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 1mw8_1_X DATA FIRST_RESID 2 DATA SEQUENCE GKALVIVESP AKAKTINKYL GSDYVVKSSV GHIRDLPTSG XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX DERGALVNRM GVDPWHNWEA HYEVLPGKEK VVSELKQLAE DATA SEQUENCE KADHIYLATD LDREGEAIAW HLREVIGGDD ARYSRVVFNE ITKNAIRQAF DATA SEQUENCE NKPGELNIDR VNAQQARRFM DRVVGYMVSP LLWKKIARGL SAGRVQSVAV DATA SEQUENCE RLVVEREREI KAFVPEEFWE VDASTTTPSG EALALQVTHQ NDKPFRPVNK DATA SEQUENCE EQTQAAVSLL EKARYSVLER EDKPTTSKPG APFITSTLQQ AASTRLGFGV DATA SEQUENCE KKTMMMAQRL YEAGYITYMR TDSTNLSQDA VNMVRGYISD NFGKKYLPES DATA SEQUENCE PNQYASXXXX XEAREAIRPS DVNVMAESLK DMEADAQKLY QLIWRQFVAC DATA SEQUENCE QMTPAKYDST TLTVGAGDFR LKARGRILRF DGWTKVMPAX XXXXEDRILP DATA SEQUENCE AVNKGDALTL VELTPAQHFT KPPARFSEAS LVKELEKRGI GRPSTYASII DATA SEQUENCE STIQDRGYVR VENRRFYAEK MGEIVTDRLE ENFRELMNYD FTAQMENNLD DATA SEQUENCE QVANHEAEWK AVLDHFFSDF TQQLDKAEKD PEEGGMRPNQ M 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.868 174.900 -0.054 0.000 0.946 2 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 3 K N 0.486 120.855 120.400 -0.052 0.000 2.187 3 K HA 0.728 5.047 4.320 -0.002 0.000 0.247 3 K C 0.717 177.296 176.600 -0.036 0.000 1.019 3 K CA 0.379 56.622 56.287 -0.074 0.000 0.893 3 K CB 0.973 33.447 32.500 -0.044 0.000 1.025 3 K HN 0.879 nan 8.250 nan 0.000 0.500 4 A N 0.941 123.737 122.820 -0.039 0.000 2.337 4 A HA 0.619 4.937 4.320 -0.002 0.000 0.331 4 A C -1.363 176.340 177.584 0.200 0.000 1.137 4 A CA -0.693 51.423 52.037 0.130 0.000 0.807 4 A CB 0.729 19.896 19.000 0.277 0.000 1.250 4 A HN 0.487 nan 8.150 nan 0.000 0.468 5 L N 2.482 123.835 121.223 0.217 0.000 2.264 5 L HA 0.613 4.952 4.340 -0.002 0.000 0.289 5 L C -0.859 176.191 176.870 0.300 0.000 1.044 5 L CA -0.059 54.894 54.840 0.189 0.000 0.807 5 L CB 1.378 43.490 42.059 0.089 0.000 1.192 5 L HN 0.371 nan 8.230 nan 0.000 0.425 6 V N 7.044 127.126 119.914 0.280 0.000 2.384 6 V HA 0.468 4.586 4.120 -0.002 0.000 0.287 6 V C 0.073 176.285 176.094 0.197 0.000 1.020 6 V CA -0.421 62.063 62.300 0.306 0.000 0.850 6 V CB 1.374 33.358 31.823 0.268 0.000 0.987 6 V HN 0.599 nan 8.190 nan 0.000 0.436 7 I N 5.979 126.663 120.570 0.189 0.000 2.404 7 I HA 0.671 4.840 4.170 -0.002 0.000 0.293 7 I C -0.079 176.113 176.117 0.125 0.000 0.992 7 I CA -0.707 60.671 61.300 0.130 0.000 1.149 7 I CB 1.897 39.962 38.000 0.108 0.000 1.315 7 I HN 0.540 nan 8.210 nan 0.000 0.446 8 V N 1.655 121.629 119.914 0.100 0.000 3.155 8 V HA 0.530 4.649 4.120 -0.002 0.000 0.313 8 V C 0.390 176.524 176.094 0.068 0.000 1.162 8 V CA -0.549 61.812 62.300 0.100 0.000 1.048 8 V CB 1.753 33.645 31.823 0.114 0.000 1.092 8 V HN 0.699 nan 8.190 nan 0.000 0.447 9 E N 1.320 121.562 120.200 0.070 0.000 2.112 9 E HA 0.106 4.455 4.350 -0.002 0.000 0.190 9 E C 0.802 177.438 176.600 0.060 0.000 0.979 9 E CA 1.357 57.790 56.400 0.055 0.000 0.814 9 E CB -0.003 29.738 29.700 0.068 0.000 0.762 9 E HN 0.956 nan 8.360 nan 0.000 0.460 10 S N -1.390 114.349 115.700 0.064 0.000 2.570 10 S HA 0.381 4.850 4.470 -0.002 0.000 0.286 10 S C -2.408 172.212 174.600 0.032 0.000 1.099 10 S CA -1.617 56.614 58.200 0.052 0.000 0.913 10 S CB 2.059 65.297 63.200 0.063 0.000 1.085 10 S HN -0.294 nan 8.310 nan 0.000 0.480 11 P HA -0.013 nan 4.420 nan 0.000 0.216 11 P C 1.539 178.834 177.300 -0.009 0.000 1.150 11 P CA 1.860 64.963 63.100 0.006 0.000 0.837 11 P CB -0.177 31.526 31.700 0.005 0.000 0.786 12 A N 0.051 122.868 122.820 -0.005 0.000 1.902 12 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 12 A C 2.313 179.868 177.584 -0.048 0.000 1.181 12 A CA 1.951 53.973 52.037 -0.025 0.000 0.623 12 A CB -1.181 17.812 19.000 -0.012 0.000 0.818 12 A HN 0.139 nan 8.150 nan 0.000 0.443 13 K N -0.340 120.045 120.400 -0.024 0.000 2.057 13 K HA -0.027 4.291 4.320 -0.002 0.000 0.206 13 K C 2.147 178.724 176.600 -0.038 0.000 1.050 13 K CA 1.137 57.403 56.287 -0.036 0.000 0.935 13 K CB -0.343 32.175 32.500 0.029 0.000 0.715 13 K HN 0.341 nan 8.250 nan 0.000 0.439 14 A N 1.896 124.705 122.820 -0.018 0.000 1.883 14 A HA -0.259 4.059 4.320 -0.002 0.000 0.217 14 A C 2.072 179.614 177.584 -0.071 0.000 1.186 14 A CA 2.056 54.077 52.037 -0.027 0.000 0.624 14 A CB -0.658 18.337 19.000 -0.009 0.000 0.822 14 A HN 0.433 nan 8.150 nan 0.000 0.444 15 K N -1.036 119.318 120.400 -0.077 0.000 2.001 15 K HA -0.186 4.133 4.320 -0.002 0.000 0.214 15 K C 2.082 178.582 176.600 -0.165 0.000 1.050 15 K CA 2.159 58.381 56.287 -0.108 0.000 0.934 15 K CB -0.513 31.931 32.500 -0.092 0.000 0.718 15 K HN 0.468 nan 8.250 nan 0.000 0.443 16 T N 1.785 116.238 114.554 -0.168 0.000 2.652 16 T HA -0.171 4.178 4.350 -0.002 0.000 0.267 16 T C 1.845 176.395 174.700 -0.250 0.000 1.039 16 T CA 1.583 63.553 62.100 -0.218 0.000 1.153 16 T CB -0.251 68.508 68.868 -0.182 0.000 0.863 16 T HN 0.335 nan 8.240 nan 0.000 0.428 17 I N 1.391 121.859 120.570 -0.170 0.000 2.361 17 I HA -0.193 3.976 4.170 -0.002 0.000 0.251 17 I C 2.274 178.250 176.117 -0.235 0.000 1.133 17 I CA 1.229 62.432 61.300 -0.161 0.000 1.413 17 I CB -0.143 37.773 38.000 -0.140 0.000 1.073 17 I HN 0.139 nan 8.210 nan 0.000 0.424 18 N N 1.305 119.871 118.700 -0.223 0.000 2.364 18 N HA -0.206 4.533 4.740 -0.002 0.000 0.183 18 N C 1.678 177.015 175.510 -0.288 0.000 1.022 18 N CA 1.281 54.201 53.050 -0.216 0.000 0.883 18 N CB -0.088 38.310 38.487 -0.148 0.000 0.965 18 N HN 0.291 nan 8.380 nan 0.000 0.438 19 K N -1.004 119.129 120.400 -0.446 0.000 2.209 19 K HA -0.126 4.192 4.320 -0.002 0.000 0.204 19 K C 0.274 176.481 176.600 -0.654 0.000 1.048 19 K CA 0.970 56.881 56.287 -0.627 0.000 0.940 19 K CB -0.030 31.889 32.500 -0.969 0.000 0.729 19 K HN 0.407 nan 8.250 nan 0.000 0.451 20 Y N -0.131 120.046 120.300 -0.206 0.000 2.584 20 Y HA 0.296 4.845 4.550 -0.002 0.000 0.254 20 Y C 0.015 175.716 175.900 -0.331 0.000 1.177 20 Y CA -0.326 57.633 58.100 -0.235 0.000 1.216 20 Y CB 0.417 38.729 38.460 -0.247 0.000 1.172 20 Y HN -0.187 nan 8.280 nan 0.000 0.529 21 L N 0.271 121.341 121.223 -0.254 0.000 2.349 21 L HA 0.623 4.962 4.340 -0.002 0.000 0.278 21 L C 0.934 177.734 176.870 -0.116 0.000 0.996 21 L CA -0.940 53.678 54.840 -0.369 0.000 0.825 21 L CB 1.576 43.299 42.059 -0.561 0.000 1.243 21 L HN 0.240 nan 8.230 nan 0.000 0.412 22 G N 0.930 109.740 108.800 0.016 0.000 2.647 22 G HA2 0.057 4.015 3.960 -0.002 0.000 0.271 22 G HA3 0.057 4.015 3.960 -0.002 0.000 0.271 22 G C 1.068 176.026 174.900 0.097 0.000 1.300 22 G CA 0.218 45.361 45.100 0.072 0.000 0.997 22 G HN 0.763 nan 8.290 nan 0.000 0.533 23 S N -0.803 114.916 115.700 0.030 0.000 2.419 23 S HA -0.124 4.344 4.470 -0.002 0.000 0.235 23 S C 1.339 175.926 174.600 -0.023 0.000 1.019 23 S CA 1.555 59.756 58.200 0.002 0.000 0.982 23 S CB -0.067 63.124 63.200 -0.014 0.000 0.789 23 S HN 0.552 nan 8.310 nan 0.000 0.490 24 D N 0.377 120.732 120.400 -0.076 0.000 2.378 24 D HA 0.066 4.704 4.640 -0.002 0.000 0.227 24 D C -0.620 175.454 176.300 -0.376 0.000 1.012 24 D CA 0.651 54.507 54.000 -0.240 0.000 0.905 24 D CB -0.003 40.588 40.800 -0.348 0.000 0.895 24 D HN 0.517 nan 8.370 nan 0.000 0.532 25 Y N -0.292 119.975 120.300 -0.054 0.000 2.393 25 Y HA 0.376 4.925 4.550 -0.002 0.000 0.341 25 Y C 0.104 175.981 175.900 -0.038 0.000 0.988 25 Y CA -0.946 57.124 58.100 -0.050 0.000 1.078 25 Y CB 1.984 40.357 38.460 -0.146 0.000 1.203 25 Y HN -0.404 nan 8.280 nan 0.000 0.453 26 V N 4.734 124.733 119.914 0.142 0.000 2.384 26 V HA 0.396 4.515 4.120 -0.002 0.000 0.287 26 V C -0.469 175.681 176.094 0.094 0.000 1.020 26 V CA -0.860 61.490 62.300 0.084 0.000 0.850 26 V CB 1.419 33.274 31.823 0.054 0.000 0.987 26 V HN 0.546 nan 8.190 nan 0.000 0.436 27 V N 5.120 125.066 119.914 0.054 0.000 2.439 27 V HA 0.633 4.752 4.120 -0.002 0.000 0.282 27 V C -0.103 176.014 176.094 0.039 0.000 1.039 27 V CA -0.606 61.723 62.300 0.047 0.000 0.913 27 V CB 1.685 33.508 31.823 0.000 0.000 0.983 27 V HN 0.875 nan 8.190 nan 0.000 0.460 28 K N 2.919 123.351 120.400 0.053 0.000 2.498 28 K HA 0.615 4.933 4.320 -0.002 0.000 0.254 28 K C -0.414 176.214 176.600 0.046 0.000 0.933 28 K CA -0.263 56.049 56.287 0.041 0.000 0.806 28 K CB 2.201 34.725 32.500 0.041 0.000 1.301 28 K HN 0.813 nan 8.250 nan 0.000 0.432 29 S N 1.152 116.873 115.700 0.035 0.000 2.654 29 S HA 0.318 4.787 4.470 -0.002 0.000 0.283 29 S C 0.444 175.064 174.600 0.033 0.000 1.180 29 S CA 0.020 58.242 58.200 0.038 0.000 1.021 29 S CB 1.408 64.628 63.200 0.033 0.000 1.018 29 S HN 0.711 nan 8.310 nan 0.000 0.532 30 S N 0.550 116.269 115.700 0.032 0.000 2.556 30 S HA 0.166 4.635 4.470 -0.002 0.000 0.216 30 S C 0.471 175.087 174.600 0.027 0.000 0.970 30 S CA 0.087 58.301 58.200 0.023 0.000 0.912 30 S CB -0.728 62.478 63.200 0.011 0.000 0.790 30 S HN 1.441 nan 8.310 nan 0.000 0.504 31 V N 1.520 121.454 119.914 0.033 0.000 5.949 31 V HA -0.045 4.074 4.120 -0.002 0.000 0.287 31 V C 1.209 177.335 176.094 0.054 0.000 0.603 31 V CA 0.683 63.007 62.300 0.040 0.000 0.608 31 V CB -2.550 29.292 31.823 0.032 0.000 0.259 31 V HN 1.434 nan 8.190 nan 0.000 0.742 32 G N -0.053 108.786 108.800 0.065 0.000 2.615 32 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.218 32 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.218 32 G C -0.486 174.471 174.900 0.095 0.000 1.339 32 G CA 0.176 45.345 45.100 0.114 0.000 0.884 32 G HN 1.184 nan 8.290 nan 0.000 0.559 33 H N -0.779 118.288 119.070 -0.004 0.000 2.897 33 H HA 0.455 5.009 4.556 -0.002 0.000 0.347 33 H C 1.601 176.901 175.328 -0.046 0.000 1.068 33 H CA 0.796 56.823 56.048 -0.035 0.000 1.426 33 H CB 0.737 30.470 29.762 -0.049 0.000 1.410 33 H HN 0.459 nan 8.280 nan 0.000 0.597 34 I N 0.915 121.485 120.570 0.000 0.000 3.939 34 I HA 0.131 4.299 4.170 -0.002 0.000 0.313 34 I C 0.666 176.751 176.117 -0.053 0.000 1.274 34 I CA 0.317 61.604 61.300 -0.021 0.000 1.301 34 I CB 0.407 38.386 38.000 -0.036 0.000 1.105 34 I HN 0.361 nan 8.210 nan 0.000 0.427 35 R N 0.347 120.754 120.500 -0.154 0.000 2.651 35 R HA 0.382 4.720 4.340 -0.002 0.000 0.278 35 R C -1.770 174.366 176.300 -0.272 0.000 1.010 35 R CA -0.425 55.554 56.100 -0.201 0.000 0.896 35 R CB 2.132 32.274 30.300 -0.264 0.000 1.211 35 R HN -0.125 nan 8.270 nan 0.000 0.456 36 D N 1.736 122.137 120.400 0.002 0.000 2.779 36 D HA 0.293 4.931 4.640 -0.002 0.000 0.331 36 D C -0.919 175.567 176.300 0.311 0.000 1.331 36 D CA -0.544 53.549 54.000 0.156 0.000 0.866 36 D CB 1.132 41.978 40.800 0.076 0.000 1.409 36 D HN 0.358 nan 8.370 nan 0.000 0.486 37 L N 1.216 122.598 121.223 0.264 0.000 2.482 37 L HA 0.274 4.613 4.340 -0.002 0.000 0.273 37 L C -1.658 175.260 176.870 0.080 0.000 1.228 37 L CA -1.207 53.702 54.840 0.114 0.000 0.827 37 L CB -0.036 42.025 42.059 0.003 0.000 1.099 37 L HN 0.338 nan 8.230 nan 0.000 0.494 38 P HA -0.124 nan 4.420 nan 0.000 0.266 38 P C 0.567 177.914 177.300 0.078 0.000 1.180 38 P CA 0.443 63.583 63.100 0.065 0.000 0.765 38 P CB 0.457 32.190 31.700 0.056 0.000 0.806 39 T N 0.402 115.003 114.554 0.079 0.000 2.995 39 T HA -0.069 4.280 4.350 -0.002 0.000 0.269 39 T C 0.962 175.731 174.700 0.115 0.000 1.091 39 T CA 1.514 63.664 62.100 0.084 0.000 1.128 39 T CB -0.548 68.357 68.868 0.061 0.000 0.891 39 T HN 0.514 nan 8.240 nan 0.000 0.492 40 S N -1.473 114.299 115.700 0.120 0.000 2.659 40 S HA -0.100 4.369 4.470 -0.002 0.000 0.264 40 S C 0.720 175.380 174.600 0.100 0.000 1.310 40 S CA 0.483 58.775 58.200 0.152 0.000 1.262 40 S CB -2.049 61.309 63.200 0.263 0.000 1.548 40 S HN 0.928 nan 8.310 nan 0.000 0.657 63 E N 1.378 121.548 120.200 -0.050 0.000 2.072 63 E HA -0.004 4.344 4.350 -0.002 0.000 0.190 63 E C 2.152 178.721 176.600 -0.052 0.000 0.982 63 E CA 1.236 57.615 56.400 -0.035 0.000 0.803 63 E CB -0.368 29.314 29.700 -0.030 0.000 0.755 63 E HN 0.237 nan 8.360 nan 0.000 0.453 64 R N 0.748 121.172 120.500 -0.126 0.000 2.066 64 R HA -0.022 4.317 4.340 -0.002 0.000 0.232 64 R C 2.464 178.693 176.300 -0.119 0.000 1.131 64 R CA 1.593 57.564 56.100 -0.215 0.000 0.955 64 R CB -0.764 29.264 30.300 -0.454 0.000 0.851 64 R HN 0.349 nan 8.270 nan 0.000 0.432 65 G N -0.063 108.674 108.800 -0.104 0.000 2.442 65 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.219 65 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.219 65 G C 1.486 176.372 174.900 -0.024 0.000 1.141 65 G CA 0.835 45.895 45.100 -0.067 0.000 0.763 65 G HN 0.494 nan 8.290 nan 0.000 0.554 66 A N 0.383 123.198 122.820 -0.010 0.000 1.898 66 A HA 0.135 4.454 4.320 -0.002 0.000 0.216 66 A C 2.346 179.966 177.584 0.060 0.000 1.181 66 A CA 1.256 53.305 52.037 0.020 0.000 0.620 66 A CB -0.436 18.579 19.000 0.024 0.000 0.819 66 A HN 0.352 nan 8.150 nan 0.000 0.442 67 L N -0.050 121.220 121.223 0.079 0.000 2.017 67 L HA -0.154 4.184 4.340 -0.002 0.000 0.208 67 L C 2.470 179.437 176.870 0.163 0.000 1.073 67 L CA 1.774 56.704 54.840 0.149 0.000 0.745 67 L CB -0.361 41.812 42.059 0.190 0.000 0.894 67 L HN 0.276 nan 8.230 nan 0.000 0.432 68 V N 0.402 120.398 119.914 0.135 0.000 2.343 68 V HA -0.322 3.797 4.120 -0.002 0.000 0.247 68 V C 2.121 178.244 176.094 0.049 0.000 1.051 68 V CA 2.263 64.629 62.300 0.110 0.000 1.036 68 V CB -0.834 31.041 31.823 0.088 0.000 0.654 68 V HN 0.559 nan 8.190 nan 0.000 0.451 69 N N -0.168 118.546 118.700 0.024 0.000 2.104 69 N HA -0.197 4.541 4.740 -0.002 0.000 0.190 69 N C 1.990 177.520 175.510 0.034 0.000 1.024 69 N CA 1.342 54.386 53.050 -0.009 0.000 0.853 69 N CB -0.158 38.318 38.487 -0.018 0.000 1.008 69 N HN 0.506 nan 8.380 nan 0.000 0.424 70 R N 0.637 121.195 120.500 0.096 0.000 2.066 70 R HA 0.007 4.346 4.340 -0.002 0.000 0.232 70 R C 2.203 178.606 176.300 0.171 0.000 1.131 70 R CA 1.030 57.237 56.100 0.179 0.000 0.955 70 R CB -0.339 30.115 30.300 0.257 0.000 0.851 70 R HN 0.305 nan 8.270 nan 0.000 0.432 71 M N -0.335 119.328 119.600 0.105 0.000 2.132 71 M HA -0.010 4.469 4.480 -0.002 0.000 0.263 71 M C 1.384 177.590 176.300 -0.156 0.000 1.065 71 M CA 1.727 56.972 55.300 -0.093 0.000 1.122 71 M CB -0.152 32.425 32.600 -0.039 0.000 1.365 71 M HN 0.595 nan 8.290 nan 0.000 0.411 72 G N 0.819 109.573 108.800 -0.078 0.000 2.157 72 G HA2 -0.200 3.758 3.960 -0.002 0.000 0.248 72 G HA3 -0.200 3.758 3.960 -0.002 0.000 0.248 72 G C 0.087 174.875 174.900 -0.187 0.000 0.979 72 G CA 0.216 45.267 45.100 -0.081 0.000 0.650 72 G HN 0.609 nan 8.290 nan 0.000 0.529 73 V N -3.331 116.444 119.914 -0.232 0.000 2.925 73 V HA 0.846 4.965 4.120 -0.002 0.000 0.311 73 V C -1.270 174.692 176.094 -0.219 0.000 1.104 73 V CA -1.063 61.028 62.300 -0.350 0.000 0.954 73 V CB 2.475 33.892 31.823 -0.677 0.000 1.022 73 V HN 0.086 nan 8.190 nan 0.000 0.427 74 D N 3.818 124.071 120.400 -0.244 0.000 2.462 74 D HA 0.528 5.167 4.640 -0.002 0.000 0.249 74 D C -2.044 173.834 176.300 -0.703 0.000 1.117 74 D CA -1.970 51.881 54.000 -0.247 0.000 0.900 74 D CB 2.346 43.103 40.800 -0.072 0.000 1.039 74 D HN 0.367 nan 8.370 nan 0.000 0.516 75 P HA -0.030 nan 4.420 nan 0.000 0.220 75 P C 1.206 177.585 177.300 -1.535 0.000 1.148 75 P CA 0.767 62.448 63.100 -2.365 0.000 0.803 75 P CB 0.167 30.087 31.700 -2.968 0.000 0.782 76 W N -1.947 119.034 121.300 -0.531 0.000 3.003 76 W HA 0.081 4.739 4.660 -0.002 0.000 0.257 76 W C 0.335 176.706 176.519 -0.246 0.000 1.308 76 W CA 0.508 57.709 57.345 -0.241 0.000 1.529 76 W CB -0.658 28.787 29.460 -0.025 0.000 1.115 76 W HN 0.191 nan 8.180 nan 0.000 0.659 77 H N 0.369 119.337 119.070 -0.169 0.000 2.474 77 H HA 0.153 4.707 4.556 -0.002 0.000 0.250 77 H C 0.399 175.604 175.328 -0.204 0.000 1.307 77 H CA -0.368 55.605 56.048 -0.125 0.000 1.058 77 H CB -0.801 28.934 29.762 -0.045 0.000 1.693 77 H HN 0.006 nan 8.280 nan 0.000 0.552 78 N N 1.042 119.582 118.700 -0.266 0.000 2.716 78 N HA -0.252 4.487 4.740 -0.002 0.000 0.250 78 N C -0.777 174.690 175.510 -0.072 0.000 1.033 78 N CA 0.615 53.553 53.050 -0.187 0.000 0.727 78 N CB -0.527 37.940 38.487 -0.033 0.000 0.950 78 N HN 0.767 nan 8.380 nan 0.000 0.541 79 W N -1.469 119.762 121.300 -0.115 0.000 3.750 79 W HA -0.218 4.441 4.660 -0.002 0.000 0.329 79 W C 0.559 177.086 176.519 0.013 0.000 1.247 79 W CA 0.554 57.846 57.345 -0.088 0.000 0.698 79 W CB -1.959 27.422 29.460 -0.132 0.000 2.324 79 W HN 0.289 nan 8.180 nan 0.000 1.357 80 E N 1.381 121.625 120.200 0.073 0.000 2.452 80 E HA 0.358 4.706 4.350 -0.002 0.000 0.261 80 E C 0.498 177.047 176.600 -0.086 0.000 0.987 80 E CA 1.002 57.418 56.400 0.026 0.000 0.926 80 E CB 0.659 30.337 29.700 -0.037 0.000 0.934 80 E HN 0.200 nan 8.360 nan 0.000 0.452 81 A N 5.194 127.936 122.820 -0.129 0.000 2.384 81 A HA 0.468 4.786 4.320 -0.002 0.000 0.312 81 A C -1.146 176.175 177.584 -0.438 0.000 1.113 81 A CA -0.653 51.203 52.037 -0.303 0.000 0.779 81 A CB 1.221 20.036 19.000 -0.308 0.000 1.307 81 A HN 0.756 nan 8.150 nan 0.000 0.436 82 H N 1.364 120.315 119.070 -0.199 0.000 2.645 82 H HA 0.257 4.812 4.556 -0.002 0.000 0.257 82 H C -1.415 173.878 175.328 -0.057 0.000 1.269 82 H CA 0.006 56.010 56.048 -0.072 0.000 1.409 82 H CB 0.272 30.008 29.762 -0.044 0.000 1.434 82 H HN 0.581 nan 8.280 nan 0.000 0.505 83 Y N 1.423 121.834 120.300 0.185 0.000 2.346 83 Y HA 0.137 4.685 4.550 -0.002 0.000 0.330 83 Y C 0.959 176.929 175.900 0.118 0.000 1.178 83 Y CA 0.245 58.446 58.100 0.169 0.000 1.331 83 Y CB 0.961 39.557 38.460 0.227 0.000 1.253 83 Y HN 0.435 nan 8.280 nan 0.000 0.529 84 E N 1.121 121.474 120.200 0.254 0.000 2.293 84 E HA 0.412 4.760 4.350 -0.002 0.000 0.270 84 E C -1.249 175.412 176.600 0.101 0.000 0.879 84 E CA -1.095 55.393 56.400 0.147 0.000 0.756 84 E CB 2.537 32.302 29.700 0.108 0.000 1.208 84 E HN 0.254 nan 8.360 nan 0.000 0.428 85 V N 3.324 123.278 119.914 0.066 0.000 2.673 85 V HA -0.036 4.083 4.120 -0.002 0.000 0.303 85 V C 0.559 176.674 176.094 0.036 0.000 1.046 85 V CA 0.222 62.543 62.300 0.035 0.000 1.126 85 V CB 0.128 31.966 31.823 0.025 0.000 0.934 85 V HN 0.543 nan 8.190 nan 0.000 0.487 86 L N 6.804 128.043 121.223 0.027 0.000 2.456 86 L HA 0.198 4.537 4.340 -0.002 0.000 0.272 86 L C -1.939 174.948 176.870 0.028 0.000 1.189 86 L CA -1.474 53.384 54.840 0.031 0.000 0.846 86 L CB 0.332 42.409 42.059 0.030 0.000 1.111 86 L HN 0.476 nan 8.230 nan 0.000 0.475 87 P HA -0.052 nan 4.420 nan 0.000 0.258 87 P C 0.679 177.993 177.300 0.022 0.000 1.172 87 P CA 0.974 64.089 63.100 0.025 0.000 0.762 87 P CB 0.386 32.101 31.700 0.025 0.000 0.764 88 G N 3.054 111.865 108.800 0.019 0.000 2.159 88 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.256 88 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.256 88 G C 0.998 175.908 174.900 0.017 0.000 0.977 88 G CA -0.074 45.036 45.100 0.017 0.000 0.652 88 G HN 0.481 nan 8.290 nan 0.000 0.531 89 K N 0.689 121.100 120.400 0.019 0.000 2.374 89 K HA 0.100 4.419 4.320 -0.002 0.000 0.196 89 K C 2.242 178.850 176.600 0.014 0.000 1.023 89 K CA 0.814 57.111 56.287 0.017 0.000 1.103 89 K CB 0.080 32.591 32.500 0.018 0.000 0.848 89 K HN 0.732 nan 8.250 nan 0.000 0.528 90 E N 1.395 121.604 120.200 0.014 0.000 2.114 90 E HA -0.279 4.069 4.350 -0.002 0.000 0.199 90 E C 1.757 178.364 176.600 0.011 0.000 1.008 90 E CA 1.383 57.790 56.400 0.013 0.000 0.810 90 E CB -0.250 29.458 29.700 0.014 0.000 0.739 90 E HN 0.219 nan 8.360 nan 0.000 0.456 91 K N 0.851 121.258 120.400 0.012 0.000 2.097 91 K HA -0.070 4.249 4.320 -0.002 0.000 0.205 91 K C 2.284 178.890 176.600 0.011 0.000 1.050 91 K CA 1.218 57.511 56.287 0.011 0.000 0.938 91 K CB 0.122 32.628 32.500 0.010 0.000 0.718 91 K HN 0.044 nan 8.250 nan 0.000 0.442 92 V N 0.499 120.420 119.914 0.012 0.000 2.427 92 V HA -0.193 3.926 4.120 -0.002 0.000 0.248 92 V C 2.236 178.338 176.094 0.012 0.000 1.051 92 V CA 1.250 63.558 62.300 0.013 0.000 1.048 92 V CB -0.110 31.722 31.823 0.015 0.000 0.666 92 V HN 0.126 nan 8.190 nan 0.000 0.456 93 V N 0.122 120.042 119.914 0.010 0.000 2.287 93 V HA -0.269 3.849 4.120 -0.002 0.000 0.248 93 V C 2.603 178.702 176.094 0.009 0.000 1.053 93 V CA 2.471 64.775 62.300 0.007 0.000 1.027 93 V CB -0.745 31.081 31.823 0.004 0.000 0.646 93 V HN 0.565 nan 8.190 nan 0.000 0.447 94 S N -0.625 115.080 115.700 0.009 0.000 2.356 94 S HA -0.250 4.219 4.470 -0.002 0.000 0.223 94 S C 1.931 176.537 174.600 0.010 0.000 1.032 94 S CA 1.757 59.962 58.200 0.009 0.000 1.005 94 S CB -0.337 62.868 63.200 0.009 0.000 0.867 94 S HN 0.685 nan 8.310 nan 0.000 0.449 95 E N 0.754 120.961 120.200 0.011 0.000 2.097 95 E HA -0.160 4.189 4.350 -0.002 0.000 0.196 95 E C 2.050 178.659 176.600 0.015 0.000 1.000 95 E CA 1.108 57.515 56.400 0.012 0.000 0.804 95 E CB -0.280 29.428 29.700 0.013 0.000 0.740 95 E HN 0.398 nan 8.360 nan 0.000 0.454 96 L N 0.640 121.873 121.223 0.017 0.000 2.027 96 L HA -0.190 4.149 4.340 -0.002 0.000 0.206 96 L C 2.381 179.263 176.870 0.021 0.000 1.074 96 L CA 1.248 56.102 54.840 0.022 0.000 0.745 96 L CB -0.226 41.847 42.059 0.024 0.000 0.898 96 L HN 0.018 nan 8.230 nan 0.000 0.433 97 K N -0.120 120.290 120.400 0.016 0.000 2.063 97 K HA -0.265 4.054 4.320 -0.002 0.000 0.208 97 K C 2.106 178.711 176.600 0.010 0.000 1.048 97 K CA 1.801 58.097 56.287 0.014 0.000 0.928 97 K CB -0.165 32.341 32.500 0.011 0.000 0.713 97 K HN 0.310 nan 8.250 nan 0.000 0.442 98 Q N 0.958 120.764 119.800 0.009 0.000 2.124 98 Q HA -0.153 4.186 4.340 -0.002 0.000 0.202 98 Q C 1.812 177.816 176.000 0.006 0.000 0.977 98 Q CA 1.441 57.248 55.803 0.006 0.000 0.850 98 Q CB -0.328 28.413 28.738 0.007 0.000 0.901 98 Q HN 0.113 nan 8.270 nan 0.000 0.429 99 L N 0.225 121.453 121.223 0.009 0.000 2.131 99 L HA 0.245 4.584 4.340 -0.002 0.000 0.206 99 L C 2.331 179.204 176.870 0.005 0.000 1.087 99 L CA 1.638 56.484 54.840 0.011 0.000 0.767 99 L CB -1.314 40.756 42.059 0.019 0.000 0.917 99 L HN 0.384 nan 8.230 nan 0.000 0.441 100 A N -0.997 121.825 122.820 0.003 0.000 1.940 100 A HA -0.188 4.130 4.320 -0.002 0.000 0.219 100 A C 2.150 179.717 177.584 -0.027 0.000 1.176 100 A CA 1.451 53.477 52.037 -0.017 0.000 0.631 100 A CB -0.399 18.598 19.000 -0.006 0.000 0.814 100 A HN 0.383 nan 8.150 nan 0.000 0.446 101 E N 0.688 120.880 120.200 -0.013 0.000 2.021 101 E HA -0.177 4.172 4.350 -0.002 0.000 0.200 101 E C 1.269 177.859 176.600 -0.016 0.000 1.015 101 E CA 1.394 57.786 56.400 -0.014 0.000 0.824 101 E CB -0.385 29.312 29.700 -0.006 0.000 0.762 101 E HN 0.659 nan 8.360 nan 0.000 0.454 102 K N 0.451 120.845 120.400 -0.010 0.000 2.743 102 K HA 0.226 4.545 4.320 -0.002 0.000 0.219 102 K C 0.130 176.724 176.600 -0.009 0.000 1.003 102 K CA 0.088 56.370 56.287 -0.008 0.000 1.156 102 K CB 0.051 32.548 32.500 -0.004 0.000 0.932 102 K HN -0.021 nan 8.250 nan 0.000 0.490 103 A N 0.637 123.448 122.820 -0.016 0.000 2.413 103 A HA 0.344 4.663 4.320 -0.002 0.000 0.307 103 A C -0.396 177.176 177.584 -0.020 0.000 1.087 103 A CA -0.792 51.238 52.037 -0.012 0.000 0.750 103 A CB 1.197 20.192 19.000 -0.009 0.000 1.296 103 A HN 0.044 nan 8.150 nan 0.000 0.423 104 D N -0.546 119.855 120.400 0.002 0.000 2.360 104 D HA 0.187 4.826 4.640 -0.002 0.000 0.210 104 D C -0.446 175.896 176.300 0.069 0.000 1.047 104 D CA 1.241 55.248 54.000 0.011 0.000 0.854 104 D CB 0.292 41.094 40.800 0.004 0.000 0.936 104 D HN 0.576 nan 8.370 nan 0.000 0.514 105 H N -0.909 118.101 119.070 -0.101 0.000 3.094 105 H HA 0.402 4.957 4.556 -0.002 0.000 0.346 105 H C -1.572 173.646 175.328 -0.183 0.000 1.238 105 H CA -0.530 55.404 56.048 -0.191 0.000 1.209 105 H CB 1.133 30.781 29.762 -0.191 0.000 1.911 105 H HN -0.259 nan 8.280 nan 0.000 0.540 106 I N 4.362 124.505 120.570 -0.713 0.000 2.389 106 I HA 0.229 4.397 4.170 -0.002 0.000 0.288 106 I C -0.928 174.947 176.117 -0.403 0.000 0.999 106 I CA -0.678 60.372 61.300 -0.417 0.000 1.129 106 I CB 1.129 38.813 38.000 -0.527 0.000 1.288 106 I HN 0.461 nan 8.210 nan 0.000 0.444 107 Y N 6.238 126.559 120.300 0.034 0.000 2.335 107 Y HA 0.444 4.993 4.550 -0.002 0.000 0.339 107 Y C -0.064 175.897 175.900 0.102 0.000 0.987 107 Y CA -0.612 57.545 58.100 0.096 0.000 1.140 107 Y CB 1.302 39.914 38.460 0.255 0.000 1.173 107 Y HN 0.352 nan 8.280 nan 0.000 0.486 108 L N 4.246 125.579 121.223 0.183 0.000 2.282 108 L HA 0.455 4.794 4.340 -0.002 0.000 0.287 108 L C 0.513 177.450 176.870 0.111 0.000 1.075 108 L CA -0.436 54.482 54.840 0.129 0.000 0.839 108 L CB 0.686 42.786 42.059 0.069 0.000 1.219 108 L HN 0.785 nan 8.230 nan 0.000 0.434 109 A N 2.109 125.026 122.820 0.162 0.000 3.159 109 A HA 0.338 4.657 4.320 -0.002 0.000 0.301 109 A C 0.807 178.484 177.584 0.155 0.000 1.271 109 A CA -0.477 51.693 52.037 0.222 0.000 0.998 109 A CB -0.466 18.758 19.000 0.373 0.000 1.101 109 A HN 0.651 nan 8.150 nan 0.000 0.610 110 T N -2.029 112.539 114.554 0.024 0.000 2.754 110 T HA 0.316 4.665 4.350 -0.002 0.000 0.286 110 T C -0.083 174.513 174.700 -0.174 0.000 0.997 110 T CA -0.608 61.474 62.100 -0.030 0.000 0.982 110 T CB 0.506 69.341 68.868 -0.054 0.000 1.027 110 T HN 0.299 nan 8.240 nan 0.000 0.529 111 D N 0.593 120.893 120.400 -0.168 0.000 2.390 111 D HA 0.092 4.731 4.640 -0.002 0.000 0.236 111 D C 1.470 177.479 176.300 -0.485 0.000 1.189 111 D CA -0.344 53.424 54.000 -0.387 0.000 0.887 111 D CB 0.482 41.128 40.800 -0.256 0.000 1.198 111 D HN 0.604 nan 8.370 nan 0.000 0.444 112 L N -0.728 120.047 121.223 -0.747 0.000 2.478 112 L HA 0.087 4.425 4.340 -0.002 0.000 0.223 112 L C 0.624 177.313 176.870 -0.302 0.000 1.140 112 L CA 0.493 55.024 54.840 -0.515 0.000 0.842 112 L CB -0.783 40.961 42.059 -0.524 0.000 0.953 112 L HN 0.172 nan 8.230 nan 0.000 0.452 113 D N -0.419 119.844 120.400 -0.229 0.000 2.433 113 D HA 0.053 4.692 4.640 -0.002 0.000 0.255 113 D C 1.083 177.332 176.300 -0.084 0.000 1.226 113 D CA -0.430 53.528 54.000 -0.069 0.000 1.015 113 D CB 0.521 41.364 40.800 0.071 0.000 1.091 113 D HN 0.041 nan 8.370 nan 0.000 0.527 114 R N -0.833 119.626 120.500 -0.068 0.000 2.096 114 R HA -0.158 4.181 4.340 -0.002 0.000 0.235 114 R C 1.866 178.117 176.300 -0.081 0.000 1.127 114 R CA 1.539 57.583 56.100 -0.094 0.000 0.968 114 R CB -0.262 29.977 30.300 -0.100 0.000 0.861 114 R HN 0.549 nan 8.270 nan 0.000 0.440 115 E N 0.224 120.401 120.200 -0.039 0.000 2.077 115 E HA -0.123 4.226 4.350 -0.002 0.000 0.193 115 E C 1.930 178.516 176.600 -0.024 0.000 0.989 115 E CA 1.681 58.082 56.400 0.001 0.000 0.800 115 E CB -0.494 29.240 29.700 0.055 0.000 0.746 115 E HN 0.354 nan 8.360 nan 0.000 0.452 116 G N -0.024 108.748 108.800 -0.048 0.000 2.422 116 G HA2 -0.313 3.645 3.960 -0.002 0.000 0.218 116 G HA3 -0.313 3.645 3.960 -0.002 0.000 0.218 116 G C 1.641 176.487 174.900 -0.090 0.000 1.146 116 G CA 0.932 45.983 45.100 -0.083 0.000 0.769 116 G HN 0.339 nan 8.290 nan 0.000 0.547 117 E N 0.701 120.841 120.200 -0.101 0.000 2.077 117 E HA 0.031 4.379 4.350 -0.002 0.000 0.193 117 E C 2.722 179.279 176.600 -0.072 0.000 0.989 117 E CA 1.329 57.667 56.400 -0.104 0.000 0.800 117 E CB -0.421 29.197 29.700 -0.137 0.000 0.746 117 E HN 0.305 nan 8.360 nan 0.000 0.452 118 A N 0.243 123.021 122.820 -0.070 0.000 1.930 118 A HA -0.120 4.198 4.320 -0.002 0.000 0.217 118 A C 2.272 179.933 177.584 0.128 0.000 1.175 118 A CA 1.292 53.324 52.037 -0.008 0.000 0.627 118 A CB -0.616 18.377 19.000 -0.011 0.000 0.815 118 A HN 0.325 nan 8.150 nan 0.000 0.443 119 I N -0.214 120.375 120.570 0.032 0.000 2.226 119 I HA -0.290 3.879 4.170 -0.002 0.000 0.245 119 I C 2.968 179.078 176.117 -0.011 0.000 1.100 119 I CA 1.037 62.318 61.300 -0.031 0.000 1.374 119 I CB -0.302 37.572 38.000 -0.210 0.000 1.057 119 I HN 0.362 nan 8.210 nan 0.000 0.413 120 A N 0.082 122.889 122.820 -0.022 0.000 1.908 120 A HA -0.280 4.038 4.320 -0.002 0.000 0.218 120 A C 2.096 179.647 177.584 -0.055 0.000 1.181 120 A CA 1.651 53.669 52.037 -0.033 0.000 0.627 120 A CB -1.180 17.799 19.000 -0.034 0.000 0.818 120 A HN 0.668 nan 8.150 nan 0.000 0.445 121 W N 0.333 121.490 121.300 -0.237 0.000 2.355 121 W HA -0.206 4.452 4.660 -0.002 0.000 0.309 121 W C 2.110 178.424 176.519 -0.343 0.000 1.206 121 W CA 2.150 59.300 57.345 -0.326 0.000 1.284 121 W CB -0.694 28.529 29.460 -0.395 0.000 1.145 121 W HN 0.574 nan 8.180 nan 0.000 0.502 122 H N -0.322 118.567 119.070 -0.302 0.000 2.352 122 H HA -0.207 4.348 4.556 -0.002 0.000 0.299 122 H C 2.298 177.383 175.328 -0.405 0.000 1.097 122 H CA 2.570 58.320 56.048 -0.496 0.000 1.311 122 H CB -0.529 29.061 29.762 -0.288 0.000 1.377 122 H HN 0.144 nan 8.280 nan 0.000 0.504 123 L N -0.058 121.071 121.223 -0.157 0.000 2.017 123 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 123 L C 2.703 179.432 176.870 -0.235 0.000 1.073 123 L CA 1.374 56.132 54.840 -0.136 0.000 0.745 123 L CB -0.357 41.664 42.059 -0.064 0.000 0.894 123 L HN 0.235 nan 8.230 nan 0.000 0.432 124 R N -0.060 120.190 120.500 -0.416 0.000 2.081 124 R HA -0.169 4.169 4.340 -0.002 0.000 0.235 124 R C 2.218 178.193 176.300 -0.541 0.000 1.131 124 R CA 1.338 57.009 56.100 -0.716 0.000 0.960 124 R CB 0.018 29.769 30.300 -0.915 0.000 0.856 124 R HN 0.310 nan 8.270 nan 0.000 0.436 125 E N 0.220 120.058 120.200 -0.603 0.000 2.072 125 E HA -0.146 4.203 4.350 -0.002 0.000 0.191 125 E C 2.089 178.515 176.600 -0.290 0.000 0.985 125 E CA 1.556 57.642 56.400 -0.524 0.000 0.801 125 E CB -0.394 28.805 29.700 -0.835 0.000 0.750 125 E HN 0.402 nan 8.360 nan 0.000 0.452 126 V N -0.746 119.025 119.914 -0.238 0.000 2.427 126 V HA -0.138 3.981 4.120 -0.002 0.000 0.248 126 V C 2.238 178.292 176.094 -0.067 0.000 1.051 126 V CA 1.256 63.484 62.300 -0.119 0.000 1.048 126 V CB -0.585 31.189 31.823 -0.083 0.000 0.666 126 V HN 0.096 nan 8.190 nan 0.000 0.456 127 I N 1.150 121.688 120.570 -0.053 0.000 2.406 127 I HA 0.324 4.492 4.170 -0.002 0.000 0.249 127 I C 1.663 177.807 176.117 0.046 0.000 1.122 127 I CA 1.046 62.362 61.300 0.026 0.000 1.431 127 I CB -0.875 37.192 38.000 0.112 0.000 1.087 127 I HN 0.672 nan 8.210 nan 0.000 0.424 128 G N 0.452 109.264 108.800 0.020 0.000 2.693 128 G HA2 0.154 4.113 3.960 -0.002 0.000 0.226 128 G HA3 0.154 4.113 3.960 -0.002 0.000 0.226 128 G C 0.158 175.142 174.900 0.141 0.000 1.354 128 G CA -0.448 44.672 45.100 0.033 0.000 0.873 128 G HN 1.120 nan 8.290 nan 0.000 0.562 129 G N -1.408 107.448 108.800 0.095 0.000 2.655 129 G HA2 0.382 4.341 3.960 -0.002 0.000 0.680 129 G HA3 0.382 4.341 3.960 -0.002 0.000 0.680 129 G C -0.437 174.537 174.900 0.124 0.000 1.302 129 G CA 0.758 45.918 45.100 0.100 0.000 0.872 129 G HN 1.681 nan 8.290 nan 0.000 0.540 130 D N -0.036 120.416 120.400 0.088 0.000 2.389 130 D HA 0.232 4.871 4.640 -0.002 0.000 0.247 130 D C 1.199 177.593 176.300 0.156 0.000 1.128 130 D CA -0.160 53.891 54.000 0.086 0.000 0.884 130 D CB 0.758 41.587 40.800 0.050 0.000 1.194 130 D HN 0.295 nan 8.370 nan 0.000 0.441 131 D N 2.874 123.353 120.400 0.132 0.000 2.271 131 D HA -0.151 4.488 4.640 -0.002 0.000 0.207 131 D C 1.560 177.963 176.300 0.172 0.000 0.983 131 D CA 0.802 54.898 54.000 0.160 0.000 0.878 131 D CB -0.058 40.780 40.800 0.064 0.000 0.920 131 D HN 0.499 nan 8.370 nan 0.000 0.479 132 A N 0.567 123.452 122.820 0.108 0.000 2.172 132 A HA -0.107 4.212 4.320 -0.002 0.000 0.216 132 A C 2.038 179.672 177.584 0.083 0.000 1.154 132 A CA 0.525 52.616 52.037 0.090 0.000 0.701 132 A CB -0.229 18.808 19.000 0.062 0.000 0.789 132 A HN 0.088 nan 8.150 nan 0.000 0.465 133 R N -1.567 118.922 120.500 -0.018 0.000 2.189 133 R HA -0.006 4.333 4.340 -0.002 0.000 0.218 133 R C -0.471 175.361 176.300 -0.779 0.000 1.074 133 R CA 0.542 56.462 56.100 -0.300 0.000 0.991 133 R CB -0.153 29.862 30.300 -0.474 0.000 0.883 133 R HN 0.617 nan 8.270 nan 0.000 0.457 134 Y N -0.550 119.548 120.300 -0.336 0.000 2.420 134 Y HA 0.288 4.837 4.550 -0.002 0.000 0.334 134 Y C 0.323 176.024 175.900 -0.331 0.000 1.094 134 Y CA -0.535 57.316 58.100 -0.416 0.000 1.126 134 Y CB 2.021 40.355 38.460 -0.211 0.000 1.217 134 Y HN -0.266 nan 8.280 nan 0.000 0.462 135 S N 2.200 117.779 115.700 -0.202 0.000 2.548 135 S HA 0.517 4.986 4.470 -0.002 0.000 0.286 135 S C -1.284 173.316 174.600 -0.000 0.000 1.098 135 S CA -0.953 57.209 58.200 -0.062 0.000 0.930 135 S CB 1.785 64.939 63.200 -0.078 0.000 1.070 135 S HN 0.450 nan 8.310 nan 0.000 0.480 136 R N 2.757 123.263 120.500 0.011 0.000 2.310 136 R HA 0.505 4.844 4.340 -0.002 0.000 0.324 136 R C -0.952 175.331 176.300 -0.029 0.000 0.955 136 R CA -0.464 55.632 56.100 -0.006 0.000 0.830 136 R CB 0.609 30.891 30.300 -0.031 0.000 1.154 136 R HN 0.624 nan 8.270 nan 0.000 0.458 137 V N 1.747 121.630 119.914 -0.052 0.000 2.612 137 V HA 0.736 4.854 4.120 -0.002 0.000 0.301 137 V C -0.254 175.795 176.094 -0.075 0.000 1.046 137 V CA -0.716 61.516 62.300 -0.114 0.000 0.946 137 V CB 1.984 33.559 31.823 -0.414 0.000 1.003 137 V HN 0.304 nan 8.190 nan 0.000 0.459 138 V N 5.250 125.134 119.914 -0.050 0.000 2.709 138 V HA 0.814 4.932 4.120 -0.002 0.000 0.308 138 V C -0.636 175.447 176.094 -0.019 0.000 1.062 138 V CA -0.344 61.842 62.300 -0.190 0.000 0.901 138 V CB 1.459 33.190 31.823 -0.152 0.000 1.003 138 V HN 1.103 nan 8.190 nan 0.000 0.425 139 F N 1.438 121.358 119.950 -0.049 0.000 2.678 139 F HA 0.573 5.098 4.527 -0.002 0.000 0.308 139 F C -0.007 175.796 175.800 0.005 0.000 1.118 139 F CA -1.134 56.862 58.000 -0.007 0.000 0.959 139 F CB 1.382 40.398 39.000 0.027 0.000 1.305 139 F HN 0.398 nan 8.300 nan 0.000 0.443 140 N N -0.767 118.062 118.700 0.215 0.000 2.205 140 N HA 0.178 4.917 4.740 -0.002 0.000 0.201 140 N C -0.851 174.887 175.510 0.378 0.000 1.128 140 N CA 0.103 53.265 53.050 0.187 0.000 0.867 140 N CB 0.308 38.864 38.487 0.114 0.000 0.996 140 N HN 0.879 nan 8.380 nan 0.000 0.503 141 E N -0.264 120.204 120.200 0.447 0.000 2.407 141 E HA 0.312 4.661 4.350 -0.002 0.000 0.279 141 E C -1.375 175.344 176.600 0.197 0.000 1.012 141 E CA -0.915 55.707 56.400 0.370 0.000 0.800 141 E CB 0.970 30.796 29.700 0.209 0.000 1.276 141 E HN -0.003 nan 8.360 nan 0.000 0.452 142 I N 2.399 122.987 120.570 0.030 0.000 2.316 142 I HA 0.256 4.424 4.170 -0.002 0.000 0.286 142 I C -0.223 175.813 176.117 -0.133 0.000 1.107 142 I CA -0.263 60.957 61.300 -0.132 0.000 1.219 142 I CB 0.358 38.263 38.000 -0.158 0.000 1.455 142 I HN 0.623 nan 8.210 nan 0.000 0.498 143 T N -0.092 114.260 114.554 -0.336 0.000 2.887 143 T HA 0.329 4.678 4.350 -0.002 0.000 0.292 143 T C 0.828 174.872 174.700 -1.093 0.000 1.087 143 T CA -0.888 60.831 62.100 -0.635 0.000 1.009 143 T CB 2.648 71.346 68.868 -0.284 0.000 1.203 143 T HN 0.463 nan 8.240 nan 0.000 0.518 144 K N 0.602 120.207 120.400 -1.325 0.000 2.020 144 K HA -0.239 4.080 4.320 -0.002 0.000 0.212 144 K C 1.977 178.338 176.600 -0.399 0.000 1.050 144 K CA 1.947 57.716 56.287 -0.863 0.000 0.929 144 K CB -0.368 31.908 32.500 -0.374 0.000 0.714 144 K HN 0.617 nan 8.250 nan 0.000 0.443 145 N N 0.472 119.006 118.700 -0.275 0.000 2.166 145 N HA -0.129 4.609 4.740 -0.002 0.000 0.186 145 N C 1.620 177.066 175.510 -0.107 0.000 1.019 145 N CA 1.499 54.465 53.050 -0.140 0.000 0.856 145 N CB -0.143 38.290 38.487 -0.090 0.000 0.993 145 N HN 0.369 nan 8.380 nan 0.000 0.426 146 A N 1.042 123.781 122.820 -0.135 0.000 1.929 146 A HA -0.012 4.306 4.320 -0.002 0.000 0.216 146 A C 2.172 179.718 177.584 -0.062 0.000 1.176 146 A CA 0.684 52.687 52.037 -0.057 0.000 0.628 146 A CB -0.329 18.657 19.000 -0.023 0.000 0.816 146 A HN 0.255 nan 8.150 nan 0.000 0.444 147 I N -0.122 120.339 120.570 -0.182 0.000 2.315 147 I HA -0.156 4.013 4.170 -0.002 0.000 0.248 147 I C 2.476 178.601 176.117 0.014 0.000 1.117 147 I CA 1.510 62.729 61.300 -0.134 0.000 1.404 147 I CB -1.201 36.639 38.000 -0.265 0.000 1.071 147 I HN 0.477 nan 8.210 nan 0.000 0.419 148 R N 1.072 121.536 120.500 -0.060 0.000 2.070 148 R HA -0.189 4.150 4.340 -0.002 0.000 0.233 148 R C 2.219 178.555 176.300 0.060 0.000 1.137 148 R CA 1.564 57.657 56.100 -0.011 0.000 0.945 148 R CB -0.148 30.130 30.300 -0.038 0.000 0.845 148 R HN 0.403 nan 8.270 nan 0.000 0.430 149 Q N -0.196 119.630 119.800 0.043 0.000 2.096 149 Q HA -0.155 4.183 4.340 -0.002 0.000 0.204 149 Q C 2.192 178.244 176.000 0.087 0.000 0.982 149 Q CA 1.678 57.516 55.803 0.058 0.000 0.850 149 Q CB -0.164 28.601 28.738 0.044 0.000 0.901 149 Q HN 0.496 nan 8.270 nan 0.000 0.422 150 A N 0.264 123.154 122.820 0.117 0.000 1.902 150 A HA -0.158 4.161 4.320 -0.002 0.000 0.217 150 A C 1.635 179.229 177.584 0.017 0.000 1.181 150 A CA 1.270 53.370 52.037 0.104 0.000 0.623 150 A CB -0.580 18.539 19.000 0.198 0.000 0.818 150 A HN 0.307 nan 8.150 nan 0.000 0.443 151 F N -0.316 119.627 119.950 -0.010 0.000 2.664 151 F HA 0.058 4.583 4.527 -0.002 0.000 0.296 151 F C 2.113 177.941 175.800 0.046 0.000 1.125 151 F CA 0.678 58.666 58.000 -0.019 0.000 1.444 151 F CB -0.085 38.803 39.000 -0.188 0.000 1.114 151 F HN 0.281 nan 8.300 nan 0.000 0.576 152 N N 0.507 119.314 118.700 0.178 0.000 2.409 152 N HA -0.104 4.634 4.740 -0.002 0.000 0.179 152 N C 0.212 175.782 175.510 0.100 0.000 1.032 152 N CA 1.031 54.156 53.050 0.125 0.000 0.898 152 N CB 0.175 38.714 38.487 0.086 0.000 0.971 152 N HN -0.025 nan 8.380 nan 0.000 0.441 153 K N 1.307 121.758 120.400 0.084 0.000 2.992 153 K HA 0.358 4.677 4.320 -0.002 0.000 0.178 153 K C -2.711 173.917 176.600 0.046 0.000 1.122 153 K CA -1.386 54.937 56.287 0.060 0.000 0.926 153 K CB 1.858 34.384 32.500 0.043 0.000 1.121 153 K HN 0.124 nan 8.250 nan 0.000 0.610 154 P HA 0.266 nan 4.420 nan 0.000 0.285 154 P C 0.319 177.645 177.300 0.044 0.000 1.259 154 P CA -0.213 62.921 63.100 0.057 0.000 0.794 154 P CB 1.443 33.251 31.700 0.179 0.000 0.940 155 G N 1.524 110.333 108.800 0.015 0.000 2.671 155 G HA2 0.506 4.465 3.960 -0.002 0.000 0.275 155 G HA3 0.506 4.465 3.960 -0.002 0.000 0.275 155 G C -0.891 174.013 174.900 0.006 0.000 1.368 155 G CA -0.400 44.703 45.100 0.004 0.000 1.044 155 G HN 0.391 nan 8.290 nan 0.000 0.543 156 E N -1.338 118.857 120.200 -0.008 0.000 2.263 156 E HA 0.482 4.831 4.350 -0.002 0.000 0.264 156 E C -0.536 176.046 176.600 -0.030 0.000 0.923 156 E CA -0.841 55.554 56.400 -0.008 0.000 0.802 156 E CB 1.943 31.640 29.700 -0.005 0.000 1.228 156 E HN 0.231 nan 8.360 nan 0.000 0.417 157 L N 2.709 123.915 121.223 -0.030 0.000 2.578 157 L HA 0.012 4.350 4.340 -0.002 0.000 0.279 157 L C -0.205 176.622 176.870 -0.072 0.000 1.227 157 L CA 0.576 55.387 54.840 -0.049 0.000 0.900 157 L CB -0.146 41.893 42.059 -0.034 0.000 1.144 157 L HN 0.431 nan 8.230 nan 0.000 0.496 158 N N 4.379 123.019 118.700 -0.100 0.000 2.500 158 N HA 0.021 4.760 4.740 -0.002 0.000 0.236 158 N C 0.881 176.287 175.510 -0.175 0.000 1.022 158 N CA -0.242 52.736 53.050 -0.120 0.000 0.935 158 N CB 0.408 38.828 38.487 -0.112 0.000 1.147 158 N HN 0.651 nan 8.380 nan 0.000 0.512 159 I N 2.919 123.381 120.570 -0.180 0.000 2.493 159 I HA -0.161 4.008 4.170 -0.002 0.000 0.254 159 I C 1.226 177.160 176.117 -0.305 0.000 1.160 159 I CA 1.178 62.312 61.300 -0.277 0.000 1.445 159 I CB 0.113 37.984 38.000 -0.216 0.000 1.086 159 I HN 0.463 nan 8.210 nan 0.000 0.433 160 D N 0.320 120.608 120.400 -0.187 0.000 2.117 160 D HA -0.155 4.484 4.640 -0.002 0.000 0.197 160 D C 2.319 178.491 176.300 -0.213 0.000 0.987 160 D CA 1.093 55.004 54.000 -0.150 0.000 0.829 160 D CB -0.200 40.581 40.800 -0.032 0.000 0.961 160 D HN 0.388 nan 8.370 nan 0.000 0.460 161 R N 0.399 120.776 120.500 -0.205 0.000 2.075 161 R HA -0.036 4.303 4.340 -0.002 0.000 0.232 161 R C 2.468 178.588 176.300 -0.301 0.000 1.126 161 R CA 0.515 56.490 56.100 -0.208 0.000 0.963 161 R CB -0.355 29.846 30.300 -0.164 0.000 0.858 161 R HN 0.059 nan 8.270 nan 0.000 0.435 162 V N 2.093 121.773 119.914 -0.391 0.000 2.287 162 V HA -0.276 3.843 4.120 -0.002 0.000 0.248 162 V C 1.720 177.375 176.094 -0.732 0.000 1.053 162 V CA 1.837 63.795 62.300 -0.570 0.000 1.027 162 V CB -0.543 30.793 31.823 -0.811 0.000 0.646 162 V HN 0.346 nan 8.190 nan 0.000 0.447 163 N N 0.381 118.610 118.700 -0.785 0.000 2.244 163 N HA -0.082 4.657 4.740 -0.002 0.000 0.183 163 N C 1.822 176.929 175.510 -0.671 0.000 1.016 163 N CA 1.504 53.920 53.050 -1.056 0.000 0.866 163 N CB -0.434 37.411 38.487 -1.071 0.000 0.980 163 N HN 0.514 nan 8.380 nan 0.000 0.430 164 A N 0.578 123.152 122.820 -0.410 0.000 1.930 164 A HA -0.156 4.162 4.320 -0.002 0.000 0.217 164 A C 2.228 179.648 177.584 -0.273 0.000 1.175 164 A CA 1.364 53.244 52.037 -0.260 0.000 0.627 164 A CB -0.445 18.445 19.000 -0.184 0.000 0.815 164 A HN 0.220 nan 8.150 nan 0.000 0.443 165 Q N -0.234 119.379 119.800 -0.313 0.000 2.123 165 Q HA -0.101 4.238 4.340 -0.002 0.000 0.199 165 Q C 2.108 177.927 176.000 -0.302 0.000 0.966 165 Q CA 1.768 57.421 55.803 -0.249 0.000 0.845 165 Q CB -0.312 28.309 28.738 -0.195 0.000 0.907 165 Q HN 0.738 nan 8.270 nan 0.000 0.439 166 Q N -0.719 118.775 119.800 -0.511 0.000 2.079 166 Q HA -0.112 4.227 4.340 -0.002 0.000 0.200 166 Q C 2.017 177.598 176.000 -0.699 0.000 0.974 166 Q CA 1.263 56.639 55.803 -0.712 0.000 0.840 166 Q CB -0.218 27.802 28.738 -1.196 0.000 0.898 166 Q HN 0.498 nan 8.270 nan 0.000 0.430 167 A N 1.576 124.133 122.820 -0.438 0.000 1.883 167 A HA -0.239 4.079 4.320 -0.002 0.000 0.217 167 A C 2.080 179.514 177.584 -0.250 0.000 1.186 167 A CA 1.614 53.509 52.037 -0.237 0.000 0.624 167 A CB -0.597 18.332 19.000 -0.119 0.000 0.822 167 A HN 0.247 nan 8.150 nan 0.000 0.444 168 R N -0.770 119.598 120.500 -0.219 0.000 2.073 168 R HA -0.206 4.133 4.340 -0.002 0.000 0.234 168 R C 2.387 178.614 176.300 -0.123 0.000 1.134 168 R CA 1.907 57.901 56.100 -0.176 0.000 0.952 168 R CB -0.280 29.936 30.300 -0.140 0.000 0.850 168 R HN 0.392 nan 8.270 nan 0.000 0.433 169 R N 0.061 120.517 120.500 -0.073 0.000 2.096 169 R HA -0.146 4.192 4.340 -0.002 0.000 0.240 169 R C 2.055 178.483 176.300 0.214 0.000 1.139 169 R CA 1.961 58.105 56.100 0.073 0.000 0.952 169 R CB -0.725 29.670 30.300 0.159 0.000 0.854 169 R HN 0.229 nan 8.270 nan 0.000 0.436 170 F N -0.069 119.840 119.950 -0.068 0.000 2.186 170 F HA -0.028 4.497 4.527 -0.002 0.000 0.299 170 F C 2.213 177.919 175.800 -0.157 0.000 1.090 170 F CA 0.893 58.853 58.000 -0.066 0.000 1.307 170 F CB -0.843 38.130 39.000 -0.044 0.000 1.019 170 F HN 0.043 nan 8.300 nan 0.000 0.489 171 M N -0.233 119.279 119.600 -0.147 0.000 2.086 171 M HA -0.222 4.257 4.480 -0.002 0.000 0.261 171 M C 1.823 177.949 176.300 -0.290 0.000 1.067 171 M CA 1.723 56.719 55.300 -0.506 0.000 1.116 171 M CB -0.590 31.523 32.600 -0.812 0.000 1.348 171 M HN -0.038 nan 8.290 nan 0.000 0.407 172 D N -0.196 120.102 120.400 -0.169 0.000 2.123 172 D HA -0.165 4.474 4.640 -0.002 0.000 0.196 172 D C 1.964 178.241 176.300 -0.038 0.000 0.992 172 D CA 1.236 55.183 54.000 -0.089 0.000 0.833 172 D CB -0.337 40.430 40.800 -0.055 0.000 0.954 172 D HN 0.155 nan 8.370 nan 0.000 0.455 173 R N 0.749 121.226 120.500 -0.039 0.000 2.073 173 R HA -0.070 4.268 4.340 -0.002 0.000 0.234 173 R C 2.140 178.419 176.300 -0.036 0.000 1.134 173 R CA 0.923 56.960 56.100 -0.104 0.000 0.952 173 R CB -0.775 29.428 30.300 -0.161 0.000 0.850 173 R HN 0.014 nan 8.270 nan 0.000 0.433 174 V N -0.277 119.652 119.914 0.024 0.000 2.287 174 V HA -0.242 3.877 4.120 -0.002 0.000 0.248 174 V C 2.310 178.419 176.094 0.025 0.000 1.053 174 V CA 1.895 64.259 62.300 0.107 0.000 1.027 174 V CB -0.414 31.564 31.823 0.258 0.000 0.646 174 V HN 0.196 nan 8.190 nan 0.000 0.447 175 V N 0.706 120.552 119.914 -0.113 0.000 2.255 175 V HA -0.214 3.905 4.120 -0.002 0.000 0.247 175 V C 2.637 178.743 176.094 0.020 0.000 1.051 175 V CA 2.341 64.534 62.300 -0.178 0.000 1.018 175 V CB -1.482 30.253 31.823 -0.147 0.000 0.641 175 V HN 0.616 nan 8.190 nan 0.000 0.445 176 G N -1.493 107.360 108.800 0.088 0.000 2.459 176 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.217 176 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.217 176 G C 1.407 176.442 174.900 0.225 0.000 1.183 176 G CA 1.120 46.325 45.100 0.175 0.000 0.776 176 G HN 0.524 nan 8.290 nan 0.000 0.552 177 Y N -0.173 120.140 120.300 0.022 0.000 2.544 177 Y HA 0.329 4.878 4.550 -0.002 0.000 0.286 177 Y C 2.692 178.607 175.900 0.026 0.000 1.141 177 Y CA 0.335 58.451 58.100 0.027 0.000 1.299 177 Y CB 0.157 38.657 38.460 0.067 0.000 1.030 177 Y HN 0.155 nan 8.280 nan 0.000 0.543 178 M N -2.494 117.245 119.600 0.232 0.000 2.571 178 M HA 0.006 4.485 4.480 -0.002 0.000 0.259 178 M C 1.638 178.033 176.300 0.158 0.000 1.205 178 M CA 0.366 55.818 55.300 0.253 0.000 1.138 178 M CB 0.270 33.167 32.600 0.496 0.000 1.329 178 M HN -0.071 nan 8.290 nan 0.000 0.503 179 V N -0.534 119.450 119.914 0.117 0.000 2.446 179 V HA -0.109 4.010 4.120 -0.002 0.000 0.244 179 V C 2.242 178.218 176.094 -0.196 0.000 1.039 179 V CA 1.602 63.878 62.300 -0.041 0.000 1.045 179 V CB -0.310 31.413 31.823 -0.167 0.000 0.681 179 V HN 0.357 nan 8.190 nan 0.000 0.459 180 S N 0.589 116.126 115.700 -0.272 0.000 2.365 180 S HA -0.142 4.327 4.470 -0.002 0.000 0.225 180 S C -0.135 173.749 174.600 -1.193 0.000 1.039 180 S CA 2.178 60.061 58.200 -0.528 0.000 1.033 180 S CB -1.316 61.649 63.200 -0.391 0.000 0.887 180 S HN 0.501 nan 8.310 nan 0.000 0.447 181 P HA -0.021 nan 4.420 nan 0.000 0.220 181 P C 1.510 178.553 177.300 -0.429 0.000 1.148 181 P CA 0.514 62.928 63.100 -1.144 0.000 0.803 181 P CB -0.022 31.326 31.700 -0.587 0.000 0.782 182 L N -0.817 120.246 121.223 -0.268 0.000 2.056 182 L HA -0.108 4.230 4.340 -0.002 0.000 0.207 182 L C 2.077 178.919 176.870 -0.047 0.000 1.078 182 L CA 1.746 56.538 54.840 -0.081 0.000 0.749 182 L CB -1.297 40.764 42.059 0.005 0.000 0.901 182 L HN -0.131 nan 8.230 nan 0.000 0.433 183 L N -1.916 119.238 121.223 -0.114 0.000 2.083 183 L HA -0.217 4.122 4.340 -0.002 0.000 0.209 183 L C 2.468 179.431 176.870 0.155 0.000 1.083 183 L CA 1.049 55.895 54.840 0.011 0.000 0.752 183 L CB -0.874 41.196 42.059 0.018 0.000 0.899 183 L HN 0.427 nan 8.230 nan 0.000 0.433 184 W N 0.678 122.007 121.300 0.049 0.000 2.363 184 W HA -0.158 4.501 4.660 -0.002 0.000 0.296 184 W C 2.597 179.136 176.519 0.034 0.000 1.212 184 W CA 0.828 58.195 57.345 0.036 0.000 1.260 184 W CB -0.834 28.639 29.460 0.022 0.000 1.131 184 W HN 0.195 nan 8.180 nan 0.000 0.530 185 K N 0.566 121.108 120.400 0.236 0.000 2.062 185 K HA -0.120 4.199 4.320 -0.002 0.000 0.205 185 K C 1.952 178.616 176.600 0.108 0.000 1.051 185 K CA 1.190 57.565 56.287 0.147 0.000 0.941 185 K CB -0.022 32.538 32.500 0.100 0.000 0.719 185 K HN -0.191 nan 8.250 nan 0.000 0.440 186 K N -0.123 120.336 120.400 0.097 0.000 2.242 186 K HA 0.107 4.425 4.320 -0.002 0.000 0.200 186 K C 1.900 178.551 176.600 0.084 0.000 1.050 186 K CA 0.784 57.117 56.287 0.077 0.000 0.981 186 K CB 0.423 32.961 32.500 0.064 0.000 0.795 186 K HN 0.261 nan 8.250 nan 0.000 0.477 187 I N -0.693 119.943 120.570 0.111 0.000 3.623 187 I HA 0.168 4.336 4.170 -0.002 0.000 0.253 187 I C 0.122 176.314 176.117 0.124 0.000 1.144 187 I CA -0.133 61.233 61.300 0.111 0.000 1.461 187 I CB 0.711 38.782 38.000 0.118 0.000 1.575 187 I HN -0.129 nan 8.210 nan 0.000 0.445 188 A N 1.079 124.000 122.820 0.168 0.000 2.590 188 A HA 0.518 4.836 4.320 -0.002 0.000 0.296 188 A C -0.709 176.989 177.584 0.189 0.000 1.050 188 A CA -0.690 51.435 52.037 0.147 0.000 0.697 188 A CB 0.870 19.940 19.000 0.117 0.000 1.277 188 A HN 0.292 nan 8.150 nan 0.000 0.411 189 R N 0.780 121.320 120.500 0.067 0.000 2.734 189 R HA 0.465 4.804 4.340 -0.002 0.000 0.266 189 R C 0.946 177.154 176.300 -0.153 0.000 1.044 189 R CA 1.003 57.030 56.100 -0.122 0.000 1.128 189 R CB 0.303 30.480 30.300 -0.206 0.000 1.010 189 R HN 2.489 nan 8.270 nan 0.000 0.461 190 G N 1.669 110.205 108.800 -0.441 0.000 2.179 190 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.260 190 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.260 190 G C 0.096 175.075 174.900 0.131 0.000 0.977 190 G CA 0.355 45.341 45.100 -0.190 0.000 0.641 190 G HN 0.464 nan 8.290 nan 0.000 0.533 191 L N 1.021 122.460 121.223 0.360 0.000 2.466 191 L HA 0.628 4.966 4.340 -0.002 0.000 0.257 191 L C 1.074 178.184 176.870 0.400 0.000 1.189 191 L CA 0.190 55.242 54.840 0.352 0.000 0.813 191 L CB 1.313 43.600 42.059 0.380 0.000 1.118 191 L HN 0.477 nan 8.230 nan 0.000 0.471 192 S N 0.043 115.934 115.700 0.319 0.000 2.599 192 S HA 0.917 5.386 4.470 -0.002 0.000 0.287 192 S C -0.897 173.847 174.600 0.241 0.000 1.105 192 S CA -0.681 57.663 58.200 0.241 0.000 0.899 192 S CB 2.197 65.510 63.200 0.187 0.000 1.100 192 S HN 0.798 nan 8.310 nan 0.000 0.482 193 A N 0.354 123.241 122.820 0.111 0.000 2.498 193 A HA 1.003 5.322 4.320 -0.002 0.000 0.298 193 A C -0.106 177.502 177.584 0.041 0.000 1.075 193 A CA -0.513 51.550 52.037 0.044 0.000 0.714 193 A CB 1.513 20.471 19.000 -0.071 0.000 1.299 193 A HN 1.860 nan 8.150 nan 0.000 0.407 194 G N -0.141 108.674 108.800 0.025 0.000 2.759 194 G HA2 0.467 4.426 3.960 -0.002 0.000 0.297 194 G HA3 0.467 4.426 3.960 -0.002 0.000 0.297 194 G C 0.271 175.174 174.900 0.006 0.000 1.434 194 G CA -0.439 44.677 45.100 0.026 0.000 0.980 194 G HN 0.827 nan 8.290 nan 0.000 0.531 195 R N 0.905 121.399 120.500 -0.009 0.000 2.112 195 R HA -0.145 4.194 4.340 -0.002 0.000 0.242 195 R C 2.173 178.484 176.300 0.019 0.000 1.137 195 R CA 2.415 58.511 56.100 -0.005 0.000 0.944 195 R CB -0.207 30.068 30.300 -0.042 0.000 0.857 195 R HN 0.377 nan 8.270 nan 0.000 0.435 196 V N 0.675 120.600 119.914 0.018 0.000 2.341 196 V HA -0.208 3.911 4.120 -0.002 0.000 0.240 196 V C 2.459 178.583 176.094 0.050 0.000 1.035 196 V CA 1.858 64.182 62.300 0.040 0.000 1.033 196 V CB -0.233 31.608 31.823 0.031 0.000 0.678 196 V HN 0.571 nan 8.190 nan 0.000 0.464 197 Q N -0.338 119.492 119.800 0.051 0.000 2.197 197 Q HA -0.262 4.076 4.340 -0.002 0.000 0.211 197 Q C 2.031 178.067 176.000 0.061 0.000 0.993 197 Q CA 2.788 58.633 55.803 0.069 0.000 0.883 197 Q CB -0.530 28.267 28.738 0.098 0.000 0.916 197 Q HN 0.564 nan 8.270 nan 0.000 0.418 198 S N 0.007 115.730 115.700 0.038 0.000 2.387 198 S HA -0.053 4.416 4.470 -0.002 0.000 0.226 198 S C 1.949 176.557 174.600 0.014 0.000 1.026 198 S CA 1.072 59.272 58.200 -0.001 0.000 0.972 198 S CB -0.003 63.177 63.200 -0.032 0.000 0.814 198 S HN 0.310 nan 8.310 nan 0.000 0.477 199 V N 1.896 121.841 119.914 0.050 0.000 2.379 199 V HA -0.107 4.012 4.120 -0.002 0.000 0.245 199 V C 2.614 178.781 176.094 0.122 0.000 1.044 199 V CA 1.508 63.875 62.300 0.112 0.000 1.036 199 V CB -1.115 30.802 31.823 0.155 0.000 0.664 199 V HN 0.511 nan 8.190 nan 0.000 0.453 200 A N -0.010 122.838 122.820 0.047 0.000 1.908 200 A HA -0.172 4.146 4.320 -0.002 0.000 0.218 200 A C 2.392 179.934 177.584 -0.070 0.000 1.181 200 A CA 2.155 54.167 52.037 -0.042 0.000 0.627 200 A CB -0.719 18.249 19.000 -0.053 0.000 0.818 200 A HN 0.331 nan 8.150 nan 0.000 0.445 201 V N 0.082 119.985 119.914 -0.018 0.000 2.343 201 V HA -0.272 3.847 4.120 -0.002 0.000 0.247 201 V C 2.626 178.723 176.094 0.006 0.000 1.051 201 V CA 2.264 64.557 62.300 -0.011 0.000 1.036 201 V CB -0.855 30.966 31.823 -0.004 0.000 0.654 201 V HN 0.673 nan 8.190 nan 0.000 0.451 202 R N -0.141 120.379 120.500 0.034 0.000 2.096 202 R HA -0.202 4.137 4.340 -0.002 0.000 0.240 202 R C 2.307 178.694 176.300 0.144 0.000 1.139 202 R CA 1.880 58.027 56.100 0.079 0.000 0.952 202 R CB -0.387 29.964 30.300 0.084 0.000 0.854 202 R HN 0.453 nan 8.270 nan 0.000 0.436 203 L N 0.063 121.373 121.223 0.145 0.000 2.042 203 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 203 L C 2.412 179.384 176.870 0.169 0.000 1.076 203 L CA 1.122 56.033 54.840 0.119 0.000 0.749 203 L CB -0.271 41.711 42.059 -0.129 0.000 0.893 203 L HN 0.107 nan 8.230 nan 0.000 0.432 204 V N -1.376 118.562 119.914 0.041 0.000 2.453 204 V HA -0.189 3.930 4.120 -0.002 0.000 0.247 204 V C 2.323 178.510 176.094 0.155 0.000 1.048 204 V CA 1.149 63.525 62.300 0.127 0.000 1.049 204 V CB -0.018 31.797 31.823 -0.013 0.000 0.672 204 V HN 0.181 nan 8.190 nan 0.000 0.457 205 V N -0.004 119.976 119.914 0.110 0.000 2.358 205 V HA -0.245 3.873 4.120 -0.002 0.000 0.246 205 V C 2.431 178.587 176.094 0.104 0.000 1.047 205 V CA 1.966 64.325 62.300 0.099 0.000 1.035 205 V CB -0.566 31.297 31.823 0.067 0.000 0.658 205 V HN 0.608 nan 8.190 nan 0.000 0.452 206 E N -0.141 120.133 120.200 0.125 0.000 2.051 206 E HA -0.274 4.075 4.350 -0.002 0.000 0.192 206 E C 2.412 179.070 176.600 0.097 0.000 0.991 206 E CA 1.311 57.783 56.400 0.119 0.000 0.799 206 E CB -0.191 29.605 29.700 0.161 0.000 0.748 206 E HN 0.290 nan 8.360 nan 0.000 0.449 207 R N 1.529 122.101 120.500 0.119 0.000 2.096 207 R HA -0.182 4.157 4.340 -0.002 0.000 0.235 207 R C 1.949 178.256 176.300 0.011 0.000 1.127 207 R CA 1.728 57.843 56.100 0.026 0.000 0.968 207 R CB -0.333 29.962 30.300 -0.008 0.000 0.861 207 R HN 0.033 nan 8.270 nan 0.000 0.440 208 E N 0.124 120.358 120.200 0.057 0.000 2.077 208 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 208 E C 1.902 178.534 176.600 0.053 0.000 0.989 208 E CA 1.602 58.032 56.400 0.050 0.000 0.800 208 E CB -0.038 29.713 29.700 0.086 0.000 0.746 208 E HN 0.336 nan 8.360 nan 0.000 0.452 209 R N -0.034 120.504 120.500 0.062 0.000 2.115 209 R HA -0.043 4.296 4.340 -0.002 0.000 0.226 209 R C 2.326 178.664 176.300 0.064 0.000 1.100 209 R CA 1.317 57.455 56.100 0.063 0.000 0.980 209 R CB -0.114 30.224 30.300 0.063 0.000 0.875 209 R HN 0.278 nan 8.270 nan 0.000 0.445 210 E N 0.617 120.848 120.200 0.052 0.000 2.051 210 E HA -0.179 4.170 4.350 -0.002 0.000 0.192 210 E C 1.935 178.580 176.600 0.075 0.000 0.991 210 E CA 1.139 57.573 56.400 0.056 0.000 0.799 210 E CB -0.079 29.629 29.700 0.014 0.000 0.748 210 E HN 0.287 nan 8.360 nan 0.000 0.449 211 I N 0.903 121.491 120.570 0.030 0.000 2.226 211 I HA -0.264 3.904 4.170 -0.002 0.000 0.245 211 I C 2.391 178.571 176.117 0.104 0.000 1.100 211 I CA 1.012 62.332 61.300 0.034 0.000 1.374 211 I CB -0.055 37.932 38.000 -0.023 0.000 1.057 211 I HN -0.042 nan 8.210 nan 0.000 0.413 212 K N 1.104 121.557 120.400 0.088 0.000 2.148 212 K HA -0.039 4.279 4.320 -0.002 0.000 0.204 212 K C 1.911 178.572 176.600 0.103 0.000 1.050 212 K CA 1.409 57.751 56.287 0.093 0.000 0.942 212 K CB -0.242 32.304 32.500 0.077 0.000 0.724 212 K HN 0.307 nan 8.250 nan 0.000 0.446 213 A N -0.450 122.436 122.820 0.110 0.000 2.123 213 A HA 0.065 4.384 4.320 -0.002 0.000 0.214 213 A C 0.526 178.183 177.584 0.122 0.000 1.152 213 A CA -0.195 51.901 52.037 0.098 0.000 0.728 213 A CB -0.501 18.550 19.000 0.084 0.000 0.814 213 A HN 0.297 nan 8.150 nan 0.000 0.464 214 F N 0.811 120.775 119.950 0.023 0.000 2.538 214 F HA 0.357 4.882 4.527 -0.002 0.000 0.371 214 F C -0.124 175.699 175.800 0.039 0.000 1.087 214 F CA 0.139 58.155 58.000 0.027 0.000 1.250 214 F CB 0.794 39.807 39.000 0.022 0.000 1.110 214 F HN -0.137 nan 8.300 nan 0.000 0.570 215 V N 8.472 127.968 119.914 -0.697 0.000 2.326 215 V HA 0.287 4.405 4.120 -0.002 0.000 0.281 215 V C -2.046 173.605 176.094 -0.739 0.000 1.015 215 V CA -1.748 60.270 62.300 -0.470 0.000 0.823 215 V CB 0.977 32.648 31.823 -0.253 0.000 1.009 215 V HN 0.658 nan 8.190 nan 0.000 0.436 216 P HA 0.247 nan 4.420 nan 0.000 0.269 216 P C -0.559 176.802 177.300 0.101 0.000 1.209 216 P CA -0.141 62.964 63.100 0.008 0.000 0.776 216 P CB 0.608 32.524 31.700 0.360 0.000 0.876 217 E N 0.376 120.649 120.200 0.121 0.000 2.183 217 E HA 0.292 4.640 4.350 -0.002 0.000 0.271 217 E C -0.563 175.863 176.600 -0.291 0.000 0.919 217 E CA -0.924 55.476 56.400 -0.000 0.000 0.781 217 E CB 1.623 31.317 29.700 -0.010 0.000 1.140 217 E HN 0.409 nan 8.360 nan 0.000 0.402 218 E N 3.006 122.795 120.200 -0.685 0.000 2.338 218 E HA 0.277 4.626 4.350 -0.002 0.000 0.272 218 E C -1.220 175.138 176.600 -0.404 0.000 1.029 218 E CA -0.339 55.227 56.400 -1.390 0.000 0.872 218 E CB 0.445 29.619 29.700 -0.878 0.000 1.015 218 E HN 0.426 nan 8.360 nan 0.000 0.417 219 F N 1.962 121.611 119.950 -0.502 0.000 2.631 219 F HA 0.658 5.184 4.527 -0.002 0.000 0.308 219 F C -1.987 173.757 175.800 -0.095 0.000 1.097 219 F CA -1.158 56.758 58.000 -0.141 0.000 0.952 219 F CB 0.816 39.748 39.000 -0.113 0.000 1.307 219 F HN 0.291 nan 8.300 nan 0.000 0.450 220 W N 1.282 122.583 121.300 0.001 0.000 2.781 220 W HA 0.714 5.373 4.660 -0.003 0.000 0.345 220 W C -0.909 175.682 176.519 0.119 0.000 1.085 220 W CA -0.442 56.894 57.345 -0.014 0.000 1.198 220 W CB 1.982 31.416 29.460 -0.043 0.000 1.423 220 W HN 0.569 nan 8.180 nan 0.000 0.532 221 E N 0.550 121.009 120.200 0.432 0.000 2.312 221 E HA 0.691 5.039 4.350 -0.002 0.000 0.267 221 E C -1.528 175.335 176.600 0.437 0.000 0.894 221 E CA -1.090 55.561 56.400 0.418 0.000 0.773 221 E CB 2.797 32.708 29.700 0.352 0.000 1.241 221 E HN 0.083 nan 8.360 nan 0.000 0.432 222 V N 2.078 122.259 119.914 0.445 0.000 2.577 222 V HA 0.297 4.416 4.120 -0.002 0.000 0.303 222 V C -1.146 175.053 176.094 0.175 0.000 1.042 222 V CA -0.830 61.648 62.300 0.297 0.000 0.872 222 V CB 2.006 33.986 31.823 0.262 0.000 0.998 222 V HN 0.645 nan 8.190 nan 0.000 0.423 223 D N 2.713 123.187 120.400 0.124 0.000 2.269 223 D HA 0.834 5.473 4.640 -0.002 0.000 0.244 223 D C -0.299 176.023 176.300 0.037 0.000 0.992 223 D CA -0.020 54.026 54.000 0.078 0.000 0.894 223 D CB 2.091 42.938 40.800 0.078 0.000 1.248 223 D HN 0.855 nan 8.370 nan 0.000 0.468 224 A N 0.817 123.646 122.820 0.016 0.000 2.356 224 A HA 0.638 4.957 4.320 -0.002 0.000 0.310 224 A C -0.711 176.844 177.584 -0.050 0.000 1.075 224 A CA -0.675 51.345 52.037 -0.028 0.000 0.746 224 A CB 1.188 20.172 19.000 -0.027 0.000 1.221 224 A HN 0.366 nan 8.150 nan 0.000 0.443 225 S N 1.319 116.975 115.700 -0.073 0.000 2.462 225 S HA 0.754 5.222 4.470 -0.002 0.000 0.294 225 S C 0.341 174.864 174.600 -0.128 0.000 1.144 225 S CA -0.106 58.050 58.200 -0.072 0.000 1.088 225 S CB 1.188 64.359 63.200 -0.048 0.000 1.009 225 S HN 1.097 nan 8.310 nan 0.000 0.484 226 T N -0.683 113.799 114.554 -0.120 0.000 2.804 226 T HA 0.820 5.168 4.350 -0.002 0.000 0.290 226 T C -0.560 174.087 174.700 -0.089 0.000 1.099 226 T CA -0.921 61.087 62.100 -0.154 0.000 1.011 226 T CB 1.469 70.216 68.868 -0.200 0.000 1.291 226 T HN 0.516 nan 8.240 nan 0.000 0.523 227 T N -0.614 113.891 114.554 -0.081 0.000 2.887 227 T HA 0.693 5.042 4.350 -0.002 0.000 0.288 227 T C 0.465 175.147 174.700 -0.031 0.000 1.021 227 T CA -0.608 61.465 62.100 -0.045 0.000 1.000 227 T CB 1.263 70.108 68.868 -0.038 0.000 1.034 227 T HN 1.074 nan 8.240 nan 0.000 0.467 228 T N -0.457 114.088 114.554 -0.015 0.000 2.770 228 T HA 0.392 4.741 4.350 -0.002 0.000 0.281 228 T C -1.712 172.987 174.700 -0.002 0.000 0.981 228 T CA -1.593 60.505 62.100 -0.004 0.000 0.955 228 T CB -0.029 68.840 68.868 0.002 0.000 1.060 228 T HN 0.306 nan 8.240 nan 0.000 0.531 229 P HA -0.069 nan 4.420 nan 0.000 0.218 229 P C 1.728 179.030 177.300 0.002 0.000 1.148 229 P CA 1.262 64.365 63.100 0.005 0.000 0.822 229 P CB -0.143 31.562 31.700 0.008 0.000 0.784 230 S N -1.830 113.872 115.700 0.002 0.000 2.522 230 S HA 0.195 4.664 4.470 -0.002 0.000 0.227 230 S C 1.655 176.255 174.600 -0.001 0.000 0.986 230 S CA 0.765 58.966 58.200 0.002 0.000 0.929 230 S CB -1.114 62.088 63.200 0.003 0.000 0.769 230 S HN 0.286 nan 8.310 nan 0.000 0.529 231 G N 0.365 109.163 108.800 -0.004 0.000 2.176 231 G HA2 -0.195 3.763 3.960 -0.002 0.000 0.232 231 G HA3 -0.195 3.763 3.960 -0.002 0.000 0.232 231 G C -0.287 174.608 174.900 -0.008 0.000 0.986 231 G CA -0.013 45.083 45.100 -0.007 0.000 0.643 231 G HN 0.602 nan 8.290 nan 0.000 0.522 232 E N 0.482 120.678 120.200 -0.006 0.000 2.343 232 E HA 0.564 4.913 4.350 -0.002 0.000 0.269 232 E C 0.719 177.313 176.600 -0.010 0.000 1.047 232 E CA 0.002 56.398 56.400 -0.005 0.000 0.874 232 E CB 1.157 30.857 29.700 -0.001 0.000 1.033 232 E HN 0.615 nan 8.360 nan 0.000 0.409 233 A N 2.535 125.349 122.820 -0.010 0.000 2.440 233 A HA 0.314 4.633 4.320 -0.002 0.000 0.251 233 A C -0.738 176.839 177.584 -0.011 0.000 1.089 233 A CA -0.239 51.789 52.037 -0.015 0.000 0.779 233 A CB 0.146 19.139 19.000 -0.013 0.000 1.022 233 A HN 0.340 nan 8.150 nan 0.000 0.492 234 L N 2.740 123.952 121.223 -0.018 0.000 2.404 234 L HA 0.689 5.028 4.340 -0.002 0.000 0.272 234 L C -0.012 176.849 176.870 -0.015 0.000 0.980 234 L CA -0.204 54.630 54.840 -0.010 0.000 0.836 234 L CB 1.340 43.396 42.059 -0.006 0.000 1.238 234 L HN 0.816 nan 8.230 nan 0.000 0.408 235 A N 6.274 129.093 122.820 -0.002 0.000 2.274 235 A HA 0.803 5.121 4.320 -0.002 0.000 0.309 235 A C -0.966 176.627 177.584 0.016 0.000 1.226 235 A CA -0.379 51.659 52.037 0.002 0.000 0.853 235 A CB 0.316 19.320 19.000 0.008 0.000 1.146 235 A HN 0.736 nan 8.150 nan 0.000 0.518 236 L N 1.241 122.477 121.223 0.021 0.000 2.323 236 L HA 0.593 4.932 4.340 -0.002 0.000 0.265 236 L C 0.007 176.908 176.870 0.051 0.000 1.012 236 L CA -0.618 54.248 54.840 0.042 0.000 0.820 236 L CB 2.066 44.161 42.059 0.059 0.000 1.334 236 L HN 0.835 nan 8.230 nan 0.000 0.427 237 Q N 0.809 120.647 119.800 0.063 0.000 2.316 237 Q HA 0.489 4.828 4.340 -0.002 0.000 0.264 237 Q C -1.368 174.679 176.000 0.077 0.000 0.987 237 Q CA -0.749 55.101 55.803 0.078 0.000 0.852 237 Q CB 2.299 31.087 28.738 0.083 0.000 1.287 237 Q HN 0.460 nan 8.270 nan 0.000 0.448 238 V N 3.902 123.857 119.914 0.068 0.000 2.521 238 V HA 0.055 4.173 4.120 -0.002 0.000 0.286 238 V C 1.155 177.313 176.094 0.107 0.000 1.034 238 V CA 0.918 63.216 62.300 -0.003 0.000 1.045 238 V CB 0.746 32.388 31.823 -0.302 0.000 0.974 238 V HN 1.092 nan 8.190 nan 0.000 0.480 239 T N 0.936 115.540 114.554 0.084 0.000 2.999 239 T HA 0.232 4.580 4.350 -0.002 0.000 0.247 239 T C 0.422 175.002 174.700 -0.200 0.000 1.012 239 T CA 0.132 62.220 62.100 -0.020 0.000 1.048 239 T CB 0.163 69.002 68.868 -0.050 0.000 1.020 239 T HN 0.658 nan 8.240 nan 0.000 0.478 240 H N 0.219 119.385 119.070 0.161 0.000 2.895 240 H HA 0.725 5.280 4.556 -0.002 0.000 0.373 240 H C -1.117 174.260 175.328 0.081 0.000 1.174 240 H CA -0.798 55.333 56.048 0.139 0.000 1.144 240 H CB 1.975 31.773 29.762 0.060 0.000 1.793 240 H HN 0.244 nan 8.280 nan 0.000 0.551 241 Q N 1.740 121.632 119.800 0.153 0.000 2.292 241 Q HA 0.281 4.620 4.340 -0.002 0.000 0.270 241 Q C -0.665 175.250 176.000 -0.142 0.000 1.024 241 Q CA -0.702 54.976 55.803 -0.209 0.000 0.768 241 Q CB 0.802 29.442 28.738 -0.164 0.000 1.250 241 Q HN 0.789 nan 8.270 nan 0.000 0.447 242 N N 3.792 122.355 118.700 -0.230 0.000 2.714 242 N HA -0.206 4.532 4.740 -0.002 0.000 0.250 242 N C -1.060 174.412 175.510 -0.063 0.000 1.117 242 N CA 1.506 54.475 53.050 -0.134 0.000 0.719 242 N CB -0.680 37.739 38.487 -0.114 0.000 1.081 242 N HN 0.986 nan 8.380 nan 0.000 0.557 243 D N -2.720 117.655 120.400 -0.041 0.000 3.099 243 D HA -0.141 4.497 4.640 -0.002 0.000 0.213 243 D C -0.263 176.065 176.300 0.047 0.000 1.121 243 D CA 1.165 55.136 54.000 -0.049 0.000 0.951 243 D CB -0.723 40.032 40.800 -0.075 0.000 1.102 243 D HN 0.403 nan 8.370 nan 0.000 0.423 244 K N -0.144 120.336 120.400 0.133 0.000 2.318 244 K HA 0.563 4.882 4.320 -0.002 0.000 0.249 244 K C -2.611 174.139 176.600 0.251 0.000 0.942 244 K CA -2.054 54.335 56.287 0.170 0.000 0.808 244 K CB 1.103 33.654 32.500 0.084 0.000 1.189 244 K HN -0.197 nan 8.250 nan 0.000 0.428 245 P HA -0.015 nan 4.420 nan 0.000 0.264 245 P C -0.559 176.801 177.300 0.100 0.000 1.183 245 P CA 0.001 63.115 63.100 0.024 0.000 0.763 245 P CB 0.139 31.833 31.700 -0.010 0.000 0.807 246 F N 5.035 124.954 119.950 -0.050 0.000 2.413 246 F HA 0.370 4.896 4.527 -0.002 0.000 0.359 246 F C 0.676 176.516 175.800 0.067 0.000 1.122 246 F CA -0.246 57.785 58.000 0.053 0.000 1.160 246 F CB 0.225 39.294 39.000 0.116 0.000 1.146 246 F HN 0.180 nan 8.300 nan 0.000 0.514 247 R N 7.038 127.306 120.500 -0.387 0.000 3.033 247 R HA 0.312 4.651 4.340 -0.002 0.000 0.236 247 R C -2.939 173.204 176.300 -0.263 0.000 1.774 247 R CA -1.442 54.479 56.100 -0.298 0.000 1.401 247 R CB 0.532 30.755 30.300 -0.128 0.000 1.539 247 R HN 0.370 nan 8.270 nan 0.000 0.618 248 P HA 0.014 nan 4.420 nan 0.000 0.271 248 P C 0.605 177.919 177.300 0.024 0.000 1.218 248 P CA -0.368 62.615 63.100 -0.195 0.000 0.780 248 P CB 1.170 32.712 31.700 -0.262 0.000 0.901 249 V N -1.250 118.682 119.914 0.031 0.000 3.643 249 V HA 0.230 4.348 4.120 -0.002 0.000 0.280 249 V C 0.442 176.639 176.094 0.172 0.000 1.351 249 V CA 0.293 62.661 62.300 0.115 0.000 1.073 249 V CB -1.216 30.631 31.823 0.040 0.000 0.863 249 V HN 0.710 nan 8.190 nan 0.000 0.436 250 N N -1.123 117.592 118.700 0.025 0.000 2.972 250 N HA 0.289 5.028 4.740 -0.002 0.000 0.262 250 N C 0.387 175.573 175.510 -0.541 0.000 1.478 250 N CA -0.707 52.338 53.050 -0.008 0.000 0.841 250 N CB 1.900 40.395 38.487 0.013 0.000 1.512 250 N HN -0.137 nan 8.380 nan 0.000 0.548 251 K N 0.228 120.375 120.400 -0.423 0.000 2.097 251 K HA -0.088 4.230 4.320 -0.002 0.000 0.205 251 K C 1.293 177.620 176.600 -0.455 0.000 1.050 251 K CA 1.495 57.360 56.287 -0.703 0.000 0.938 251 K CB -0.031 32.311 32.500 -0.263 0.000 0.718 251 K HN 0.507 nan 8.250 nan 0.000 0.442 252 E N 0.468 120.521 120.200 -0.245 0.000 2.038 252 E HA -0.254 4.095 4.350 -0.002 0.000 0.195 252 E C 2.181 178.687 176.600 -0.157 0.000 1.000 252 E CA 1.469 57.777 56.400 -0.153 0.000 0.803 252 E CB -0.065 29.584 29.700 -0.086 0.000 0.750 252 E HN 0.368 nan 8.360 nan 0.000 0.448 253 Q N 0.066 119.762 119.800 -0.175 0.000 2.124 253 Q HA -0.119 4.219 4.340 -0.002 0.000 0.202 253 Q C 2.281 178.215 176.000 -0.111 0.000 0.977 253 Q CA 1.651 57.386 55.803 -0.114 0.000 0.850 253 Q CB -0.074 28.600 28.738 -0.108 0.000 0.901 253 Q HN 0.242 nan 8.270 nan 0.000 0.429 254 T N 1.099 115.480 114.554 -0.288 0.000 2.746 254 T HA -0.163 4.186 4.350 -0.002 0.000 0.267 254 T C 1.743 176.376 174.700 -0.111 0.000 1.039 254 T CA 1.197 63.163 62.100 -0.224 0.000 1.142 254 T CB -0.125 68.370 68.868 -0.623 0.000 0.866 254 T HN 0.322 nan 8.240 nan 0.000 0.444 255 Q N 0.599 120.295 119.800 -0.173 0.000 2.119 255 Q HA 0.048 4.386 4.340 -0.002 0.000 0.201 255 Q C 2.744 178.725 176.000 -0.032 0.000 0.972 255 Q CA 1.218 56.965 55.803 -0.094 0.000 0.847 255 Q CB -0.297 28.376 28.738 -0.108 0.000 0.903 255 Q HN 0.542 nan 8.270 nan 0.000 0.433 256 A N 1.304 124.114 122.820 -0.016 0.000 1.933 256 A HA -0.111 4.207 4.320 -0.002 0.000 0.218 256 A C 2.295 179.930 177.584 0.084 0.000 1.175 256 A CA 1.604 53.659 52.037 0.030 0.000 0.628 256 A CB -0.624 18.397 19.000 0.035 0.000 0.814 256 A HN 0.386 nan 8.150 nan 0.000 0.444 257 A N -0.697 122.200 122.820 0.128 0.000 1.897 257 A HA 0.060 4.379 4.320 -0.002 0.000 0.215 257 A C 2.196 179.761 177.584 -0.030 0.000 1.181 257 A CA 1.538 53.691 52.037 0.193 0.000 0.620 257 A CB -0.901 18.328 19.000 0.382 0.000 0.821 257 A HN 0.357 nan 8.150 nan 0.000 0.443 258 V N -0.346 119.552 119.914 -0.026 0.000 2.392 258 V HA -0.242 3.877 4.120 -0.002 0.000 0.249 258 V C 2.800 178.864 176.094 -0.050 0.000 1.059 258 V CA 2.316 64.577 62.300 -0.064 0.000 1.051 258 V CB -0.723 31.085 31.823 -0.024 0.000 0.658 258 V HN 0.630 nan 8.190 nan 0.000 0.455 259 S N -0.540 115.152 115.700 -0.013 0.000 2.370 259 S HA -0.167 4.302 4.470 -0.002 0.000 0.226 259 S C 1.853 176.460 174.600 0.012 0.000 1.033 259 S CA 1.814 60.017 58.200 0.004 0.000 1.011 259 S CB -0.276 62.934 63.200 0.017 0.000 0.852 259 S HN 0.521 nan 8.310 nan 0.000 0.457 260 L N 0.561 121.803 121.223 0.031 0.000 2.072 260 L HA -0.026 4.313 4.340 -0.002 0.000 0.205 260 L C 2.347 179.210 176.870 -0.011 0.000 1.079 260 L CA 0.915 55.797 54.840 0.070 0.000 0.752 260 L CB -0.496 41.709 42.059 0.243 0.000 0.906 260 L HN 0.296 nan 8.230 nan 0.000 0.436 261 L N -0.353 120.767 121.223 -0.171 0.000 2.131 261 L HA -0.194 4.144 4.340 -0.002 0.000 0.210 261 L C 2.465 179.342 176.870 0.012 0.000 1.092 261 L CA 1.130 55.836 54.840 -0.223 0.000 0.759 261 L CB -0.414 41.410 42.059 -0.392 0.000 0.903 261 L HN 0.267 nan 8.230 nan 0.000 0.435 262 E N 0.110 120.313 120.200 0.005 0.000 2.153 262 E HA -0.231 4.118 4.350 -0.002 0.000 0.194 262 E C 1.828 178.470 176.600 0.069 0.000 0.988 262 E CA 1.162 57.586 56.400 0.041 0.000 0.811 262 E CB 0.080 29.788 29.700 0.014 0.000 0.746 262 E HN 0.442 nan 8.360 nan 0.000 0.466 263 K N -0.050 120.382 120.400 0.053 0.000 2.367 263 K HA 0.211 4.530 4.320 -0.002 0.000 0.194 263 K C 0.369 177.004 176.600 0.058 0.000 1.027 263 K CA -0.058 56.261 56.287 0.052 0.000 1.075 263 K CB 0.873 33.394 32.500 0.035 0.000 0.845 263 K HN -0.024 nan 8.250 nan 0.000 0.529 264 A N 1.617 124.465 122.820 0.047 0.000 2.366 264 A HA 0.265 4.584 4.320 -0.002 0.000 0.249 264 A C -0.120 177.474 177.584 0.017 0.000 1.084 264 A CA -0.341 51.675 52.037 -0.035 0.000 0.794 264 A CB 0.393 19.270 19.000 -0.205 0.000 1.034 264 A HN 0.059 nan 8.150 nan 0.000 0.491 265 R N 0.284 120.768 120.500 -0.026 0.000 2.297 265 R HA 0.335 4.673 4.340 -0.002 0.000 0.308 265 R C -1.630 174.661 176.300 -0.016 0.000 1.029 265 R CA 0.066 56.199 56.100 0.055 0.000 0.929 265 R CB 0.582 30.902 30.300 0.035 0.000 1.046 265 R HN 0.661 nan 8.270 nan 0.000 0.461 266 Y N 0.382 120.686 120.300 0.006 0.000 2.330 266 Y HA 0.300 4.848 4.550 -0.002 0.000 0.336 266 Y C 0.729 176.634 175.900 0.009 0.000 1.036 266 Y CA -0.230 57.874 58.100 0.007 0.000 1.125 266 Y CB 1.762 40.221 38.460 -0.002 0.000 1.194 266 Y HN 0.587 nan 8.280 nan 0.000 0.469 267 S N 0.395 116.168 115.700 0.123 0.000 2.579 267 S HA 0.672 5.140 4.470 -0.002 0.000 0.272 267 S C -1.551 173.090 174.600 0.067 0.000 1.141 267 S CA -1.049 57.200 58.200 0.081 0.000 0.843 267 S CB 1.141 64.369 63.200 0.046 0.000 1.122 267 S HN 0.275 nan 8.310 nan 0.000 0.468 268 V N 3.376 123.322 119.914 0.054 0.000 2.427 268 V HA 0.212 4.331 4.120 -0.002 0.000 0.268 268 V C 1.100 177.212 176.094 0.031 0.000 1.046 268 V CA -0.240 62.087 62.300 0.045 0.000 0.970 268 V CB 0.172 32.018 31.823 0.039 0.000 1.001 268 V HN 0.907 nan 8.190 nan 0.000 0.476 269 L N 3.144 124.384 121.223 0.028 0.000 2.209 269 L HA 0.236 4.575 4.340 -0.002 0.000 0.207 269 L C 1.026 177.904 176.870 0.015 0.000 1.094 269 L CA 1.046 55.895 54.840 0.016 0.000 0.790 269 L CB 0.209 42.275 42.059 0.012 0.000 0.932 269 L HN 0.768 nan 8.230 nan 0.000 0.447 270 E N -0.492 119.720 120.200 0.020 0.000 2.378 270 E HA 0.242 4.591 4.350 -0.002 0.000 0.283 270 E C -1.180 175.434 176.600 0.022 0.000 0.979 270 E CA -0.698 55.712 56.400 0.018 0.000 0.795 270 E CB 1.733 31.442 29.700 0.014 0.000 1.221 270 E HN -0.096 nan 8.360 nan 0.000 0.428 271 R N 3.333 123.845 120.500 0.020 0.000 2.409 271 R HA 0.272 4.610 4.340 -0.002 0.000 0.313 271 R C -1.322 174.989 176.300 0.019 0.000 0.953 271 R CA -0.429 55.684 56.100 0.021 0.000 0.849 271 R CB 1.595 31.908 30.300 0.020 0.000 1.171 271 R HN 0.630 nan 8.270 nan 0.000 0.458 272 E N 4.009 124.222 120.200 0.021 0.000 2.129 272 E HA 0.175 4.524 4.350 -0.002 0.000 0.268 272 E C -1.273 175.340 176.600 0.022 0.000 0.900 272 E CA -0.735 55.677 56.400 0.020 0.000 0.755 272 E CB 1.103 30.815 29.700 0.020 0.000 1.117 272 E HN 0.491 nan 8.360 nan 0.000 0.410 273 D N 4.895 125.308 120.400 0.021 0.000 2.256 273 D HA 0.260 4.899 4.640 -0.002 0.000 0.240 273 D C -0.474 175.841 176.300 0.025 0.000 1.062 273 D CA -0.305 53.710 54.000 0.025 0.000 0.832 273 D CB 1.466 42.279 40.800 0.023 0.000 1.135 273 D HN 0.403 nan 8.370 nan 0.000 0.484 274 K N 0.577 120.996 120.400 0.031 0.000 2.502 274 K HA 0.559 4.877 4.320 -0.002 0.000 0.257 274 K C -3.292 173.336 176.600 0.047 0.000 0.938 274 K CA -1.752 54.555 56.287 0.033 0.000 0.819 274 K CB 2.995 35.513 32.500 0.030 0.000 1.333 274 K HN -0.012 nan 8.250 nan 0.000 0.434 275 P HA 0.081 nan 4.420 nan 0.000 0.280 275 P C -0.683 176.665 177.300 0.081 0.000 1.244 275 P CA 0.025 63.164 63.100 0.066 0.000 0.784 275 P CB 1.207 32.935 31.700 0.047 0.000 0.913 276 T N -0.924 113.707 114.554 0.127 0.000 2.887 276 T HA 0.796 5.145 4.350 -0.002 0.000 0.292 276 T C -0.230 174.602 174.700 0.221 0.000 1.087 276 T CA -0.631 61.553 62.100 0.141 0.000 1.009 276 T CB 1.577 70.511 68.868 0.111 0.000 1.203 276 T HN 0.558 nan 8.240 nan 0.000 0.518 277 T N -1.867 112.816 114.554 0.214 0.000 2.883 277 T HA 0.790 5.138 4.350 -0.002 0.000 0.296 277 T C -0.686 174.189 174.700 0.293 0.000 1.117 277 T CA -0.750 61.510 62.100 0.266 0.000 1.006 277 T CB 1.503 70.475 68.868 0.173 0.000 1.191 277 T HN 1.317 nan 8.240 nan 0.000 0.508 278 S N 0.231 116.162 115.700 0.384 0.000 2.538 278 S HA 0.680 5.149 4.470 -0.002 0.000 0.288 278 S C -1.034 173.834 174.600 0.447 0.000 1.108 278 S CA -1.062 57.381 58.200 0.407 0.000 0.971 278 S CB 1.417 64.939 63.200 0.538 0.000 1.041 278 S HN 0.826 nan 8.310 nan 0.000 0.483 279 K N 2.376 122.868 120.400 0.154 0.000 2.123 279 K HA 0.587 4.906 4.320 -0.002 0.000 0.259 279 K C -2.593 173.579 176.600 -0.714 0.000 0.960 279 K CA -2.322 53.882 56.287 -0.138 0.000 0.872 279 K CB 1.222 33.671 32.500 -0.084 0.000 1.079 279 K HN 0.499 nan 8.250 nan 0.000 0.440 280 P HA 0.042 nan 4.420 nan 0.000 0.274 280 P C -0.137 176.727 177.300 -0.727 0.000 1.237 280 P CA -0.329 61.825 63.100 -1.578 0.000 0.793 280 P CB 0.699 31.764 31.700 -1.058 0.000 0.977 281 G N 0.505 108.908 108.800 -0.661 0.000 2.634 281 G HA2 0.432 4.391 3.960 -0.002 0.000 0.255 281 G HA3 0.432 4.391 3.960 -0.002 0.000 0.255 281 G C 0.002 174.535 174.900 -0.610 0.000 1.205 281 G CA -0.240 44.587 45.100 -0.454 0.000 0.884 281 G HN 0.690 nan 8.290 nan 0.000 0.549 282 A N 1.148 123.571 122.820 -0.661 0.000 2.429 282 A HA 0.544 4.863 4.320 -0.002 0.000 0.242 282 A C -1.545 175.571 177.584 -0.780 0.000 1.088 282 A CA -0.720 50.637 52.037 -1.133 0.000 0.784 282 A CB -0.113 18.531 19.000 -0.594 0.000 1.038 282 A HN 0.578 nan 8.150 nan 0.000 0.501 283 P HA 0.177 nan 4.420 nan 0.000 0.272 283 P C -0.598 176.524 177.300 -0.297 0.000 1.230 283 P CA -0.041 62.812 63.100 -0.411 0.000 0.788 283 P CB 0.176 31.785 31.700 -0.152 0.000 0.949 284 F N 0.885 120.780 119.950 -0.092 0.000 2.553 284 F HA 0.120 4.646 4.527 -0.002 0.000 0.356 284 F C 1.374 177.138 175.800 -0.060 0.000 1.142 284 F CA 0.257 58.214 58.000 -0.071 0.000 1.322 284 F CB -0.360 38.613 39.000 -0.046 0.000 1.126 284 F HN 0.190 nan 8.300 nan 0.000 0.599 285 I N -2.136 118.542 120.570 0.180 0.000 3.237 285 I HA 0.475 4.644 4.170 -0.002 0.000 0.308 285 I C 0.885 177.031 176.117 0.048 0.000 1.093 285 I CA -0.828 60.518 61.300 0.077 0.000 1.001 285 I CB 1.179 39.204 38.000 0.043 0.000 1.245 285 I HN 0.428 nan 8.210 nan 0.000 0.485 286 T N 0.936 115.491 114.554 0.002 0.000 2.665 286 T HA -0.190 4.158 4.350 -0.002 0.000 0.268 286 T C 1.932 176.623 174.700 -0.016 0.000 1.035 286 T CA 2.472 64.559 62.100 -0.022 0.000 1.151 286 T CB -0.496 68.358 68.868 -0.022 0.000 0.862 286 T HN 0.851 nan 8.240 nan 0.000 0.438 287 S N 1.858 117.556 115.700 -0.003 0.000 2.368 287 S HA -0.153 4.316 4.470 -0.002 0.000 0.224 287 S C 2.320 176.908 174.600 -0.020 0.000 1.029 287 S CA 1.705 59.889 58.200 -0.027 0.000 0.988 287 S CB -1.205 61.971 63.200 -0.041 0.000 0.838 287 S HN 0.711 nan 8.310 nan 0.000 0.462 288 T N 0.305 114.877 114.554 0.030 0.000 2.951 288 T HA 0.111 4.459 4.350 -0.002 0.000 0.268 288 T C 1.705 176.386 174.700 -0.033 0.000 1.073 288 T CA 0.896 63.050 62.100 0.090 0.000 1.134 288 T CB -0.609 68.387 68.868 0.214 0.000 0.884 288 T HN 0.272 nan 8.240 nan 0.000 0.479 289 L N 1.204 122.305 121.223 -0.204 0.000 2.027 289 L HA 0.031 4.369 4.340 -0.002 0.000 0.206 289 L C 2.686 179.349 176.870 -0.345 0.000 1.074 289 L CA 1.684 56.146 54.840 -0.630 0.000 0.745 289 L CB -0.865 40.938 42.059 -0.427 0.000 0.898 289 L HN 0.233 nan 8.230 nan 0.000 0.433 290 Q N -0.863 118.842 119.800 -0.158 0.000 2.096 290 Q HA -0.274 4.065 4.340 -0.002 0.000 0.204 290 Q C 2.225 178.188 176.000 -0.062 0.000 0.982 290 Q CA 2.239 57.997 55.803 -0.074 0.000 0.850 290 Q CB -0.243 28.476 28.738 -0.032 0.000 0.901 290 Q HN 0.673 nan 8.270 nan 0.000 0.422 291 Q N -0.024 119.741 119.800 -0.059 0.000 2.046 291 Q HA -0.123 4.216 4.340 -0.002 0.000 0.200 291 Q C 2.145 178.127 176.000 -0.030 0.000 0.975 291 Q CA 1.335 57.124 55.803 -0.022 0.000 0.836 291 Q CB -0.205 28.535 28.738 0.003 0.000 0.896 291 Q HN 0.378 nan 8.270 nan 0.000 0.428 292 A N 1.048 123.829 122.820 -0.064 0.000 1.930 292 A HA -0.052 4.267 4.320 -0.002 0.000 0.217 292 A C 2.284 179.806 177.584 -0.103 0.000 1.175 292 A CA 1.433 53.445 52.037 -0.041 0.000 0.627 292 A CB -0.709 18.310 19.000 0.031 0.000 0.815 292 A HN 0.382 nan 8.150 nan 0.000 0.443 293 A N -0.879 121.844 122.820 -0.162 0.000 1.969 293 A HA -0.063 4.255 4.320 -0.002 0.000 0.218 293 A C 2.437 179.953 177.584 -0.113 0.000 1.169 293 A CA 2.058 54.012 52.037 -0.139 0.000 0.635 293 A CB -0.767 18.224 19.000 -0.014 0.000 0.810 293 A HN 0.521 nan 8.150 nan 0.000 0.445 294 S N -0.912 114.765 115.700 -0.039 0.000 2.335 294 S HA -0.120 4.349 4.470 -0.002 0.000 0.217 294 S C 2.091 176.673 174.600 -0.031 0.000 1.032 294 S CA 2.108 60.306 58.200 -0.005 0.000 0.985 294 S CB -0.554 62.660 63.200 0.024 0.000 0.896 294 S HN 0.604 nan 8.310 nan 0.000 0.445 295 T N 2.250 116.789 114.554 -0.024 0.000 2.821 295 T HA 0.044 4.393 4.350 -0.002 0.000 0.267 295 T C 1.925 176.603 174.700 -0.037 0.000 1.046 295 T CA 0.923 63.013 62.100 -0.016 0.000 1.139 295 T CB -0.134 68.737 68.868 0.005 0.000 0.871 295 T HN 0.386 nan 8.240 nan 0.000 0.454 296 R N 0.239 120.702 120.500 -0.062 0.000 2.128 296 R HA 0.297 4.636 4.340 -0.002 0.000 0.211 296 R C 1.896 178.100 176.300 -0.159 0.000 1.067 296 R CA 0.621 56.676 56.100 -0.074 0.000 1.010 296 R CB -0.057 30.223 30.300 -0.033 0.000 0.922 296 R HN 0.340 nan 8.270 nan 0.000 0.457 297 L N -0.835 120.210 121.223 -0.297 0.000 2.701 297 L HA 0.326 4.665 4.340 -0.002 0.000 0.238 297 L C 0.872 177.462 176.870 -0.467 0.000 1.106 297 L CA 0.253 54.761 54.840 -0.554 0.000 0.898 297 L CB 0.664 42.026 42.059 -1.160 0.000 1.188 297 L HN 0.383 nan 8.230 nan 0.000 0.508 298 G N 0.470 109.137 108.800 -0.223 0.000 2.147 298 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.244 298 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.244 298 G C -0.046 174.942 174.900 0.147 0.000 1.005 298 G CA -0.293 44.788 45.100 -0.032 0.000 0.713 298 G HN 0.088 nan 8.290 nan 0.000 0.515 299 F N 1.259 121.209 119.950 -0.002 0.000 2.396 299 F HA 0.616 5.141 4.527 -0.002 0.000 0.343 299 F C 1.314 177.112 175.800 -0.003 0.000 1.104 299 F CA -1.072 56.927 58.000 -0.002 0.000 1.161 299 F CB 0.877 39.873 39.000 -0.007 0.000 1.146 299 F HN 0.196 nan 8.300 nan 0.000 0.522 300 G N 1.433 110.344 108.800 0.186 0.000 2.569 300 G HA2 0.367 4.326 3.960 -0.002 0.000 0.249 300 G HA3 0.367 4.326 3.960 -0.002 0.000 0.249 300 G C 0.992 175.948 174.900 0.094 0.000 1.216 300 G CA -0.245 44.917 45.100 0.102 0.000 0.845 300 G HN 0.647 nan 8.290 nan 0.000 0.568 301 V N 0.482 120.445 119.914 0.083 0.000 2.324 301 V HA -0.217 3.901 4.120 -0.002 0.000 0.250 301 V C 2.490 178.618 176.094 0.056 0.000 1.060 301 V CA 2.337 64.680 62.300 0.073 0.000 1.042 301 V CB -0.846 31.029 31.823 0.087 0.000 0.650 301 V HN 0.758 nan 8.190 nan 0.000 0.450 302 K N 0.871 121.300 120.400 0.049 0.000 2.002 302 K HA -0.263 4.056 4.320 -0.002 0.000 0.209 302 K C 2.450 179.049 176.600 -0.002 0.000 1.048 302 K CA 2.163 58.467 56.287 0.027 0.000 0.930 302 K CB -0.300 32.216 32.500 0.026 0.000 0.714 302 K HN 0.555 nan 8.250 nan 0.000 0.438 303 K N -0.007 120.377 120.400 -0.026 0.000 2.020 303 K HA -0.162 4.157 4.320 -0.002 0.000 0.212 303 K C 1.959 178.504 176.600 -0.092 0.000 1.050 303 K CA 2.256 58.482 56.287 -0.101 0.000 0.929 303 K CB -0.238 32.145 32.500 -0.194 0.000 0.714 303 K HN 0.169 nan 8.250 nan 0.000 0.443 304 T N 1.279 115.819 114.554 -0.023 0.000 2.665 304 T HA -0.170 4.178 4.350 -0.002 0.000 0.268 304 T C 1.782 176.489 174.700 0.012 0.000 1.035 304 T CA 1.623 63.741 62.100 0.031 0.000 1.151 304 T CB -0.085 68.829 68.868 0.078 0.000 0.862 304 T HN 0.191 nan 8.240 nan 0.000 0.438 305 M N 0.167 119.772 119.600 0.007 0.000 2.229 305 M HA 0.164 4.642 4.480 -0.002 0.000 0.264 305 M C 2.244 178.548 176.300 0.007 0.000 1.063 305 M CA 1.228 56.529 55.300 0.001 0.000 1.114 305 M CB -1.090 31.512 32.600 0.003 0.000 1.387 305 M HN 0.302 nan 8.290 nan 0.000 0.420 306 M N -0.970 118.632 119.600 0.002 0.000 2.132 306 M HA -0.173 4.306 4.480 -0.002 0.000 0.263 306 M C 2.180 178.492 176.300 0.020 0.000 1.065 306 M CA 1.464 56.769 55.300 0.009 0.000 1.122 306 M CB -0.215 32.380 32.600 -0.008 0.000 1.365 306 M HN 0.188 nan 8.290 nan 0.000 0.411 307 M N -0.770 118.831 119.600 0.002 0.000 2.200 307 M HA -0.094 4.385 4.480 -0.002 0.000 0.265 307 M C 2.395 178.744 176.300 0.083 0.000 1.066 307 M CA 1.396 56.712 55.300 0.027 0.000 1.127 307 M CB -0.524 32.070 32.600 -0.011 0.000 1.379 307 M HN 0.344 nan 8.290 nan 0.000 0.420 308 A N 0.119 122.982 122.820 0.073 0.000 1.902 308 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 308 A C 2.032 179.700 177.584 0.139 0.000 1.181 308 A CA 1.865 53.961 52.037 0.097 0.000 0.623 308 A CB -0.845 18.177 19.000 0.036 0.000 0.818 308 A HN 0.592 nan 8.150 nan 0.000 0.443 309 Q N -0.465 119.402 119.800 0.112 0.000 2.084 309 Q HA -0.193 4.145 4.340 -0.002 0.000 0.202 309 Q C 2.264 178.393 176.000 0.215 0.000 0.978 309 Q CA 1.480 57.390 55.803 0.179 0.000 0.844 309 Q CB -0.144 28.668 28.738 0.125 0.000 0.898 309 Q HN 0.655 nan 8.270 nan 0.000 0.426 310 R N -0.008 120.578 120.500 0.144 0.000 2.096 310 R HA -0.102 4.237 4.340 -0.002 0.000 0.235 310 R C 2.447 178.837 176.300 0.151 0.000 1.127 310 R CA 1.207 57.379 56.100 0.121 0.000 0.968 310 R CB -0.333 30.020 30.300 0.089 0.000 0.861 310 R HN 0.338 nan 8.270 nan 0.000 0.440 311 L N -0.417 120.932 121.223 0.211 0.000 2.083 311 L HA -0.208 4.131 4.340 -0.002 0.000 0.209 311 L C 2.502 179.528 176.870 0.261 0.000 1.083 311 L CA 1.246 56.265 54.840 0.298 0.000 0.752 311 L CB -0.540 41.726 42.059 0.345 0.000 0.899 311 L HN 0.180 nan 8.230 nan 0.000 0.433 312 Y N 1.061 121.451 120.300 0.150 0.000 2.163 312 Y HA -0.211 4.338 4.550 -0.002 0.000 0.288 312 Y C 2.359 178.328 175.900 0.113 0.000 1.136 312 Y CA 1.532 59.721 58.100 0.149 0.000 1.147 312 Y CB -0.228 38.333 38.460 0.168 0.000 0.987 312 Y HN 0.150 nan 8.280 nan 0.000 0.509 313 E N 0.021 120.112 120.200 -0.183 0.000 2.268 313 E HA -0.097 4.252 4.350 -0.002 0.000 0.195 313 E C 1.969 178.426 176.600 -0.239 0.000 0.995 313 E CA 0.663 56.894 56.400 -0.281 0.000 0.836 313 E CB -0.170 29.508 29.700 -0.037 0.000 0.763 313 E HN 0.582 nan 8.360 nan 0.000 0.491 314 A N 0.145 122.838 122.820 -0.212 0.000 2.218 314 A HA 0.267 4.585 4.320 -0.002 0.000 0.209 314 A C 1.695 178.930 177.584 -0.582 0.000 1.168 314 A CA 0.759 52.581 52.037 -0.359 0.000 0.804 314 A CB -0.042 18.760 19.000 -0.329 0.000 0.834 314 A HN 0.306 nan 8.150 nan 0.000 0.482 315 G N -2.405 106.164 108.800 -0.385 0.000 2.141 315 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.242 315 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.242 315 G C 0.436 175.257 174.900 -0.132 0.000 0.982 315 G CA 0.572 45.520 45.100 -0.254 0.000 0.662 315 G HN 0.431 nan 8.290 nan 0.000 0.527 316 Y N 0.079 120.438 120.300 0.098 0.000 2.503 316 Y HA 0.462 5.010 4.550 -0.002 0.000 0.278 316 Y C 1.810 177.883 175.900 0.288 0.000 1.111 316 Y CA 0.354 58.551 58.100 0.163 0.000 1.270 316 Y CB 0.204 38.720 38.460 0.092 0.000 1.063 316 Y HN 0.663 nan 8.280 nan 0.000 0.548 317 I N -3.434 117.371 120.570 0.393 0.000 3.191 317 I HA 0.598 4.766 4.170 -0.002 0.000 0.313 317 I C 0.028 176.331 176.117 0.311 0.000 1.193 317 I CA -1.321 60.165 61.300 0.309 0.000 0.968 317 I CB 1.942 40.117 38.000 0.292 0.000 1.262 317 I HN -0.124 nan 8.210 nan 0.000 0.456 318 T N -0.348 114.336 114.554 0.216 0.000 2.726 318 T HA 0.218 4.566 4.350 -0.002 0.000 0.294 318 T C -0.128 174.727 174.700 0.258 0.000 1.013 318 T CA -0.049 62.203 62.100 0.253 0.000 0.996 318 T CB 0.392 69.335 68.868 0.125 0.000 1.016 318 T HN 0.528 nan 8.240 nan 0.000 0.529 319 Y N 2.609 122.908 120.300 -0.003 0.000 2.811 319 Y HA 0.098 4.647 4.550 -0.002 0.000 0.334 319 Y C 1.598 177.361 175.900 -0.228 0.000 1.247 319 Y CA -0.885 56.970 58.100 -0.408 0.000 1.526 319 Y CB 0.487 38.706 38.460 -0.401 0.000 1.284 319 Y HN 0.647 nan 8.280 nan 0.000 0.586 320 M N 4.483 123.616 119.600 -0.778 0.000 2.495 320 M HA 0.277 4.756 4.480 -0.002 0.000 0.237 320 M C -0.621 175.374 176.300 -0.508 0.000 1.131 320 M CA 0.933 55.958 55.300 -0.458 0.000 1.032 320 M CB -0.284 32.149 32.600 -0.279 0.000 1.513 320 M HN 0.547 nan 8.290 nan 0.000 0.488 321 R N 1.296 121.281 120.500 -0.859 0.000 2.287 321 R HA 0.548 4.887 4.340 -0.002 0.000 0.316 321 R C -0.764 175.409 176.300 -0.210 0.000 1.050 321 R CA -0.012 55.807 56.100 -0.468 0.000 0.983 321 R CB 1.136 31.155 30.300 -0.467 0.000 1.140 321 R HN 0.256 nan 8.270 nan 0.000 0.528 322 T N -0.518 113.977 114.554 -0.099 0.000 2.885 322 T HA 0.148 4.496 4.350 -0.002 0.000 0.322 322 T C -0.881 173.820 174.700 0.001 0.000 1.387 322 T CA -0.533 61.557 62.100 -0.016 0.000 1.041 322 T CB 1.797 70.665 68.868 0.001 0.000 1.287 322 T HN 0.411 nan 8.240 nan 0.000 0.491 323 D N 1.340 121.749 120.400 0.015 0.000 2.500 323 D HA 0.204 4.843 4.640 -0.002 0.000 0.217 323 D C 0.061 176.374 176.300 0.021 0.000 1.159 323 D CA 0.018 54.029 54.000 0.018 0.000 0.828 323 D CB 1.015 41.827 40.800 0.019 0.000 1.039 323 D HN 0.436 nan 8.370 nan 0.000 0.512 324 S N -0.112 115.603 115.700 0.025 0.000 2.508 324 S HA 0.240 4.708 4.470 -0.002 0.000 0.284 324 S C 1.170 175.789 174.600 0.032 0.000 1.192 324 S CA -0.322 57.896 58.200 0.029 0.000 1.070 324 S CB 1.287 64.507 63.200 0.032 0.000 1.004 324 S HN 0.118 nan 8.310 nan 0.000 0.493 325 T N 1.232 115.809 114.554 0.039 0.000 3.163 325 T HA 0.192 4.541 4.350 -0.002 0.000 0.252 325 T C 0.647 175.393 174.700 0.076 0.000 1.056 325 T CA -0.502 61.621 62.100 0.039 0.000 0.947 325 T CB -0.578 68.314 68.868 0.040 0.000 1.016 325 T HN 0.649 nan 8.240 nan 0.000 0.554 326 N N 1.519 120.261 118.700 0.070 0.000 2.479 326 N HA 0.200 4.939 4.740 -0.002 0.000 0.257 326 N C -0.937 174.625 175.510 0.086 0.000 1.232 326 N CA -0.032 53.065 53.050 0.078 0.000 0.920 326 N CB 0.515 39.035 38.487 0.057 0.000 1.105 326 N HN 0.328 nan 8.380 nan 0.000 0.444 327 L N 1.857 123.142 121.223 0.103 0.000 2.410 327 L HA 0.239 4.577 4.340 -0.002 0.000 0.270 327 L C 0.505 177.434 176.870 0.098 0.000 0.983 327 L CA -0.905 54.007 54.840 0.121 0.000 0.822 327 L CB 1.932 44.104 42.059 0.188 0.000 1.285 327 L HN 0.619 nan 8.230 nan 0.000 0.409 328 S N 0.883 116.635 115.700 0.087 0.000 2.580 328 S HA 0.001 4.470 4.470 -0.002 0.000 0.266 328 S C 0.762 175.409 174.600 0.079 0.000 1.354 328 S CA -0.156 58.087 58.200 0.072 0.000 1.008 328 S CB 1.215 64.453 63.200 0.063 0.000 0.898 328 S HN 0.821 nan 8.310 nan 0.000 0.555 329 Q N 0.197 120.034 119.800 0.062 0.000 2.119 329 Q HA -0.178 4.161 4.340 -0.002 0.000 0.201 329 Q C 0.924 176.965 176.000 0.068 0.000 0.972 329 Q CA 1.740 57.578 55.803 0.058 0.000 0.847 329 Q CB -0.248 28.516 28.738 0.044 0.000 0.903 329 Q HN 0.819 nan 8.270 nan 0.000 0.433 330 D N 0.068 120.509 120.400 0.068 0.000 2.144 330 D HA -0.104 4.534 4.640 -0.002 0.000 0.200 330 D C 1.650 178.012 176.300 0.104 0.000 0.978 330 D CA 1.242 55.286 54.000 0.073 0.000 0.833 330 D CB -0.117 40.718 40.800 0.059 0.000 0.961 330 D HN 0.387 nan 8.370 nan 0.000 0.470 331 A N 0.454 123.347 122.820 0.122 0.000 1.898 331 A HA -0.104 4.214 4.320 -0.002 0.000 0.216 331 A C 2.508 180.251 177.584 0.264 0.000 1.181 331 A CA 0.979 53.135 52.037 0.197 0.000 0.620 331 A CB -0.667 18.437 19.000 0.174 0.000 0.819 331 A HN 0.134 nan 8.150 nan 0.000 0.442 332 V N 1.195 121.216 119.914 0.178 0.000 2.358 332 V HA -0.268 3.851 4.120 -0.002 0.000 0.246 332 V C 2.478 178.621 176.094 0.081 0.000 1.047 332 V CA 2.095 64.462 62.300 0.111 0.000 1.035 332 V CB -0.963 30.907 31.823 0.078 0.000 0.658 332 V HN 0.786 nan 8.190 nan 0.000 0.452 333 N N 0.635 119.388 118.700 0.087 0.000 2.043 333 N HA -0.259 4.480 4.740 -0.002 0.000 0.193 333 N C 2.148 177.716 175.510 0.098 0.000 1.037 333 N CA 2.416 55.513 53.050 0.078 0.000 0.851 333 N CB -0.149 38.381 38.487 0.071 0.000 1.027 333 N HN 0.638 nan 8.380 nan 0.000 0.422 334 M N 0.157 119.833 119.600 0.128 0.000 2.108 334 M HA -0.094 4.384 4.480 -0.002 0.000 0.261 334 M C 2.139 178.542 176.300 0.171 0.000 1.066 334 M CA 1.621 57.015 55.300 0.158 0.000 1.107 334 M CB -0.532 32.175 32.600 0.179 0.000 1.356 334 M HN -0.019 nan 8.290 nan 0.000 0.406 335 V N 0.740 120.729 119.914 0.126 0.000 2.488 335 V HA -0.135 3.983 4.120 -0.002 0.000 0.246 335 V C 2.463 178.584 176.094 0.045 0.000 1.046 335 V CA 1.657 63.960 62.300 0.006 0.000 1.053 335 V CB -0.495 31.076 31.823 -0.420 0.000 0.679 335 V HN 0.582 nan 8.190 nan 0.000 0.458 336 R N -0.010 120.513 120.500 0.038 0.000 2.096 336 R HA -0.098 4.241 4.340 -0.002 0.000 0.235 336 R C 2.330 178.691 176.300 0.102 0.000 1.127 336 R CA 1.451 57.589 56.100 0.063 0.000 0.968 336 R CB -0.873 29.454 30.300 0.045 0.000 0.861 336 R HN 0.621 nan 8.270 nan 0.000 0.440 337 G N 0.019 108.886 108.800 0.111 0.000 2.418 337 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.217 337 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.217 337 G C 1.222 176.197 174.900 0.125 0.000 1.158 337 G CA 0.671 45.835 45.100 0.108 0.000 0.771 337 G HN 0.335 nan 8.290 nan 0.000 0.545 338 Y N 1.206 121.545 120.300 0.065 0.000 2.145 338 Y HA -0.099 4.450 4.550 -0.002 0.000 0.286 338 Y C 2.648 178.593 175.900 0.075 0.000 1.145 338 Y CA 1.566 59.711 58.100 0.075 0.000 1.148 338 Y CB -0.190 38.336 38.460 0.110 0.000 0.981 338 Y HN 0.181 nan 8.280 nan 0.000 0.507 339 I N -0.996 119.757 120.570 0.306 0.000 2.208 339 I HA -0.353 3.815 4.170 -0.002 0.000 0.245 339 I C 2.808 179.036 176.117 0.185 0.000 1.097 339 I CA 1.755 63.252 61.300 0.329 0.000 1.363 339 I CB -0.700 37.468 38.000 0.280 0.000 1.051 339 I HN 0.213 nan 8.210 nan 0.000 0.413 340 S N 0.490 116.259 115.700 0.116 0.000 2.368 340 S HA -0.214 4.254 4.470 -0.002 0.000 0.225 340 S C 1.707 176.313 174.600 0.009 0.000 1.030 340 S CA 1.912 60.161 58.200 0.082 0.000 0.999 340 S CB -0.282 62.958 63.200 0.065 0.000 0.844 340 S HN 0.382 nan 8.310 nan 0.000 0.459 341 D N 1.138 121.499 120.400 -0.065 0.000 2.149 341 D HA 0.035 4.674 4.640 -0.002 0.000 0.201 341 D C 1.557 177.710 176.300 -0.245 0.000 0.972 341 D CA 0.846 54.764 54.000 -0.138 0.000 0.835 341 D CB -0.307 40.393 40.800 -0.166 0.000 0.966 341 D HN 0.431 nan 8.370 nan 0.000 0.476 342 N N -1.185 117.269 118.700 -0.411 0.000 2.250 342 N HA 0.078 4.817 4.740 -0.002 0.000 0.190 342 N C 0.503 175.501 175.510 -0.853 0.000 1.116 342 N CA 0.159 52.799 53.050 -0.684 0.000 0.881 342 N CB 0.692 38.525 38.487 -1.090 0.000 1.006 342 N HN 0.151 nan 8.380 nan 0.000 0.491 343 F N -0.109 119.764 119.950 -0.128 0.000 2.658 343 F HA 0.389 4.915 4.527 -0.002 0.000 0.293 343 F C 1.323 177.124 175.800 0.002 0.000 0.986 343 F CA 0.394 58.267 58.000 -0.212 0.000 1.182 343 F CB 0.369 39.115 39.000 -0.423 0.000 0.965 343 F HN -0.057 nan 8.300 nan 0.000 0.659 344 G N 0.692 109.651 108.800 0.264 0.000 2.479 344 G HA2 -0.144 3.814 3.960 -0.002 0.000 0.686 344 G HA3 -0.144 3.814 3.960 -0.002 0.000 0.686 344 G C 0.224 175.309 174.900 0.308 0.000 1.295 344 G CA -0.407 44.849 45.100 0.260 0.000 0.922 344 G HN 0.102 nan 8.290 nan 0.000 0.582 345 K N 0.110 120.621 120.400 0.186 0.000 2.063 345 K HA -0.086 4.233 4.320 -0.002 0.000 0.208 345 K C 2.368 179.026 176.600 0.096 0.000 1.048 345 K CA 1.780 58.138 56.287 0.118 0.000 0.928 345 K CB -0.110 32.423 32.500 0.055 0.000 0.713 345 K HN 0.472 nan 8.250 nan 0.000 0.442 346 K N -0.030 120.413 120.400 0.071 0.000 2.280 346 K HA -0.143 4.176 4.320 -0.002 0.000 0.202 346 K C 1.263 177.792 176.600 -0.119 0.000 1.047 346 K CA 1.231 57.429 56.287 -0.148 0.000 0.942 346 K CB -0.058 32.251 32.500 -0.317 0.000 0.739 346 K HN 0.254 nan 8.250 nan 0.000 0.457 347 Y N -0.082 120.353 120.300 0.226 0.000 2.457 347 Y HA 0.126 4.676 4.550 -0.002 0.000 0.263 347 Y C 0.276 176.259 175.900 0.139 0.000 1.164 347 Y CA -0.425 57.810 58.100 0.226 0.000 1.274 347 Y CB 0.459 39.023 38.460 0.172 0.000 1.097 347 Y HN -0.069 nan 8.280 nan 0.000 0.523 348 L N 2.490 123.836 121.223 0.204 0.000 2.276 348 L HA 0.512 4.851 4.340 -0.002 0.000 0.286 348 L C -2.592 174.320 176.870 0.070 0.000 1.024 348 L CA -2.517 52.402 54.840 0.132 0.000 0.826 348 L CB 0.615 42.746 42.059 0.119 0.000 1.211 348 L HN -0.192 nan 8.230 nan 0.000 0.422 349 P HA 0.056 nan 4.420 nan 0.000 0.270 349 P C 0.457 177.762 177.300 0.008 0.000 1.223 349 P CA -0.163 62.949 63.100 0.021 0.000 0.785 349 P CB 0.623 32.327 31.700 0.007 0.000 0.923 350 E N 0.217 120.414 120.200 -0.005 0.000 2.070 350 E HA -0.117 4.231 4.350 -0.002 0.000 0.197 350 E C -0.210 176.386 176.600 -0.006 0.000 1.004 350 E CA 1.233 57.628 56.400 -0.008 0.000 0.805 350 E CB 0.083 29.773 29.700 -0.016 0.000 0.744 350 E HN 0.395 nan 8.360 nan 0.000 0.451 351 S N 0.358 116.049 115.700 -0.014 0.000 2.599 351 S HA 0.442 4.911 4.470 -0.002 0.000 0.294 351 S C -2.612 171.974 174.600 -0.024 0.000 1.094 351 S CA -1.351 56.839 58.200 -0.016 0.000 0.931 351 S CB 1.830 65.016 63.200 -0.023 0.000 1.093 351 S HN 0.034 nan 8.310 nan 0.000 0.488 352 P HA 0.103 nan 4.420 nan 0.000 0.265 352 P C -0.782 176.479 177.300 -0.065 0.000 1.187 352 P CA -0.098 62.986 63.100 -0.026 0.000 0.766 352 P CB 0.227 31.922 31.700 -0.009 0.000 0.820 353 N N 2.747 121.395 118.700 -0.087 0.000 2.442 353 N HA 0.065 4.804 4.740 -0.002 0.000 0.265 353 N C -0.028 175.334 175.510 -0.248 0.000 1.138 353 N CA 0.167 53.084 53.050 -0.223 0.000 0.956 353 N CB 0.249 38.583 38.487 -0.255 0.000 1.067 353 N HN 0.371 nan 8.380 nan 0.000 0.474 354 Q N 2.298 121.912 119.800 -0.309 0.000 2.307 354 Q HA 0.213 4.552 4.340 -0.002 0.000 0.262 354 Q C -0.576 175.226 176.000 -0.331 0.000 0.961 354 Q CA -0.349 55.338 55.803 -0.194 0.000 0.882 354 Q CB 0.879 29.557 28.738 -0.099 0.000 1.264 354 Q HN 0.605 nan 8.270 nan 0.000 0.446 355 Y N 0.492 120.774 120.300 -0.030 0.000 2.481 355 Y HA 0.324 4.873 4.550 -0.002 0.000 0.247 355 Y C 1.040 176.925 175.900 -0.024 0.000 1.151 355 Y CA 0.127 58.205 58.100 -0.037 0.000 1.238 355 Y CB 0.847 39.277 38.460 -0.050 0.000 1.179 355 Y HN 0.676 nan 8.280 nan 0.000 0.524 356 A N 0.476 123.356 122.820 0.100 0.000 2.297 356 A HA 0.210 4.528 4.320 -0.002 0.000 0.279 356 A C 1.130 178.740 177.584 0.042 0.000 1.219 356 A CA 0.297 52.373 52.037 0.066 0.000 0.827 356 A CB -0.623 18.403 19.000 0.044 0.000 1.129 356 A HN 0.375 nan 8.150 nan 0.000 0.511 364 A N 1.487 124.310 122.820 0.005 0.000 2.390 364 A HA 0.227 4.545 4.320 -0.002 0.000 0.232 364 A C 0.730 178.324 177.584 0.018 0.000 1.233 364 A CA -0.223 51.821 52.037 0.011 0.000 0.907 364 A CB 0.169 19.171 19.000 0.004 0.000 0.967 364 A HN -0.102 nan 8.150 nan 0.000 0.512 365 R N 1.067 121.577 120.500 0.017 0.000 2.784 365 R HA 0.405 4.744 4.340 -0.002 0.000 0.266 365 R C -0.261 176.062 176.300 0.039 0.000 1.044 365 R CA 0.423 56.540 56.100 0.029 0.000 1.151 365 R CB 0.086 30.403 30.300 0.029 0.000 1.037 365 R HN 0.499 nan 8.270 nan 0.000 0.478 366 E N -0.658 119.572 120.200 0.049 0.000 2.393 366 E HA 0.497 4.845 4.350 -0.002 0.000 0.273 366 E C -0.885 175.739 176.600 0.041 0.000 0.918 366 E CA -0.887 55.542 56.400 0.047 0.000 0.773 366 E CB 2.420 32.149 29.700 0.048 0.000 1.275 366 E HN 0.636 nan 8.360 nan 0.000 0.451 367 A N 1.461 124.302 122.820 0.035 0.000 2.346 367 A HA 0.261 4.580 4.320 -0.002 0.000 0.255 367 A C 0.136 177.730 177.584 0.016 0.000 1.113 367 A CA -0.042 52.010 52.037 0.026 0.000 0.798 367 A CB 0.049 19.061 19.000 0.019 0.000 1.073 367 A HN 0.541 nan 8.150 nan 0.000 0.502 368 I N 1.003 121.592 120.570 0.032 0.000 2.363 368 I HA 0.318 4.487 4.170 -0.002 0.000 0.292 368 I C 0.665 176.781 176.117 -0.002 0.000 1.075 368 I CA 0.323 61.645 61.300 0.037 0.000 1.333 368 I CB -0.110 37.937 38.000 0.078 0.000 1.415 368 I HN 0.805 nan 8.210 nan 0.000 0.502 369 R N 6.173 126.615 120.500 -0.096 0.000 2.734 369 R HA 0.647 4.985 4.340 -0.002 0.000 0.271 369 R C -3.197 172.940 176.300 -0.271 0.000 1.021 369 R CA -2.031 53.870 56.100 -0.331 0.000 0.893 369 R CB 0.962 30.826 30.300 -0.726 0.000 1.244 369 R HN 0.049 nan 8.270 nan 0.000 0.464 370 P HA 0.006 nan 4.420 nan 0.000 0.268 370 P C 0.323 177.598 177.300 -0.042 0.000 1.205 370 P CA -0.154 62.912 63.100 -0.057 0.000 0.771 370 P CB 1.195 32.921 31.700 0.042 0.000 0.858 371 S N 0.463 116.251 115.700 0.146 0.000 2.406 371 S HA -0.063 4.406 4.470 -0.002 0.000 0.228 371 S C 0.577 175.246 174.600 0.115 0.000 1.020 371 S CA 0.901 59.167 58.200 0.110 0.000 0.965 371 S CB -0.338 62.950 63.200 0.148 0.000 0.798 371 S HN 0.490 nan 8.310 nan 0.000 0.488 372 D N 0.300 120.818 120.400 0.196 0.000 2.476 372 D HA 0.255 4.893 4.640 -0.002 0.000 0.251 372 D C 0.368 176.839 176.300 0.286 0.000 1.291 372 D CA -0.519 53.605 54.000 0.206 0.000 0.939 372 D CB 1.887 42.806 40.800 0.198 0.000 1.221 372 D HN -0.059 nan 8.370 nan 0.000 0.567 373 V N 4.393 124.471 119.914 0.274 0.000 2.867 373 V HA -0.135 3.983 4.120 -0.002 0.000 0.260 373 V C 1.172 177.498 176.094 0.386 0.000 1.099 373 V CA 1.506 64.005 62.300 0.333 0.000 1.122 373 V CB -0.282 31.668 31.823 0.212 0.000 0.708 373 V HN 0.497 nan 8.190 nan 0.000 0.490 374 N N -0.263 118.632 118.700 0.326 0.000 2.398 374 N HA 0.065 4.803 4.740 -0.002 0.000 0.188 374 N C 0.254 175.896 175.510 0.219 0.000 1.122 374 N CA 0.231 53.472 53.050 0.318 0.000 0.866 374 N CB 0.668 39.317 38.487 0.271 0.000 0.970 374 N HN 0.347 nan 8.380 nan 0.000 0.462 375 V N 3.128 123.174 119.914 0.220 0.000 2.385 375 V HA 0.189 4.308 4.120 -0.002 0.000 0.269 375 V C 0.384 176.504 176.094 0.045 0.000 1.043 375 V CA -0.184 62.180 62.300 0.106 0.000 0.906 375 V CB 0.989 32.876 31.823 0.107 0.000 0.995 375 V HN 0.077 nan 8.190 nan 0.000 0.467 376 M N 3.255 122.791 119.600 -0.107 0.000 2.342 376 M HA 0.408 4.886 4.480 -0.002 0.000 0.332 376 M C 1.424 177.568 176.300 -0.259 0.000 1.166 376 M CA -0.382 54.773 55.300 -0.241 0.000 1.086 376 M CB 0.974 33.431 32.600 -0.239 0.000 1.541 376 M HN 0.650 nan 8.290 nan 0.000 0.462 377 A N 1.824 124.543 122.820 -0.169 0.000 1.948 377 A HA -0.180 4.138 4.320 -0.002 0.000 0.220 377 A C 1.757 179.213 177.584 -0.213 0.000 1.177 377 A CA 1.934 53.879 52.037 -0.152 0.000 0.636 377 A CB -0.516 18.525 19.000 0.069 0.000 0.815 377 A HN 0.870 nan 8.150 nan 0.000 0.449 378 E N 0.194 120.295 120.200 -0.165 0.000 2.268 378 E HA -0.088 4.261 4.350 -0.002 0.000 0.195 378 E C 2.059 178.574 176.600 -0.142 0.000 0.995 378 E CA 1.194 57.518 56.400 -0.127 0.000 0.836 378 E CB -0.215 29.427 29.700 -0.096 0.000 0.763 378 E HN 0.775 nan 8.360 nan 0.000 0.491 379 S N -0.208 115.381 115.700 -0.186 0.000 2.575 379 S HA 0.116 4.585 4.470 -0.002 0.000 0.215 379 S C 0.569 175.032 174.600 -0.228 0.000 0.966 379 S CA -0.341 57.759 58.200 -0.166 0.000 0.911 379 S CB -0.239 62.879 63.200 -0.137 0.000 0.780 379 S HN 0.051 nan 8.310 nan 0.000 0.514 380 L N 2.021 123.041 121.223 -0.339 0.000 2.410 380 L HA 0.334 4.673 4.340 -0.002 0.000 0.273 380 L C -0.119 176.640 176.870 -0.184 0.000 1.152 380 L CA -0.314 54.250 54.840 -0.460 0.000 0.855 380 L CB 0.338 42.023 42.059 -0.624 0.000 1.129 380 L HN 0.031 nan 8.230 nan 0.000 0.463 381 K N 2.043 122.419 120.400 -0.039 0.000 2.227 381 K HA 0.247 4.565 4.320 -0.002 0.000 0.280 381 K C -0.137 176.514 176.600 0.085 0.000 1.041 381 K CA -0.281 56.036 56.287 0.051 0.000 0.905 381 K CB 0.593 33.153 32.500 0.099 0.000 1.068 381 K HN 0.452 nan 8.250 nan 0.000 0.470 382 D N 1.021 121.442 120.400 0.036 0.000 2.981 382 D HA -0.156 4.482 4.640 -0.002 0.000 0.223 382 D C -0.882 175.445 176.300 0.043 0.000 1.151 382 D CA 0.952 54.974 54.000 0.035 0.000 0.827 382 D CB -0.293 40.530 40.800 0.037 0.000 1.101 382 D HN 0.313 nan 8.370 nan 0.000 0.426 383 M N 0.865 120.482 119.600 0.027 0.000 2.311 383 M HA 0.238 4.717 4.480 -0.002 0.000 0.325 383 M C 0.621 176.922 176.300 0.003 0.000 1.061 383 M CA -0.681 54.633 55.300 0.025 0.000 0.957 383 M CB 1.660 34.266 32.600 0.010 0.000 1.646 383 M HN 0.014 nan 8.290 nan 0.000 0.434 384 E N 2.174 122.378 120.200 0.007 0.000 2.410 384 E HA 0.217 4.566 4.350 -0.002 0.000 0.255 384 E C 0.544 177.150 176.600 0.010 0.000 1.194 384 E CA 0.043 56.444 56.400 0.002 0.000 0.955 384 E CB 0.374 30.070 29.700 -0.007 0.000 0.988 384 E HN 0.686 nan 8.360 nan 0.000 0.461 385 A N 1.480 124.310 122.820 0.016 0.000 1.883 385 A HA -0.231 4.088 4.320 -0.002 0.000 0.217 385 A C 1.666 179.296 177.584 0.077 0.000 1.186 385 A CA 1.975 54.034 52.037 0.036 0.000 0.624 385 A CB -0.565 18.458 19.000 0.038 0.000 0.822 385 A HN 0.631 nan 8.150 nan 0.000 0.444 386 D N -0.099 120.343 120.400 0.070 0.000 2.178 386 D HA -0.021 4.618 4.640 -0.002 0.000 0.201 386 D C 2.179 178.556 176.300 0.129 0.000 0.980 386 D CA 1.377 55.454 54.000 0.128 0.000 0.842 386 D CB -0.355 40.389 40.800 -0.093 0.000 0.948 386 D HN 0.434 nan 8.370 nan 0.000 0.472 387 A N 0.589 123.442 122.820 0.055 0.000 1.930 387 A HA -0.207 4.112 4.320 -0.002 0.000 0.217 387 A C 2.105 179.769 177.584 0.132 0.000 1.175 387 A CA 1.246 53.335 52.037 0.086 0.000 0.627 387 A CB -0.516 18.518 19.000 0.056 0.000 0.815 387 A HN 0.200 nan 8.150 nan 0.000 0.443 388 Q N -0.376 119.477 119.800 0.088 0.000 2.124 388 Q HA -0.178 4.161 4.340 -0.002 0.000 0.202 388 Q C 2.026 178.121 176.000 0.159 0.000 0.977 388 Q CA 1.708 57.557 55.803 0.077 0.000 0.850 388 Q CB -0.175 28.568 28.738 0.008 0.000 0.901 388 Q HN 0.650 nan 8.270 nan 0.000 0.429 389 K N 0.269 120.773 120.400 0.173 0.000 2.097 389 K HA -0.164 4.155 4.320 -0.002 0.000 0.206 389 K C 1.985 178.711 176.600 0.210 0.000 1.049 389 K CA 0.878 57.274 56.287 0.183 0.000 0.933 389 K CB -0.109 32.517 32.500 0.211 0.000 0.717 389 K HN 0.072 nan 8.250 nan 0.000 0.442 390 L N 0.065 121.459 121.223 0.285 0.000 2.072 390 L HA -0.153 4.186 4.340 -0.002 0.000 0.205 390 L C 2.152 179.155 176.870 0.222 0.000 1.079 390 L CA 1.480 56.471 54.840 0.252 0.000 0.752 390 L CB -0.511 41.712 42.059 0.274 0.000 0.906 390 L HN 0.152 nan 8.230 nan 0.000 0.436 391 Y N 0.006 120.381 120.300 0.126 0.000 2.165 391 Y HA -0.353 4.196 4.550 -0.002 0.000 0.286 391 Y C 2.751 178.755 175.900 0.174 0.000 1.155 391 Y CA 2.251 60.427 58.100 0.127 0.000 1.164 391 Y CB -0.233 38.255 38.460 0.046 0.000 0.978 391 Y HN 0.381 nan 8.280 nan 0.000 0.513 392 Q N 0.288 120.238 119.800 0.251 0.000 2.096 392 Q HA -0.207 4.131 4.340 -0.002 0.000 0.204 392 Q C 2.177 178.304 176.000 0.212 0.000 0.982 392 Q CA 1.992 57.909 55.803 0.189 0.000 0.850 392 Q CB -0.735 28.089 28.738 0.144 0.000 0.901 392 Q HN 0.591 nan 8.270 nan 0.000 0.422 393 L N -0.191 121.143 121.223 0.185 0.000 2.012 393 L HA -0.133 4.206 4.340 -0.002 0.000 0.210 393 L C 2.041 179.121 176.870 0.350 0.000 1.073 393 L CA 1.771 56.747 54.840 0.226 0.000 0.748 393 L CB -0.506 41.635 42.059 0.137 0.000 0.891 393 L HN 0.390 nan 8.230 nan 0.000 0.431 394 I N -1.971 118.761 120.570 0.269 0.000 2.226 394 I HA -0.323 3.846 4.170 -0.002 0.000 0.245 394 I C 2.289 178.492 176.117 0.144 0.000 1.100 394 I CA 1.842 63.311 61.300 0.280 0.000 1.374 394 I CB -0.483 37.580 38.000 0.104 0.000 1.057 394 I HN 0.505 nan 8.210 nan 0.000 0.413 395 W N 1.996 123.195 121.300 -0.168 0.000 2.355 395 W HA -0.165 4.494 4.660 -0.002 0.000 0.309 395 W C 2.743 179.272 176.519 0.017 0.000 1.206 395 W CA 1.338 58.598 57.345 -0.141 0.000 1.284 395 W CB -0.090 29.195 29.460 -0.291 0.000 1.145 395 W HN -0.126 nan 8.180 nan 0.000 0.502 396 R N -0.251 120.469 120.500 0.367 0.000 2.081 396 R HA -0.221 4.117 4.340 -0.002 0.000 0.235 396 R C 2.153 178.441 176.300 -0.020 0.000 1.131 396 R CA 1.836 58.064 56.100 0.213 0.000 0.960 396 R CB -0.688 29.795 30.300 0.306 0.000 0.856 396 R HN 0.228 nan 8.270 nan 0.000 0.436 397 Q N 0.242 120.023 119.800 -0.030 0.000 2.079 397 Q HA -0.166 4.172 4.340 -0.002 0.000 0.200 397 Q C 1.706 177.546 176.000 -0.266 0.000 0.974 397 Q CA 1.529 57.180 55.803 -0.254 0.000 0.840 397 Q CB -0.268 28.079 28.738 -0.651 0.000 0.898 397 Q HN 0.289 nan 8.270 nan 0.000 0.430 398 F N -0.561 119.182 119.950 -0.345 0.000 2.102 398 F HA -0.139 4.387 4.527 -0.002 0.000 0.298 398 F C 1.739 177.325 175.800 -0.356 0.000 1.105 398 F CA 1.353 59.150 58.000 -0.338 0.000 1.239 398 F CB -0.503 38.314 39.000 -0.305 0.000 0.991 398 F HN -0.039 nan 8.300 nan 0.000 0.474 399 V N 0.768 120.284 119.914 -0.663 0.000 2.295 399 V HA -0.277 3.841 4.120 -0.002 0.000 0.246 399 V C 2.808 178.667 176.094 -0.391 0.000 1.049 399 V CA 1.815 63.696 62.300 -0.698 0.000 1.024 399 V CB -1.659 29.666 31.823 -0.831 0.000 0.648 399 V HN 0.490 nan 8.190 nan 0.000 0.447 400 A N 0.227 122.890 122.820 -0.261 0.000 1.933 400 A HA -0.282 4.036 4.320 -0.002 0.000 0.218 400 A C 2.404 179.893 177.584 -0.158 0.000 1.175 400 A CA 2.030 54.010 52.037 -0.095 0.000 0.628 400 A CB -1.133 17.892 19.000 0.041 0.000 0.814 400 A HN 0.829 nan 8.150 nan 0.000 0.444 401 C N -1.797 117.343 119.300 -0.267 0.000 2.437 401 C HA 0.013 4.472 4.460 -0.002 0.000 0.283 401 C C 1.734 176.701 174.990 -0.039 0.000 1.424 401 C CA 0.964 59.847 59.018 -0.224 0.000 1.782 401 C CB -0.983 26.513 27.740 -0.407 0.000 1.833 401 C HN 0.547 nan 8.230 nan 0.000 0.532 402 Q N 0.209 119.924 119.800 -0.143 0.000 2.198 402 Q HA 0.425 4.763 4.340 -0.002 0.000 0.209 402 Q C 0.290 176.275 176.000 -0.025 0.000 0.848 402 Q CA 0.251 56.001 55.803 -0.088 0.000 0.974 402 Q CB 0.308 28.931 28.738 -0.191 0.000 1.115 402 Q HN 0.754 nan 8.270 nan 0.000 0.494 403 M N 0.366 119.971 119.600 0.010 0.000 2.613 403 M HA 0.243 4.721 4.480 -0.002 0.000 0.301 403 M C 0.593 176.977 176.300 0.140 0.000 1.205 403 M CA -0.506 54.855 55.300 0.102 0.000 0.950 403 M CB 1.314 33.989 32.600 0.125 0.000 1.585 403 M HN -0.078 nan 8.290 nan 0.000 0.490 404 T N -1.060 113.609 114.554 0.191 0.000 2.860 404 T HA 0.376 4.725 4.350 -0.002 0.000 0.299 404 T C -2.622 172.247 174.700 0.283 0.000 1.045 404 T CA -1.546 60.671 62.100 0.195 0.000 1.071 404 T CB 0.012 69.001 68.868 0.202 0.000 0.985 404 T HN 0.262 nan 8.240 nan 0.000 0.537 405 P HA 0.357 nan 4.420 nan 0.000 0.269 405 P C -0.591 176.875 177.300 0.278 0.000 1.209 405 P CA -0.381 62.920 63.100 0.335 0.000 0.776 405 P CB 0.182 32.005 31.700 0.206 0.000 0.876 406 A N 3.187 126.141 122.820 0.224 0.000 2.371 406 A HA 0.328 4.647 4.320 -0.002 0.000 0.257 406 A C -0.013 177.547 177.584 -0.040 0.000 1.089 406 A CA -0.034 51.932 52.037 -0.118 0.000 0.794 406 A CB -0.049 18.764 19.000 -0.312 0.000 1.029 406 A HN 0.450 nan 8.150 nan 0.000 0.488 407 K N 0.897 121.199 120.400 -0.165 0.000 2.270 407 K HA 0.574 4.893 4.320 -0.002 0.000 0.255 407 K C -1.787 174.626 176.600 -0.312 0.000 0.936 407 K CA -0.152 56.089 56.287 -0.077 0.000 0.809 407 K CB 1.760 34.292 32.500 0.054 0.000 1.131 407 K HN 0.677 nan 8.250 nan 0.000 0.427 408 Y N 0.135 120.466 120.300 0.053 0.000 2.536 408 Y HA 0.254 4.803 4.550 -0.003 0.000 0.347 408 Y C -0.447 175.472 175.900 0.031 0.000 1.000 408 Y CA -1.044 57.077 58.100 0.034 0.000 1.051 408 Y CB 1.823 40.299 38.460 0.027 0.000 1.259 408 Y HN 0.462 nan 8.280 nan 0.000 0.468 409 D N 1.381 121.897 120.400 0.193 0.000 2.454 409 D HA 0.310 4.949 4.640 -0.002 0.000 0.225 409 D C -0.834 175.531 176.300 0.110 0.000 1.081 409 D CA -0.123 53.947 54.000 0.117 0.000 0.864 409 D CB 1.312 42.158 40.800 0.075 0.000 1.040 409 D HN 0.357 nan 8.370 nan 0.000 0.517 410 S N 0.864 116.617 115.700 0.089 0.000 2.616 410 S HA 0.672 5.141 4.470 -0.002 0.000 0.277 410 S C 0.228 174.852 174.600 0.040 0.000 1.234 410 S CA -0.433 57.798 58.200 0.053 0.000 1.028 410 S CB 1.515 64.736 63.200 0.034 0.000 0.988 410 S HN 0.276 nan 8.310 nan 0.000 0.522 411 T N 2.019 116.591 114.554 0.029 0.000 2.952 411 T HA 0.517 4.865 4.350 -0.002 0.000 0.305 411 T C -0.892 173.823 174.700 0.024 0.000 1.064 411 T CA -0.523 61.594 62.100 0.027 0.000 1.008 411 T CB 1.743 70.627 68.868 0.028 0.000 1.078 411 T HN 0.491 nan 8.240 nan 0.000 0.459 412 T N 3.571 118.140 114.554 0.025 0.000 2.812 412 T HA 0.598 4.946 4.350 -0.002 0.000 0.282 412 T C -0.573 174.145 174.700 0.031 0.000 0.990 412 T CA -0.582 61.535 62.100 0.028 0.000 0.960 412 T CB 0.618 69.503 68.868 0.028 0.000 0.948 412 T HN 0.326 nan 8.240 nan 0.000 0.438 413 L N 3.097 124.341 121.223 0.035 0.000 2.296 413 L HA 0.533 4.872 4.340 -0.002 0.000 0.286 413 L C 0.166 177.063 176.870 0.046 0.000 1.023 413 L CA -0.730 54.132 54.840 0.037 0.000 0.812 413 L CB 1.684 43.765 42.059 0.037 0.000 1.223 413 L HN 0.578 nan 8.230 nan 0.000 0.421 414 T N 2.644 117.225 114.554 0.045 0.000 2.771 414 T HA 0.565 4.914 4.350 -0.002 0.000 0.281 414 T C -0.265 174.467 174.700 0.053 0.000 0.982 414 T CA -0.406 61.726 62.100 0.053 0.000 0.978 414 T CB 2.049 70.942 68.868 0.043 0.000 0.930 414 T HN 0.168 nan 8.240 nan 0.000 0.447 415 V N 2.180 122.135 119.914 0.067 0.000 2.680 415 V HA 0.823 4.942 4.120 -0.002 0.000 0.309 415 V C 0.482 176.610 176.094 0.056 0.000 1.052 415 V CA -0.765 61.579 62.300 0.074 0.000 0.908 415 V CB 2.215 34.108 31.823 0.118 0.000 1.001 415 V HN 1.033 nan 8.190 nan 0.000 0.431 416 G N 2.209 111.025 108.800 0.027 0.000 2.416 416 G HA2 0.726 4.685 3.960 -0.002 0.000 0.329 416 G HA3 0.726 4.685 3.960 -0.002 0.000 0.329 416 G C -0.736 174.102 174.900 -0.104 0.000 1.173 416 G CA -0.323 44.767 45.100 -0.017 0.000 0.929 416 G HN 1.201 nan 8.290 nan 0.000 0.475 417 A N 1.628 124.348 122.820 -0.166 0.000 2.679 417 A HA 0.757 5.076 4.320 -0.002 0.000 0.288 417 A C 0.848 178.353 177.584 -0.132 0.000 1.160 417 A CA 0.563 52.370 52.037 -0.384 0.000 0.763 417 A CB 0.339 18.765 19.000 -0.958 0.000 1.270 417 A HN 2.524 nan 8.150 nan 0.000 0.417 418 G N 2.040 110.782 108.800 -0.095 0.000 2.651 418 G HA2 -0.344 3.614 3.960 -0.002 0.000 0.315 418 G HA3 -0.344 3.614 3.960 -0.002 0.000 0.315 418 G C 0.504 175.381 174.900 -0.039 0.000 1.258 418 G CA 0.882 45.965 45.100 -0.028 0.000 1.002 418 G HN 0.644 nan 8.290 nan 0.000 0.551 419 D N 0.893 121.246 120.400 -0.078 0.000 2.349 419 D HA 0.265 4.903 4.640 -0.002 0.000 0.224 419 D C 0.579 176.655 176.300 -0.374 0.000 1.029 419 D CA 0.451 54.304 54.000 -0.244 0.000 0.879 419 D CB -0.061 40.521 40.800 -0.364 0.000 0.906 419 D HN 0.167 nan 8.370 nan 0.000 0.528 420 F N 0.228 120.110 119.950 -0.112 0.000 2.470 420 F HA 0.413 4.938 4.527 -0.002 0.000 0.329 420 F C 0.903 176.653 175.800 -0.084 0.000 1.072 420 F CA -0.954 56.975 58.000 -0.118 0.000 0.989 420 F CB 1.550 40.429 39.000 -0.203 0.000 1.193 420 F HN -0.487 nan 8.300 nan 0.000 0.481 421 R N 2.073 122.679 120.500 0.175 0.000 2.599 421 R HA 0.774 5.112 4.340 -0.002 0.000 0.295 421 R C -1.971 174.422 176.300 0.155 0.000 0.963 421 R CA -0.697 55.491 56.100 0.146 0.000 0.883 421 R CB 1.233 31.639 30.300 0.176 0.000 1.171 421 R HN 0.631 nan 8.270 nan 0.000 0.450 422 L N 2.545 123.839 121.223 0.119 0.000 2.354 422 L HA 0.605 4.944 4.340 -0.002 0.000 0.264 422 L C -0.652 176.279 176.870 0.102 0.000 1.008 422 L CA -0.638 54.265 54.840 0.105 0.000 0.819 422 L CB 2.014 44.138 42.059 0.108 0.000 1.339 422 L HN 0.518 nan 8.230 nan 0.000 0.420 423 K N 0.901 121.354 120.400 0.089 0.000 2.426 423 K HA 0.943 5.262 4.320 -0.002 0.000 0.251 423 K C -1.759 174.877 176.600 0.059 0.000 0.941 423 K CA -0.625 55.708 56.287 0.076 0.000 0.808 423 K CB 2.279 34.827 32.500 0.079 0.000 1.265 423 K HN 0.735 nan 8.250 nan 0.000 0.432 424 A N 3.423 126.273 122.820 0.049 0.000 2.398 424 A HA 0.644 4.963 4.320 -0.002 0.000 0.301 424 A C -1.325 176.278 177.584 0.031 0.000 1.041 424 A CA -0.790 51.270 52.037 0.038 0.000 0.711 424 A CB 1.327 20.348 19.000 0.034 0.000 1.240 424 A HN 0.753 nan 8.150 nan 0.000 0.420 425 R N 0.762 121.276 120.500 0.024 0.000 2.599 425 R HA 0.716 5.054 4.340 -0.002 0.000 0.295 425 R C -0.004 176.303 176.300 0.010 0.000 0.963 425 R CA -0.369 55.741 56.100 0.017 0.000 0.883 425 R CB 2.565 32.872 30.300 0.011 0.000 1.171 425 R HN 0.996 nan 8.270 nan 0.000 0.450 426 G N 1.050 109.856 108.800 0.010 0.000 2.708 426 G HA2 0.703 4.661 3.960 -0.002 0.000 0.289 426 G HA3 0.703 4.661 3.960 -0.002 0.000 0.289 426 G C -1.594 173.312 174.900 0.010 0.000 1.416 426 G CA -0.843 44.263 45.100 0.009 0.000 0.829 426 G HN 0.612 nan 8.290 nan 0.000 0.480 427 R N -1.129 119.383 120.500 0.019 0.000 2.664 427 R HA 0.603 4.942 4.340 -0.002 0.000 0.260 427 R C -2.110 174.247 176.300 0.095 0.000 1.062 427 R CA -0.884 55.245 56.100 0.048 0.000 0.902 427 R CB 0.983 31.280 30.300 -0.004 0.000 1.258 427 R HN 0.453 nan 8.270 nan 0.000 0.465 428 I N 2.811 123.467 120.570 0.143 0.000 2.498 428 I HA 0.283 4.452 4.170 -0.002 0.000 0.290 428 I C -0.606 175.625 176.117 0.191 0.000 1.032 428 I CA -1.449 59.933 61.300 0.137 0.000 1.073 428 I CB 2.111 40.157 38.000 0.077 0.000 1.251 428 I HN 0.567 nan 8.210 nan 0.000 0.426 429 L N 6.979 128.293 121.223 0.151 0.000 2.418 429 L HA 0.245 4.584 4.340 -0.002 0.000 0.274 429 L C 1.013 177.829 176.870 -0.089 0.000 1.135 429 L CA 0.610 55.413 54.840 -0.062 0.000 0.870 429 L CB 0.094 42.095 42.059 -0.098 0.000 1.154 429 L HN 0.533 nan 8.230 nan 0.000 0.462 430 R N 4.379 124.800 120.500 -0.131 0.000 2.195 430 R HA 0.251 4.590 4.340 -0.002 0.000 0.197 430 R C -0.656 175.665 176.300 0.034 0.000 0.990 430 R CA 0.436 56.517 56.100 -0.031 0.000 1.048 430 R CB 0.055 30.354 30.300 -0.002 0.000 0.997 430 R HN 0.587 nan 8.270 nan 0.000 0.502 431 F N 1.730 121.534 119.950 -0.243 0.000 2.588 431 F HA 0.175 4.701 4.527 -0.002 0.000 0.318 431 F C -0.030 175.605 175.800 -0.274 0.000 1.155 431 F CA -1.739 56.128 58.000 -0.222 0.000 0.967 431 F CB 1.369 40.243 39.000 -0.211 0.000 1.236 431 F HN -0.077 nan 8.300 nan 0.000 0.455 432 D N 3.031 122.918 120.400 -0.855 0.000 2.178 432 D HA 0.144 4.782 4.640 -0.002 0.000 0.202 432 D C 1.605 177.372 176.300 -0.889 0.000 0.974 432 D CA 1.311 54.870 54.000 -0.735 0.000 0.841 432 D CB -0.690 39.854 40.800 -0.427 0.000 0.953 432 D HN 0.957 nan 8.370 nan 0.000 0.478 433 G N 1.320 109.240 108.800 -1.467 0.000 2.652 433 G HA2 -0.402 3.557 3.960 -0.002 0.000 0.318 433 G HA3 -0.402 3.557 3.960 -0.002 0.000 0.318 433 G C 1.102 175.880 174.900 -0.204 0.000 1.295 433 G CA 1.322 45.977 45.100 -0.743 0.000 0.999 433 G HN 0.499 nan 8.290 nan 0.000 0.548 434 W N 0.924 122.148 121.300 -0.127 0.000 2.341 434 W HA -0.131 4.527 4.660 -0.003 0.000 0.283 434 W C 2.158 178.579 176.519 -0.163 0.000 1.215 434 W CA 3.155 60.421 57.345 -0.131 0.000 1.211 434 W CB -1.869 27.536 29.460 -0.091 0.000 1.131 434 W HN 0.940 nan 8.180 nan 0.000 0.552 435 T N -0.839 113.113 114.554 -1.004 0.000 3.007 435 T HA -0.135 4.214 4.350 -0.002 0.000 0.270 435 T C 1.734 176.165 174.700 -0.447 0.000 1.107 435 T CA 1.458 63.006 62.100 -0.920 0.000 1.118 435 T CB -0.429 67.860 68.868 -0.965 0.000 0.889 435 T HN 0.265 nan 8.240 nan 0.000 0.506 436 K N 0.325 120.491 120.400 -0.391 0.000 2.147 436 K HA 0.016 4.335 4.320 -0.002 0.000 0.205 436 K C 1.983 178.427 176.600 -0.260 0.000 1.049 436 K CA 0.929 57.022 56.287 -0.323 0.000 0.936 436 K CB -0.328 31.899 32.500 -0.456 0.000 0.722 436 K HN 0.286 nan 8.250 nan 0.000 0.446 437 V N 1.022 120.765 119.914 -0.285 0.000 3.306 437 V HA 0.024 4.142 4.120 -0.002 0.000 0.264 437 V C 0.388 176.524 176.094 0.071 0.000 1.149 437 V CA 0.324 62.587 62.300 -0.060 0.000 1.143 437 V CB -0.001 31.773 31.823 -0.082 0.000 0.767 437 V HN 0.236 nan 8.190 nan 0.000 0.476 438 M N 0.975 120.570 119.600 -0.007 0.000 2.288 438 M HA 0.404 4.883 4.480 -0.002 0.000 0.334 438 M C -2.171 174.132 176.300 0.006 0.000 1.150 438 M CA -2.705 52.611 55.300 0.026 0.000 1.118 438 M CB -0.128 32.460 32.600 -0.020 0.000 1.501 438 M HN -0.086 nan 8.290 nan 0.000 0.462 439 P HA 0.064 nan 4.420 nan 0.000 0.263 439 P C -0.393 176.902 177.300 -0.009 0.000 1.175 439 P CA 0.128 63.241 63.100 0.021 0.000 0.761 439 P CB 0.214 31.930 31.700 0.027 0.000 0.794 447 D N 0.826 121.244 120.400 0.029 0.000 2.457 447 D HA 0.271 4.910 4.640 -0.002 0.000 0.240 447 D C -0.244 176.067 176.300 0.019 0.000 1.041 447 D CA -0.624 53.390 54.000 0.024 0.000 0.861 447 D CB 1.551 42.381 40.800 0.050 0.000 1.394 447 D HN 0.007 nan 8.370 nan 0.000 0.473 448 R N 2.228 122.733 120.500 0.009 0.000 2.421 448 R HA 0.138 4.476 4.340 -0.002 0.000 0.305 448 R C -0.307 176.003 176.300 0.016 0.000 1.039 448 R CA -0.114 55.992 56.100 0.011 0.000 1.003 448 R CB -0.467 29.836 30.300 0.006 0.000 0.959 448 R HN 0.540 nan 8.270 nan 0.000 0.427 449 I N 3.351 123.932 120.570 0.019 0.000 2.336 449 I HA 0.354 4.523 4.170 -0.002 0.000 0.292 449 I C -0.440 175.688 176.117 0.018 0.000 0.991 449 I CA -0.830 60.483 61.300 0.022 0.000 1.227 449 I CB 1.305 39.319 38.000 0.023 0.000 1.366 449 I HN 0.276 nan 8.210 nan 0.000 0.466 450 L N 6.868 128.103 121.223 0.020 0.000 2.334 450 L HA 0.526 4.864 4.340 -0.002 0.000 0.277 450 L C -1.882 174.998 176.870 0.017 0.000 1.075 450 L CA -1.770 53.081 54.840 0.018 0.000 0.804 450 L CB 0.866 42.937 42.059 0.020 0.000 1.174 450 L HN 0.495 nan 8.230 nan 0.000 0.438 451 P HA 0.180 nan 4.420 nan 0.000 0.272 451 P C -0.756 176.553 177.300 0.014 0.000 1.230 451 P CA -0.552 62.556 63.100 0.012 0.000 0.788 451 P CB 0.604 32.310 31.700 0.009 0.000 0.949 452 A N 1.318 124.146 122.820 0.013 0.000 2.454 452 A HA 0.510 4.829 4.320 -0.002 0.000 0.260 452 A C 0.186 177.778 177.584 0.014 0.000 1.106 452 A CA -0.031 52.014 52.037 0.014 0.000 0.780 452 A CB -0.542 18.466 19.000 0.012 0.000 1.044 452 A HN 0.522 nan 8.150 nan 0.000 0.498 453 V N 0.633 120.556 119.914 0.016 0.000 3.120 453 V HA 0.693 4.812 4.120 -0.002 0.000 0.303 453 V C -0.925 175.179 176.094 0.017 0.000 1.238 453 V CA -1.187 61.123 62.300 0.017 0.000 1.008 453 V CB 1.741 33.576 31.823 0.020 0.000 1.064 453 V HN 0.871 nan 8.190 nan 0.000 0.434 454 N N 1.210 119.921 118.700 0.017 0.000 2.319 454 N HA 0.489 5.227 4.740 -0.002 0.000 0.305 454 N C -1.018 174.503 175.510 0.018 0.000 1.103 454 N CA -0.981 52.079 53.050 0.016 0.000 0.815 454 N CB 2.038 40.533 38.487 0.013 0.000 1.288 454 N HN 0.947 nan 8.380 nan 0.000 0.493 455 K N 0.819 121.229 120.400 0.017 0.000 2.511 455 K HA -0.039 4.280 4.320 -0.002 0.000 0.277 455 K C 0.883 177.493 176.600 0.016 0.000 1.025 455 K CA 1.366 57.663 56.287 0.017 0.000 1.112 455 K CB -0.329 32.179 32.500 0.013 0.000 0.859 455 K HN 0.779 nan 8.250 nan 0.000 0.485 456 G N 2.960 111.771 108.800 0.018 0.000 2.213 456 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.236 456 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.236 456 G C -0.401 174.512 174.900 0.022 0.000 0.991 456 G CA 0.108 45.219 45.100 0.018 0.000 0.629 456 G HN 0.731 nan 8.290 nan 0.000 0.517 457 D N 1.447 121.862 120.400 0.024 0.000 2.414 457 D HA 0.549 5.187 4.640 -0.002 0.000 0.242 457 D C 0.830 177.151 176.300 0.036 0.000 1.129 457 D CA 0.956 54.972 54.000 0.026 0.000 0.885 457 D CB 1.268 42.083 40.800 0.024 0.000 1.198 457 D HN 0.721 nan 8.370 nan 0.000 0.437 458 A N 2.784 125.625 122.820 0.036 0.000 2.327 458 A HA 0.555 4.874 4.320 -0.002 0.000 0.283 458 A C -0.203 177.410 177.584 0.049 0.000 1.127 458 A CA -0.464 51.603 52.037 0.050 0.000 0.810 458 A CB 0.361 19.387 19.000 0.043 0.000 1.066 458 A HN 0.550 nan 8.150 nan 0.000 0.492 459 L N 1.280 122.547 121.223 0.073 0.000 2.342 459 L HA 0.493 4.832 4.340 -0.002 0.000 0.271 459 L C -0.024 176.845 176.870 -0.001 0.000 1.008 459 L CA -0.566 54.293 54.840 0.033 0.000 0.818 459 L CB 2.262 44.345 42.059 0.039 0.000 1.296 459 L HN 0.638 nan 8.230 nan 0.000 0.427 460 T N 3.034 117.554 114.554 -0.056 0.000 2.767 460 T HA 0.367 4.715 4.350 -0.002 0.000 0.284 460 T C -0.308 174.277 174.700 -0.191 0.000 0.973 460 T CA -0.388 61.663 62.100 -0.082 0.000 0.996 460 T CB 1.265 70.105 68.868 -0.047 0.000 0.927 460 T HN 0.215 nan 8.240 nan 0.000 0.456 461 L N 5.189 126.246 121.223 -0.277 0.000 2.410 461 L HA 0.267 4.606 4.340 -0.002 0.000 0.273 461 L C 0.716 177.471 176.870 -0.191 0.000 1.152 461 L CA 0.625 55.233 54.840 -0.386 0.000 0.855 461 L CB 0.638 42.446 42.059 -0.419 0.000 1.129 461 L HN 0.549 nan 8.230 nan 0.000 0.463 462 V N 2.356 122.169 119.914 -0.168 0.000 2.911 462 V HA 0.363 4.482 4.120 -0.002 0.000 0.237 462 V C 0.010 176.058 176.094 -0.076 0.000 1.156 462 V CA 0.315 62.557 62.300 -0.096 0.000 1.180 462 V CB 0.332 32.109 31.823 -0.076 0.000 0.932 462 V HN 0.823 nan 8.190 nan 0.000 0.483 463 E N -0.709 119.441 120.200 -0.084 0.000 2.375 463 E HA 0.586 4.934 4.350 -0.002 0.000 0.280 463 E C -1.819 174.752 176.600 -0.050 0.000 0.972 463 E CA -0.331 56.038 56.400 -0.052 0.000 0.782 463 E CB 1.737 31.418 29.700 -0.031 0.000 1.229 463 E HN 0.156 nan 8.360 nan 0.000 0.439 464 L N 2.484 123.692 121.223 -0.026 0.000 2.333 464 L HA 0.638 4.976 4.340 -0.002 0.000 0.280 464 L C -0.720 176.162 176.870 0.020 0.000 1.004 464 L CA -0.612 54.222 54.840 -0.009 0.000 0.820 464 L CB 2.318 44.368 42.059 -0.014 0.000 1.247 464 L HN 0.521 nan 8.230 nan 0.000 0.416 465 T N 2.888 117.468 114.554 0.042 0.000 2.864 465 T HA 0.411 4.760 4.350 -0.002 0.000 0.310 465 T C -2.574 172.198 174.700 0.120 0.000 1.040 465 T CA -1.365 60.776 62.100 0.069 0.000 0.977 465 T CB 1.371 70.272 68.868 0.055 0.000 0.976 465 T HN 0.205 nan 8.240 nan 0.000 0.459 466 P HA 0.652 nan 4.420 nan 0.000 0.276 466 P C -1.227 176.237 177.300 0.273 0.000 1.244 466 P CA -0.643 62.624 63.100 0.277 0.000 0.801 466 P CB 0.735 32.612 31.700 0.294 0.000 1.006 467 A N 1.068 124.057 122.820 0.281 0.000 2.459 467 A HA 0.461 4.779 4.320 -0.002 0.000 0.296 467 A C -1.103 176.135 177.584 -0.577 0.000 1.039 467 A CA -0.573 51.398 52.037 -0.110 0.000 0.698 467 A CB 1.216 20.159 19.000 -0.095 0.000 1.261 467 A HN 0.521 nan 8.150 nan 0.000 0.405 468 Q N 1.661 120.763 119.800 -1.164 0.000 2.257 468 Q HA 0.614 4.953 4.340 -0.002 0.000 0.255 468 Q C -1.064 174.219 176.000 -1.195 0.000 0.920 468 Q CA -0.225 54.553 55.803 -1.708 0.000 0.927 468 Q CB 0.669 28.352 28.738 -1.758 0.000 1.229 468 Q HN 0.879 nan 8.270 nan 0.000 0.433 469 H N 1.598 120.138 119.070 -0.883 0.000 2.907 469 H HA 0.605 5.160 4.556 -0.002 0.000 0.361 469 H C -1.514 173.479 175.328 -0.558 0.000 1.194 469 H CA -0.460 55.172 56.048 -0.694 0.000 1.152 469 H CB 1.352 30.446 29.762 -1.114 0.000 1.867 469 H HN 0.476 nan 8.280 nan 0.000 0.561 470 F N 0.157 119.954 119.950 -0.255 0.000 2.588 470 F HA 0.315 4.841 4.527 -0.002 0.000 0.310 470 F C 0.139 176.107 175.800 0.279 0.000 1.082 470 F CA -0.969 57.039 58.000 0.014 0.000 0.929 470 F CB 1.890 40.896 39.000 0.010 0.000 1.254 470 F HN 0.560 nan 8.300 nan 0.000 0.455 471 T N 0.121 114.992 114.554 0.529 0.000 2.855 471 T HA 0.326 4.675 4.350 -0.002 0.000 0.314 471 T C -0.403 174.566 174.700 0.448 0.000 1.077 471 T CA -0.757 61.631 62.100 0.479 0.000 1.095 471 T CB 0.535 69.679 68.868 0.460 0.000 0.987 471 T HN 0.274 nan 8.240 nan 0.000 0.546 472 K N 2.308 122.826 120.400 0.196 0.000 2.259 472 K HA 0.479 4.798 4.320 -0.002 0.000 0.252 472 K C -2.433 173.772 176.600 -0.659 0.000 0.936 472 K CA -2.418 53.837 56.287 -0.053 0.000 0.810 472 K CB 1.613 34.089 32.500 -0.040 0.000 1.143 472 K HN 0.502 nan 8.250 nan 0.000 0.427 473 P HA 0.198 nan 4.420 nan 0.000 0.273 473 P C -2.448 174.494 177.300 -0.598 0.000 1.250 473 P CA -1.139 61.223 63.100 -1.231 0.000 0.793 473 P CB -0.675 30.696 31.700 -0.548 0.000 1.011 474 P HA 0.055 nan 4.420 nan 0.000 0.266 474 P C -0.275 176.864 177.300 -0.269 0.000 1.193 474 P CA 0.345 63.264 63.100 -0.301 0.000 0.770 474 P CB 0.021 31.573 31.700 -0.247 0.000 0.836 475 A N 3.694 126.368 122.820 -0.243 0.000 2.407 475 A HA 0.181 4.499 4.320 -0.002 0.000 0.248 475 A C 0.514 177.940 177.584 -0.263 0.000 1.082 475 A CA -0.255 51.657 52.037 -0.209 0.000 0.785 475 A CB 0.004 18.907 19.000 -0.161 0.000 1.020 475 A HN 0.470 nan 8.150 nan 0.000 0.489 476 R N 0.241 120.621 120.500 -0.201 0.000 2.694 476 R HA 0.172 4.511 4.340 -0.002 0.000 0.268 476 R C -0.940 175.298 176.300 -0.104 0.000 1.061 476 R CA 0.062 56.050 56.100 -0.187 0.000 1.133 476 R CB 0.214 30.396 30.300 -0.197 0.000 1.020 476 R HN 0.606 nan 8.270 nan 0.000 0.475 477 F N 0.893 120.863 119.950 0.032 0.000 2.529 477 F HA -0.015 4.511 4.527 -0.002 0.000 0.365 477 F C 1.252 177.192 175.800 0.233 0.000 1.102 477 F CA 0.463 58.533 58.000 0.117 0.000 1.271 477 F CB 0.692 39.759 39.000 0.111 0.000 1.120 477 F HN 0.465 nan 8.300 nan 0.000 0.579 478 S N 1.652 117.588 115.700 0.394 0.000 2.722 478 S HA 0.321 4.790 4.470 -0.002 0.000 0.292 478 S C 0.872 175.702 174.600 0.384 0.000 1.135 478 S CA -0.789 57.567 58.200 0.259 0.000 1.003 478 S CB 1.353 64.631 63.200 0.129 0.000 1.067 478 S HN 0.708 nan 8.310 nan 0.000 0.546 479 E N 0.246 120.599 120.200 0.255 0.000 2.209 479 E HA -0.138 4.210 4.350 -0.002 0.000 0.196 479 E C 2.074 178.783 176.600 0.182 0.000 0.993 479 E CA 1.132 57.722 56.400 0.318 0.000 0.819 479 E CB -0.336 29.454 29.700 0.150 0.000 0.745 479 E HN 0.738 nan 8.360 nan 0.000 0.477 480 A N 0.957 123.856 122.820 0.132 0.000 1.840 480 A HA -0.169 4.150 4.320 -0.002 0.000 0.214 480 A C 2.299 179.932 177.584 0.081 0.000 1.198 480 A CA 1.741 53.825 52.037 0.078 0.000 0.608 480 A CB -0.646 18.389 19.000 0.058 0.000 0.839 480 A HN 0.338 nan 8.150 nan 0.000 0.443 481 S N -0.332 115.454 115.700 0.142 0.000 2.442 481 S HA -0.118 4.351 4.470 -0.002 0.000 0.236 481 S C 1.731 176.439 174.600 0.180 0.000 1.007 481 S CA 1.371 59.680 58.200 0.181 0.000 0.965 481 S CB -0.475 62.871 63.200 0.244 0.000 0.773 481 S HN 0.372 nan 8.310 nan 0.000 0.504 482 L N 2.046 123.308 121.223 0.065 0.000 2.044 482 L HA 0.118 4.456 4.340 -0.002 0.000 0.205 482 L C 2.445 179.146 176.870 -0.280 0.000 1.075 482 L CA 1.311 55.967 54.840 -0.307 0.000 0.747 482 L CB -0.934 40.848 42.059 -0.461 0.000 0.903 482 L HN 0.194 nan 8.230 nan 0.000 0.435 483 V N 0.292 120.082 119.914 -0.208 0.000 2.282 483 V HA -0.355 3.764 4.120 -0.002 0.000 0.249 483 V C 2.700 178.648 176.094 -0.243 0.000 1.057 483 V CA 2.208 64.326 62.300 -0.304 0.000 1.032 483 V CB -0.856 30.834 31.823 -0.221 0.000 0.645 483 V HN 0.525 nan 8.190 nan 0.000 0.447 484 K N -0.103 120.222 120.400 -0.124 0.000 2.063 484 K HA -0.292 4.026 4.320 -0.002 0.000 0.208 484 K C 2.220 178.770 176.600 -0.082 0.000 1.048 484 K CA 2.182 58.425 56.287 -0.074 0.000 0.928 484 K CB -0.092 32.402 32.500 -0.011 0.000 0.713 484 K HN 0.474 nan 8.250 nan 0.000 0.442 485 E N 0.846 120.998 120.200 -0.080 0.000 2.072 485 E HA -0.136 4.213 4.350 -0.002 0.000 0.191 485 E C 2.005 178.507 176.600 -0.163 0.000 0.985 485 E CA 1.168 57.517 56.400 -0.086 0.000 0.801 485 E CB -0.181 29.492 29.700 -0.044 0.000 0.750 485 E HN 0.329 nan 8.360 nan 0.000 0.452 486 L N 0.465 121.553 121.223 -0.225 0.000 2.012 486 L HA -0.180 4.159 4.340 -0.002 0.000 0.210 486 L C 2.706 179.490 176.870 -0.142 0.000 1.073 486 L CA 1.960 56.676 54.840 -0.207 0.000 0.748 486 L CB -0.699 41.181 42.059 -0.298 0.000 0.891 486 L HN 0.268 nan 8.230 nan 0.000 0.431 487 E N 1.038 121.145 120.200 -0.155 0.000 2.058 487 E HA -0.311 4.038 4.350 -0.002 0.000 0.194 487 E C 2.280 178.844 176.600 -0.059 0.000 0.997 487 E CA 1.627 57.974 56.400 -0.088 0.000 0.801 487 E CB -0.076 29.574 29.700 -0.084 0.000 0.746 487 E HN 0.315 nan 8.360 nan 0.000 0.450 488 K N 0.300 120.660 120.400 -0.067 0.000 2.113 488 K HA -0.179 4.139 4.320 -0.002 0.000 0.208 488 K C 1.968 178.536 176.600 -0.052 0.000 1.047 488 K CA 1.531 57.787 56.287 -0.051 0.000 0.928 488 K CB -0.016 32.453 32.500 -0.051 0.000 0.716 488 K HN 0.091 nan 8.250 nan 0.000 0.446 489 R N -1.005 119.450 120.500 -0.074 0.000 2.310 489 R HA 0.058 4.396 4.340 -0.002 0.000 0.202 489 R C 0.845 177.132 176.300 -0.023 0.000 0.933 489 R CA 0.523 56.581 56.100 -0.068 0.000 1.054 489 R CB 0.426 30.636 30.300 -0.149 0.000 0.985 489 R HN 0.487 nan 8.270 nan 0.000 0.489 490 G N 1.856 110.646 108.800 -0.016 0.000 2.153 490 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.252 490 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.252 490 G C 0.063 174.983 174.900 0.032 0.000 0.994 490 G CA 0.142 45.247 45.100 0.010 0.000 0.698 490 G HN 0.364 nan 8.290 nan 0.000 0.521 491 I N 0.755 121.343 120.570 0.030 0.000 2.312 491 I HA 0.607 4.776 4.170 -0.002 0.000 0.290 491 I C 0.679 176.862 176.117 0.110 0.000 1.008 491 I CA 1.239 62.580 61.300 0.067 0.000 1.226 491 I CB 0.404 38.447 38.000 0.072 0.000 1.371 491 I HN 1.615 nan 8.210 nan 0.000 0.468 492 G N 6.745 115.629 108.800 0.139 0.000 2.663 492 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.686 492 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.686 492 G C -1.039 174.000 174.900 0.231 0.000 1.288 492 G CA -0.598 44.648 45.100 0.244 0.000 0.836 492 G HN 0.907 nan 8.290 nan 0.000 0.584 493 R N 0.228 120.858 120.500 0.216 0.000 3.145 493 R HA 0.747 5.086 4.340 -0.002 0.000 0.253 493 R C -1.399 174.995 176.300 0.156 0.000 1.289 493 R CA -0.245 55.934 56.100 0.131 0.000 1.030 493 R CB 0.168 30.478 30.300 0.017 0.000 1.387 493 R HN 0.354 nan 8.270 nan 0.000 0.466 494 P HA -0.288 nan 4.420 nan 0.000 0.227 494 P C -0.166 177.224 177.300 0.150 0.000 1.141 494 P CA 2.188 65.323 63.100 0.060 0.000 0.964 494 P CB 0.226 31.909 31.700 -0.029 0.000 0.784 495 S N -4.584 111.088 115.700 -0.046 0.000 4.696 495 S HA 0.201 4.669 4.470 -0.002 0.000 0.234 495 S C -0.087 174.197 174.600 -0.527 0.000 1.077 495 S CA 0.668 58.821 58.200 -0.078 0.000 1.108 495 S CB -0.263 63.017 63.200 0.133 0.000 1.942 495 S HN 0.422 nan 8.310 nan 0.000 0.466 496 T N -0.001 114.434 114.554 -0.198 0.000 5.334 496 T HA -0.240 4.109 4.350 -0.002 0.000 0.288 496 T C 0.003 174.609 174.700 -0.156 0.000 1.733 496 T CA 1.569 63.564 62.100 -0.175 0.000 2.925 496 T CB -2.714 66.023 68.868 -0.219 0.000 1.649 496 T HN 0.466 nan 8.240 nan 0.000 1.007 497 Y N 0.683 120.976 120.300 -0.012 0.000 2.289 497 Y HA 0.560 5.108 4.550 -0.002 0.000 0.332 497 Y C 2.201 178.105 175.900 0.006 0.000 1.324 497 Y CA -0.004 58.089 58.100 -0.011 0.000 1.478 497 Y CB 0.116 38.562 38.460 -0.022 0.000 1.378 497 Y HN 0.456 nan 8.280 nan 0.000 0.558 498 A N -0.480 122.481 122.820 0.235 0.000 3.351 498 A HA -0.413 3.905 4.320 -0.002 0.000 0.237 498 A C 2.078 179.743 177.584 0.136 0.000 0.458 498 A CA 2.687 54.812 52.037 0.146 0.000 1.108 498 A CB -2.610 16.485 19.000 0.157 0.000 1.347 498 A HN 1.100 nan 8.150 nan 0.000 0.665 499 S N 0.421 116.190 115.700 0.115 0.000 2.392 499 S HA -0.208 4.261 4.470 -0.002 0.000 0.225 499 S C 1.719 176.366 174.600 0.078 0.000 1.041 499 S CA 1.979 60.230 58.200 0.086 0.000 1.100 499 S CB -1.033 62.201 63.200 0.057 0.000 1.029 499 S HN 1.017 nan 8.310 nan 0.000 0.424 500 I N 1.790 122.398 120.570 0.062 0.000 2.916 500 I HA -0.044 4.125 4.170 -0.002 0.000 0.267 500 I C 2.094 178.252 176.117 0.070 0.000 1.263 500 I CA 0.699 62.032 61.300 0.055 0.000 1.471 500 I CB -0.568 37.458 38.000 0.043 0.000 1.089 500 I HN 0.328 nan 8.210 nan 0.000 0.468 501 I N 0.887 121.509 120.570 0.088 0.000 2.423 501 I HA -0.299 3.869 4.170 -0.002 0.000 0.254 501 I C 2.700 178.884 176.117 0.111 0.000 1.151 501 I CA 1.632 62.993 61.300 0.101 0.000 1.421 501 I CB -0.345 37.701 38.000 0.077 0.000 1.079 501 I HN 0.372 nan 8.210 nan 0.000 0.431 502 S N -0.377 115.388 115.700 0.108 0.000 2.399 502 S HA -0.180 4.288 4.470 -0.002 0.000 0.231 502 S C 1.892 176.510 174.600 0.030 0.000 1.022 502 S CA 1.538 59.790 58.200 0.087 0.000 0.983 502 S CB -1.002 62.246 63.200 0.079 0.000 0.803 502 S HN 0.358 nan 8.310 nan 0.000 0.480 503 T N 2.186 116.752 114.554 0.020 0.000 2.882 503 T HA -0.083 4.266 4.350 -0.002 0.000 0.268 503 T C 1.340 175.986 174.700 -0.090 0.000 1.104 503 T CA 1.544 63.633 62.100 -0.017 0.000 1.118 503 T CB -0.559 68.310 68.868 0.003 0.000 0.831 503 T HN 0.485 nan 8.240 nan 0.000 0.529 504 I N -0.155 120.371 120.570 -0.073 0.000 2.405 504 I HA -0.065 4.104 4.170 -0.002 0.000 0.236 504 I C 2.691 178.740 176.117 -0.114 0.000 1.071 504 I CA 0.838 62.030 61.300 -0.179 0.000 1.398 504 I CB -0.306 37.702 38.000 0.014 0.000 1.162 504 I HN 0.114 nan 8.210 nan 0.000 0.432 505 Q N 0.553 120.360 119.800 0.012 0.000 2.197 505 Q HA -0.308 4.031 4.340 -0.002 0.000 0.207 505 Q C 1.654 177.644 176.000 -0.017 0.000 0.984 505 Q CA 2.204 58.022 55.803 0.025 0.000 0.869 505 Q CB -0.011 28.764 28.738 0.061 0.000 0.906 505 Q HN 0.386 nan 8.270 nan 0.000 0.426 506 D N -0.437 119.946 120.400 -0.029 0.000 2.213 506 D HA -0.118 4.521 4.640 -0.002 0.000 0.205 506 D C 1.682 177.929 176.300 -0.087 0.000 0.961 506 D CA 0.687 54.663 54.000 -0.041 0.000 0.853 506 D CB 0.049 40.834 40.800 -0.026 0.000 0.967 506 D HN 0.044 nan 8.370 nan 0.000 0.496 507 R N -0.041 120.373 120.500 -0.143 0.000 2.310 507 R HA 0.181 4.519 4.340 -0.002 0.000 0.202 507 R C 1.350 177.370 176.300 -0.468 0.000 0.933 507 R CA 1.047 56.962 56.100 -0.307 0.000 1.054 507 R CB -0.727 29.381 30.300 -0.321 0.000 0.985 507 R HN 0.121 nan 8.270 nan 0.000 0.489 508 G N 0.053 108.727 108.800 -0.209 0.000 2.187 508 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.261 508 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.261 508 G C 0.254 175.190 174.900 0.060 0.000 1.000 508 G CA 0.952 46.006 45.100 -0.076 0.000 0.718 508 G HN 0.395 nan 8.290 nan 0.000 0.519 509 Y N -0.829 119.520 120.300 0.081 0.000 2.301 509 Y HA 0.448 4.996 4.550 -0.002 0.000 0.295 509 Y C 1.639 177.603 175.900 0.106 0.000 1.126 509 Y CA 0.318 58.468 58.100 0.084 0.000 1.154 509 Y CB -0.210 38.293 38.460 0.071 0.000 1.075 509 Y HN 0.797 nan 8.280 nan 0.000 0.534 510 V N -0.109 119.971 119.914 0.277 0.000 3.087 510 V HA 0.751 4.870 4.120 -0.002 0.000 0.306 510 V C -0.984 175.275 176.094 0.275 0.000 1.187 510 V CA -1.290 61.175 62.300 0.273 0.000 0.999 510 V CB 2.736 34.720 31.823 0.269 0.000 1.049 510 V HN 0.305 nan 8.190 nan 0.000 0.431 511 R N 2.272 122.956 120.500 0.306 0.000 2.744 511 R HA 0.864 5.203 4.340 -0.002 0.000 0.279 511 R C -1.916 174.511 176.300 0.211 0.000 0.977 511 R CA -0.815 55.418 56.100 0.222 0.000 0.906 511 R CB 2.215 32.591 30.300 0.126 0.000 1.197 511 R HN 0.585 nan 8.270 nan 0.000 0.463 512 V N 2.076 122.007 119.914 0.028 0.000 2.406 512 V HA 0.259 4.378 4.120 -0.002 0.000 0.272 512 V C -0.131 175.933 176.094 -0.051 0.000 1.043 512 V CA -0.052 62.143 62.300 -0.175 0.000 0.915 512 V CB 0.978 32.615 31.823 -0.309 0.000 0.988 512 V HN 0.827 nan 8.190 nan 0.000 0.466 513 E N 4.783 125.004 120.200 0.035 0.000 2.246 513 E HA 0.326 4.675 4.350 -0.002 0.000 0.266 513 E C -0.210 176.432 176.600 0.069 0.000 0.880 513 E CA -0.628 55.768 56.400 -0.006 0.000 0.762 513 E CB 0.881 30.455 29.700 -0.210 0.000 1.180 513 E HN 0.716 nan 8.360 nan 0.000 0.416 514 N N 3.566 122.275 118.700 0.014 0.000 2.727 514 N HA -0.252 4.486 4.740 -0.002 0.000 0.249 514 N C -0.139 175.388 175.510 0.029 0.000 1.048 514 N CA 1.259 54.327 53.050 0.029 0.000 0.714 514 N CB -0.632 37.886 38.487 0.051 0.000 0.959 514 N HN 0.821 nan 8.380 nan 0.000 0.544 515 R N -1.952 118.540 120.500 -0.013 0.000 3.951 515 R HA -0.201 4.138 4.340 -0.002 0.000 0.352 515 R C -0.690 175.577 176.300 -0.056 0.000 1.178 515 R CA 1.553 57.627 56.100 -0.043 0.000 0.949 515 R CB -0.453 29.841 30.300 -0.011 0.000 1.452 515 R HN 0.410 nan 8.270 nan 0.000 0.540 516 R N -0.484 119.997 120.500 -0.030 0.000 2.771 516 R HA 0.336 4.675 4.340 -0.002 0.000 0.274 516 R C -0.647 175.638 176.300 -0.025 0.000 0.987 516 R CA -0.806 55.284 56.100 -0.016 0.000 0.908 516 R CB 0.889 31.200 30.300 0.018 0.000 1.213 516 R HN -0.121 nan 8.270 nan 0.000 0.468 517 F N 1.077 121.084 119.950 0.096 0.000 2.389 517 F HA 0.339 4.865 4.527 -0.002 0.000 0.337 517 F C -0.042 175.763 175.800 0.009 0.000 1.112 517 F CA 0.139 58.222 58.000 0.140 0.000 1.192 517 F CB 0.636 39.718 39.000 0.137 0.000 1.185 517 F HN 0.267 nan 8.300 nan 0.000 0.552 518 Y N 1.058 121.530 120.300 0.287 0.000 2.373 518 Y HA 0.580 5.129 4.550 -0.002 0.000 0.336 518 Y C 0.074 176.095 175.900 0.202 0.000 0.979 518 Y CA -1.510 56.707 58.100 0.195 0.000 1.080 518 Y CB 1.473 40.006 38.460 0.121 0.000 1.190 518 Y HN 0.694 nan 8.280 nan 0.000 0.446 519 A N 2.890 125.877 122.820 0.277 0.000 2.425 519 A HA 0.466 4.785 4.320 -0.002 0.000 0.249 519 A C -0.116 177.597 177.584 0.216 0.000 1.084 519 A CA -0.352 51.818 52.037 0.221 0.000 0.781 519 A CB 0.225 19.322 19.000 0.160 0.000 1.019 519 A HN 0.808 nan 8.150 nan 0.000 0.490 520 E N 0.212 120.532 120.200 0.201 0.000 2.250 520 E HA 0.357 4.706 4.350 -0.002 0.000 0.265 520 E C 0.939 177.629 176.600 0.151 0.000 1.033 520 E CA -0.369 56.133 56.400 0.170 0.000 0.888 520 E CB 0.997 30.796 29.700 0.165 0.000 1.151 520 E HN 0.632 nan 8.360 nan 0.000 0.412 521 K N 0.608 121.083 120.400 0.125 0.000 2.032 521 K HA -0.232 4.087 4.320 -0.002 0.000 0.209 521 K C 1.687 178.358 176.600 0.118 0.000 1.048 521 K CA 1.581 57.931 56.287 0.106 0.000 0.927 521 K CB -0.341 32.212 32.500 0.087 0.000 0.712 521 K HN 0.382 nan 8.250 nan 0.000 0.441 522 M N 1.437 121.131 119.600 0.158 0.000 2.279 522 M HA 0.106 4.584 4.480 -0.002 0.000 0.264 522 M C 1.982 178.414 176.300 0.220 0.000 1.062 522 M CA 1.796 57.222 55.300 0.210 0.000 1.099 522 M CB -0.915 31.846 32.600 0.267 0.000 1.394 522 M HN 0.333 nan 8.290 nan 0.000 0.426 523 G N -0.611 108.330 108.800 0.234 0.000 2.402 523 G HA2 -0.187 3.771 3.960 -0.002 0.000 0.216 523 G HA3 -0.187 3.771 3.960 -0.002 0.000 0.216 523 G C 1.453 176.337 174.900 -0.027 0.000 1.162 523 G CA 0.806 45.950 45.100 0.074 0.000 0.777 523 G HN 0.584 nan 8.290 nan 0.000 0.539 524 E N 0.051 120.277 120.200 0.043 0.000 2.072 524 E HA -0.039 4.310 4.350 -0.002 0.000 0.191 524 E C 2.536 179.142 176.600 0.011 0.000 0.985 524 E CA 0.487 56.906 56.400 0.031 0.000 0.801 524 E CB -0.135 29.599 29.700 0.057 0.000 0.750 524 E HN 0.451 nan 8.360 nan 0.000 0.452 525 I N 0.870 121.456 120.570 0.027 0.000 2.163 525 I HA -0.284 3.885 4.170 -0.002 0.000 0.243 525 I C 2.398 178.511 176.117 -0.006 0.000 1.085 525 I CA 1.029 62.345 61.300 0.027 0.000 1.347 525 I CB -0.215 37.819 38.000 0.057 0.000 1.044 525 I HN -0.008 nan 8.210 nan 0.000 0.408 526 V N 0.073 119.949 119.914 -0.062 0.000 2.379 526 V HA -0.241 3.878 4.120 -0.002 0.000 0.245 526 V C 2.459 178.481 176.094 -0.119 0.000 1.044 526 V CA 2.278 64.503 62.300 -0.124 0.000 1.036 526 V CB -0.800 30.829 31.823 -0.322 0.000 0.664 526 V HN 0.453 nan 8.190 nan 0.000 0.453 527 T N -0.202 114.271 114.554 -0.135 0.000 2.684 527 T HA -0.204 4.144 4.350 -0.002 0.000 0.267 527 T C 1.668 176.351 174.700 -0.028 0.000 1.036 527 T CA 1.796 63.846 62.100 -0.083 0.000 1.148 527 T CB -0.385 68.446 68.868 -0.061 0.000 0.863 527 T HN 0.464 nan 8.240 nan 0.000 0.436 528 D N 0.747 121.139 120.400 -0.012 0.000 2.117 528 D HA -0.060 4.579 4.640 -0.002 0.000 0.197 528 D C 2.460 178.769 176.300 0.015 0.000 0.987 528 D CA 0.800 54.803 54.000 0.006 0.000 0.829 528 D CB -0.150 40.657 40.800 0.013 0.000 0.961 528 D HN 0.185 nan 8.370 nan 0.000 0.460 529 R N 0.376 120.888 120.500 0.020 0.000 2.081 529 R HA -0.025 4.314 4.340 -0.002 0.000 0.235 529 R C 2.599 178.954 176.300 0.092 0.000 1.131 529 R CA 0.405 56.532 56.100 0.045 0.000 0.960 529 R CB -0.994 29.336 30.300 0.050 0.000 0.856 529 R HN 0.319 nan 8.270 nan 0.000 0.436 530 L N 0.697 121.972 121.223 0.086 0.000 2.056 530 L HA -0.117 4.222 4.340 -0.002 0.000 0.207 530 L C 2.323 179.277 176.870 0.140 0.000 1.078 530 L CA 1.274 56.209 54.840 0.160 0.000 0.749 530 L CB -0.426 41.653 42.059 0.034 0.000 0.901 530 L HN 0.220 nan 8.230 nan 0.000 0.433 531 E N 0.063 120.295 120.200 0.053 0.000 2.153 531 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 531 E C 2.029 178.638 176.600 0.015 0.000 0.988 531 E CA 1.108 57.521 56.400 0.022 0.000 0.811 531 E CB 0.028 29.725 29.700 -0.005 0.000 0.746 531 E HN 0.543 nan 8.360 nan 0.000 0.466 532 E N 0.354 120.562 120.200 0.014 0.000 2.072 532 E HA -0.110 4.238 4.350 -0.002 0.000 0.190 532 E C 1.343 177.908 176.600 -0.059 0.000 0.982 532 E CA 1.001 57.392 56.400 -0.016 0.000 0.803 532 E CB 0.027 29.720 29.700 -0.011 0.000 0.755 532 E HN 0.146 nan 8.360 nan 0.000 0.453 533 N N -1.254 117.408 118.700 -0.064 0.000 2.250 533 N HA 0.109 4.848 4.740 -0.002 0.000 0.190 533 N C -0.451 174.747 175.510 -0.520 0.000 1.116 533 N CA 0.041 52.928 53.050 -0.272 0.000 0.881 533 N CB 0.705 39.003 38.487 -0.316 0.000 1.006 533 N HN -0.044 nan 8.380 nan 0.000 0.491 534 F N -0.008 119.904 119.950 -0.065 0.000 2.679 534 F HA 0.391 4.917 4.527 -0.002 0.000 0.354 534 F C 1.357 177.120 175.800 -0.061 0.000 1.423 534 F CA -0.673 57.291 58.000 -0.060 0.000 1.141 534 F CB 0.436 39.427 39.000 -0.014 0.000 1.168 534 F HN -0.146 nan 8.300 nan 0.000 0.530 535 R N 0.826 121.334 120.500 0.013 0.000 2.083 535 R HA -0.198 4.141 4.340 -0.002 0.000 0.237 535 R C 2.085 178.378 176.300 -0.012 0.000 1.137 535 R CA 2.212 58.309 56.100 -0.005 0.000 0.951 535 R CB -0.012 30.268 30.300 -0.035 0.000 0.851 535 R HN 0.524 nan 8.270 nan 0.000 0.434 536 E N 0.402 120.546 120.200 -0.092 0.000 2.038 536 E HA -0.237 4.112 4.350 -0.002 0.000 0.195 536 E C 2.095 178.647 176.600 -0.080 0.000 1.000 536 E CA 1.387 57.632 56.400 -0.257 0.000 0.803 536 E CB -0.169 29.267 29.700 -0.439 0.000 0.750 536 E HN 0.393 nan 8.360 nan 0.000 0.448 537 L N 0.246 121.495 121.223 0.043 0.000 2.079 537 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 537 L C 2.050 178.973 176.870 0.087 0.000 1.081 537 L CA 1.019 55.931 54.840 0.119 0.000 0.752 537 L CB -0.032 42.151 42.059 0.206 0.000 0.896 537 L HN 0.336 nan 8.230 nan 0.000 0.433 538 M N -1.084 118.550 119.600 0.057 0.000 2.495 538 M HA 0.022 4.501 4.480 -0.002 0.000 0.237 538 M C 0.518 176.752 176.300 -0.109 0.000 1.131 538 M CA 0.150 55.441 55.300 -0.014 0.000 1.032 538 M CB -1.346 31.237 32.600 -0.028 0.000 1.513 538 M HN 0.220 nan 8.290 nan 0.000 0.488 539 N N 0.084 118.781 118.700 -0.004 0.000 2.470 539 N HA -0.006 4.732 4.740 -0.002 0.000 0.268 539 N C 0.457 176.002 175.510 0.059 0.000 1.136 539 N CA -0.034 53.020 53.050 0.007 0.000 0.961 539 N CB 0.701 39.371 38.487 0.306 0.000 1.067 539 N HN -0.066 nan 8.380 nan 0.000 0.468 540 Y N 1.784 122.150 120.300 0.109 0.000 2.165 540 Y HA -0.180 4.369 4.550 -0.002 0.000 0.286 540 Y C 1.708 177.641 175.900 0.056 0.000 1.155 540 Y CA 1.012 59.154 58.100 0.071 0.000 1.164 540 Y CB -0.307 38.177 38.460 0.041 0.000 0.978 540 Y HN 0.628 nan 8.280 nan 0.000 0.513 541 D N -0.803 119.696 120.400 0.164 0.000 2.144 541 D HA -0.142 4.497 4.640 -0.002 0.000 0.200 541 D C 2.049 178.337 176.300 -0.021 0.000 0.978 541 D CA 1.150 55.157 54.000 0.011 0.000 0.833 541 D CB -0.572 40.150 40.800 -0.130 0.000 0.961 541 D HN 0.238 nan 8.370 nan 0.000 0.470 542 F N 1.100 121.096 119.950 0.076 0.000 2.186 542 F HA -0.112 4.414 4.527 -0.002 0.000 0.299 542 F C 2.619 178.466 175.800 0.079 0.000 1.090 542 F CA 0.978 59.022 58.000 0.072 0.000 1.307 542 F CB -0.774 38.264 39.000 0.065 0.000 1.019 542 F HN -0.102 nan 8.300 nan 0.000 0.489 543 T N -0.312 114.404 114.554 0.270 0.000 2.746 543 T HA -0.182 4.167 4.350 -0.002 0.000 0.267 543 T C 2.267 177.047 174.700 0.134 0.000 1.039 543 T CA 1.307 63.519 62.100 0.186 0.000 1.142 543 T CB -0.602 68.374 68.868 0.179 0.000 0.866 543 T HN 0.283 nan 8.240 nan 0.000 0.444 544 A N 1.147 124.038 122.820 0.119 0.000 1.969 544 A HA -0.101 4.218 4.320 -0.002 0.000 0.218 544 A C 2.251 179.871 177.584 0.061 0.000 1.169 544 A CA 1.710 53.792 52.037 0.074 0.000 0.635 544 A CB -0.618 18.414 19.000 0.054 0.000 0.810 544 A HN 0.429 nan 8.150 nan 0.000 0.445 545 Q N -0.892 118.953 119.800 0.073 0.000 2.124 545 Q HA -0.163 4.176 4.340 -0.002 0.000 0.202 545 Q C 1.861 177.913 176.000 0.086 0.000 0.977 545 Q CA 2.120 57.966 55.803 0.072 0.000 0.850 545 Q CB -0.449 28.343 28.738 0.089 0.000 0.901 545 Q HN 0.500 nan 8.270 nan 0.000 0.429 546 M N 0.284 119.947 119.600 0.105 0.000 2.213 546 M HA -0.116 4.362 4.480 -0.002 0.000 0.263 546 M C 1.335 177.651 176.300 0.026 0.000 1.062 546 M CA 1.633 56.976 55.300 0.072 0.000 1.105 546 M CB -0.184 32.453 32.600 0.062 0.000 1.385 546 M HN 0.174 nan 8.290 nan 0.000 0.417 547 E N 0.081 120.297 120.200 0.026 0.000 2.110 547 E HA -0.160 4.188 4.350 -0.002 0.000 0.193 547 E C 1.755 178.358 176.600 0.005 0.000 0.988 547 E CA 1.487 57.892 56.400 0.007 0.000 0.804 547 E CB -0.716 28.994 29.700 0.017 0.000 0.745 547 E HN 0.737 nan 8.360 nan 0.000 0.458 548 N N 1.017 119.727 118.700 0.017 0.000 2.142 548 N HA -0.109 4.630 4.740 -0.002 0.000 0.186 548 N C 1.635 177.150 175.510 0.009 0.000 1.023 548 N CA 0.716 53.774 53.050 0.012 0.000 0.852 548 N CB -0.075 38.423 38.487 0.018 0.000 0.998 548 N HN 0.084 nan 8.380 nan 0.000 0.424 549 N N 1.329 120.042 118.700 0.021 0.000 2.104 549 N HA -0.105 4.634 4.740 -0.002 0.000 0.190 549 N C 1.762 177.268 175.510 -0.008 0.000 1.024 549 N CA 0.843 53.905 53.050 0.019 0.000 0.853 549 N CB -0.407 38.109 38.487 0.048 0.000 1.008 549 N HN 0.276 nan 8.380 nan 0.000 0.424 550 L N 0.795 122.004 121.223 -0.023 0.000 2.093 550 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 550 L C 1.598 178.440 176.870 -0.047 0.000 1.085 550 L CA 0.985 55.796 54.840 -0.050 0.000 0.755 550 L CB -0.356 41.661 42.059 -0.069 0.000 0.904 550 L HN 0.018 nan 8.230 nan 0.000 0.435 551 D N -0.159 120.222 120.400 -0.032 0.000 2.144 551 D HA -0.192 4.447 4.640 -0.002 0.000 0.199 551 D C 2.281 178.567 176.300 -0.024 0.000 0.984 551 D CA 1.039 55.022 54.000 -0.029 0.000 0.834 551 D CB -0.105 40.684 40.800 -0.017 0.000 0.955 551 D HN 0.383 nan 8.370 nan 0.000 0.465 552 Q N 0.111 119.900 119.800 -0.018 0.000 2.084 552 Q HA -0.102 4.237 4.340 -0.002 0.000 0.202 552 Q C 2.370 178.356 176.000 -0.024 0.000 0.978 552 Q CA 0.885 56.678 55.803 -0.017 0.000 0.844 552 Q CB 0.035 28.764 28.738 -0.014 0.000 0.898 552 Q HN 0.148 nan 8.270 nan 0.000 0.426 553 V N 0.836 120.732 119.914 -0.031 0.000 2.295 553 V HA -0.285 3.833 4.120 -0.002 0.000 0.246 553 V C 2.241 178.310 176.094 -0.042 0.000 1.049 553 V CA 1.816 64.094 62.300 -0.035 0.000 1.024 553 V CB -1.010 30.791 31.823 -0.037 0.000 0.648 553 V HN 0.421 nan 8.190 nan 0.000 0.447 554 A N 0.130 122.915 122.820 -0.057 0.000 2.024 554 A HA -0.189 4.130 4.320 -0.002 0.000 0.220 554 A C 1.788 179.354 177.584 -0.029 0.000 1.164 554 A CA 1.836 53.833 52.037 -0.066 0.000 0.643 554 A CB -0.469 18.488 19.000 -0.071 0.000 0.806 554 A HN 0.621 nan 8.150 nan 0.000 0.451 555 N N -1.178 117.520 118.700 -0.004 0.000 2.251 555 N HA 0.030 4.768 4.740 -0.002 0.000 0.217 555 N C -0.128 175.441 175.510 0.099 0.000 1.124 555 N CA 0.169 53.234 53.050 0.026 0.000 0.843 555 N CB -0.118 38.375 38.487 0.009 0.000 1.024 555 N HN 0.624 nan 8.380 nan 0.000 0.501 556 H N 0.325 119.371 119.070 -0.039 0.000 2.899 556 H HA -0.145 4.409 4.556 -0.002 0.000 0.282 556 H C -0.319 174.998 175.328 -0.018 0.000 1.198 556 H CA 0.867 56.898 56.048 -0.028 0.000 1.140 556 H CB -0.870 28.874 29.762 -0.029 0.000 1.317 556 H HN 0.446 nan 8.280 nan 0.000 0.375 557 E N -0.654 119.520 120.200 -0.042 0.000 2.498 557 E HA 0.523 4.871 4.350 -0.002 0.000 0.203 557 E C 0.396 176.948 176.600 -0.079 0.000 1.013 557 E CA 0.485 56.853 56.400 -0.053 0.000 0.927 557 E CB 1.050 30.740 29.700 -0.016 0.000 1.012 557 E HN 0.474 nan 8.360 nan 0.000 0.482 558 A N 0.878 123.636 122.820 -0.104 0.000 2.608 558 A HA 0.391 4.710 4.320 -0.002 0.000 0.292 558 A C -1.573 175.962 177.584 -0.081 0.000 1.066 558 A CA -0.765 51.224 52.037 -0.081 0.000 0.676 558 A CB 1.547 20.523 19.000 -0.040 0.000 1.277 558 A HN -0.014 nan 8.150 nan 0.000 0.413 559 E N 1.634 121.801 120.200 -0.055 0.000 2.166 559 E HA 0.244 4.593 4.350 -0.002 0.000 0.275 559 E C 0.551 177.166 176.600 0.024 0.000 0.941 559 E CA -0.750 55.645 56.400 -0.009 0.000 0.784 559 E CB 0.734 30.410 29.700 -0.040 0.000 1.115 559 E HN 0.854 nan 8.360 nan 0.000 0.399 560 W N 6.526 127.735 121.300 -0.151 0.000 2.358 560 W HA -0.113 4.546 4.660 -0.002 0.000 0.303 560 W C 0.736 177.116 176.519 -0.232 0.000 1.208 560 W CA 0.749 57.970 57.345 -0.207 0.000 1.274 560 W CB -0.494 28.809 29.460 -0.262 0.000 1.138 560 W HN 0.434 nan 8.180 nan 0.000 0.515 561 K N 0.795 120.648 120.400 -0.913 0.000 2.155 561 K HA 0.013 4.332 4.320 -0.002 0.000 0.203 561 K C 2.576 178.966 176.600 -0.350 0.000 1.052 561 K CA 1.387 57.154 56.287 -0.867 0.000 0.948 561 K CB -0.365 31.701 32.500 -0.722 0.000 0.728 561 K HN 0.147 nan 8.250 nan 0.000 0.448 562 A N 1.184 123.885 122.820 -0.197 0.000 1.898 562 A HA -0.090 4.229 4.320 -0.002 0.000 0.216 562 A C 2.369 179.948 177.584 -0.008 0.000 1.181 562 A CA 1.106 53.108 52.037 -0.058 0.000 0.620 562 A CB -0.549 18.422 19.000 -0.048 0.000 0.819 562 A HN 0.038 nan 8.150 nan 0.000 0.442 563 V N 0.192 120.079 119.914 -0.046 0.000 2.295 563 V HA -0.258 3.861 4.120 -0.002 0.000 0.246 563 V C 2.558 178.665 176.094 0.023 0.000 1.049 563 V CA 1.982 64.292 62.300 0.017 0.000 1.024 563 V CB -0.742 31.073 31.823 -0.013 0.000 0.648 563 V HN 0.568 nan 8.190 nan 0.000 0.447 564 L N -0.376 120.734 121.223 -0.190 0.000 2.093 564 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 564 L C 2.372 179.321 176.870 0.133 0.000 1.085 564 L CA 1.377 56.030 54.840 -0.312 0.000 0.755 564 L CB -0.708 40.584 42.059 -1.278 0.000 0.904 564 L HN 0.343 nan 8.230 nan 0.000 0.435 565 D N -1.049 119.472 120.400 0.202 0.000 2.097 565 D HA -0.235 4.403 4.640 -0.002 0.000 0.195 565 D C 1.988 178.495 176.300 0.344 0.000 0.989 565 D CA 1.295 55.528 54.000 0.388 0.000 0.827 565 D CB -0.218 40.739 40.800 0.262 0.000 0.966 565 D HN 0.429 nan 8.370 nan 0.000 0.456 566 H N -0.592 118.580 119.070 0.169 0.000 2.326 566 H HA -0.150 4.405 4.556 -0.002 0.000 0.301 566 H C 2.235 177.658 175.328 0.158 0.000 1.081 566 H CA 1.154 57.281 56.048 0.132 0.000 1.334 566 H CB -0.219 29.602 29.762 0.100 0.000 1.385 566 H HN 0.116 nan 8.280 nan 0.000 0.504 567 F N 0.866 120.831 119.950 0.026 0.000 2.091 567 F HA -0.258 4.267 4.527 -0.002 0.000 0.299 567 F C 2.201 178.072 175.800 0.120 0.000 1.103 567 F CA 1.649 59.642 58.000 -0.011 0.000 1.228 567 F CB -1.028 37.979 39.000 0.012 0.000 0.984 567 F HN 0.123 nan 8.300 nan 0.000 0.477 568 F N 0.569 120.378 119.950 -0.235 0.000 2.186 568 F HA -0.079 4.447 4.527 -0.002 0.000 0.299 568 F C 2.853 178.555 175.800 -0.162 0.000 1.090 568 F CA 1.494 59.346 58.000 -0.247 0.000 1.307 568 F CB -1.042 38.086 39.000 0.214 0.000 1.019 568 F HN 0.183 nan 8.300 nan 0.000 0.489 569 S N -0.028 115.620 115.700 -0.087 0.000 2.356 569 S HA -0.210 4.259 4.470 -0.002 0.000 0.223 569 S C 1.871 176.318 174.600 -0.256 0.000 1.032 569 S CA 1.966 60.079 58.200 -0.146 0.000 1.005 569 S CB -0.572 62.628 63.200 -0.001 0.000 0.867 569 S HN 0.423 nan 8.310 nan 0.000 0.449 570 D N 0.238 120.467 120.400 -0.285 0.000 2.117 570 D HA -0.044 4.595 4.640 -0.002 0.000 0.197 570 D C 1.529 177.653 176.300 -0.294 0.000 0.987 570 D CA 0.995 54.820 54.000 -0.292 0.000 0.829 570 D CB -0.529 40.070 40.800 -0.334 0.000 0.961 570 D HN 0.512 nan 8.370 nan 0.000 0.460 571 F N 1.600 121.220 119.950 -0.550 0.000 2.113 571 F HA -0.187 4.338 4.527 -0.002 0.000 0.297 571 F C 2.380 177.939 175.800 -0.401 0.000 1.103 571 F CA 2.021 59.724 58.000 -0.494 0.000 1.248 571 F CB -0.793 37.724 39.000 -0.804 0.000 0.999 571 F HN -0.010 nan 8.300 nan 0.000 0.475 572 T N -1.804 112.303 114.554 -0.746 0.000 2.915 572 T HA -0.209 4.140 4.350 -0.002 0.000 0.269 572 T C 1.885 176.301 174.700 -0.473 0.000 1.071 572 T CA 1.331 63.007 62.100 -0.708 0.000 1.132 572 T CB -0.681 67.787 68.868 -0.668 0.000 0.878 572 T HN 0.526 nan 8.240 nan 0.000 0.479 573 Q N 1.167 120.734 119.800 -0.388 0.000 2.020 573 Q HA -0.184 4.154 4.340 -0.002 0.000 0.202 573 Q C 2.557 178.350 176.000 -0.345 0.000 0.982 573 Q CA 1.707 57.333 55.803 -0.295 0.000 0.838 573 Q CB -0.250 28.346 28.738 -0.237 0.000 0.899 573 Q HN 0.694 nan 8.270 nan 0.000 0.423 574 Q N -0.154 119.398 119.800 -0.414 0.000 2.050 574 Q HA -0.181 4.157 4.340 -0.002 0.000 0.202 574 Q C 2.160 177.744 176.000 -0.694 0.000 0.980 574 Q CA 1.489 56.962 55.803 -0.551 0.000 0.840 574 Q CB -0.229 28.188 28.738 -0.534 0.000 0.898 574 Q HN 0.356 nan 8.270 nan 0.000 0.424 575 L N 1.210 122.057 121.223 -0.627 0.000 2.046 575 L HA -0.192 4.146 4.340 -0.002 0.000 0.208 575 L C 1.398 178.082 176.870 -0.309 0.000 1.077 575 L CA 1.930 56.502 54.840 -0.446 0.000 0.747 575 L CB -0.463 41.261 42.059 -0.559 0.000 0.896 575 L HN 0.100 nan 8.230 nan 0.000 0.432 576 D N -0.293 119.930 120.400 -0.295 0.000 2.104 576 D HA -0.221 4.417 4.640 -0.002 0.000 0.194 576 D C 2.129 178.319 176.300 -0.184 0.000 0.994 576 D CA 1.427 55.311 54.000 -0.193 0.000 0.830 576 D CB -0.116 40.584 40.800 -0.168 0.000 0.959 576 D HN 0.214 nan 8.370 nan 0.000 0.452 577 K N 1.206 121.468 120.400 -0.231 0.000 2.097 577 K HA -0.004 4.315 4.320 -0.002 0.000 0.206 577 K C 1.759 178.231 176.600 -0.212 0.000 1.049 577 K CA 1.548 57.710 56.287 -0.208 0.000 0.933 577 K CB -0.601 31.758 32.500 -0.235 0.000 0.717 577 K HN 0.017 nan 8.250 nan 0.000 0.442 578 A N 0.734 123.376 122.820 -0.295 0.000 1.972 578 A HA -0.128 4.191 4.320 -0.002 0.000 0.219 578 A C 1.886 179.402 177.584 -0.113 0.000 1.169 578 A CA 1.688 53.574 52.037 -0.251 0.000 0.635 578 A CB -0.481 18.291 19.000 -0.380 0.000 0.810 578 A HN 0.541 nan 8.150 nan 0.000 0.446 579 E N 0.138 120.278 120.200 -0.099 0.000 2.274 579 E HA -0.066 4.283 4.350 -0.002 0.000 0.194 579 E C 0.457 177.029 176.600 -0.046 0.000 0.996 579 E CA 0.338 56.708 56.400 -0.050 0.000 0.840 579 E CB 0.014 29.686 29.700 -0.047 0.000 0.772 579 E HN 0.573 nan 8.360 nan 0.000 0.491 580 K N 1.502 121.863 120.400 -0.065 0.000 2.156 580 K HA 0.034 4.353 4.320 -0.002 0.000 0.242 580 K C 0.059 176.636 176.600 -0.038 0.000 1.033 580 K CA -0.225 56.030 56.287 -0.052 0.000 0.878 580 K CB 0.307 32.769 32.500 -0.064 0.000 1.057 580 K HN -0.021 nan 8.250 nan 0.000 0.505 581 D N 1.866 122.247 120.400 -0.031 0.000 2.362 581 D HA -0.009 4.630 4.640 -0.002 0.000 0.242 581 D C -1.576 174.708 176.300 -0.027 0.000 1.132 581 D CA -1.260 52.727 54.000 -0.022 0.000 0.907 581 D CB 0.534 41.323 40.800 -0.017 0.000 1.195 581 D HN 0.252 nan 8.370 nan 0.000 0.429 582 P HA -0.139 nan 4.420 nan 0.000 0.220 582 P C 0.765 178.050 177.300 -0.024 0.000 1.148 582 P CA 1.163 64.249 63.100 -0.022 0.000 0.803 582 P CB 0.355 32.048 31.700 -0.012 0.000 0.782 583 E N 0.236 120.425 120.200 -0.020 0.000 2.204 583 E HA -0.163 4.186 4.350 -0.002 0.000 0.195 583 E C 1.448 178.032 176.600 -0.026 0.000 0.990 583 E CA 1.037 57.425 56.400 -0.020 0.000 0.821 583 E CB -0.553 29.138 29.700 -0.016 0.000 0.750 583 E HN 0.353 nan 8.360 nan 0.000 0.477 584 E N -1.270 118.911 120.200 -0.032 0.000 2.463 584 E HA 0.231 4.579 4.350 -0.002 0.000 0.193 584 E C 0.715 177.284 176.600 -0.051 0.000 1.041 584 E CA 0.447 56.823 56.400 -0.040 0.000 0.879 584 E CB 0.922 30.597 29.700 -0.041 0.000 0.997 584 E HN 0.261 nan 8.360 nan 0.000 0.478 585 G N -0.187 108.583 108.800 -0.051 0.000 2.159 585 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.227 585 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.227 585 G C 0.633 175.484 174.900 -0.081 0.000 0.986 585 G CA -0.328 44.733 45.100 -0.064 0.000 0.651 585 G HN 0.510 nan 8.290 nan 0.000 0.523 586 G N -0.627 108.130 108.800 -0.071 0.000 2.653 586 G HA2 0.518 4.477 3.960 -0.002 0.000 0.265 586 G HA3 0.518 4.477 3.960 -0.002 0.000 0.265 586 G C 0.532 175.397 174.900 -0.058 0.000 1.237 586 G CA 0.077 45.131 45.100 -0.078 0.000 0.946 586 G HN 0.776 nan 8.290 nan 0.000 0.522 587 M N 0.000 119.572 119.600 -0.047 0.000 2.249 587 M HA 0.187 4.665 4.480 -0.002 0.000 0.340 587 M C 0.561 176.861 176.300 0.001 0.000 1.166 587 M CA -0.008 55.284 55.300 -0.013 0.000 1.115 587 M CB 0.421 33.037 32.600 0.026 0.000 1.606 587 M HN 0.417 nan 8.290 nan 0.000 0.448 588 R N 5.087 125.591 120.500 0.006 0.000 2.442 588 R HA 0.262 4.600 4.340 -0.002 0.000 0.291 588 R C -2.367 173.948 176.300 0.024 0.000 1.069 588 R CA -1.277 54.830 56.100 0.012 0.000 1.022 588 R CB -0.229 30.078 30.300 0.012 0.000 0.976 588 R HN 0.431 nan 8.270 nan 0.000 0.443 589 P HA -0.025 nan 4.420 nan 0.000 0.272 589 P C -0.761 176.561 177.300 0.037 0.000 1.223 589 P CA -0.289 62.831 63.100 0.034 0.000 0.784 589 P CB 0.517 32.234 31.700 0.029 0.000 0.923 590 N N 2.229 120.957 118.700 0.046 0.000 2.663 590 N HA 0.100 4.839 4.740 -0.002 0.000 0.250 590 N C -0.539 174.997 175.510 0.042 0.000 1.129 590 N CA -0.016 53.063 53.050 0.048 0.000 0.995 590 N CB -0.395 38.128 38.487 0.061 0.000 1.324 590 N HN 0.417 nan 8.380 nan 0.000 0.512 591 Q N 1.924 121.745 119.800 0.035 0.000 2.869 591 Q HA 0.350 4.689 4.340 -0.002 0.000 0.322 591 Q C -0.569 175.446 176.000 0.025 0.000 0.832 591 Q CA -1.065 54.756 55.803 0.030 0.000 0.791 591 Q CB 0.719 29.474 28.738 0.028 0.000 1.412 591 Q HN 0.231 nan 8.270 nan 0.000 0.483 592 M N 0.000 119.613 119.600 0.022 0.000 2.572 592 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 592 M CA 0.000 55.311 55.300 0.019 0.000 0.988 592 M CB 0.000 32.610 32.600 0.016 0.000 1.302 592 M HN 0.000 nan 8.290 nan 0.000 0.411