CB -0.936 30.837 31.823 -0.084 0.000 0.646 110 V HN 0.423 nan 8.190 nan 0.000 0.447 111 R N 0.889 121.373 120.500 -0.027 0.000 2.090 111 R HA -0.101 4.239 4.340 -0.001 0.000 0.228 111 R C 2.218 178.507 176.300 -0.018 0.000 1.110 111 R CA 1.750 57.842 56.100 -0.014 0.000 0.973 111 R CB -0.608 29.697 30.300 0.009 0.000 0.869 111 R HN 0.524 nan 8.270 nan 0.000 0.440 112 K N -0.172 120.218 120.400 -0.017 0.000 2.097 112 K HA -0.161 4.159 4.320 -0.001 0.000 0.206 112 K C 1.451 178.036 176.600 -0.026 0.000 1.049 112 K CA 1.814 58.093 56.287 -0.013 0.000 0.933 112 K CB -0.018 32.480 32.500 -0.003 0.000 0.717 112 K HN 0.072 nan 8.250 nan 0.000 0.442 113 E N 0.332 120.504 120.200 -0.047 0.000 2.385 113 E HA 0.015 4.364 4.350 -0.001 0.000 0.194 113 E C -0.251 176.319 176.600 -0.050 0.000 1.013 113 E CA 0.409 56.777 56.400 -0.053 0.000 0.866 113 E CB 0.286 29.937 29.700 -0.082 0.000 0.832 113 E HN 0.313 nan 8.360 nan 0.000 0.500 114 N N -0.087 118.584 118.700 -0.048 0.000 2.791 114 N HA 0.135 4.875 4.740 -0.001 0.000 0.265 114 N C -2.164 173.326 175.510 -0.033 0.000 1.580 114 N CA -1.336 51.686 53.050 -0.046 0.000 0.809 114 N CB 0.948 39.398 38.487 -0.062 0.000 1.178 114 N HN -0.079 nan 8.380 nan 0.000 0.499 115 P HA -0.054 nan 4.420 nan 0.000 0.219 115 P C -0.033 177.261 177.300 -0.011 0.000 1.150 115 P CA 1.271 64.362 63.100 -0.014 0.000 0.814 115 P CB 0.277 31.970 31.700 -0.011 0.000 0.787 116 N N -0.994 117.697 118.700 -0.015 0.000 2.184 116 N HA 0.176 4.915 4.740 -0.001 0.000 0.206 116 N C 1.024 176.526 175.510 -0.015 0.000 1.151 116 N CA -0.147 52.896 53.050 -0.011 0.000 0.878 116 N CB 0.362 38.843 38.487 -0.010 0.000 1.014 116 N HN 0.080 nan 8.380 nan 0.000 0.512 117 G N 0.178 108.962 108.800 -0.027 0.000 2.502 117 G HA2 0.523 4.482 3.960 -0.001 0.000 0.305 117 G HA3 0.523 4.482 3.960 -0.001 0.000 0.305 117 G C -0.446 174.429 174.900 -0.043 0.000 1.190 117 G CA -0.627 44.450 45.100 -0.039 0.000 0.933 117 G HN 0.050 nan 8.290 nan 0.000 0.503 118 L N 0.455 121.640 121.223 -0.063 0.000 2.360 118 L HA 0.373 4.713 4.340 -0.001 0.000 0.276 118 L C -0.145 176.594 176.870 -0.219 0.000 1.121 118 L CA 0.120 54.917 54.840 -0.071 0.000 0.845 118 L CB 0.549 42.583 42.059 -0.042 0.000 1.143 118 L HN 0.222 nan 8.230 nan 0.000 0.452 119 I N 3.158 123.656 120.570 -0.119 0.000 2.533 119 I HA 0.376 4.546 4.170 -0.001 0.000 0.290 119 I C -0.955 175.217 176.117 0.091 0.000 1.056 119 I CA -0.550 60.658 61.300 -0.153 0.000 1.057 119 I CB 2.139 40.112 38.000 -0.044 0.000 1.240 119 I HN 0.250 nan 8.210 nan 0.000 0.423 120 F N 3.839 123.769 119.950 -0.033 0.000 2.436 120 F HA 0.680 5.206 4.527 -0.001 0.000 0.340 120 F C 0.747 176.552 175.800 0.008 0.000 1.113 120 F CA -1.341 56.635 58.000 -0.041 0.000 1.022 120 F CB 1.273 40.208 39.000 -0.107 0.000 1.128 120 F HN 0.415 nan 8.300 nan 0.000 0.466 121 A N 2.465 125.404 122.820 0.197 0.000 2.296 121 A HA 0.548 4.868 4.320 -0.001 0.000 0.264 121 A C -0.203 177.446 177.584 0.109 0.000 1.097 121 A CA -0.266 51.841 52.037 0.116 0.000 0.811 121 A CB 0.352 19.387 19.000 0.058 0.000 1.072 121 A HN 0.734 nan 8.150 nan 0.000 0.495 122 N N -0.332 118.398 118.700 0.050 0.000 2.503 122 N HA 0.541 5.281 4.740 -0.001 0.000 0.287 122 N C -1.716 173.752 175.510 -0.069 0.000 1.096 122 N CA -0.271 52.793 53.050 0.023 0.000 0.936 122 N CB 0.763 39.276 38.487 0.043 0.000 1.570 122 N HN 0.572 nan 8.380 nan 0.000 0.504 123 L N 0.817 122.003 121.223 -0.063 0.000 2.403 123 L HA 0.756 5.095 4.340 -0.001 0.000 0.253 123 L C 0.954 177.782 176.870 -0.070 0.000 1.045 123 L CA -1.247 53.542 54.840 -0.084 0.000 0.845 123 L CB 2.069 44.097 42.059 -0.053 0.000 1.447 123 L HN 0.571 nan 8.230 nan 0.000 0.411 124 G N -0.744 108.017 108.800 -0.065 0.000 2.528 124 G HA2 0.329 4.288 3.960 -0.001 0.000 0.289 124 G HA3 0.329 4.288 3.960 -0.001 0.000 0.289 124 G C 0.834 175.731 174.900 -0.006 0.000 1.192 124 G CA 0.226 45.310 45.100 -0.026 0.000 0.921 124 G HN 0.726 nan 8.290 nan 0.000 0.512 125 S N -0.531 115.170 115.700 0.002 0.000 2.507 125 S HA -0.127 4.343 4.470 -0.001 0.000 0.235 125 S C 1.688 176.278 174.600 -0.018 0.000 0.988 125 S CA 1.441 59.634 58.200 -0.011 0.000 0.944 125 S CB -0.084 63.100 63.200 -0.026 0.000 0.762 125 S HN 0.757 nan 8.310 nan 0.000 0.526 126 E N 2.419 122.608 120.200 -0.018 0.000 2.358 126 E HA 0.195 4.544 4.350 -0.001 0.000 0.195 126 E C 0.853 177.446 176.600 -0.011 0.000 1.010 126 E CA 0.551 56.944 56.400 -0.012 0.000 0.856 126 E CB -0.723 28.971 29.700 -0.009 0.000 0.795 126 E HN 0.569 nan 8.360 nan 0.000 0.504 127 A N 1.984 124.793 122.820 -0.017 0.000 2.547 127 A HA 0.209 4.528 4.320 -0.001 0.000 0.233 127 A C 0.714 178.290 177.584 -0.014 0.000 1.067 127 A CA 0.548 52.573 52.037 -0.019 0.000 0.763 127 A CB -0.095 18.890 19.000 -0.026 0.000 1.007 127 A HN 0.429 nan 8.150 nan 0.000 0.506 128 T N -1.392 113.154 114.554 -0.014 0.000 2.912 128 T HA 0.577 4.926 4.350 -0.001 0.000 0.280 128 T C 1.280 175.973 174.700 -0.012 0.000 0.989 128 T CA -0.098 61.996 62.100 -0.010 0.000 0.995 128 T CB 1.310 70.173 68.868 -0.008 0.000 1.077 128 T HN 1.284 nan 8.240 nan 0.000 0.531 129 A N 0.568 123.383 122.820 -0.009 0.000 1.972 129 A HA 0.183 4.503 4.320 -0.001 0.000 0.219 129 A C 2.555 180.133 177.584 -0.010 0.000 1.169 129 A CA 1.743 53.775 52.037 -0.009 0.000 0.635 129 A CB -1.505 17.491 19.000 -0.007 0.000 0.810 129 A HN 1.202 nan 8.150 nan 0.000 0.446 130 A N -0.909 121.905 122.820 -0.010 0.000 1.930 130 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 130 A C 2.099 179.674 177.584 -0.014 0.000 1.175 130 A CA 1.556 53.587 52.037 -0.010 0.000 0.627 130 A CB -0.436 18.559 19.000 -0.008 0.000 0.815 130 A HN 0.639 nan 8.150 nan 0.000 0.443 131 Q N -0.691 119.099 119.800 -0.017 0.000 2.123 131 Q HA -0.021 4.318 4.340 -0.001 0.000 0.199 131 Q C 2.425 178.408 176.000 -0.027 0.000 0.966 131 Q CA 1.169 56.957 55.803 -0.025 0.000 0.845 131 Q CB -0.350 28.371 28.738 -0.029 0.000 0.907 131 Q HN 0.678 nan 8.270 nan 0.000 0.439 132 A N 1.492 124.299 122.820 -0.022 0.000 1.883 132 A HA -0.261 4.058 4.320 -0.001 0.000 0.217 132 A C 1.987 179.561 177.584 -0.016 0.000 1.186 132 A CA 1.802 53.827 52.037 -0.020 0.000 0.624 132 A CB -0.451 18.539 19.000 -0.016 0.000 0.822 132 A HN 0.218 nan 8.150 nan 0.000 0.444 133 K N -0.399 119.993 120.400 -0.013 0.000 2.057 133 K HA -0.194 4.125 4.320 -0.001 0.000 0.207 133 K C 2.066 178.661 176.600 -0.009 0.000 1.049 133 K CA 1.691 57.973 56.287 -0.009 0.000 0.931 133 K CB -0.152 32.344 32.500 -0.007 0.000 0.714 133 K HN 0.627 nan 8.250 nan 0.000 0.440 134 E N -0.323 119.868 120.200 -0.014 0.000 2.072 134 E HA -0.173 4.177 4.350 -0.001 0.000 0.191 134 E C 1.735 178.322 176.600 -0.021 0.000 0.985 134 E CA 1.002 57.392 56.400 -0.016 0.000 0.801 134 E CB -0.089 29.598 29.700 -0.021 0.000 0.750 134 E HN 0.431 nan 8.360 nan 0.000 0.452 135 A N 0.320 123.120 122.820 -0.032 0.000 1.898 135 A HA -0.122 4.198 4.320 -0.001 0.000 0.216 135 A C 2.373 179.950 177.584 -0.012 0.000 1.181 135 A CA 1.293 53.304 52.037 -0.044 0.000 0.620 135 A CB -0.573 18.392 19.000 -0.058 0.000 0.819 135 A HN 0.220 nan 8.150 nan 0.000 0.442 136 V N 0.253 120.166 119.914 -0.002 0.000 2.295 136 V HA -0.265 3.855 4.120 -0.001 0.000 0.246 136 V C 2.395 178.500 176.094 0.018 0.000 1.049 136 V CA 2.311 64.619 62.300 0.014 0.000 1.024 136 V CB -0.838 30.991 31.823 0.009 0.000 0.648 136 V HN 0.656 nan 8.190 nan 0.000 0.447 137 E N -0.477 119.730 120.200 0.011 0.000 2.150 137 E HA -0.245 4.104 4.350 -0.001 0.000 0.193 137 E C 2.144 178.756 176.600 0.020 0.000 0.985 137 E CA 1.323 57.731 56.400 0.014 0.000 0.814 137 E CB -0.247 29.458 29.700 0.009 0.000 0.752 137 E HN 0.549 nan 8.360 nan 0.000 0.466 138 M N 1.128 120.739 119.600 0.018 0.000 2.144 138 M HA -0.171 4.309 4.480 -0.001 0.000 0.260 138 M C 1.875 178.207 176.300 0.053 0.000 1.067 138 M CA 1.678 56.996 55.300 0.031 0.000 1.095 138 M CB -0.009 32.602 32.600 0.018 0.000 1.365 138 M HN 0.182 nan 8.290 nan 0.000 0.406 139 I N -4.152 116.451 120.570 0.055 0.000 3.947 139 I HA 0.410 4.580 4.170 -0.001 0.000 0.327 139 I C 0.755 176.898 176.117 0.044 0.000 1.519 139 I CA 0.133 61.469 61.300 0.061 0.000 1.122 139 I CB -0.415 37.639 38.000 0.090 0.000 1.146 139 I HN 0.362 nan 8.210 nan 0.000 0.442 140 G N 2.553 111.375 108.800 0.036 0.000 2.395 140 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.300 140 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.300 140 G C 0.478 175.402 174.900 0.040 0.000 0.998 140 G CA 0.350 45.469 45.100 0.031 0.000 1.046 140 G HN 0.994 nan 8.290 nan 0.000 0.513 141 A N -0.622 122.229 122.820 0.051 0.000 2.483 141 A HA 0.525 4.844 4.320 -0.001 0.000 0.238 141 A C 1.114 178.744 177.584 0.078 0.000 1.070 141 A CA 0.753 52.837 52.037 0.078 0.000 0.770 141 A CB 0.259 19.311 19.000 0.087 0.000 1.008 141 A HN 0.602 nan 8.150 nan 0.000 0.497 142 N N 0.030 118.805 118.700 0.125 0.000 2.299 142 N HA 0.427 5.166 4.740 -0.001 0.000 0.187 142 N C -0.060 175.493 175.510 0.071 0.000 1.099 142 N CA 0.832 53.947 53.050 0.108 0.000 0.867 142 N CB 0.558 39.132 38.487 0.146 0.000 0.974 142 N HN 0.866 nan 8.380 nan 0.000 0.477 143 A N 0.091 122.955 122.820 0.073 0.000 2.601 143 A HA 0.640 4.960 4.320 -0.001 0.000 0.291 143 A C -2.272 175.277 177.584 -0.057 0.000 1.075 143 A CA -0.662 51.309 52.037 -0.110 0.000 0.671 143 A CB 0.897 19.599 19.000 -0.496 0.000 1.277 143 A HN 0.046 nan 8.150 nan 0.000 0.417 144 L N 0.385 121.544 121.223 -0.107 0.000 2.406 144 L HA 0.572 4.912 4.340 -0.001 0.000 0.272 144 L C -0.572 176.262 176.870 -0.059 0.000 0.980 144 L CA 0.067 54.882 54.840 -0.041 0.000 0.831 144 L CB 1.816 43.860 42.059 -0.024 0.000 1.253 144 L HN 0.747 nan 8.230 nan 0.000 0.406 145 Q N 5.310 125.117 119.800 0.012 0.000 2.256 145 Q HA 0.534 4.873 4.340 -0.001 0.000 0.254 145 Q C -1.039 175.042 176.000 0.136 0.000 0.916 145 Q CA -0.536 55.306 55.803 0.065 0.000 0.932 145 Q CB 2.194 31.052 28.738 0.199 0.000 1.207 145 Q HN 0.492 nan 8.270 nan 0.000 0.426 146 I N 3.037 123.674 120.570 0.113 0.000 2.418 146 I HA 0.256 4.425 4.170 -0.001 0.000 0.287 146 I C -0.153 176.066 176.117 0.171 0.000 1.008 146 I CA -0.450 60.922 61.300 0.119 0.000 1.104 146 I CB 1.256 39.272 38.000 0.025 0.000 1.264 146 I HN 0.581 nan 8.210 nan 0.000 0.438 147 H N 6.320 125.377 119.070 -0.021 0.000 2.473 147 H HA 0.537 5.093 4.556 -0.001 0.000 0.327 147 H C -0.650 174.658 175.328 -0.034 0.000 1.105 147 H CA -0.733 55.304 56.048 -0.018 0.000 1.280 147 H CB 2.469 32.228 29.762 -0.004 0.000 1.450 147 H HN 0.353 nan 8.280 nan 0.000 0.492 148 L N 2.763 124.011 121.223 0.042 0.000 2.334 148 L HA 0.281 4.620 4.340 -0.001 0.000 0.276 148 L C 0.252 177.121 176.870 -0.003 0.000 1.014 148 L CA -0.546 54.289 54.840 -0.008 0.000 0.815 148 L CB 1.323 43.360 42.059 -0.038 0.000 1.268 148 L HN 0.629 nan 8.230 nan 0.000 0.428 149 N N 1.552 120.229 118.700 -0.038 0.000 3.211 149 N HA 0.066 4.805 4.740 -0.001 0.000 0.183 149 N C 0.084 175.527 175.510 -0.113 0.000 1.447 149 N CA -0.022 53.014 53.050 -0.023 0.000 0.840 149 N CB 0.834 39.330 38.487 0.014 0.000 1.611 149 N HN 0.249 nan 8.380 nan 0.000 0.610 150 V N 1.385 121.187 119.914 -0.188 0.000 2.343 150 V HA -0.183 3.937 4.120 -0.001 0.000 0.247 150 V C 2.380 178.281 176.094 -0.321 0.000 1.051 150 V CA 1.157 63.248 62.300 -0.349 0.000 1.036 150 V CB -0.324 31.276 31.823 -0.371 0.000 0.654 150 V HN 0.542 nan 8.190 nan 0.000 0.451 151 I N -0.006 120.345 120.570 -0.365 0.000 2.151 151 I HA -0.297 3.873 4.170 -0.001 0.000 0.243 151 I C 2.591 178.496 176.117 -0.354 0.000 1.080 151 I CA 1.826 62.741 61.300 -0.642 0.000 1.339 151 I CB -1.395 35.984 38.000 -1.036 0.000 1.039 151 I HN 0.439 nan 8.210 nan 0.000 0.409 152 Q N 0.451 120.179 119.800 -0.120 0.000 2.167 152 Q HA -0.164 4.176 4.340 -0.001 0.000 0.202 152 Q C 1.253 177.228 176.000 -0.043 0.000 0.970 152 Q CA 0.975 56.755 55.803 -0.039 0.000 0.855 152 Q CB -0.055 28.692 28.738 0.015 0.000 0.911 152 Q HN 0.600 nan 8.270 nan 0.000 0.438 153 E N 0.206 120.362 120.200 -0.073 0.000 2.321 153 E HA 0.170 4.520 4.350 -0.001 0.000 0.189 153 E C 0.015 176.650 176.600 0.058 0.000 1.125 153 E CA -0.064 56.316 56.400 -0.034 0.000 1.005 153 E CB 0.251 29.889 29.700 -0.103 0.000 1.140 153 E HN 0.225 nan 8.360 nan 0.000 0.457 164 S N 0.688 116.531 115.700 0.239 0.000 2.549 164 S HA 0.402 4.871 4.470 -0.001 0.000 0.283 164 S C 1.063 175.710 174.600 0.079 0.000 1.320 164 S CA 0.846 59.118 58.200 0.121 0.000 1.058 164 S CB 0.523 63.774 63.200 0.085 0.000 0.882 164 S HN 1.168 nan 8.310 nan 0.000 0.498 165 G N 1.823 110.655 108.800 0.052 0.000 2.199 165 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.254 165 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.254 165 G C 0.996 175.909 174.900 0.021 0.000 0.982 165 G CA 0.422 45.541 45.100 0.033 0.000 0.632 165 G HN 0.986 nan 8.290 nan 0.000 0.529 166 A N 0.008 122.840 122.820 0.019 0.000 1.873 166 A HA 0.142 4.461 4.320 -0.001 0.000 0.218 166 A C 2.398 179.976 177.584 -0.010 0.000 1.193 166 A CA 2.473 54.507 52.037 -0.005 0.000 0.629 166 A CB -0.424 18.560 19.000 -0.028 0.000 0.826 166 A HN 1.350 nan 8.150 nan 0.000 0.447 167 L N -0.626 120.593 121.223 -0.007 0.000 2.083 167 L HA -0.135 4.205 4.340 -0.001 0.000 0.209 167 L C 2.239 179.104 176.870 -0.008 0.000 1.083 167 L CA 2.308 57.141 54.840 -0.012 0.000 0.752 167 L CB -0.466 41.589 42.059 -0.007 0.000 0.899 167 L HN 0.237 nan 8.230 nan 0.000 0.433 168 K N -0.122 120.279 120.400 0.001 0.000 2.097 168 K HA -0.176 4.143 4.320 -0.001 0.000 0.206 168 K C 2.379 178.979 176.600 -0.001 0.000 1.049 168 K CA 1.348 57.636 56.287 0.002 0.000 0.933 168 K CB -0.195 32.310 32.500 0.008 0.000 0.717 168 K HN 0.338 nan 8.250 nan 0.000 0.442 169 R N 0.144 120.643 120.500 -0.002 0.000 2.096 169 R HA 0.007 4.347 4.340 -0.001 0.000 0.235 169 R C 2.425 178.719 176.300 -0.010 0.000 1.127 169 R CA 1.143 57.240 56.100 -0.004 0.000 0.968 169 R CB -0.147 30.150 30.300 -0.004 0.000 0.861 169 R HN 0.154 nan 8.270 nan 0.000 0.440 170 I N 0.246 120.807 120.570 -0.015 0.000 2.252 170 I HA -0.250 3.920 4.170 -0.001 0.000 0.245 170 I C 2.456 178.561 176.117 -0.020 0.000 1.102 170 I CA 1.229 62.516 61.300 -0.022 0.000 1.385 170 I CB -0.294 37.686 38.000 -0.033 0.000 1.064 170 I HN 0.326 nan 8.210 nan 0.000 0.414 171 E N 0.917 121.108 120.200 -0.016 0.000 2.058 171 E HA -0.295 4.054 4.350 -0.001 0.000 0.194 171 E C 2.173 178.768 176.600 -0.009 0.000 0.997 171 E CA 1.498 57.891 56.400 -0.011 0.000 0.801 171 E CB 0.018 29.714 29.700 -0.006 0.000 0.746 171 E HN 0.533 nan 8.360 nan 0.000 0.450 172 Q N 0.149 119.945 119.800 -0.007 0.000 2.084 172 Q HA -0.151 4.189 4.340 -0.001 0.000 0.202 172 Q C 2.366 178.361 176.000 -0.008 0.000 0.978 172 Q CA 1.476 57.276 55.803 -0.006 0.000 0.844 172 Q CB -0.108 28.627 28.738 -0.004 0.000 0.898 172 Q HN 0.409 nan 8.270 nan 0.000 0.426 173 I N 0.143 120.706 120.570 -0.011 0.000 2.179 173 I HA -0.343 3.827 4.170 -0.001 0.000 0.242 173 I C 2.283 178.391 176.117 -0.015 0.000 1.088 173 I CA 0.838 62.130 61.300 -0.013 0.000 1.357 173 I CB -0.288 37.703 38.000 -0.016 0.000 1.051 173 I HN 0.338 nan 8.210 nan 0.000 0.409 174 C N -0.093 119.198 119.300 -0.016 0.000 2.422 174 C HA -0.124 4.335 4.460 -0.001 0.000 0.279 174 C C 3.158 178.141 174.990 -0.012 0.000 1.305 174 C CA 1.088 60.096 59.018 -0.017 0.000 1.757 174 C CB -0.964 26.766 27.740 -0.016 0.000 1.962 174 C HN 0.491 nan 8.230 nan 0.000 0.499 175 S N 0.307 116.002 115.700 -0.009 0.000 2.357 175 S HA -0.139 4.330 4.470 -0.001 0.000 0.221 175 S C 1.994 176.591 174.600 -0.006 0.000 1.031 175 S CA 1.297 59.493 58.200 -0.006 0.000 0.982 175 S CB -0.291 62.907 63.200 -0.004 0.000 0.853 175 S HN 0.590 nan 8.310 nan 0.000 0.458 176 R N 1.737 122.233 120.500 -0.007 0.000 2.090 176 R HA 0.007 4.347 4.340 -0.001 0.000 0.228 176 R C 0.606 176.902 176.300 -0.007 0.000 1.110 176 R CA 0.700 56.797 56.100 -0.006 0.000 0.973 176 R CB -0.389 29.907 30.300 -0.006 0.000 0.869 176 R HN 0.378 nan 8.270 nan 0.000 0.440 177 V N -1.043 118.866 119.914 -0.009 0.000 2.567 177 V HA 0.347 4.467 4.120 -0.001 0.000 0.289 177 V C 0.546 176.634 176.094 -0.010 0.000 1.049 177 V CA -0.272 62.022 62.300 -0.010 0.000 0.969 177 V CB 2.006 33.821 31.823 -0.013 0.000 0.995 177 V HN 0.184 nan 8.190 nan 0.000 0.471 178 S N 2.664 118.360 115.700 -0.008 0.000 2.425 178 S HA 0.053 4.523 4.470 -0.001 0.000 0.225 178 S C 0.921 175.514 174.600 -0.012 0.000 1.024 178 S CA 0.794 58.989 58.200 -0.008 0.000 0.951 178 S CB -0.189 63.009 63.200 -0.003 0.000 0.796 178 S HN 1.237 nan 8.310 nan 0.000 0.498 179 V N 1.230 121.136 119.914 -0.013 0.000 3.051 179 V HA 0.340 4.460 4.120 -0.001 0.000 0.306 179 V C -2.546 173.524 176.094 -0.040 0.000 1.083 179 V CA -2.407 59.880 62.300 -0.021 0.000 1.104 179 V CB -0.397 31.417 31.823 -0.015 0.000 1.027 179 V HN 0.029 nan 8.190 nan 0.000 0.483 180 P HA 0.197 nan 4.420 nan 0.000 0.268 180 P C -0.626 176.610 177.300 -0.107 0.000 1.205 180 P CA 0.026 63.078 63.100 -0.079 0.000 0.771 180 P CB 0.924 32.564 31.700 -0.099 0.000 0.858 181 V N 5.012 124.874 119.914 -0.086 0.000 2.435 181 V HA 0.349 4.468 4.120 -0.001 0.000 0.290 181 V C 0.557 176.587 176.094 -0.107 0.000 1.030 181 V CA -0.567 61.679 62.300 -0.090 0.000 0.881 181 V CB 1.340 33.129 31.823 -0.056 0.000 0.983 181 V HN 0.370 nan 8.190 nan 0.000 0.445 182 I N 5.099 125.587 120.570 -0.137 0.000 2.355 182 I HA 0.402 4.572 4.170 -0.001 0.000 0.288 182 I C -0.470 175.584 176.117 -0.105 0.000 0.999 182 I CA -0.696 60.519 61.300 -0.142 0.000 1.163 182 I CB 1.869 39.738 38.000 -0.219 0.000 1.316 182 I HN 0.257 nan 8.210 nan 0.000 0.454 183 V N 6.792 126.639 119.914 -0.113 0.000 2.383 183 V HA 0.293 4.413 4.120 -0.001 0.000 0.275 183 V C 0.135 176.152 176.094 -0.128 0.000 1.036 183 V CA -0.601 61.634 62.300 -0.108 0.000 0.889 183 V CB 1.354 33.101 31.823 -0.126 0.000 0.985 183 V HN 0.627 nan 8.190 nan 0.000 0.459 184 K N 3.694 124.001 120.400 -0.156 0.000 2.206 184 K HA 0.427 4.747 4.320 -0.001 0.000 0.264 184 K C -0.556 175.940 176.600 -0.173 0.000 0.967 184 K CA -0.612 55.545 56.287 -0.218 0.000 0.844 184 K CB 1.297 33.519 32.500 -0.463 0.000 1.099 184 K HN 0.576 nan 8.250 nan 0.000 0.441 185 E N 3.177 123.308 120.200 -0.116 0.000 2.156 185 E HA 0.209 4.558 4.350 -0.001 0.000 0.279 185 E C -1.212 175.351 176.600 -0.061 0.000 0.965 185 E CA -0.676 55.690 56.400 -0.058 0.000 0.789 185 E CB 1.815 31.502 29.700 -0.022 0.000 1.098 185 E HN 0.362 nan 8.360 nan 0.000 0.397 186 V N 3.025 122.919 119.914 -0.033 0.000 2.364 186 V HA 0.400 4.520 4.120 -0.001 0.000 0.272 186 V C 1.361 177.401 176.094 -0.089 0.000 1.036 186 V CA 0.360 62.634 62.300 -0.044 0.000 0.880 186 V CB 0.817 32.644 31.823 0.006 0.000 0.991 186 V HN 0.979 nan 8.190 nan 0.000 0.460 187 G N 4.395 113.085 108.800 -0.183 0.000 2.377 187 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.250 187 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.250 187 G C 0.373 174.881 174.900 -0.654 0.000 1.039 187 G CA 0.936 45.779 45.100 -0.429 0.000 0.625 187 G HN 0.661 nan 8.290 nan 0.000 0.526 188 F N 1.856 121.818 119.950 0.019 0.000 2.683 188 F HA 0.504 5.030 4.527 -0.001 0.000 0.306 188 F C 1.613 177.424 175.800 0.018 0.000 1.102 188 F CA 0.639 58.680 58.000 0.067 0.000 1.244 188 F CB 0.955 40.062 39.000 0.178 0.000 1.029 188 F HN 0.853 nan 8.300 nan 0.000 0.545 189 G N 1.636 110.474 108.800 0.064 0.000 2.828 189 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.463 189 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.463 189 G C -0.885 174.043 174.900 0.047 0.000 1.394 189 G CA -0.317 44.792 45.100 0.014 0.000 0.862 189 G HN 0.212 nan 8.290 nan 0.000 0.540 190 M N 0.588 120.203 119.600 0.025 0.000 2.322 190 M HA 0.576 5.055 4.480 -0.001 0.000 0.286 190 M C 0.488 176.829 176.300 0.069 0.000 1.111 190 M CA -0.200 55.125 55.300 0.041 0.000 0.941 190 M CB 1.924 34.528 32.600 0.005 0.000 1.671 190 M HN 1.662 nan 8.290 nan 0.000 0.470 191 S N 3.468 119.226 115.700 0.098 0.000 2.632 191 S HA 0.352 4.822 4.470 -0.001 0.000 0.267 191 S C 0.807 175.494 174.600 0.146 0.000 1.276 191 S CA -0.358 57.928 58.200 0.144 0.000 0.998 191 S CB 1.200 64.490 63.200 0.150 0.000 0.953 191 S HN 0.911 nan 8.310 nan 0.000 0.547 192 K N 0.572 121.083 120.400 0.185 0.000 2.148 192 K HA -0.037 4.283 4.320 -0.001 0.000 0.204 192 K C 2.063 178.828 176.600 0.274 0.000 1.050 192 K CA 1.265 57.708 56.287 0.260 0.000 0.942 192 K CB -0.815 31.815 32.500 0.217 0.000 0.724 192 K HN 0.619 nan 8.250 nan 0.000 0.446 193 A N 1.724 124.650 122.820 0.177 0.000 1.930 193 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 193 A C 2.261 179.906 177.584 0.102 0.000 1.175 193 A CA 1.773 53.898 52.037 0.148 0.000 0.627 193 A CB -0.587 18.473 19.000 0.101 0.000 0.815 193 A HN 0.350 nan 8.150 nan 0.000 0.443 194 S N -0.203 115.538 115.700 0.069 0.000 2.368 194 S HA -0.001 4.469 4.470 -0.001 0.000 0.224 194 S C 2.318 176.872 174.600 -0.077 0.000 1.029 194 S CA 1.104 59.308 58.200 0.007 0.000 0.988 194 S CB -0.423 62.784 63.200 0.012 0.000 0.838 194 S HN 0.783 nan 8.310 nan 0.000 0.462 195 A N 1.541 124.307 122.820 -0.089 0.000 1.902 195 A HA 0.072 4.392 4.320 -0.001 0.000 0.217 195 A C 2.332 179.633 177.584 -0.471 0.000 1.181 195 A CA 1.728 53.560 52.037 -0.342 0.000 0.623 195 A CB -1.457 17.410 19.000 -0.222 0.000 0.818 195 A HN 0.513 nan 8.150 nan 0.000 0.443 196 G N -0.193 108.503 108.800 -0.173 0.000 2.440 196 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.218 196 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.218 196 G C 1.684 176.541 174.900 -0.072 0.000 1.154 196 G CA 1.215 46.240 45.100 -0.125 0.000 0.767 196 G HN 0.584 nan 8.290 nan 0.000 0.552 197 K N -0.196 120.177 120.400 -0.045 0.000 2.057 197 K HA 0.069 4.388 4.320 -0.001 0.000 0.207 197 K C 2.534 179.081 176.600 -0.089 0.000 1.049 197 K CA 0.799 57.065 56.287 -0.036 0.000 0.931 197 K CB -0.274 32.215 32.500 -0.019 0.000 0.714 197 K HN 0.277 nan 8.250 nan 0.000 0.440 198 L N -0.388 120.722 121.223 -0.187 0.000 2.056 198 L HA -0.182 4.157 4.340 -0.001 0.000 0.207 198 L C 2.244 178.997 176.870 -0.194 0.000 1.078 198 L CA 1.399 56.104 54.840 -0.225 0.000 0.749 198 L CB -0.521 41.338 42.059 -0.334 0.000 0.901 198 L HN 0.218 nan 8.230 nan 0.000 0.433 199 Y N 0.121 120.299 120.300 -0.202 0.000 2.181 199 Y HA -0.222 4.328 4.550 -0.001 0.000 0.288 199 Y C 2.665 178.488 175.900 -0.130 0.000 1.146 199 Y CA 0.811 58.784 58.100 -0.211 0.000 1.164 199 Y CB -0.080 38.150 38.460 -0.384 0.000 0.982 199 Y HN 0.193 nan 8.280 nan 0.000 0.515 200 E N 0.017 120.244 120.200 0.045 0.000 2.150 200 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 200 E C 2.247 178.858 176.600 0.018 0.000 0.985 200 E CA 0.781 57.203 56.400 0.036 0.000 0.814 200 E CB -0.177 29.546 29.700 0.038 0.000 0.752 200 E HN 0.455 nan 8.360 nan 0.000 0.466 201 A N 0.193 123.012 122.820 -0.002 0.000 2.168 201 A HA 0.102 4.421 4.320 -0.001 0.000 0.215 201 A C 1.779 179.361 177.584 -0.004 0.000 1.152 201 A CA 1.241 53.273 52.037 -0.008 0.000 0.716 201 A CB -0.120 18.864 19.000 -0.026 0.000 0.794 201 A HN 0.372 nan 8.150 nan 0.000 0.465 202 G N -2.671 106.134 108.800 0.008 0.000 2.192 202 G HA2 0.196 4.156 3.960 -0.001 0.000 0.193 202 G HA3 0.196 4.156 3.960 -0.001 0.000 0.193 202 G C 0.370 175.278 174.900 0.014 0.000 0.999 202 G CA 0.034 45.141 45.100 0.011 0.000 0.659 202 G HN 1.483 nan 8.290 nan 0.000 0.503 203 A N 0.476 123.302 122.820 0.009 0.000 2.511 203 A HA 0.707 5.027 4.320 -0.001 0.000 0.242 203 A C 1.663 179.297 177.584 0.082 0.000 1.069 203 A CA 1.224 53.261 52.037 -0.001 0.000 0.763 203 A CB 0.591 19.537 19.000 -0.090 0.000 1.001 203 A HN 1.740 nan 8.150 nan 0.000 0.498 204 A N 2.020 124.858 122.820 0.031 0.000 2.067 204 A HA 0.505 4.824 4.320 -0.001 0.000 0.217 204 A C 1.118 178.766 177.584 0.107 0.000 1.156 204 A CA 1.565 53.626 52.037 0.041 0.000 0.683 204 A CB -0.274 18.710 19.000 -0.027 0.000 0.808 204 A HN 2.291 nan 8.150 nan 0.000 0.455 205 A N -1.468 121.404 122.820 0.087 0.000 2.601 205 A HA 0.570 4.889 4.320 -0.001 0.000 0.291 205 A C -0.771 176.796 177.584 -0.028 0.000 1.075 205 A CA 0.083 52.188 52.037 0.114 0.000 0.671 205 A CB 0.577 19.585 19.000 0.014 0.000 1.277 205 A HN 1.281 nan 8.150 nan 0.000 0.417 206 V N -1.015 118.875 119.914 -0.039 0.000 2.715 206 V HA 0.844 4.964 4.120 -0.001 0.000 0.310 206 V C -1.039 175.032 176.094 -0.038 0.000 1.054 206 V CA -0.636 61.589 62.300 -0.125 0.000 0.928 206 V CB 1.909 33.595 31.823 -0.229 0.000 1.007 206 V HN 0.851 nan 8.190 nan 0.000 0.437 207 D N 3.588 123.958 120.400 -0.051 0.000 2.425 207 D HA 0.388 5.028 4.640 -0.001 0.000 0.240 207 D C -0.725 175.557 176.300 -0.029 0.000 1.080 207 D CA -0.510 53.486 54.000 -0.007 0.000 0.836 207 D CB 1.615 42.412 40.800 -0.005 0.000 1.125 207 D HN 0.474 nan 8.370 nan 0.000 0.525 208 I N 3.856 124.423 120.570 -0.006 0.000 2.294 208 I HA 0.231 4.401 4.170 -0.001 0.000 0.295 208 I C 1.618 177.716 176.117 -0.032 0.000 1.098 208 I CA -0.391 60.896 61.300 -0.022 0.000 1.277 208 I CB 0.350 38.344 38.000 -0.011 0.000 1.434 208 I HN 0.556 nan 8.210 nan 0.000 0.498 209 G N 5.019 113.788 108.800 -0.052 0.000 3.327 209 G HA2 0.228 4.188 3.960 -0.001 0.000 0.240 209 G HA3 0.228 4.188 3.960 -0.001 0.000 0.240 209 G C 0.996 175.848 174.900 -0.080 0.000 1.222 209 G CA -0.092 44.971 45.100 -0.061 0.000 0.871 209 G HN 0.716 nan 8.290 nan 0.000 0.525 227 Q N 1.127 120.638 119.800 -0.482 0.000 2.269 227 Q HA 0.211 4.551 4.340 -0.001 0.000 0.201 227 Q C 1.790 177.489 176.000 -0.502 0.000 0.946 227 Q CA 1.020 56.425 55.803 -0.663 0.000 0.877 227 Q CB 0.087 28.763 28.738 -0.102 0.000 0.963 227 Q HN 0.337 nan 8.270 nan 0.000 0.472 228 I N 0.649 121.099 120.570 -0.201 0.000 2.335 228 I HA -0.325 3.845 4.170 -0.001 0.000 0.251 228 I C 2.066 178.136 176.117 -0.079 0.000 1.129 228 I CA 1.436 62.740 61.300 0.007 0.000 1.402 228 I CB -0.554 37.460 38.000 0.023 0.000 1.069 228 I HN 0.232 nan 8.210 nan 0.000 0.424 229 S N 1.096 116.638 115.700 -0.263 0.000 2.400 229 S HA -0.188 4.282 4.470 -0.001 0.000 0.232 229 S C 1.964 176.495 174.600 -0.115 0.000 1.025 229 S CA 1.081 59.175 58.200 -0.176 0.000 0.993 229 S CB -1.222 61.849 63.200 -0.214 0.000 0.808 229 S HN 0.481 nan 8.310 nan 0.000 0.478 230 F N 0.791 120.519 119.950 -0.371 0.000 2.250 230 F HA -0.001 4.525 4.527 -0.002 0.000 0.301 230 F C 1.292 176.711 175.800 -0.634 0.000 1.077 230 F CA 0.629 58.264 58.000 -0.609 0.000 1.348 230 F CB -0.420 37.957 39.000 -1.038 0.000 1.040 230 F HN 0.222 nan 8.300 nan 0.000 0.509 231 F N -0.786 119.269 119.950 0.174 0.000 2.639 231 F HA 0.154 4.681 4.527 -0.001 0.000 0.300 231 F C 1.180 177.173 175.800 0.321 0.000 1.109 231 F CA -0.421 57.684 58.000 0.174 0.000 1.335 231 F CB -0.706 38.220 39.000 -0.124 0.000 1.014 231 F HN -0.177 nan 8.300 nan 0.000 0.537 232 N N 0.146 119.030 118.700 0.306 0.000 2.223 232 N HA -0.126 4.614 4.740 -0.001 0.000 0.185 232 N C 0.872 176.542 175.510 0.267 0.000 1.016 232 N CA 1.269 54.468 53.050 0.248 0.000 0.863 232 N CB -0.043 38.533 38.487 0.148 0.000 0.983 232 N HN -0.045 nan 8.380 nan 0.000 0.429 233 S N -0.816 115.064 115.700 0.300 0.000 2.668 233 S HA 0.136 4.605 4.470 -0.001 0.000 0.244 233 S C -1.041 173.755 174.600 0.326 0.000 1.140 233 S CA -0.643 57.706 58.200 0.249 0.000 1.134 233 S CB 0.363 63.662 63.200 0.164 0.000 0.954 233 S HN 0.309 nan 8.310 nan 0.000 0.490 234 W N 1.810 123.273 121.300 0.272 0.000 2.448 234 W HA 0.589 5.248 4.660 -0.002 0.000 0.339 234 W C 0.403 177.135 176.519 0.354 0.000 1.124 234 W CA 0.674 58.188 57.345 0.281 0.000 1.262 234 W CB 1.295 30.931 29.460 0.293 0.000 1.251 234 W HN 0.522 nan 8.180 nan 0.000 0.597 235 G N 2.962 111.790 108.800 0.047 0.000 2.525 235 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.685 235 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.685 235 G C -1.919 172.894 174.900 -0.145 0.000 1.290 235 G CA -0.866 44.345 45.100 0.186 0.000 0.915 235 G HN 0.588 nan 8.290 nan 0.000 0.548 236 I N 1.138 121.605 120.570 -0.172 0.000 2.465 236 I HA 0.485 4.655 4.170 -0.001 0.000 0.291 236 I C 1.067 176.999 176.117 -0.308 0.000 1.014 236 I CA -0.567 60.452 61.300 -0.468 0.000 1.093 236 I CB 2.045 39.840 38.000 -0.342 0.000 1.267 236 I HN 0.899 nan 8.210 nan 0.000 0.431 237 S N 2.826 118.299 115.700 -0.378 0.000 2.589 237 S HA 0.133 4.603 4.470 -0.001 0.000 0.265 237 S C 1.045 175.540 174.600 -0.175 0.000 1.342 237 S CA -0.300 57.764 58.200 -0.227 0.000 1.005 237 S CB 1.118 64.192 63.200 -0.211 0.000 0.909 237 S HN 0.676 nan 8.310 nan 0.000 0.555 238 T N 1.880 116.360 114.554 -0.124 0.000 2.684 238 T HA -0.097 4.253 4.350 -0.001 0.000 0.267 238 T C 2.203 176.852 174.700 -0.085 0.000 1.036 238 T CA 1.740 63.786 62.100 -0.089 0.000 1.148 238 T CB -1.039 67.783 68.868 -0.076 0.000 0.863 238 T HN 0.827 nan 8.240 nan 0.000 0.436 239 A N 1.454 124.213 122.820 -0.102 0.000 1.883 239 A HA 0.086 4.405 4.320 -0.001 0.000 0.217 239 A C 2.642 180.168 177.584 -0.097 0.000 1.186 239 A CA 2.021 53.997 52.037 -0.103 0.000 0.624 239 A CB -1.161 17.768 19.000 -0.118 0.000 0.822 239 A HN 0.523 nan 8.150 nan 0.000 0.444 240 A N -0.776 121.964 122.820 -0.133 0.000 1.930 240 A HA -0.023 4.297 4.320 -0.001 0.000 0.217 240 A C 2.437 179.999 177.584 -0.036 0.000 1.175 240 A CA 1.961 53.932 52.037 -0.111 0.000 0.627 240 A CB -0.811 17.968 19.000 -0.368 0.000 0.815 240 A HN 0.454 nan 8.150 nan 0.000 0.443 241 S N 0.074 115.732 115.700 -0.070 0.000 2.356 241 S HA -0.130 4.339 4.470 -0.001 0.000 0.223 241 S C 1.855 176.489 174.600 0.057 0.000 1.032 241 S CA 1.558 59.761 58.200 0.005 0.000 1.005 241 S CB -0.517 62.671 63.200 -0.019 0.000 0.867 241 S HN 0.512 nan 8.310 nan 0.000 0.449 242 L N 1.139 122.384 121.223 0.036 0.000 2.012 242 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 242 L C 2.828 179.767 176.870 0.115 0.000 1.073 242 L CA 1.357 56.241 54.840 0.074 0.000 0.748 242 L CB -0.743 41.344 42.059 0.047 0.000 0.891 242 L HN 0.334 nan 8.230 nan 0.000 0.431 243 A N -0.564 122.309 122.820 0.089 0.000 1.902 243 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 243 A C 2.245 179.932 177.584 0.172 0.000 1.181 243 A CA 1.788 53.916 52.037 0.151 0.000 0.623 243 A CB -0.506 18.529 19.000 0.058 0.000 0.818 243 A HN 0.440 nan 8.150 nan 0.000 0.443 244 E N -0.411 119.881 120.200 0.155 0.000 2.031 244 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 244 E C 1.925 178.626 176.600 0.168 0.000 0.994 244 E CA 1.352 57.851 56.400 0.164 0.000 0.800 244 E CB -0.211 29.613 29.700 0.206 0.000 0.752 244 E HN 0.687 nan 8.360 nan 0.000 0.447 245 I N 0.438 121.128 120.570 0.200 0.000 2.226 245 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 245 I C 2.780 179.074 176.117 0.295 0.000 1.100 245 I CA 0.913 62.391 61.300 0.297 0.000 1.374 245 I CB -0.285 37.883 38.000 0.279 0.000 1.057 245 I HN 0.069 nan 8.210 nan 0.000 0.413 246 R N 1.096 121.725 120.500 0.216 0.000 2.105 246 R HA -0.196 4.144 4.340 -0.001 0.000 0.239 246 R C 2.534 178.888 176.300 0.089 0.000 1.135 246 R CA 1.943 58.146 56.100 0.172 0.000 0.967 246 R CB -0.204 30.200 30.300 0.173 0.000 0.861 246 R HN 0.482 nan 8.270 nan 0.000 0.442 247 S N 0.039 115.783 115.700 0.073 0.000 2.400 247 S HA -0.114 4.356 4.470 -0.001 0.000 0.232 247 S C 1.526 176.065 174.600 -0.103 0.000 1.025 247 S CA 1.092 59.291 58.200 -0.002 0.000 0.993 247 S CB -0.040 63.173 63.200 0.021 0.000 0.808 247 S HN 0.371 nan 8.310 nan 0.000 0.478 248 E N 0.273 120.365 120.200 -0.180 0.000 2.216 248 E HA 0.211 4.561 4.350 -0.001 0.000 0.192 248 E C -0.415 175.651 176.600 -0.889 0.000 0.973 248 E CA 0.430 56.496 56.400 -0.557 0.000 0.851 248 E CB 0.091 29.345 29.700 -0.744 0.000 0.804 248 E HN 0.710 nan 8.360 nan 0.000 0.477 249 F N 0.606 120.583 119.950 0.045 0.000 2.531 249 F HA 0.304 4.830 4.527 -0.001 0.000 0.333 249 F C -1.867 173.920 175.800 -0.023 0.000 1.292 249 F CA -1.995 55.999 58.000 -0.010 0.000 1.184 249 F CB 1.485 40.473 39.000 -0.019 0.000 1.426 249 F HN -0.130 nan 8.300 nan 0.000 0.559 250 P HA -0.185 nan 4.420 nan 0.000 0.219 250 P C 1.262 178.580 177.300 0.030 0.000 1.146 250 P CA 1.262 64.378 63.100 0.028 0.000 0.808 250 P CB 0.363 32.053 31.700 -0.015 0.000 0.779 251 A N -2.001 120.829 122.820 0.017 0.000 2.387 251 A HA 0.273 4.592 4.320 -0.001 0.000 0.234 251 A C 0.955 178.514 177.584 -0.041 0.000 1.253 251 A CA 0.112 52.145 52.037 -0.007 0.000 0.894 251 A CB -0.250 18.740 19.000 -0.018 0.000 0.963 251 A HN 0.051 nan 8.150 nan 0.000 0.508 252 S N 0.488 116.151 115.700 -0.061 0.000 2.610 252 S HA 0.398 4.868 4.470 -0.001 0.000 0.273 252 S C 0.248 174.831 174.600 -0.029 0.000 1.274 252 S CA -0.191 57.886 58.200 -0.205 0.000 1.023 252 S CB 0.999 63.819 63.200 -0.633 0.000 0.962 252 S HN 0.390 nan 8.310 nan 0.000 0.523 253 T N 3.896 118.451 114.554 0.001 0.000 2.794 253 T HA 0.400 4.750 4.350 -0.001 0.000 0.296 253 T C -0.150 174.650 174.700 0.166 0.000 0.949 253 T CA 0.109 62.259 62.100 0.084 0.000 1.101 253 T CB -0.043 68.857 68.868 0.054 0.000 0.905 253 T HN 0.401 nan 8.240 nan 0.000 0.516 254 M N 3.667 123.351 119.600 0.140 0.000 2.530 254 M HA 0.582 5.062 4.480 -0.001 0.000 0.307 254 M C -0.902 175.467 176.300 0.116 0.000 1.161 254 M CA -0.751 54.632 55.300 0.137 0.000 0.903 254 M CB 2.323 35.010 32.600 0.145 0.000 1.711 254 M HN 0.400 nan 8.290 nan 0.000 0.451 255 I N 1.226 121.861 120.570 0.108 0.000 2.689 255 I HA 0.768 4.937 4.170 -0.001 0.000 0.299 255 I C -0.633 175.551 176.117 0.111 0.000 1.059 255 I CA -0.836 60.552 61.300 0.147 0.000 1.055 255 I CB 2.332 40.450 38.000 0.197 0.000 1.243 255 I HN 0.778 nan 8.210 nan 0.000 0.425 256 A N 3.854 126.735 122.820 0.103 0.000 2.343 256 A HA 0.867 5.186 4.320 -0.001 0.000 0.316 256 A C -0.543 177.050 177.584 0.014 0.000 1.104 256 A CA -0.401 51.661 52.037 0.042 0.000 0.768 256 A CB 1.330 20.343 19.000 0.021 0.000 1.213 256 A HN 0.714 nan 8.150 nan 0.000 0.456 257 S N 0.843 116.536 115.700 -0.013 0.000 2.618 257 S HA 0.887 5.356 4.470 -0.001 0.000 0.277 257 S C 0.018 174.575 174.600 -0.071 0.000 1.138 257 S CA -0.234 57.928 58.200 -0.063 0.000 0.844 257 S CB 1.123 64.318 63.200 -0.008 0.000 1.127 257 S HN 2.655 nan 8.310 nan 0.000 0.474 258 G N -0.401 108.343 108.800 -0.094 0.000 3.129 258 G HA2 0.382 4.341 3.960 -0.001 0.000 0.686 258 G HA3 0.382 4.341 3.960 -0.001 0.000 0.686 258 G C 1.048 175.892 174.900 -0.094 0.000 0.989 258 G CA 0.338 45.387 45.100 -0.086 0.000 0.810 258 G HN 2.568 nan 8.290 nan 0.000 0.539 259 G N 0.394 109.135 108.800 -0.100 0.000 2.199 259 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.254 259 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.254 259 G C 0.650 175.486 174.900 -0.106 0.000 0.982 259 G CA 0.641 45.682 45.100 -0.098 0.000 0.632 259 G HN 1.657 nan 8.290 nan 0.000 0.529 260 L N 1.017 122.168 121.223 -0.120 0.000 2.385 260 L HA 0.302 4.641 4.340 -0.001 0.000 0.281 260 L C 1.703 178.478 176.870 -0.158 0.000 1.106 260 L CA -0.258 54.509 54.840 -0.122 0.000 0.856 260 L CB 0.888 42.876 42.059 -0.119 0.000 1.186 260 L HN 0.249 nan 8.230 nan 0.000 0.453 261 Q N 1.666 121.379 119.800 -0.145 0.000 2.212 261 Q HA -0.034 4.305 4.340 -0.001 0.000 0.199 261 Q C -0.337 175.524 176.000 -0.232 0.000 0.950 261 Q CA 0.777 56.468 55.803 -0.186 0.000 0.863 261 Q CB 0.343 28.998 28.738 -0.140 0.000 0.944 261 Q HN 0.856 nan 8.270 nan 0.000 0.465 262 D N -3.059 117.245 120.400 -0.161 0.000 2.851 262 D HA 0.264 4.904 4.640 -0.001 0.000 0.339 262 D C -0.086 176.175 176.300 -0.066 0.000 1.347 262 D CA -0.135 53.782 54.000 -0.138 0.000 0.888 262 D CB -0.142 40.593 40.800 -0.108 0.000 1.431 262 D HN -0.138 nan 8.370 nan 0.000 0.509 263 A N -0.519 122.285 122.820 -0.027 0.000 2.019 263 A HA -0.067 4.253 4.320 -0.001 0.000 0.219 263 A C 1.939 179.543 177.584 0.034 0.000 1.164 263 A CA 1.677 53.721 52.037 0.011 0.000 0.644 263 A CB -0.775 18.240 19.000 0.025 0.000 0.805 263 A HN 0.487 nan 8.150 nan 0.000 0.449 264 L N -0.072 121.171 121.223 0.034 0.000 2.056 264 L HA -0.116 4.223 4.340 -0.001 0.000 0.207 264 L C 1.530 178.450 176.870 0.084 0.000 1.078 264 L CA 2.337 57.227 54.840 0.084 0.000 0.749 264 L CB -0.671 41.430 42.059 0.070 0.000 0.901 264 L HN 0.289 nan 8.230 nan 0.000 0.433 265 D N -0.978 119.434 120.400 0.020 0.000 2.144 265 D HA -0.136 4.504 4.640 -0.001 0.000 0.200 265 D C 2.348 178.657 176.300 0.015 0.000 0.978 265 D CA 1.401 55.399 54.000 -0.004 0.000 0.833 265 D CB -0.105 40.667 40.800 -0.047 0.000 0.961 265 D HN 0.241 nan 8.370 nan 0.000 0.470 266 V N 1.251 121.177 119.914 0.020 0.000 2.295 266 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 266 V C 2.507 178.653 176.094 0.086 0.000 1.049 266 V CA 1.838 64.159 62.300 0.035 0.000 1.024 266 V CB -0.780 31.061 31.823 0.030 0.000 0.648 266 V HN 0.187 nan 8.190 nan 0.000 0.447 267 A N -0.299 122.596 122.820 0.126 0.000 1.902 267 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 267 A C 2.286 180.070 177.584 0.333 0.000 1.181 267 A CA 2.037 54.203 52.037 0.216 0.000 0.623 267 A CB -0.433 18.698 19.000 0.218 0.000 0.818 267 A HN 0.559 nan 8.150 nan 0.000 0.443 268 K N -0.371 120.167 120.400 0.229 0.000 2.057 268 K HA -0.015 4.305 4.320 -0.001 0.000 0.206 268 K C 2.303 178.911 176.600 0.013 0.000 1.050 268 K CA 1.036 57.337 56.287 0.023 0.000 0.935 268 K CB -0.309 32.116 32.500 -0.125 0.000 0.715 268 K HN 0.436 nan 8.250 nan 0.000 0.439 269 A N 1.522 124.362 122.820 0.033 0.000 1.902 269 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 269 A C 2.104 179.734 177.584 0.077 0.000 1.181 269 A CA 1.235 53.291 52.037 0.031 0.000 0.623 269 A CB -0.563 18.452 19.000 0.024 0.000 0.818 269 A HN 0.166 nan 8.150 nan 0.000 0.443 270 I N -0.303 120.333 120.570 0.110 0.000 2.226 270 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 270 I C 2.920 179.133 176.117 0.159 0.000 1.100 270 I CA 1.050 62.428 61.300 0.130 0.000 1.374 270 I CB -0.357 37.721 38.000 0.130 0.000 1.057 270 I HN 0.356 nan 8.210 nan 0.000 0.413 271 A N 0.664 123.607 122.820 0.205 0.000 2.019 271 A HA -0.102 4.218 4.320 -0.001 0.000 0.219 271 A C 2.190 179.910 177.584 0.226 0.000 1.164 271 A CA 1.196 53.384 52.037 0.251 0.000 0.644 271 A CB -0.663 18.552 19.000 0.357 0.000 0.805 271 A HN 0.429 nan 8.150 nan 0.000 0.449 272 L N -1.812 119.492 121.223 0.136 0.000 2.599 272 L HA 0.166 4.506 4.340 -0.001 0.000 0.230 272 L C 1.701 178.694 176.870 0.204 0.000 1.141 272 L CA 0.671 55.596 54.840 0.140 0.000 0.877 272 L CB 0.007 42.058 42.059 -0.014 0.000 1.009 272 L HN 0.605 nan 8.230 nan 0.000 0.447 273 G N -0.863 108.040 108.800 0.172 0.000 2.367 273 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.181 273 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.181 273 G C 0.398 175.373 174.900 0.125 0.000 1.000 273 G CA -0.205 44.985 45.100 0.150 0.000 0.693 273 G HN 0.355 nan 8.290 nan 0.000 0.480 274 A N 0.714 123.603 122.820 0.115 0.000 2.498 274 A HA 0.666 4.986 4.320 -0.001 0.000 0.239 274 A C 1.428 179.080 177.584 0.113 0.000 1.068 274 A CA 1.326 53.430 52.037 0.111 0.000 0.766 274 A CB 0.535 19.595 19.000 0.101 0.000 1.003 274 A HN 0.825 nan 8.150 nan 0.000 0.497 275 S N -0.216 115.554 115.700 0.116 0.000 2.486 275 S HA 0.141 4.611 4.470 -0.001 0.000 0.220 275 S C 0.348 175.030 174.600 0.137 0.000 1.011 275 S CA 0.504 58.771 58.200 0.111 0.000 0.921 275 S CB -0.294 62.962 63.200 0.095 0.000 0.785 275 S HN 0.848 nan 8.310 nan 0.000 0.517 276 C N 1.244 120.647 119.300 0.172 0.000 3.285 276 C HA 0.682 5.142 4.460 -0.001 0.000 0.325 276 C C -1.141 173.996 174.990 0.246 0.000 1.304 276 C CA -0.524 58.638 59.018 0.240 0.000 1.319 276 C CB 1.277 29.218 27.740 0.334 0.000 1.640 276 C HN 0.437 nan 8.230 nan 0.000 0.477 277 T N 0.812 115.489 114.554 0.205 0.000 2.900 277 T HA 0.785 5.134 4.350 -0.001 0.000 0.295 277 T C -0.269 174.233 174.700 -0.330 0.000 1.044 277 T CA -0.198 61.921 62.100 0.031 0.000 0.995 277 T CB 1.665 70.528 68.868 -0.008 0.000 1.072 277 T HN 1.348 nan 8.240 nan 0.000 0.473 278 G N 1.351 109.803 108.800 -0.581 0.000 2.400 278 G HA2 0.678 4.637 3.960 -0.001 0.000 0.333 278 G HA3 0.678 4.637 3.960 -0.001 0.000 0.333 278 G C -1.226 173.370 174.900 -0.506 0.000 1.143 278 G CA -0.953 43.428 45.100 -1.199 0.000 0.914 278 G HN 0.861 nan 8.290 nan 0.000 0.480 279 M N 1.215 120.577 119.600 -0.396 0.000 2.378 279 M HA 0.560 5.040 4.480 -0.001 0.000 0.289 279 M C 0.207 176.409 176.300 -0.163 0.000 1.136 279 M CA -0.644 54.472 55.300 -0.307 0.000 0.917 279 M CB 2.462 34.744 32.600 -0.530 0.000 1.669 279 M HN 0.665 nan 8.290 nan 0.000 0.461 280 A N 2.507 125.241 122.820 -0.142 0.000 1.949 280 A HA 0.533 4.852 4.320 -0.001 0.000 0.200 280 A C 1.500 179.065 177.584 -0.033 0.000 2.254 280 A CA 0.758 52.786 52.037 -0.014 0.000 1.206 280 A CB -1.324 17.685 19.000 0.016 0.000 1.110 280 A HN 0.953 nan 8.150 nan 0.000 0.628 281 G N -0.355 108.420 108.800 -0.041 0.000 2.783 281 G HA2 -0.431 3.529 3.960 -0.001 0.000 0.225 281 G HA3 -0.431 3.529 3.960 -0.001 0.000 0.225 281 G C 1.543 176.448 174.900 0.008 0.000 1.191 281 G CA 1.810 46.900 45.100 -0.017 0.000 0.774 281 G HN 0.744 nan 8.290 nan 0.000 0.632 282 H N -0.683 118.271 119.070 -0.193 0.000 2.352 282 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 282 H C 2.520 177.816 175.328 -0.054 0.000 1.097 282 H CA 1.616 57.551 56.048 -0.189 0.000 1.311 282 H CB -0.042 29.514 29.762 -0.343 0.000 1.377 282 H HN 0.389 nan 8.280 nan 0.000 0.504 283 F N 0.607 120.557 119.950 0.001 0.000 2.163 283 F HA -0.116 4.412 4.527 0.001 0.000 0.297 283 F C 2.618 178.379 175.800 -0.064 0.000 1.094 283 F CA 0.514 58.476 58.000 -0.064 0.000 1.290 283 F CB -0.928 38.054 39.000 -0.029 0.000 1.017 283 F HN 0.091 nan 8.300 nan 0.000 0.483 284 L N 0.024 121.336 121.223 0.148 0.000 2.012 284 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 284 L C 2.528 179.417 176.870 0.031 0.000 1.073 284 L CA 1.761 56.644 54.840 0.072 0.000 0.748 284 L CB -0.881 41.210 42.059 0.053 0.000 0.891 284 L HN 0.104 nan 8.230 nan 0.000 0.431 285 K N 0.782 121.191 120.400 0.014 0.000 2.057 285 K HA -0.189 4.130 4.320 -0.001 0.000 0.207 285 K C 2.181 178.764 176.600 -0.029 0.000 1.049 285 K CA 1.405 57.687 56.287 -0.009 0.000 0.931 285 K CB -0.107 32.387 32.500 -0.010 0.000 0.714 285 K HN 0.257 nan 8.250 nan 0.000 0.440 286 A N 1.463 124.251 122.820 -0.054 0.000 1.902 286 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 286 A C 2.055 179.622 177.584 -0.028 0.000 1.181 286 A CA 1.388 53.388 52.037 -0.061 0.000 0.623 286 A CB -0.593 18.363 19.000 -0.074 0.000 0.818 286 A HN 0.411 nan 8.150 nan 0.000 0.443 287 L N 0.525 121.742 121.223 -0.010 0.000 2.005 287 L HA -0.129 4.211 4.340 -0.001 0.000 0.207 287 L C 2.751 179.613 176.870 -0.014 0.000 1.072 287 L CA 3.112 57.943 54.840 -0.015 0.000 0.744 287 L CB -1.189 40.865 42.059 -0.009 0.000 0.895 287 L HN 0.555 nan 8.230 nan 0.000 0.433 288 T N -4.078 110.472 114.554 -0.008 0.000 2.833 288 T HA -0.133 4.216 4.350 -0.001 0.000 0.269 288 T C 1.534 176.229 174.700 -0.008 0.000 1.054 288 T CA 1.414 63.510 62.100 -0.006 0.000 1.135 288 T CB -0.520 68.347 68.868 -0.001 0.000 0.869 288 T HN 0.335 nan 8.240 nan 0.000 0.466 289 D N 1.078 121.471 120.400 -0.012 0.000 2.240 289 D HA 0.142 4.781 4.640 -0.001 0.000 0.206 289 D C 1.540 177.831 176.300 -0.014 0.000 0.963 289 D CA 0.766 54.758 54.000 -0.013 0.000 0.863 289 D CB 0.111 40.902 40.800 -0.015 0.000 0.973 289 D HN 0.459 nan 8.370 nan 0.000 0.501 290 S N -0.571 115.117 115.700 -0.019 0.000 2.819 290 S HA 0.491 4.961 4.470 -0.001 0.000 0.249 290 S C 0.791 175.378 174.600 -0.021 0.000 1.030 290 S CA -0.020 58.169 58.200 -0.019 0.000 1.052 290 S CB 1.618 64.805 63.200 -0.022 0.000 1.017 290 S HN 0.421 nan 8.310 nan 0.000 0.576 291 G N 2.568 111.356 108.800 -0.021 0.000 2.697 291 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.240 291 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.240 291 G C 0.331 175.211 174.900 -0.032 0.000 1.346 291 G CA 0.241 45.327 45.100 -0.023 0.000 0.887 291 G HN 0.322 nan 8.290 nan 0.000 0.569 292 E N -0.361 119.817 120.200 -0.036 0.000 2.085 292 E HA -0.140 4.209 4.350 -0.001 0.000 0.194 292 E C 2.320 178.891 176.600 -0.049 0.000 0.994 292 E CA 1.443 57.815 56.400 -0.048 0.000 0.801 292 E CB -0.073 29.598 29.700 -0.048 0.000 0.743 292 E HN 0.629 nan 8.360 nan 0.000 0.453 293 E N -0.127 120.051 120.200 -0.038 0.000 2.110 293 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 293 E C 2.102 178.681 176.600 -0.035 0.000 0.988 293 E CA 1.166 57.545 56.400 -0.034 0.000 0.804 293 E CB -0.132 29.553 29.700 -0.025 0.000 0.745 293 E HN 0.284 nan 8.360 nan 0.000 0.458 294 G N 1.162 109.942 108.800 -0.033 0.000 2.402 294 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.216 294 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.216 294 G C 1.484 176.360 174.900 -0.040 0.000 1.162 294 G CA 0.739 45.819 45.100 -0.032 0.000 0.777 294 G HN 0.299 nan 8.290 nan 0.000 0.539 295 L N 0.502 121.694 121.223 -0.050 0.000 2.017 295 L HA 0.094 4.434 4.340 -0.001 0.000 0.208 295 L C 2.671 179.477 176.870 -0.108 0.000 1.073 295 L CA 1.429 56.226 54.840 -0.071 0.000 0.745 295 L CB -0.592 41.414 42.059 -0.089 0.000 0.894 295 L HN 0.195 nan 8.230 nan 0.000 0.432 296 L N -0.592 120.573 121.223 -0.097 0.000 2.042 296 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 296 L C 2.588 179.420 176.870 -0.064 0.000 1.076 296 L CA 1.634 56.416 54.840 -0.096 0.000 0.749 296 L CB -0.464 41.552 42.059 -0.072 0.000 0.893 296 L HN 0.399 nan 8.230 nan 0.000 0.432 297 E N -0.584 119.592 120.200 -0.039 0.000 2.077 297 E HA -0.275 4.075 4.350 -0.001 0.000 0.193 297 E C 2.026 178.630 176.600 0.007 0.000 0.989 297 E CA 1.190 57.581 56.400 -0.015 0.000 0.800 297 E CB 0.022 29.715 29.700 -0.011 0.000 0.746 297 E HN 0.306 nan 8.360 nan 0.000 0.452 298 E N 1.158 121.366 120.200 0.012 0.000 2.106 298 E HA -0.141 4.209 4.350 -0.001 0.000 0.192 298 E C 1.812 178.504 176.600 0.153 0.000 0.984 298 E CA 0.924 57.373 56.400 0.081 0.000 0.806 298 E CB -0.164 29.576 29.700 0.067 0.000 0.750 298 E HN 0.250 nan 8.360 nan 0.000 0.458 299 I N 0.245 120.825 120.570 0.018 0.000 2.179 299 I HA -0.302 3.867 4.170 -0.001 0.000 0.242 299 I C 2.486 178.617 176.117 0.023 0.000 1.088 299 I CA 1.385 62.654 61.300 -0.051 0.000 1.357 299 I CB -0.318 37.515 38.000 -0.279 0.000 1.051 299 I HN 0.182 nan 8.210 nan 0.000 0.409 300 Q N 0.196 119.997 119.800 0.000 0.000 2.170 300 Q HA -0.189 4.151 4.340 -0.001 0.000 0.203 300 Q C 2.322 178.346 176.000 0.039 0.000 0.976 300 Q CA 1.142 56.952 55.803 0.012 0.000 0.858 300 Q CB -0.093 28.643 28.738 -0.002 0.000 0.907 300 Q HN 0.479 nan 8.270 nan 0.000 0.433 301 L N 0.834 122.092 121.223 0.057 0.000 2.005 301 L HA -0.161 4.179 4.340 -0.001 0.000 0.207 301 L C 2.162 179.082 176.870 0.083 0.000 1.072 301 L CA 1.659 56.539 54.840 0.068 0.000 0.744 301 L CB -0.677 41.429 42.059 0.080 0.000 0.895 301 L HN 0.328 nan 8.230 nan 0.000 0.433 302 I N -0.305 120.341 120.570 0.127 0.000 2.361 302 I HA -0.331 3.839 4.170 -0.001 0.000 0.251 302 I C 2.444 178.616 176.117 0.092 0.000 1.133 302 I CA 1.004 62.378 61.300 0.123 0.000 1.413 302 I CB 0.105 38.217 38.000 0.186 0.000 1.073 302 I HN 0.296 nan 8.210 nan 0.000 0.424 303 L N 0.264 121.539 121.223 0.087 0.000 2.056 303 L HA -0.166 4.174 4.340 -0.001 0.000 0.207 303 L C 2.556 179.452 176.870 0.044 0.000 1.078 303 L CA 0.981 55.858 54.840 0.062 0.000 0.749 303 L CB -0.731 41.357 42.059 0.049 0.000 0.901 303 L HN 0.222 nan 8.230 nan 0.000 0.433 304 E N 0.325 120.549 120.200 0.039 0.000 2.106 304 E HA -0.199 4.151 4.350 -0.001 0.000 0.192 304 E C 2.033 178.648 176.600 0.025 0.000 0.984 304 E CA 1.006 57.422 56.400 0.027 0.000 0.806 304 E CB -0.061 29.653 29.700 0.024 0.000 0.750 304 E HN 0.541 nan 8.360 nan 0.000 0.458 305 E N 0.498 120.718 120.200 0.033 0.000 2.106 305 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 305 E C 2.062 178.675 176.600 0.021 0.000 0.984 305 E CA 0.487 56.903 56.400 0.026 0.000 0.806 305 E CB -0.068 29.651 29.700 0.032 0.000 0.750 305 E HN 0.037 nan 8.360 nan 0.000 0.458 306 L N 1.564 122.804 121.223 0.029 0.000 2.056 306 L HA -0.159 4.181 4.340 -0.001 0.000 0.207 306 L C 1.726 178.601 176.870 0.008 0.000 1.078 306 L CA 1.841 56.696 54.840 0.024 0.000 0.749 306 L CB -0.112 41.971 42.059 0.039 0.000 0.901 306 L HN -0.126 nan 8.230 nan 0.000 0.433 307 K N -0.547 119.860 120.400 0.011 0.000 2.147 307 K HA -0.178 4.141 4.320 -0.001 0.000 0.205 307 K C 2.124 178.718 176.600 -0.009 0.000 1.049 307 K CA 1.721 58.009 56.287 0.002 0.000 0.936 307 K CB -0.417 32.088 32.500 0.007 0.000 0.722 307 K HN 0.402 nan 8.250 nan 0.000 0.446 308 L N 1.161 122.381 121.223 -0.005 0.000 2.017 308 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 308 L C 2.076 178.932 176.870 -0.025 0.000 1.073 308 L CA 1.363 56.198 54.840 -0.009 0.000 0.745 308 L CB -0.108 41.952 42.059 0.001 0.000 0.894 308 L HN 0.128 nan 8.230 nan 0.000 0.432 309 I N -0.573 119.978 120.570 -0.032 0.000 2.226 309 I HA -0.335 3.835 4.170 -0.001 0.000 0.245 309 I C 2.523 178.568 176.117 -0.121 0.000 1.100 309 I CA 1.624 62.882 61.300 -0.070 0.000 1.374 309 I CB -0.242 37.722 38.000 -0.059 0.000 1.057 309 I HN 0.331 nan 8.210 nan 0.000 0.413 310 M N -0.196 119.349 119.600 -0.093 0.000 2.159 310 M HA -0.181 4.299 4.480 -0.001 0.000 0.263 310 M C 2.330 178.581 176.300 -0.081 0.000 1.063 310 M CA 1.844 57.084 55.300 -0.100 0.000 1.110 310 M CB -0.643 31.925 32.600 -0.053 0.000 1.374 310 M HN 0.229 nan 8.290 nan 0.000 0.411 311 T N 0.384 114.905 114.554 -0.054 0.000 2.684 311 T HA -0.125 4.225 4.350 -0.001 0.000 0.267 311 T C 1.833 176.504 174.700 -0.050 0.000 1.036 311 T CA 1.461 63.536 62.100 -0.041 0.000 1.148 311 T CB -0.362 68.491 68.868 -0.024 0.000 0.863 311 T HN 0.146 nan 8.240 nan 0.000 0.436 312 V N 1.283 121.166 119.914 -0.051 0.000 2.490 312 V HA -0.058 4.062 4.120 -0.001 0.000 0.250 312 V C 2.217 178.263 176.094 -0.080 0.000 1.061 312 V CA 1.345 63.620 62.300 -0.042 0.000 1.064 312 V CB -0.545 31.269 31.823 -0.014 0.000 0.670 312 V HN 0.455 nan 8.190 nan 0.000 0.461 313 L N 0.052 121.198 121.223 -0.128 0.000 2.558 313 L HA 0.264 4.604 4.340 -0.001 0.000 0.225 313 L C 1.701 178.503 176.870 -0.114 0.000 1.128 313 L CA 0.785 55.526 54.840 -0.165 0.000 0.868 313 L CB -0.437 41.442 42.059 -0.301 0.000 1.006 313 L HN 0.530 nan 8.230 nan 0.000 0.454 314 G N 0.717 109.465 108.800 -0.087 0.000 2.198 314 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.260 314 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.260 314 G C 0.245 175.115 174.900 -0.050 0.000 1.025 314 G CA 0.193 45.257 45.100 -0.061 0.000 0.769 314 G HN 0.478 nan 8.290 nan 0.000 0.507 315 A N -0.218 122.566 122.820 -0.060 0.000 2.280 315 A HA 0.758 5.078 4.320 -0.001 0.000 0.320 315 A C 1.110 178.677 177.584 -0.027 0.000 1.366 315 A CA 0.449 52.461 52.037 -0.041 0.000 0.938 315 A CB 0.496 19.463 19.000 -0.056 0.000 1.157 315 A HN 0.459 nan 8.150 nan 0.000 0.536 316 R N 1.601 122.092 120.500 -0.015 0.000 2.119 316 R HA -0.017 4.323 4.340 -0.001 0.000 0.222 316 R C 0.771 177.071 176.300 0.000 0.000 1.088 316 R CA 1.801 57.897 56.100 -0.008 0.000 0.984 316 R CB 0.126 30.423 30.300 -0.005 0.000 0.884 316 R HN 0.802 nan 8.270 nan 0.000 0.447 317 T N -3.668 110.889 114.554 0.006 0.000 2.864 317 T HA 0.270 4.620 4.350 -0.001 0.000 0.289 317 T C 1.149 175.863 174.700 0.023 0.000 1.082 317 T CA -1.001 61.108 62.100 0.015 0.000 1.009 317 T CB 1.132 70.010 68.868 0.017 0.000 1.234 317 T HN -0.206 nan 8.240 nan 0.000 0.526 318 I N 0.887 121.477 120.570 0.034 0.000 2.286 318 I HA -0.077 4.092 4.170 -0.001 0.000 0.248 318 I C 3.013 179.160 176.117 0.050 0.000 1.115 318 I CA 1.844 63.172 61.300 0.048 0.000 1.392 318 I CB -1.950 36.084 38.000 0.057 0.000 1.065 318 I HN 0.908 nan 8.210 nan 0.000 0.418 319 A N 0.638 123.483 122.820 0.041 0.000 1.908 319 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 319 A C 2.003 179.610 177.584 0.039 0.000 1.181 319 A CA 2.013 54.073 52.037 0.039 0.000 0.627 319 A CB -0.579 18.438 19.000 0.028 0.000 0.818 319 A HN 0.359 nan 8.150 nan 0.000 0.445 320 D N -0.585 119.833 120.400 0.031 0.000 2.117 320 D HA -0.106 4.533 4.640 -0.001 0.000 0.198 320 D C 1.829 178.154 176.300 0.041 0.000 0.982 320 D CA 1.158 55.174 54.000 0.026 0.000 0.828 320 D CB -0.376 40.430 40.800 0.011 0.000 0.967 320 D HN 0.350 nan 8.370 nan 0.000 0.464 321 L N 1.122 122.372 121.223 0.045 0.000 2.083 321 L HA -0.135 4.205 4.340 -0.001 0.000 0.209 321 L C 1.893 178.843 176.870 0.134 0.000 1.083 321 L CA 1.614 56.496 54.840 0.070 0.000 0.752 321 L CB -0.527 41.568 42.059 0.060 0.000 0.899 321 L HN -0.031 nan 8.230 nan 0.000 0.433 322 Q N -0.595 119.272 119.800 0.112 0.000 2.500 322 Q HA -0.149 4.191 4.340 -0.001 0.000 0.213 322 Q C 0.988 177.060 176.000 0.121 0.000 0.974 322 Q CA 0.973 56.852 55.803 0.127 0.000 0.918 322 Q CB 0.024 28.819 28.738 0.095 0.000 0.980 322 Q HN 0.523 nan 8.270 nan 0.000 0.505 323 K N -0.433 120.029 120.400 0.102 0.000 2.469 323 K HA 0.283 4.603 4.320 -0.001 0.000 0.204 323 K C -0.338 176.329 176.600 0.111 0.000 1.047 323 K CA -0.296 56.038 56.287 0.079 0.000 1.072 323 K CB 1.248 33.772 32.500 0.039 0.000 0.863 323 K HN -0.030 nan 8.250 nan 0.000 0.530 324 A N 3.050 125.972 122.820 0.171 0.000 2.492 324 A HA 0.224 4.543 4.320 -0.001 0.000 0.254 324 A C -2.390 175.354 177.584 0.268 0.000 1.091 324 A CA -1.020 51.139 52.037 0.202 0.000 0.768 324 A CB -0.249 18.895 19.000 0.240 0.000 1.028 324 A HN -0.038 nan 8.150 nan 0.000 0.498 325 P HA 0.348 nan 4.420 nan 0.000 0.265 325 P C -0.851 176.600 177.300 0.251 0.000 1.193 325 P CA 0.322 63.538 63.100 0.194 0.000 0.765 325 P CB 0.484 32.262 31.700 0.129 0.000 0.823 326 L N 0.880 122.221 121.223 0.197 0.000 2.671 326 L HA 0.759 5.099 4.340 -0.001 0.000 0.259 326 L C -1.384 175.529 176.870 0.071 0.000 1.021 326 L CA -1.073 53.824 54.840 0.096 0.000 0.871 326 L CB 1.310 43.319 42.059 -0.082 0.000 1.472 326 L HN -0.006 nan 8.230 nan 0.000 0.410 327 V N 1.824 121.743 119.914 0.008 0.000 2.495 327 V HA 0.566 4.686 4.120 -0.001 0.000 0.298 327 V C -0.148 175.927 176.094 -0.032 0.000 1.031 327 V CA -0.294 62.016 62.300 0.017 0.000 0.871 327 V CB 1.664 33.499 31.823 0.020 0.000 0.988 327 V HN 0.654 nan 8.190 nan 0.000 0.432 328 I N 5.734 126.305 120.570 0.002 0.000 2.359 328 I HA 0.535 4.704 4.170 -0.001 0.000 0.294 328 I C 0.194 176.354 176.117 0.071 0.000 0.987 328 I CA -0.284 61.016 61.300 -0.001 0.000 1.225 328 I CB 1.327 39.318 38.000 -0.015 0.000 1.366 328 I HN 0.758 nan 8.210 nan 0.000 0.466 329 K N 3.879 124.301 120.400 0.037 0.000 2.197 329 K HA 0.862 5.182 4.320 -0.001 0.000 0.247 329 K C 0.411 177.058 176.600 0.079 0.000 1.077 329 K CA -0.491 55.806 56.287 0.016 0.000 0.882 329 K CB 0.933 33.408 32.500 -0.042 0.000 1.396 329 K HN 0.639 nan 8.250 nan 0.000 0.482 330 G N 0.810 109.641 108.800 0.051 0.000 2.574 330 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.282 330 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.282 330 G C 0.650 175.638 174.900 0.146 0.000 1.257 330 G CA 0.716 45.859 45.100 0.073 0.000 0.956 330 G HN 0.801 nan 8.290 nan 0.000 0.560 331 E N -0.611 119.655 120.200 0.110 0.000 2.118 331 E HA -0.109 4.241 4.350 -0.001 0.000 0.195 331 E C 2.833 179.554 176.600 0.201 0.000 0.992 331 E CA 1.685 58.176 56.400 0.152 0.000 0.804 331 E CB -0.304 29.448 29.700 0.087 0.000 0.741 331 E HN 0.525 nan 8.360 nan 0.000 0.458 332 T N 0.216 114.845 114.554 0.126 0.000 2.746 332 T HA -0.189 4.161 4.350 -0.001 0.000 0.267 332 T C 1.704 176.501 174.700 0.162 0.000 1.039 332 T CA 1.216 63.379 62.100 0.105 0.000 1.142 332 T CB -0.329 68.547 68.868 0.012 0.000 0.866 332 T HN 0.327 nan 8.240 nan 0.000 0.444 333 H N 0.755 119.876 119.070 0.084 0.000 2.321 333 H HA -0.140 4.415 4.556 -0.001 0.000 0.300 333 H C 2.300 177.689 175.328 0.103 0.000 1.087 333 H CA 1.841 57.934 56.048 0.075 0.000 1.319 333 H CB -0.476 29.319 29.762 0.054 0.000 1.379 333 H HN 0.459 nan 8.280 nan 0.000 0.501 334 H N 0.063 119.241 119.070 0.180 0.000 2.321 334 H HA -0.178 4.379 4.556 0.001 0.000 0.300 334 H C 2.458 177.818 175.328 0.054 0.000 1.087 334 H CA 1.708 57.824 56.048 0.114 0.000 1.319 334 H CB -0.652 29.193 29.762 0.139 0.000 1.379 334 H HN 0.546 nan 8.280 nan 0.000 0.501 335 W N 1.877 123.177 121.300 0.001 0.000 2.333 335 W HA -0.215 4.444 4.660 -0.001 0.000 0.316 335 W C 2.152 178.593 176.519 -0.131 0.000 1.215 335 W CA 1.207 58.524 57.345 -0.046 0.000 1.278 335 W CB -0.741 28.722 29.460 0.006 0.000 1.154 335 W HN 0.220 nan 8.180 nan 0.000 0.486 336 L N 0.474 121.775 121.223 0.129 0.000 2.046 336 L HA -0.249 4.090 4.340 -0.001 0.000 0.208 336 L C 2.512 179.271 176.870 -0.185 0.000 1.077 336 L CA 1.974 56.820 54.840 0.010 0.000 0.747 336 L CB -1.335 40.740 42.059 0.027 0.000 0.896 336 L HN -0.103 nan 8.230 nan 0.000 0.432 337 T N -1.059 113.312 114.554 -0.304 0.000 2.708 337 T HA -0.156 4.193 4.350 -0.001 0.000 0.266 337 T C 1.795 176.313 174.700 -0.303 0.000 1.037 337 T CA 1.119 63.028 62.100 -0.318 0.000 1.146 337 T CB -0.129 68.510 68.868 -0.381 0.000 0.865 337 T HN 0.261 nan 8.240 nan 0.000 0.435 338 E N 1.043 120.995 120.200 -0.414 0.000 2.153 338 E HA -0.029 4.321 4.350 -0.001 0.000 0.194 338 E C 2.238 178.630 176.600 -0.346 0.000 0.988 338 E CA 0.673 56.839 56.400 -0.390 0.000 0.811 338 E CB -0.130 29.283 29.700 -0.479 0.000 0.746 338 E HN 0.282 nan 8.360 nan 0.000 0.466 339 R N -0.307 119.958 120.500 -0.392 0.000 2.323 339 R HA 0.037 4.377 4.340 -0.001 0.000 0.198 339 R C 1.055 177.251 176.300 -0.173 0.000 0.988 339 R CA 0.672 56.585 56.100 -0.312 0.000 1.041 339 R CB -0.077 30.018 30.300 -0.342 0.000 0.926 339 R HN 0.278 nan 8.270 nan 0.000 0.476 340 G N 0.728 109.431 108.800 -0.161 0.000 2.143 340 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.248 340 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.248 340 G C 0.084 174.940 174.900 -0.074 0.000 0.991 340 G CA 0.235 45.270 45.100 -0.108 0.000 0.689 340 G HN 0.164 nan 8.290 nan 0.000 0.522 341 V N 0.595 120.470 119.914 -0.065 0.000 2.432 341 V HA 0.303 4.423 4.120 -0.001 0.000 0.275 341 V C 0.865 176.952 176.094 -0.011 0.000 1.043 341 V CA -0.397 61.895 62.300 -0.013 0.000 0.925 341 V CB 1.497 33.343 31.823 0.037 0.000 0.985 341 V HN 0.487 nan 8.190 nan 0.000 0.466 342 N N 2.863 121.569 118.700 0.010 0.000 2.452 342 N HA 0.039 4.778 4.740 -0.001 0.000 0.266 342 N C 1.222 176.790 175.510 0.096 0.000 1.175 342 N CA 0.414 53.477 53.050 0.021 0.000 0.945 342 N CB 0.921 39.410 38.487 0.003 0.000 1.063 342 N HN 0.866 nan 8.380 nan 0.000 0.472 343 T N -0.954 113.654 114.554 0.090 0.000 3.039 343 T HA -0.071 4.278 4.350 -0.001 0.000 0.250 343 T C 1.948 176.785 174.700 0.228 0.000 1.052 343 T CA 0.688 62.898 62.100 0.184 0.000 1.125 343 T CB -0.368 68.553 68.868 0.087 0.000 0.908 343 T HN 0.485 nan 8.240 nan 0.000 0.473 344 S N 2.777 118.566 115.700 0.147 0.000 2.419 344 S HA -0.150 4.320 4.470 -0.001 0.000 0.233 344 S C 2.284 176.942 174.600 0.097 0.000 1.016 344 S CA 1.292 59.565 58.200 0.122 0.000 0.974 344 S CB -1.109 62.141 63.200 0.084 0.000 0.786 344 S HN 0.740 nan 8.310 nan 0.000 0.492 345 S N 0.372 116.107 115.700 0.059 0.000 2.419 345 S HA -0.106 4.364 4.470 -0.001 0.000 0.233 345 S C 1.560 176.128 174.600 -0.053 0.000 1.016 345 S CA 0.758 58.942 58.200 -0.027 0.000 0.974 345 S CB -1.006 62.132 63.200 -0.103 0.000 0.786 345 S HN 0.603 nan 8.310 nan 0.000 0.492 346 Y N 2.464 122.781 120.300 0.029 0.000 2.373 346 Y HA 0.038 4.589 4.550 0.001 0.000 0.293 346 Y C 2.829 178.754 175.900 0.042 0.000 1.129 346 Y CA 1.220 59.340 58.100 0.034 0.000 1.226 346 Y CB -0.201 38.275 38.460 0.027 0.000 1.000 346 Y HN 0.326 nan 8.280 nan 0.000 0.549 347 S N -1.532 114.278 115.700 0.184 0.000 2.470 347 S HA -0.016 4.453 4.470 -0.001 0.000 0.222 347 S C 1.672 176.322 174.600 0.084 0.000 1.024 347 S CA 0.773 59.049 58.200 0.126 0.000 0.931 347 S CB -0.038 63.227 63.200 0.107 0.000 0.791 347 S HN 0.172 nan 8.310 nan 0.000 0.513 348 V N 2.927 122.878 119.914 0.061 0.000 3.647 348 V HA 0.129 4.249 4.120 -0.001 0.000 0.279 348 V C 1.214 177.322 176.094 0.023 0.000 1.314 348 V CA 0.003 62.325 62.300 0.037 0.000 1.125 348 V CB -0.888 30.951 31.823 0.026 0.000 0.907 348 V HN 0.454 nan 8.190 nan 0.000 0.434 349 R N 0.000 120.512 120.500 0.021 0.000 2.786 349 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 349 R CA 0.000 56.102 56.100 0.004 0.000 0.921 349 R CB 0.000 30.286 30.300 -0.024 0.000 0.687 349 R HN 0.000 nan 8.270 nan 0.000 0.535