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 1e3e_1_B DATA FIRST_RESID 4 DATA SEQUENCE GKVIKCKAAI AWKTGSPLCI EEIEVSPPKA CEVRIQVIAT CVCPTDINAT DATA SEQUENCE DPKKKALFPV VLGHECAGIV ESVGPGVTNF KPGDKVIPFF APQCKRCKLC DATA SEQUENCE LSPLTNLCGK LRNFKYPTID QELMEDRTSR FTCKGRSIYH FMGVSSFSQY DATA SEQUENCE TVVSEANLAR VDDEANLERV CLIGCGFSSG YGAAINTAKV TPGSTCAVFG DATA SEQUENCE LGCVGLSAII GCKIAGASRI IAIDINGEKF PKAKALGATD CLNPRELDKP DATA SEQUENCE VQDVITELTA GGVDYSLDCA GTAQTLKAAV DCTVLGWGSC TVVGAKVDEM DATA SEQUENCE TIPTVDVILG RSINGTFFGG WKSVDSVPNL VSDYKNKKFD LDLLVTHALP DATA SEQUENCE FESINDAIDL MKEGKSIRTI LTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.877 174.900 -0.038 0.000 0.946 4 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 5 K N 0.242 120.614 120.400 -0.047 0.000 2.154 5 K HA 0.599 4.919 4.320 0.000 0.000 0.264 5 K C 0.182 176.743 176.600 -0.065 0.000 1.008 5 K CA -0.708 55.549 56.287 -0.051 0.000 0.937 5 K CB 2.361 34.828 32.500 -0.056 0.000 1.002 5 K HN 0.085 nan 8.250 nan 0.000 0.469 6 V N 3.632 123.513 119.914 -0.055 0.000 2.498 6 V HA 0.208 4.328 4.120 0.000 0.000 0.279 6 V C 0.261 176.309 176.094 -0.077 0.000 1.048 6 V CA -0.453 61.814 62.300 -0.055 0.000 0.967 6 V CB 0.650 32.456 31.823 -0.028 0.000 0.988 6 V HN 0.555 nan 8.190 nan 0.000 0.473 7 I N 5.013 125.518 120.570 -0.108 0.000 2.392 7 I HA 0.401 4.572 4.170 0.000 0.000 0.295 7 I C 0.154 176.230 176.117 -0.070 0.000 0.985 7 I CA -0.594 60.610 61.300 -0.160 0.000 1.221 7 I CB 1.356 39.132 38.000 -0.373 0.000 1.366 7 I HN 0.508 nan 8.210 nan 0.000 0.467 8 K N 6.052 126.426 120.400 -0.043 0.000 2.293 8 K HA 0.554 4.874 4.320 0.000 0.000 0.267 8 K C -0.802 175.832 176.600 0.058 0.000 1.010 8 K CA -0.496 55.804 56.287 0.020 0.000 0.875 8 K CB 1.483 33.997 32.500 0.023 0.000 1.106 8 K HN 0.798 nan 8.250 nan 0.000 0.450 9 C N 0.036 119.398 119.300 0.103 0.000 3.311 9 C HA 0.562 5.022 4.460 0.000 0.000 0.366 9 C C -1.102 173.975 174.990 0.147 0.000 1.694 9 C CA -1.226 57.884 59.018 0.153 0.000 1.244 9 C CB 0.982 28.876 27.740 0.256 0.000 2.038 9 C HN 0.700 nan 8.230 nan 0.000 0.436 10 K N 0.686 121.190 120.400 0.173 0.000 2.118 10 K HA 0.841 5.161 4.320 0.000 0.000 0.254 10 K C -0.384 176.361 176.600 0.243 0.000 0.961 10 K CA 0.067 56.477 56.287 0.205 0.000 0.876 10 K CB 1.935 34.590 32.500 0.257 0.000 1.077 10 K HN 1.173 nan 8.250 nan 0.000 0.440 11 A N 0.486 123.460 122.820 0.256 0.000 2.601 11 A HA 0.674 4.994 4.320 0.000 0.000 0.291 11 A C -1.857 175.852 177.584 0.209 0.000 1.075 11 A CA -0.790 51.409 52.037 0.271 0.000 0.671 11 A CB 1.364 20.383 19.000 0.031 0.000 1.277 11 A HN 0.646 nan 8.150 nan 0.000 0.417 12 A N 0.910 123.868 122.820 0.231 0.000 2.260 12 A HA 0.721 5.041 4.320 0.000 0.000 0.314 12 A C -0.494 177.076 177.584 -0.023 0.000 1.257 12 A CA -0.212 51.858 52.037 0.056 0.000 0.871 12 A CB -0.182 18.814 19.000 -0.007 0.000 1.166 12 A HN 0.710 nan 8.150 nan 0.000 0.522 13 I N 1.802 122.301 120.570 -0.118 0.000 2.530 13 I HA 0.546 4.717 4.170 0.000 0.000 0.297 13 I C 0.434 176.379 176.117 -0.286 0.000 1.011 13 I CA -0.635 60.483 61.300 -0.304 0.000 1.107 13 I CB 2.224 39.858 38.000 -0.609 0.000 1.285 13 I HN 0.662 nan 8.210 nan 0.000 0.436 14 A N 4.873 127.551 122.820 -0.235 0.000 2.256 14 A HA 0.337 4.657 4.320 0.000 0.000 0.317 14 A C -0.229 177.368 177.584 0.022 0.000 1.318 14 A CA -0.465 51.567 52.037 -0.008 0.000 0.894 14 A CB 0.006 19.105 19.000 0.165 0.000 1.165 14 A HN 0.917 nan 8.150 nan 0.000 0.525 15 W N 2.474 123.849 121.300 0.126 0.000 2.523 15 W HA 0.136 4.796 4.660 0.000 0.000 0.278 15 W C 1.107 177.617 176.519 -0.014 0.000 1.236 15 W CA 1.107 58.508 57.345 0.095 0.000 1.306 15 W CB 0.312 29.786 29.460 0.023 0.000 1.101 15 W HN 0.695 nan 8.180 nan 0.000 0.577 16 K N -1.369 118.979 120.400 -0.087 0.000 2.607 16 K HA 0.373 4.693 4.320 0.000 0.000 0.287 16 K C -0.363 175.705 176.600 -0.887 0.000 0.996 16 K CA -0.804 55.085 56.287 -0.662 0.000 0.876 16 K CB 1.070 33.418 32.500 -0.255 0.000 1.496 16 K HN -0.211 nan 8.250 nan 0.000 0.415 17 T N -1.659 112.271 114.554 -1.040 0.000 2.926 17 T HA 0.413 4.764 4.350 0.000 0.000 0.307 17 T C 1.129 175.702 174.700 -0.213 0.000 1.059 17 T CA 0.850 62.654 62.100 -0.493 0.000 1.122 17 T CB 0.494 69.210 68.868 -0.253 0.000 0.972 17 T HN 1.381 nan 8.240 nan 0.000 0.545 18 G N 1.983 110.728 108.800 -0.092 0.000 2.195 18 G HA2 -0.192 3.768 3.960 0.000 0.000 0.246 18 G HA3 -0.192 3.768 3.960 0.000 0.000 0.246 18 G C 0.189 175.068 174.900 -0.036 0.000 0.984 18 G CA 0.112 45.182 45.100 -0.050 0.000 0.633 18 G HN 1.117 nan 8.290 nan 0.000 0.525 19 S N 1.052 116.729 115.700 -0.038 0.000 2.566 19 S HA 0.738 5.208 4.470 0.000 0.000 0.298 19 S C -2.214 172.395 174.600 0.014 0.000 1.083 19 S CA -0.896 57.299 58.200 -0.009 0.000 0.978 19 S CB 2.532 65.731 63.200 -0.000 0.000 1.073 19 S HN 0.215 nan 8.310 nan 0.000 0.491 20 P HA 0.292 nan 4.420 nan 0.000 0.275 20 P C -0.811 176.503 177.300 0.024 0.000 1.270 20 P CA -0.573 62.532 63.100 0.008 0.000 0.791 20 P CB 0.342 32.033 31.700 -0.014 0.000 1.089 21 L N -0.036 121.183 121.223 -0.006 0.000 2.417 21 L HA 0.241 4.581 4.340 0.000 0.000 0.268 21 L C -0.264 176.598 176.870 -0.014 0.000 1.158 21 L CA -0.263 54.568 54.840 -0.015 0.000 0.819 21 L CB 0.280 42.299 42.059 -0.066 0.000 1.112 21 L HN 0.334 nan 8.230 nan 0.000 0.458 22 C N 3.643 122.962 119.300 0.031 0.000 2.379 22 C HA 0.471 4.932 4.460 0.000 0.000 0.323 22 C C 0.285 175.293 174.990 0.029 0.000 1.262 22 C CA -0.940 58.119 59.018 0.068 0.000 1.581 22 C CB 0.946 28.828 27.740 0.237 0.000 2.221 22 C HN 0.444 nan 8.230 nan 0.000 0.497 23 I N 4.246 124.808 120.570 -0.013 0.000 2.452 23 I HA 0.269 4.439 4.170 0.000 0.000 0.287 23 I C 0.521 176.678 176.117 0.067 0.000 1.079 23 I CA 0.912 62.202 61.300 -0.016 0.000 1.387 23 I CB 0.035 37.993 38.000 -0.071 0.000 1.404 23 I HN 0.707 nan 8.210 nan 0.000 0.522 24 E N 5.115 125.374 120.200 0.098 0.000 2.410 24 E HA 0.414 4.764 4.350 0.000 0.000 0.269 24 E C -0.909 175.762 176.600 0.119 0.000 0.937 24 E CA -0.826 55.651 56.400 0.129 0.000 0.793 24 E CB 2.350 32.161 29.700 0.185 0.000 1.314 24 E HN 0.415 nan 8.360 nan 0.000 0.447 25 E N 1.671 121.940 120.200 0.115 0.000 2.133 25 E HA 0.389 4.739 4.350 0.000 0.000 0.274 25 E C -0.483 176.178 176.600 0.101 0.000 0.930 25 E CA -0.274 56.189 56.400 0.105 0.000 0.770 25 E CB 0.903 30.657 29.700 0.090 0.000 1.104 25 E HN 0.400 nan 8.360 nan 0.000 0.403 26 I N -0.144 120.483 120.570 0.095 0.000 3.436 26 I HA 0.616 4.786 4.170 0.000 0.000 0.300 26 I C -0.993 175.184 176.117 0.100 0.000 1.131 26 I CA -1.068 60.288 61.300 0.093 0.000 1.001 26 I CB 1.985 40.024 38.000 0.065 0.000 1.305 26 I HN 0.164 nan 8.210 nan 0.000 0.494 27 E N 1.404 121.672 120.200 0.113 0.000 2.199 27 E HA 0.563 4.913 4.350 0.000 0.000 0.265 27 E C -1.358 175.323 176.600 0.135 0.000 0.882 27 E CA -0.596 55.861 56.400 0.095 0.000 0.759 27 E CB 2.410 32.150 29.700 0.066 0.000 1.148 27 E HN 0.444 nan 8.360 nan 0.000 0.412 28 V N 2.813 122.788 119.914 0.102 0.000 2.357 28 V HA 0.342 4.462 4.120 0.000 0.000 0.284 28 V C -0.017 176.071 176.094 -0.011 0.000 1.018 28 V CA -0.731 61.624 62.300 0.091 0.000 0.841 28 V CB 1.515 33.417 31.823 0.132 0.000 0.991 28 V HN 0.672 nan 8.190 nan 0.000 0.437 29 S N 7.211 122.885 115.700 -0.042 0.000 2.600 29 S HA 0.360 4.831 4.470 0.000 0.000 0.265 29 S C -2.112 172.447 174.600 -0.069 0.000 1.325 29 S CA -0.624 57.544 58.200 -0.054 0.000 1.002 29 S CB 0.700 63.867 63.200 -0.054 0.000 0.921 29 S HN 0.695 nan 8.310 nan 0.000 0.554 30 P HA 0.260 nan 4.420 nan 0.000 0.274 30 P C -2.700 174.563 177.300 -0.061 0.000 1.237 30 P CA -1.496 61.568 63.100 -0.060 0.000 0.793 30 P CB -0.566 31.105 31.700 -0.049 0.000 0.977 31 P HA 0.231 nan 4.420 nan 0.000 0.278 31 P C -0.335 176.936 177.300 -0.047 0.000 1.238 31 P CA 0.022 63.086 63.100 -0.059 0.000 0.794 31 P CB 1.245 32.910 31.700 -0.058 0.000 0.955 32 K N 0.963 121.334 120.400 -0.049 0.000 2.502 32 K HA 0.623 4.943 4.320 0.000 0.000 0.252 32 K C 0.234 176.817 176.600 -0.029 0.000 1.043 32 K CA -0.974 55.291 56.287 -0.037 0.000 0.999 32 K CB 0.532 33.008 32.500 -0.041 0.000 1.343 32 K HN 0.486 nan 8.250 nan 0.000 0.513 33 A N 0.001 122.809 122.820 -0.020 0.000 2.587 33 A HA 0.023 4.343 4.320 0.000 0.000 0.233 33 A C 0.407 177.984 177.584 -0.011 0.000 1.049 33 A CA 0.084 52.115 52.037 -0.010 0.000 0.754 33 A CB -0.831 18.165 19.000 -0.006 0.000 0.977 33 A HN 0.889 nan 8.150 nan 0.000 0.509 34 C N 1.012 120.314 119.300 0.004 0.000 4.235 34 C HA -0.117 4.343 4.460 0.000 0.000 0.301 34 C C 0.417 175.396 174.990 -0.018 0.000 1.409 34 C CA 1.337 60.361 59.018 0.010 0.000 2.024 34 C CB -2.996 24.749 27.740 0.009 0.000 1.286 34 C HN 0.880 nan 8.230 nan 0.000 0.746 35 E N -1.549 118.631 120.200 -0.034 0.000 2.408 35 E HA 0.757 5.107 4.350 0.000 0.000 0.275 35 E C -0.917 175.626 176.600 -0.096 0.000 0.935 35 E CA -0.817 55.538 56.400 -0.075 0.000 0.775 35 E CB 2.360 32.014 29.700 -0.077 0.000 1.277 35 E HN 0.077 nan 8.360 nan 0.000 0.455 36 V N 1.427 121.252 119.914 -0.149 0.000 2.760 36 V HA 0.427 4.548 4.120 0.000 0.000 0.309 36 V C -0.669 175.345 176.094 -0.133 0.000 1.077 36 V CA -0.810 61.385 62.300 -0.175 0.000 0.910 36 V CB 2.043 33.649 31.823 -0.362 0.000 1.008 36 V HN 0.541 nan 8.190 nan 0.000 0.424 37 R N 3.872 124.321 120.500 -0.085 0.000 2.229 37 R HA 0.688 5.028 4.340 0.000 0.000 0.328 37 R C -1.097 175.194 176.300 -0.015 0.000 1.009 37 R CA -0.321 55.757 56.100 -0.037 0.000 0.864 37 R CB 0.730 31.018 30.300 -0.019 0.000 1.085 37 R HN 0.706 nan 8.270 nan 0.000 0.453 38 I N 3.038 123.604 120.570 -0.006 0.000 2.460 38 I HA 0.208 4.379 4.170 0.000 0.000 0.298 38 I C -0.025 176.086 176.117 -0.010 0.000 0.989 38 I CA -0.721 60.565 61.300 -0.025 0.000 1.173 38 I CB 1.964 39.917 38.000 -0.079 0.000 1.338 38 I HN 0.504 nan 8.210 nan 0.000 0.456 39 Q N 5.182 124.931 119.800 -0.085 0.000 2.368 39 Q HA 0.356 4.696 4.340 0.000 0.000 0.256 39 Q C -1.235 174.554 176.000 -0.352 0.000 0.980 39 Q CA -0.676 54.923 55.803 -0.340 0.000 0.887 39 Q CB 1.478 30.045 28.738 -0.285 0.000 1.221 39 Q HN 0.496 nan 8.270 nan 0.000 0.458 40 V N 6.342 125.975 119.914 -0.468 0.000 2.521 40 V HA -0.013 4.107 4.120 0.000 0.000 0.286 40 V C 1.104 176.965 176.094 -0.389 0.000 1.034 40 V CA 0.132 62.226 62.300 -0.344 0.000 1.045 40 V CB 0.689 32.336 31.823 -0.292 0.000 0.974 40 V HN 0.846 nan 8.190 nan 0.000 0.480 41 I N 3.108 123.613 120.570 -0.110 0.000 3.339 41 I HA 0.359 4.529 4.170 0.000 0.000 0.285 41 I C 0.953 177.194 176.117 0.207 0.000 1.201 41 I CA 0.814 62.122 61.300 0.013 0.000 1.434 41 I CB 0.101 38.099 38.000 -0.002 0.000 1.152 41 I HN 0.699 nan 8.210 nan 0.000 0.443 42 A N 0.005 122.930 122.820 0.174 0.000 2.488 42 A HA 0.629 4.949 4.320 0.000 0.000 0.295 42 A C -0.538 177.136 177.584 0.150 0.000 1.045 42 A CA -0.277 51.857 52.037 0.161 0.000 0.703 42 A CB 1.688 20.744 19.000 0.092 0.000 1.271 42 A HN 0.032 nan 8.150 nan 0.000 0.400 43 T N 0.771 115.421 114.554 0.159 0.000 2.909 43 T HA 0.611 4.961 4.350 0.000 0.000 0.299 43 T C -0.760 174.053 174.700 0.188 0.000 1.073 43 T CA -0.240 61.976 62.100 0.193 0.000 0.999 43 T CB 0.692 69.746 68.868 0.311 0.000 1.098 43 T HN 0.977 nan 8.240 nan 0.000 0.477 44 C N 2.608 122.020 119.300 0.187 0.000 2.486 44 C HA 0.830 5.291 4.460 0.000 0.000 0.348 44 C C -0.125 175.013 174.990 0.246 0.000 1.203 44 C CA -0.737 58.378 59.018 0.163 0.000 1.911 44 C CB 1.393 29.192 27.740 0.099 0.000 2.340 44 C HN 0.742 nan 8.230 nan 0.000 0.511 45 V N 1.413 121.449 119.914 0.202 0.000 2.427 45 V HA 0.510 4.630 4.120 0.000 0.000 0.286 45 V C 0.140 176.333 176.094 0.165 0.000 1.034 45 V CA -0.304 62.152 62.300 0.261 0.000 0.893 45 V CB 1.246 33.170 31.823 0.168 0.000 0.982 45 V HN 1.076 nan 8.190 nan 0.000 0.452 46 C N 6.432 125.835 119.300 0.173 0.000 2.529 46 C HA 0.598 5.058 4.460 0.000 0.000 0.329 46 C C -1.177 173.928 174.990 0.192 0.000 1.194 46 C CA -1.727 57.384 59.018 0.156 0.000 1.779 46 C CB 1.870 29.688 27.740 0.130 0.000 2.322 46 C HN 0.781 nan 8.230 nan 0.000 0.500 47 P HA -0.127 nan 4.420 nan 0.000 0.217 47 P C 1.524 178.915 177.300 0.152 0.000 1.151 47 P CA 2.249 65.428 63.100 0.132 0.000 0.849 47 P CB 0.040 31.804 31.700 0.106 0.000 0.787 48 T N -0.860 113.812 114.554 0.197 0.000 2.788 48 T HA -0.150 4.200 4.350 0.000 0.000 0.268 48 T C 1.300 176.144 174.700 0.240 0.000 1.044 48 T CA 1.509 63.723 62.100 0.190 0.000 1.139 48 T CB -0.893 68.057 68.868 0.136 0.000 0.867 48 T HN 0.234 nan 8.240 nan 0.000 0.454 49 D N 1.063 121.644 120.400 0.301 0.000 2.144 49 D HA -0.019 4.621 4.640 0.000 0.000 0.199 49 D C 2.071 178.429 176.300 0.096 0.000 0.984 49 D CA 0.873 54.984 54.000 0.185 0.000 0.834 49 D CB -0.195 40.766 40.800 0.269 0.000 0.955 49 D HN 0.396 nan 8.370 nan 0.000 0.465 50 I N 1.111 121.757 120.570 0.126 0.000 2.394 50 I HA -0.203 3.968 4.170 0.000 0.000 0.251 50 I C 1.937 178.100 176.117 0.077 0.000 1.136 50 I CA 0.708 62.061 61.300 0.089 0.000 1.425 50 I CB -0.359 37.691 38.000 0.083 0.000 1.079 50 I HN -0.026 nan 8.210 nan 0.000 0.425 51 N N 1.089 119.842 118.700 0.088 0.000 2.223 51 N HA -0.169 4.571 4.740 0.000 0.000 0.185 51 N C 2.031 177.594 175.510 0.087 0.000 1.016 51 N CA 1.006 54.107 53.050 0.085 0.000 0.863 51 N CB -0.134 38.407 38.487 0.090 0.000 0.983 51 N HN 0.335 nan 8.380 nan 0.000 0.429 52 A N 0.897 123.757 122.820 0.066 0.000 1.958 52 A HA -0.194 4.126 4.320 0.000 0.000 0.221 52 A C 2.166 179.846 177.584 0.159 0.000 1.178 52 A CA 2.168 54.227 52.037 0.037 0.000 0.642 52 A CB -0.995 17.909 19.000 -0.160 0.000 0.816 52 A HN 0.480 nan 8.150 nan 0.000 0.453 53 T N -2.614 112.029 114.554 0.149 0.000 3.144 53 T HA 0.161 4.512 4.350 0.000 0.000 0.249 53 T C 0.155 174.924 174.700 0.114 0.000 1.089 53 T CA 0.288 62.499 62.100 0.185 0.000 0.989 53 T CB -0.140 68.800 68.868 0.120 0.000 0.992 53 T HN 0.300 nan 8.240 nan 0.000 0.540 54 D N 2.954 123.417 120.400 0.105 0.000 2.313 54 D HA 0.211 4.851 4.640 0.000 0.000 0.239 54 D C -1.162 175.186 176.300 0.079 0.000 1.142 54 D CA -2.592 51.452 54.000 0.074 0.000 0.847 54 D CB 1.914 42.753 40.800 0.066 0.000 1.082 54 D HN 0.001 nan 8.370 nan 0.000 0.480 55 P HA -0.190 nan 4.420 nan 0.000 0.220 55 P C 0.721 178.052 177.300 0.052 0.000 1.144 55 P CA 0.888 64.015 63.100 0.045 0.000 0.800 55 P CB 0.523 32.233 31.700 0.017 0.000 0.772 56 K N -0.669 119.763 120.400 0.052 0.000 2.288 56 K HA 0.019 4.339 4.320 0.000 0.000 0.201 56 K C 1.048 177.690 176.600 0.070 0.000 1.048 56 K CA 0.884 57.203 56.287 0.054 0.000 0.956 56 K CB -0.107 32.422 32.500 0.047 0.000 0.746 56 K HN 0.163 nan 8.250 nan 0.000 0.461 57 K N 0.835 121.284 120.400 0.082 0.000 2.123 57 K HA 0.193 4.514 4.320 0.000 0.000 0.248 57 K C -0.310 176.347 176.600 0.095 0.000 0.969 57 K CA -0.632 55.714 56.287 0.098 0.000 0.882 57 K CB 1.292 33.852 32.500 0.099 0.000 1.080 57 K HN -0.126 nan 8.250 nan 0.000 0.441 58 K N 0.759 121.211 120.400 0.086 0.000 2.205 58 K HA 0.506 4.826 4.320 0.000 0.000 0.279 58 K C -0.980 175.626 176.600 0.010 0.000 1.027 58 K CA -0.222 56.073 56.287 0.012 0.000 0.932 58 K CB 0.807 33.230 32.500 -0.128 0.000 1.032 58 K HN 0.711 nan 8.250 nan 0.000 0.466 59 A N 3.844 126.655 122.820 -0.014 0.000 2.586 59 A HA 0.531 4.851 4.320 0.000 0.000 0.290 59 A C -1.851 175.581 177.584 -0.255 0.000 1.086 59 A CA -0.894 51.058 52.037 -0.141 0.000 0.665 59 A CB 0.939 19.834 19.000 -0.174 0.000 1.279 59 A HN 0.620 nan 8.150 nan 0.000 0.423 60 L N 0.049 120.952 121.223 -0.534 0.000 2.342 60 L HA 0.804 5.144 4.340 0.000 0.000 0.271 60 L C -1.362 175.060 176.870 -0.747 0.000 1.008 60 L CA -0.410 54.121 54.840 -0.514 0.000 0.818 60 L CB 1.747 43.375 42.059 -0.718 0.000 1.296 60 L HN 0.694 nan 8.230 nan 0.000 0.427 61 F N 1.282 121.277 119.950 0.075 0.000 2.599 61 F HA 0.567 5.094 4.527 0.000 0.000 0.311 61 F C -2.121 173.854 175.800 0.291 0.000 1.076 61 F CA -1.803 56.293 58.000 0.160 0.000 0.937 61 F CB 1.614 40.674 39.000 0.100 0.000 1.282 61 F HN 0.254 nan 8.300 nan 0.000 0.460 62 P HA 0.468 nan 4.420 nan 0.000 0.282 62 P C -1.366 175.979 177.300 0.075 0.000 1.249 62 P CA -0.392 62.819 63.100 0.184 0.000 0.806 62 P CB 2.535 34.198 31.700 -0.061 0.000 0.984 63 V N 2.353 122.224 119.914 -0.072 0.000 3.114 63 V HA 0.346 4.467 4.120 0.000 0.000 0.308 63 V C -1.142 174.828 176.094 -0.206 0.000 1.168 63 V CA -0.896 61.346 62.300 -0.097 0.000 1.015 63 V CB 2.692 34.425 31.823 -0.150 0.000 1.050 63 V HN 0.254 nan 8.190 nan 0.000 0.433 64 V N 6.795 126.588 119.914 -0.202 0.000 2.333 64 V HA 0.425 4.545 4.120 0.000 0.000 0.274 64 V C 0.406 176.397 176.094 -0.172 0.000 1.028 64 V CA -0.223 61.927 62.300 -0.249 0.000 0.851 64 V CB 0.818 32.331 31.823 -0.516 0.000 1.000 64 V HN 0.708 nan 8.190 nan 0.000 0.456 65 L N 3.664 124.768 121.223 -0.198 0.000 2.600 65 L HA 0.841 5.181 4.340 0.000 0.000 0.221 65 L C 0.930 177.433 176.870 -0.612 0.000 1.197 65 L CA 0.039 54.621 54.840 -0.431 0.000 0.838 65 L CB 0.379 42.201 42.059 -0.396 0.000 1.474 65 L HN 0.828 nan 8.230 nan 0.000 0.514 66 G N -0.090 108.214 108.800 -0.827 0.000 2.907 66 G HA2 -0.071 3.889 3.960 0.000 0.000 0.686 66 G HA3 -0.071 3.889 3.960 0.000 0.000 0.686 66 G C -0.441 174.384 174.900 -0.125 0.000 1.115 66 G CA -0.067 44.313 45.100 -1.200 0.000 0.760 66 G HN 1.131 nan 8.290 nan 0.000 0.620 67 H N -0.124 118.877 119.070 -0.117 0.000 3.770 67 H HA 0.310 4.866 4.556 0.000 0.000 0.264 67 H C 0.045 175.438 175.328 0.108 0.000 1.164 67 H CA 0.471 56.546 56.048 0.046 0.000 1.158 67 H CB 0.523 30.341 29.762 0.093 0.000 1.653 67 H HN 0.649 nan 8.280 nan 0.000 0.795 68 E N 2.042 122.122 120.200 -0.200 0.000 2.149 68 E HA 0.516 4.866 4.350 0.000 0.000 0.255 68 E C -0.703 175.918 176.600 0.035 0.000 0.888 68 E CA -0.483 55.884 56.400 -0.056 0.000 0.742 68 E CB 1.015 30.652 29.700 -0.104 0.000 1.164 68 E HN 0.521 nan 8.360 nan 0.000 0.422 69 C N 1.747 121.083 119.300 0.061 0.000 3.314 69 C HA 1.001 5.461 4.460 0.000 0.000 0.344 69 C C -1.143 173.877 174.990 0.051 0.000 1.461 69 C CA -0.412 58.645 59.018 0.065 0.000 1.249 69 C CB 0.821 28.601 27.740 0.066 0.000 1.632 69 C HN 0.779 nan 8.230 nan 0.000 0.452 70 A N -0.021 122.823 122.820 0.041 0.000 2.539 70 A HA 1.057 5.377 4.320 0.000 0.000 0.296 70 A C -0.138 177.448 177.584 0.004 0.000 1.073 70 A CA 0.340 52.393 52.037 0.026 0.000 0.700 70 A CB 1.314 20.336 19.000 0.035 0.000 1.296 70 A HN 2.906 nan 8.150 nan 0.000 0.405 71 G N -0.494 108.298 108.800 -0.013 0.000 2.510 71 G HA2 0.568 4.528 3.960 0.000 0.000 0.277 71 G HA3 0.568 4.528 3.960 0.000 0.000 0.277 71 G C -1.692 173.188 174.900 -0.033 0.000 1.223 71 G CA -0.302 44.773 45.100 -0.041 0.000 0.887 71 G HN 0.867 nan 8.290 nan 0.000 0.485 72 I N -0.087 120.452 120.570 -0.052 0.000 2.865 72 I HA 0.411 4.581 4.170 0.000 0.000 0.302 72 I C -0.330 175.772 176.117 -0.024 0.000 1.140 72 I CA -1.118 60.166 61.300 -0.026 0.000 1.021 72 I CB 2.668 40.656 38.000 -0.020 0.000 1.233 72 I HN 0.231 nan 8.210 nan 0.000 0.427 73 V N 4.862 124.776 119.914 -0.000 0.000 2.479 73 V HA 0.023 4.143 4.120 0.000 0.000 0.281 73 V C 1.053 177.161 176.094 0.023 0.000 1.031 73 V CA 0.311 62.611 62.300 0.001 0.000 1.038 73 V CB 0.927 32.770 31.823 0.033 0.000 0.981 73 V HN 0.813 nan 8.190 nan 0.000 0.478 74 E N 3.412 123.632 120.200 0.033 0.000 2.079 74 E HA 0.030 4.380 4.350 0.000 0.000 0.191 74 E C 0.683 177.297 176.600 0.023 0.000 0.961 74 E CA 1.112 57.547 56.400 0.057 0.000 0.823 74 E CB 0.788 30.560 29.700 0.120 0.000 0.789 74 E HN 0.820 nan 8.360 nan 0.000 0.459 75 S N -0.576 115.128 115.700 0.006 0.000 2.565 75 S HA 0.515 4.986 4.470 0.000 0.000 0.269 75 S C -0.536 174.058 174.600 -0.010 0.000 1.153 75 S CA -0.453 57.746 58.200 -0.002 0.000 0.835 75 S CB 1.537 64.726 63.200 -0.017 0.000 1.122 75 S HN 0.138 nan 8.310 nan 0.000 0.462 76 V N -0.690 119.226 119.914 0.003 0.000 3.019 76 V HA 1.026 5.146 4.120 0.000 0.000 0.317 76 V C 0.634 176.728 176.094 -0.001 0.000 1.094 76 V CA -0.190 62.113 62.300 0.004 0.000 1.000 76 V CB 1.050 32.905 31.823 0.053 0.000 1.060 76 V HN 1.421 nan 8.190 nan 0.000 0.443 77 G N 0.663 109.461 108.800 -0.004 0.000 2.580 77 G HA2 0.593 4.553 3.960 0.000 0.000 0.278 77 G HA3 0.593 4.553 3.960 0.000 0.000 0.278 77 G C -2.796 172.108 174.900 0.006 0.000 1.212 77 G CA -1.607 43.489 45.100 -0.007 0.000 0.939 77 G HN 0.735 nan 8.290 nan 0.000 0.513 78 P HA 0.209 nan 4.420 nan 0.000 0.263 78 P C 0.875 178.181 177.300 0.011 0.000 1.195 78 P CA 1.491 64.594 63.100 0.004 0.000 0.762 78 P CB 0.917 32.616 31.700 -0.001 0.000 0.799 79 G N 1.574 110.382 108.800 0.015 0.000 2.195 79 G HA2 -0.228 3.732 3.960 0.000 0.000 0.246 79 G HA3 -0.228 3.732 3.960 0.000 0.000 0.246 79 G C 0.182 175.100 174.900 0.030 0.000 0.984 79 G CA -0.158 44.953 45.100 0.018 0.000 0.633 79 G HN 0.527 nan 8.290 nan 0.000 0.525 80 V N 1.757 121.697 119.914 0.044 0.000 2.637 80 V HA 0.513 4.634 4.120 0.000 0.000 0.296 80 V C 1.544 177.677 176.094 0.065 0.000 1.046 80 V CA 1.460 63.805 62.300 0.076 0.000 1.066 80 V CB 1.377 33.267 31.823 0.112 0.000 0.968 80 V HN 0.871 nan 8.190 nan 0.000 0.483 81 T N -1.110 113.475 114.554 0.052 0.000 3.009 81 T HA 0.076 4.426 4.350 0.000 0.000 0.267 81 T C 0.917 175.589 174.700 -0.046 0.000 0.942 81 T CA -0.183 61.924 62.100 0.011 0.000 0.883 81 T CB -0.022 68.843 68.868 -0.004 0.000 1.192 81 T HN 0.454 nan 8.240 nan 0.000 0.524 82 N N 0.730 119.365 118.700 -0.107 0.000 2.398 82 N HA 0.288 5.028 4.740 0.000 0.000 0.188 82 N C -1.046 174.047 175.510 -0.696 0.000 1.122 82 N CA 0.333 53.151 53.050 -0.385 0.000 0.866 82 N CB 0.126 38.311 38.487 -0.503 0.000 0.970 82 N HN 0.435 nan 8.380 nan 0.000 0.462 83 F N 0.227 120.177 119.950 0.000 0.000 2.601 83 F HA 0.391 4.918 4.527 0.000 0.000 0.309 83 F C -0.145 175.653 175.800 -0.003 0.000 1.089 83 F CA -1.123 56.876 58.000 -0.002 0.000 0.940 83 F CB 1.792 40.788 39.000 -0.007 0.000 1.273 83 F HN -0.225 nan 8.300 nan 0.000 0.450 84 K N 0.492 121.005 120.400 0.189 0.000 2.536 84 K HA 0.671 4.991 4.320 0.000 0.000 0.269 84 K C -3.413 173.238 176.600 0.086 0.000 0.965 84 K CA -2.356 53.993 56.287 0.103 0.000 0.860 84 K CB 2.053 34.588 32.500 0.058 0.000 1.423 84 K HN 0.091 nan 8.250 nan 0.000 0.438 85 P HA -0.016 nan 4.420 nan 0.000 0.262 85 P C 0.559 177.884 177.300 0.041 0.000 1.182 85 P CA 1.663 64.789 63.100 0.043 0.000 0.761 85 P CB 0.561 32.279 31.700 0.030 0.000 0.795 86 G N 2.194 111.017 108.800 0.038 0.000 2.284 86 G HA2 -0.179 3.782 3.960 0.000 0.000 0.216 86 G HA3 -0.179 3.782 3.960 0.000 0.000 0.216 86 G C -0.031 174.892 174.900 0.039 0.000 1.009 86 G CA -0.380 44.739 45.100 0.032 0.000 0.625 86 G HN 0.500 nan 8.290 nan 0.000 0.501 87 D N 1.766 122.202 120.400 0.061 0.000 2.423 87 D HA 0.404 5.045 4.640 0.000 0.000 0.238 87 D C 0.728 177.069 176.300 0.068 0.000 1.142 87 D CA 0.448 54.494 54.000 0.077 0.000 0.884 87 D CB 0.686 41.568 40.800 0.136 0.000 1.199 87 D HN 0.395 nan 8.370 nan 0.000 0.438 88 K N 0.471 120.908 120.400 0.063 0.000 2.174 88 K HA 0.501 4.821 4.320 0.000 0.000 0.275 88 K C -0.216 176.427 176.600 0.071 0.000 1.015 88 K CA -0.741 55.576 56.287 0.050 0.000 0.933 88 K CB 1.436 33.961 32.500 0.043 0.000 1.025 88 K HN 0.296 nan 8.250 nan 0.000 0.463 89 V N -0.438 119.501 119.914 0.042 0.000 3.188 89 V HA 0.639 4.759 4.120 0.000 0.000 0.305 89 V C -1.014 175.081 176.094 0.002 0.000 1.232 89 V CA -1.070 61.252 62.300 0.036 0.000 1.043 89 V CB 1.844 33.654 31.823 -0.022 0.000 1.068 89 V HN 0.670 nan 8.190 nan 0.000 0.439 90 I N 3.399 123.966 120.570 -0.005 0.000 2.500 90 I HA 0.537 4.707 4.170 0.000 0.000 0.286 90 I C -2.653 173.348 176.117 -0.193 0.000 1.063 90 I CA -1.666 59.628 61.300 -0.010 0.000 1.062 90 I CB 2.996 41.063 38.000 0.112 0.000 1.223 90 I HN 0.593 nan 8.210 nan 0.000 0.435 91 P HA 0.615 nan 4.420 nan 0.000 0.284 91 P C -1.366 175.646 177.300 -0.480 0.000 1.287 91 P CA -0.299 62.449 63.100 -0.587 0.000 0.824 91 P CB 1.504 33.020 31.700 -0.307 0.000 1.180 92 F N -3.706 116.194 119.950 -0.085 0.000 2.770 92 F HA 0.368 4.895 4.527 0.000 0.000 0.313 92 F C 0.612 176.279 175.800 -0.222 0.000 1.154 92 F CA -1.224 56.652 58.000 -0.207 0.000 0.923 92 F CB -0.610 38.098 39.000 -0.487 0.000 1.301 92 F HN 0.259 nan 8.300 nan 0.000 0.449 93 F N 0.385 120.328 119.950 -0.010 0.000 2.558 93 F HA 0.622 5.149 4.527 0.000 0.000 0.298 93 F C 0.671 176.415 175.800 -0.093 0.000 1.119 93 F CA 0.000 57.949 58.000 -0.086 0.000 1.451 93 F CB -0.753 38.153 39.000 -0.157 0.000 1.091 93 F HN 0.551 nan 8.300 nan 0.000 0.563 94 A N 3.975 126.373 122.820 -0.702 0.000 2.366 94 A HA 0.498 4.818 4.320 0.000 0.000 0.322 94 A C -2.409 175.084 177.584 -0.151 0.000 1.397 94 A CA -1.722 50.068 52.037 -0.412 0.000 0.984 94 A CB -0.549 17.930 19.000 -0.868 0.000 1.149 94 A HN 0.139 nan 8.150 nan 0.000 0.540 95 P HA 0.192 nan 4.420 nan 0.000 0.276 95 P C -0.766 176.589 177.300 0.092 0.000 1.261 95 P CA -0.215 62.961 63.100 0.127 0.000 0.800 95 P CB 0.948 32.719 31.700 0.118 0.000 1.066 96 Q N 0.220 120.091 119.800 0.117 0.000 3.712 96 Q HA 0.162 4.502 4.340 0.000 0.000 0.242 96 Q C 0.935 176.995 176.000 0.099 0.000 0.837 96 Q CA -0.281 55.577 55.803 0.092 0.000 0.826 96 Q CB -0.145 28.641 28.738 0.081 0.000 1.529 96 Q HN 0.630 nan 8.270 nan 0.000 0.405 97 C N 0.821 120.171 119.300 0.083 0.000 2.410 97 C HA 0.035 4.496 4.460 0.000 0.000 0.281 97 C C 1.033 176.061 174.990 0.063 0.000 1.318 97 C CA 0.568 59.628 59.018 0.071 0.000 1.776 97 C CB -0.603 27.170 27.740 0.055 0.000 1.942 97 C HN 0.896 nan 8.230 nan 0.000 0.508 98 K N 0.398 120.833 120.400 0.058 0.000 3.129 98 K HA -0.224 4.097 4.320 0.000 0.000 0.273 98 K C 0.534 177.157 176.600 0.039 0.000 1.123 98 K CA 1.304 57.621 56.287 0.049 0.000 0.800 98 K CB -1.356 31.176 32.500 0.054 0.000 1.238 98 K HN 0.949 nan 8.250 nan 0.000 0.492 99 R N -1.222 119.300 120.500 0.037 0.000 2.548 99 R HA 0.204 4.544 4.340 0.000 0.000 0.449 99 R C -0.097 176.220 176.300 0.027 0.000 0.928 99 R CA -0.017 56.101 56.100 0.029 0.000 1.107 99 R CB -0.243 30.074 30.300 0.028 0.000 1.557 99 R HN 0.250 nan 8.270 nan 0.000 0.584 100 C N -1.270 118.048 119.300 0.029 0.000 3.213 100 C HA 0.568 5.028 4.460 0.000 0.000 0.319 100 C C 1.284 176.288 174.990 0.023 0.000 1.386 100 C CA -0.880 58.155 59.018 0.027 0.000 1.494 100 C CB 2.605 30.366 27.740 0.034 0.000 1.905 100 C HN 0.278 nan 8.230 nan 0.000 0.456 101 K N 0.160 120.571 120.400 0.019 0.000 2.103 101 K HA 0.041 4.361 4.320 0.000 0.000 0.204 101 K C 1.693 178.299 176.600 0.010 0.000 1.052 101 K CA 1.678 57.972 56.287 0.012 0.000 0.945 101 K CB -0.476 32.028 32.500 0.007 0.000 0.722 101 K HN 0.852 nan 8.250 nan 0.000 0.443 102 L N 0.499 121.729 121.223 0.011 0.000 2.083 102 L HA -0.233 4.108 4.340 0.000 0.000 0.209 102 L C 2.741 179.621 176.870 0.016 0.000 1.083 102 L CA 1.074 55.917 54.840 0.006 0.000 0.752 102 L CB -0.528 41.533 42.059 0.004 0.000 0.899 102 L HN 0.191 nan 8.230 nan 0.000 0.433 103 C N -0.131 119.186 119.300 0.027 0.000 2.422 103 C HA -0.138 4.322 4.460 0.000 0.000 0.279 103 C C 2.676 177.684 174.990 0.029 0.000 1.305 103 C CA 0.468 59.507 59.018 0.035 0.000 1.757 103 C CB -0.839 26.926 27.740 0.042 0.000 1.962 103 C HN 0.447 nan 8.230 nan 0.000 0.499 104 L N 0.415 121.651 121.223 0.022 0.000 2.291 104 L HA -0.007 4.333 4.340 0.000 0.000 0.214 104 L C 1.430 178.308 176.870 0.013 0.000 1.120 104 L CA 0.453 55.304 54.840 0.018 0.000 0.799 104 L CB -0.333 41.734 42.059 0.014 0.000 0.925 104 L HN 0.245 nan 8.230 nan 0.000 0.446 105 S N 0.714 116.419 115.700 0.009 0.000 2.513 105 S HA 0.222 4.692 4.470 0.000 0.000 0.276 105 S C -1.531 173.072 174.600 0.005 0.000 1.254 105 S CA -1.383 56.819 58.200 0.003 0.000 1.053 105 S CB 0.944 64.140 63.200 -0.006 0.000 0.958 105 S HN -0.006 nan 8.310 nan 0.000 0.491 106 P HA 0.161 nan 4.420 nan 0.000 0.257 106 P C 0.582 177.878 177.300 -0.007 0.000 1.325 106 P CA 0.165 63.266 63.100 0.003 0.000 0.850 106 P CB 0.053 31.755 31.700 0.003 0.000 1.324 107 L N -1.685 119.531 121.223 -0.012 0.000 2.585 107 L HA 0.236 4.576 4.340 0.000 0.000 0.226 107 L C 1.092 177.947 176.870 -0.025 0.000 1.113 107 L CA 0.483 55.310 54.840 -0.021 0.000 0.876 107 L CB 0.223 42.267 42.059 -0.025 0.000 1.072 107 L HN 0.036 nan 8.230 nan 0.000 0.468 108 T N -0.994 113.550 114.554 -0.016 0.000 2.802 108 T HA 0.191 4.542 4.350 0.000 0.000 0.311 108 T C -0.552 174.156 174.700 0.015 0.000 1.405 108 T CA -0.634 61.458 62.100 -0.014 0.000 1.016 108 T CB 1.385 70.231 68.868 -0.036 0.000 1.352 108 T HN 0.191 nan 8.240 nan 0.000 0.498 109 N N 2.561 121.287 118.700 0.043 0.000 2.204 109 N HA 0.185 4.925 4.740 0.000 0.000 0.219 109 N C 0.173 175.754 175.510 0.117 0.000 1.151 109 N CA -0.302 52.805 53.050 0.094 0.000 0.867 109 N CB -0.039 38.534 38.487 0.143 0.000 1.043 109 N HN 0.485 nan 8.380 nan 0.000 0.516 110 L N 0.338 121.586 121.223 0.042 0.000 2.479 110 L HA 0.363 4.703 4.340 0.000 0.000 0.248 110 L C 0.228 177.122 176.870 0.040 0.000 1.205 110 L CA -0.653 54.188 54.840 0.001 0.000 0.817 110 L CB 0.958 42.948 42.059 -0.115 0.000 1.162 110 L HN 0.153 nan 8.230 nan 0.000 0.486 111 C N -0.465 118.871 119.300 0.060 0.000 2.888 111 C HA 0.532 4.992 4.460 0.000 0.000 0.308 111 C C 1.408 176.451 174.990 0.088 0.000 1.213 111 C CA -0.302 58.758 59.018 0.071 0.000 1.461 111 C CB 1.078 28.870 27.740 0.085 0.000 1.934 111 C HN 0.989 nan 8.230 nan 0.000 0.474 112 G N 2.339 111.182 108.800 0.072 0.000 2.527 112 G HA2 -0.178 3.782 3.960 0.000 0.000 0.219 112 G HA3 -0.178 3.782 3.960 0.000 0.000 0.219 112 G C 1.389 176.335 174.900 0.077 0.000 1.117 112 G CA 1.013 46.162 45.100 0.081 0.000 0.759 112 G HN 0.896 nan 8.290 nan 0.000 0.556 113 K N -0.402 120.038 120.400 0.066 0.000 2.209 113 K HA 0.076 4.397 4.320 0.000 0.000 0.204 113 K C 0.801 177.419 176.600 0.030 0.000 1.048 113 K CA 0.004 56.318 56.287 0.045 0.000 0.940 113 K CB -0.192 32.337 32.500 0.048 0.000 0.729 113 K HN 0.262 nan 8.250 nan 0.000 0.451 114 L N 0.841 122.099 121.223 0.060 0.000 2.417 114 L HA 0.127 4.467 4.340 0.000 0.000 0.268 114 L C 1.258 178.035 176.870 -0.156 0.000 1.158 114 L CA -0.040 54.796 54.840 -0.006 0.000 0.819 114 L CB 0.948 43.075 42.059 0.114 0.000 1.112 114 L HN 0.142 nan 8.230 nan 0.000 0.458 115 R N 0.139 120.392 120.500 -0.412 0.000 2.562 115 R HA 0.114 4.454 4.340 0.000 0.000 0.191 115 R C 0.283 176.042 176.300 -0.902 0.000 0.835 115 R CA -0.344 55.439 56.100 -0.528 0.000 1.036 115 R CB 0.271 30.430 30.300 -0.236 0.000 1.437 115 R HN 0.499 nan 8.270 nan 0.000 0.654 116 N N 0.876 119.164 118.700 -0.688 0.000 2.414 116 N HA 0.080 4.820 4.740 0.000 0.000 0.256 116 N C -0.729 174.449 175.510 -0.553 0.000 1.029 116 N CA 0.061 52.816 53.050 -0.491 0.000 0.948 116 N CB 0.706 39.079 38.487 -0.190 0.000 1.102 116 N HN -0.011 nan 8.380 nan 0.000 0.496 117 F N 2.257 122.205 119.950 -0.002 0.000 2.639 117 F HA 0.363 4.890 4.527 0.000 0.000 0.302 117 F C 1.511 177.273 175.800 -0.062 0.000 1.097 117 F CA -0.268 57.707 58.000 -0.041 0.000 1.294 117 F CB 0.541 39.507 39.000 -0.057 0.000 1.027 117 F HN 0.324 nan 8.300 nan 0.000 0.550 118 K N -0.756 119.675 120.400 0.052 0.000 2.399 118 K HA 0.214 4.534 4.320 0.000 0.000 0.196 118 K C -0.648 175.704 176.600 -0.413 0.000 1.117 118 K CA 0.556 56.753 56.287 -0.150 0.000 0.965 118 K CB 0.585 33.027 32.500 -0.096 0.000 0.983 118 K HN 0.189 nan 8.250 nan 0.000 0.531 119 Y N 1.464 121.753 120.300 -0.019 0.000 2.544 119 Y HA 0.217 4.767 4.550 0.000 0.000 0.347 119 Y C -1.959 173.900 175.900 -0.068 0.000 1.089 119 Y CA -1.850 56.229 58.100 -0.035 0.000 1.230 119 Y CB 1.361 39.797 38.460 -0.040 0.000 1.101 119 Y HN -0.078 nan 8.280 nan 0.000 0.641 120 P HA -0.140 nan 4.420 nan 0.000 0.228 120 P C 1.503 178.751 177.300 -0.087 0.000 1.151 120 P CA 1.241 64.334 63.100 -0.012 0.000 0.770 120 P CB 0.425 32.156 31.700 0.051 0.000 0.786 121 T N 0.025 114.536 114.554 -0.072 0.000 3.113 121 T HA 0.010 4.360 4.350 0.000 0.000 0.263 121 T C 1.444 176.065 174.700 -0.132 0.000 1.143 121 T CA 0.439 62.448 62.100 -0.153 0.000 1.090 121 T CB -0.714 68.135 68.868 -0.031 0.000 0.922 121 T HN 0.239 nan 8.240 nan 0.000 0.521 122 I N -2.312 118.204 120.570 -0.090 0.000 4.009 122 I HA 0.481 4.651 4.170 0.000 0.000 0.331 122 I C -0.035 176.003 176.117 -0.132 0.000 1.462 122 I CA -0.663 60.567 61.300 -0.117 0.000 1.117 122 I CB 0.211 38.133 38.000 -0.129 0.000 1.091 122 I HN -0.120 nan 8.210 nan 0.000 0.410 123 D N 1.816 122.139 120.400 -0.129 0.000 2.340 123 D HA 0.218 4.858 4.640 0.000 0.000 0.251 123 D C 0.168 176.405 176.300 -0.106 0.000 1.080 123 D CA 0.314 54.243 54.000 -0.118 0.000 0.971 123 D CB 0.904 41.631 40.800 -0.122 0.000 1.137 123 D HN 0.292 nan 8.370 nan 0.000 0.475 124 Q N -0.339 119.416 119.800 -0.075 0.000 2.468 124 Q HA -0.207 4.133 4.340 0.000 0.000 0.289 124 Q C 0.364 176.349 176.000 -0.025 0.000 1.299 124 Q CA 0.692 56.464 55.803 -0.052 0.000 0.838 124 Q CB -1.005 27.707 28.738 -0.043 0.000 1.195 124 Q HN 0.598 nan 8.270 nan 0.000 0.456 125 E N 0.189 120.386 120.200 -0.005 0.000 2.489 125 E HA 0.065 4.415 4.350 0.000 0.000 0.193 125 E C 0.306 177.026 176.600 0.200 0.000 1.057 125 E CA 0.456 56.908 56.400 0.088 0.000 0.866 125 E CB 0.368 30.047 29.700 -0.035 0.000 0.916 125 E HN 0.566 nan 8.360 nan 0.000 0.500 126 L N 0.038 121.290 121.223 0.049 0.000 2.502 126 L HA 0.383 4.723 4.340 0.000 0.000 0.253 126 L C 0.182 176.941 176.870 -0.185 0.000 1.070 126 L CA -1.297 53.520 54.840 -0.038 0.000 0.871 126 L CB 1.614 43.701 42.059 0.047 0.000 1.487 126 L HN -0.129 nan 8.230 nan 0.000 0.408 127 M N 0.013 119.464 119.600 -0.249 0.000 1.921 127 M HA 0.179 4.660 4.480 0.000 0.000 0.243 127 M C 1.312 177.543 176.300 -0.115 0.000 1.280 127 M CA 0.056 55.225 55.300 -0.220 0.000 0.988 127 M CB 0.195 32.656 32.600 -0.231 0.000 1.336 127 M HN 0.559 nan 8.290 nan 0.000 0.496 128 E N 1.229 121.374 120.200 -0.092 0.000 2.097 128 E HA -0.213 4.137 4.350 0.000 0.000 0.196 128 E C 0.908 177.482 176.600 -0.044 0.000 1.000 128 E CA 1.818 58.184 56.400 -0.056 0.000 0.804 128 E CB -0.321 29.352 29.700 -0.045 0.000 0.740 128 E HN 0.652 nan 8.360 nan 0.000 0.454 129 D N -0.523 119.848 120.400 -0.048 0.000 2.324 129 D HA -0.035 4.605 4.640 0.000 0.000 0.235 129 D C 0.355 176.636 176.300 -0.031 0.000 1.095 129 D CA -0.090 53.889 54.000 -0.035 0.000 0.871 129 D CB -0.013 40.766 40.800 -0.034 0.000 0.906 129 D HN -0.138 nan 8.370 nan 0.000 0.522 130 R N -0.762 119.717 120.500 -0.036 0.000 3.776 130 R HA -0.146 4.194 4.340 0.000 0.000 0.312 130 R C -0.597 175.693 176.300 -0.017 0.000 1.181 130 R CA 1.170 57.258 56.100 -0.020 0.000 0.836 130 R CB -2.822 27.474 30.300 -0.006 0.000 1.324 130 R HN 0.575 nan 8.270 nan 0.000 0.501 131 T N -5.047 109.484 114.554 -0.037 0.000 2.907 131 T HA 0.755 5.105 4.350 0.000 0.000 0.290 131 T C -0.041 174.635 174.700 -0.039 0.000 1.066 131 T CA -0.107 61.975 62.100 -0.030 0.000 1.012 131 T CB 2.221 71.070 68.868 -0.031 0.000 1.184 131 T HN 0.137 nan 8.240 nan 0.000 0.522 132 S N -0.896 114.805 115.700 0.000 0.000 2.638 132 S HA 0.496 4.966 4.470 0.000 0.000 0.298 132 S C 0.558 175.174 174.600 0.027 0.000 1.111 132 S CA -0.946 57.302 58.200 0.081 0.000 1.027 132 S CB 0.946 64.225 63.200 0.132 0.000 1.064 132 S HN 0.671 nan 8.310 nan 0.000 0.525 133 R N 1.156 121.664 120.500 0.012 0.000 2.397 133 R HA 0.228 4.568 4.340 0.000 0.000 0.241 133 R C -0.940 175.196 176.300 -0.273 0.000 0.914 133 R CA 0.172 56.151 56.100 -0.201 0.000 1.071 133 R CB -0.133 29.979 30.300 -0.313 0.000 1.116 133 R HN 0.482 nan 8.270 nan 0.000 0.524 134 F N 0.297 120.257 119.950 0.016 0.000 2.450 134 F HA 0.448 4.975 4.527 0.000 0.000 0.332 134 F C 0.503 176.288 175.800 -0.024 0.000 1.093 134 F CA -0.602 57.371 58.000 -0.043 0.000 1.003 134 F CB 1.927 40.847 39.000 -0.133 0.000 1.151 134 F HN -0.345 nan 8.300 nan 0.000 0.474 135 T N 1.489 116.165 114.554 0.204 0.000 2.952 135 T HA 0.484 4.834 4.350 0.000 0.000 0.305 135 T C -1.744 173.025 174.700 0.115 0.000 1.064 135 T CA -0.637 61.536 62.100 0.122 0.000 1.008 135 T CB 1.643 70.563 68.868 0.088 0.000 1.078 135 T HN 0.790 nan 8.240 nan 0.000 0.459 136 C N 3.853 123.228 119.300 0.125 0.000 2.607 136 C HA 0.541 5.001 4.460 0.000 0.000 0.350 136 C C -0.372 174.738 174.990 0.200 0.000 1.101 136 C CA -0.697 58.420 59.018 0.166 0.000 1.282 136 C CB -0.386 27.472 27.740 0.196 0.000 1.825 136 C HN 1.072 nan 8.230 nan 0.000 0.460 137 K N 4.356 124.844 120.400 0.146 0.000 3.278 137 K HA -0.197 4.123 4.320 0.000 0.000 0.270 137 K C 1.078 177.733 176.600 0.092 0.000 0.955 137 K CA 1.079 57.430 56.287 0.106 0.000 0.723 137 K CB -1.496 31.062 32.500 0.097 0.000 1.382 137 K HN 1.900 nan 8.250 nan 0.000 0.461 138 G N -0.215 108.634 108.800 0.081 0.000 2.189 138 G HA2 -0.378 3.582 3.960 0.000 0.000 0.267 138 G HA3 -0.378 3.582 3.960 0.000 0.000 0.267 138 G C 0.002 174.947 174.900 0.076 0.000 0.975 138 G CA 0.847 45.986 45.100 0.064 0.000 0.644 138 G HN 0.447 nan 8.290 nan 0.000 0.537 139 R N 0.167 120.735 120.500 0.114 0.000 2.589 139 R HA 0.593 4.933 4.340 0.000 0.000 0.293 139 R C -0.027 176.326 176.300 0.088 0.000 0.963 139 R CA -0.148 56.024 56.100 0.119 0.000 0.905 139 R CB 1.688 32.115 30.300 0.212 0.000 1.144 139 R HN 0.175 nan 8.270 nan 0.000 0.459 140 S N 3.123 118.845 115.700 0.038 0.000 2.545 140 S HA 0.361 4.831 4.470 0.000 0.000 0.275 140 S C 0.010 174.580 174.600 -0.049 0.000 1.299 140 S CA -0.608 57.591 58.200 -0.002 0.000 1.048 140 S CB 0.336 63.509 63.200 -0.044 0.000 0.938 140 S HN 0.337 nan 8.310 nan 0.000 0.496 141 I N 4.357 124.916 120.570 -0.017 0.000 2.530 141 I HA 0.329 4.499 4.170 0.000 0.000 0.297 141 I C -0.422 175.714 176.117 0.033 0.000 1.011 141 I CA -0.785 60.486 61.300 -0.047 0.000 1.107 141 I CB 0.935 38.890 38.000 -0.075 0.000 1.285 141 I HN 0.606 nan 8.210 nan 0.000 0.436 142 Y N 4.110 124.456 120.300 0.077 0.000 2.357 142 Y HA 0.159 4.709 4.550 0.000 0.000 0.340 142 Y C 1.212 177.222 175.900 0.182 0.000 1.260 142 Y CA 0.465 58.649 58.100 0.140 0.000 1.425 142 Y CB 0.348 38.842 38.460 0.057 0.000 1.326 142 Y HN 0.403 nan 8.280 nan 0.000 0.580 143 H N 0.914 120.212 119.070 0.380 0.000 2.517 143 H HA 0.264 4.820 4.556 0.000 0.000 0.346 143 H C -1.331 174.167 175.328 0.284 0.000 1.222 143 H CA -0.586 55.666 56.048 0.339 0.000 1.314 143 H CB 1.451 31.358 29.762 0.242 0.000 1.609 143 H HN 0.465 nan 8.280 nan 0.000 0.571 144 F N 1.475 121.525 119.950 0.167 0.000 2.496 144 F HA 0.191 4.718 4.527 0.000 0.000 0.341 144 F C 0.185 175.996 175.800 0.017 0.000 1.134 144 F CA -0.807 57.206 58.000 0.023 0.000 0.968 144 F CB 0.446 39.415 39.000 -0.052 0.000 1.205 144 F HN 0.639 nan 8.300 nan 0.000 0.436 145 M N 5.095 124.424 119.600 -0.453 0.000 2.333 145 M HA -0.260 4.220 4.480 0.000 0.000 0.199 145 M C 1.168 177.408 176.300 -0.099 0.000 0.376 145 M CA 1.323 56.384 55.300 -0.399 0.000 0.440 145 M CB -1.859 30.290 32.600 -0.751 0.000 1.506 145 M HN 1.136 nan 8.290 nan 0.000 0.889 146 G N -2.000 106.795 108.800 -0.008 0.000 2.155 146 G HA2 -0.259 3.701 3.960 0.000 0.000 0.257 146 G HA3 -0.259 3.701 3.960 0.000 0.000 0.257 146 G C 0.309 175.249 174.900 0.067 0.000 0.983 146 G CA 0.485 45.604 45.100 0.031 0.000 0.676 146 G HN 0.542 nan 8.290 nan 0.000 0.528 147 V N -1.146 118.840 119.914 0.120 0.000 3.278 147 V HA 0.405 4.525 4.120 0.000 0.000 0.215 147 V C 1.675 177.881 176.094 0.187 0.000 1.287 147 V CA 1.131 63.506 62.300 0.125 0.000 1.302 147 V CB -0.059 31.837 31.823 0.122 0.000 1.228 147 V HN 1.019 nan 8.190 nan 0.000 0.523 148 S N 1.890 117.713 115.700 0.205 0.000 3.527 148 S HA -0.142 4.328 4.470 0.000 0.000 0.409 148 S C 1.167 175.810 174.600 0.072 0.000 0.900 148 S CA 0.659 58.947 58.200 0.147 0.000 1.320 148 S CB -0.955 62.390 63.200 0.241 0.000 0.915 148 S HN 0.951 nan 8.310 nan 0.000 0.575 149 S N -0.481 115.204 115.700 -0.025 0.000 2.558 149 S HA 0.179 4.650 4.470 0.000 0.000 0.217 149 S C 0.392 175.090 174.600 0.163 0.000 0.975 149 S CA -0.113 58.099 58.200 0.021 0.000 0.912 149 S CB -0.097 63.111 63.200 0.014 0.000 0.776 149 S HN 0.445 nan 8.310 nan 0.000 0.526 150 F N 3.323 123.342 119.950 0.114 0.000 2.666 150 F HA 0.646 5.173 4.527 0.000 0.000 0.362 150 F C 0.792 176.683 175.800 0.151 0.000 1.190 150 F CA -1.276 56.852 58.000 0.213 0.000 1.328 150 F CB -1.058 38.089 39.000 0.244 0.000 1.682 150 F HN 0.214 nan 8.300 nan 0.000 0.623 151 S N -0.232 115.545 115.700 0.129 0.000 2.543 151 S HA 0.233 4.703 4.470 0.000 0.000 0.274 151 S C 0.540 175.023 174.600 -0.194 0.000 1.149 151 S CA -0.564 57.639 58.200 0.005 0.000 0.866 151 S CB 1.268 64.466 63.200 -0.003 0.000 1.111 151 S HN 0.400 nan 8.310 nan 0.000 0.457 152 Q N 0.743 120.390 119.800 -0.255 0.000 2.170 152 Q HA -0.019 4.321 4.340 0.000 0.000 0.203 152 Q C -0.636 174.916 176.000 -0.745 0.000 0.976 152 Q CA 1.507 56.904 55.803 -0.677 0.000 0.858 152 Q CB 0.033 28.525 28.738 -0.410 0.000 0.907 152 Q HN 0.662 nan 8.270 nan 0.000 0.433 153 Y N -1.834 118.385 120.300 -0.134 0.000 2.524 153 Y HA 0.449 4.999 4.550 0.000 0.000 0.347 153 Y C -0.119 175.824 175.900 0.071 0.000 1.005 153 Y CA -0.779 57.286 58.100 -0.059 0.000 1.025 153 Y CB 2.434 40.872 38.460 -0.037 0.000 1.275 153 Y HN -0.320 nan 8.280 nan 0.000 0.460 154 T N 1.062 115.745 114.554 0.216 0.000 2.816 154 T HA 0.785 5.135 4.350 0.000 0.000 0.299 154 T C -2.036 172.722 174.700 0.096 0.000 1.230 154 T CA -0.549 61.698 62.100 0.244 0.000 1.007 154 T CB 1.292 70.306 68.868 0.243 0.000 1.289 154 T HN 0.368 nan 8.240 nan 0.000 0.508 155 V N 3.045 122.979 119.914 0.034 0.000 2.588 155 V HA 0.811 4.931 4.120 0.000 0.000 0.304 155 V C -0.149 175.931 176.094 -0.024 0.000 1.042 155 V CA -0.620 61.659 62.300 -0.035 0.000 0.877 155 V CB 1.374 33.139 31.823 -0.096 0.000 0.996 155 V HN 0.905 nan 8.190 nan 0.000 0.425 156 V N 1.360 121.227 119.914 -0.078 0.000 3.078 156 V HA 0.810 4.930 4.120 0.000 0.000 0.311 156 V C -0.068 175.949 176.094 -0.129 0.000 1.138 156 V CA -0.672 61.570 62.300 -0.097 0.000 1.007 156 V CB 2.097 33.848 31.823 -0.120 0.000 1.045 156 V HN 0.845 nan 8.190 nan 0.000 0.432 157 S N 0.767 116.399 115.700 -0.113 0.000 2.564 157 S HA 0.205 4.676 4.470 0.000 0.000 0.278 157 S C 0.910 175.455 174.600 -0.092 0.000 1.333 157 S CA 0.378 58.525 58.200 -0.089 0.000 1.048 157 S CB 0.667 63.830 63.200 -0.061 0.000 0.900 157 S HN 0.938 nan 8.310 nan 0.000 0.505 158 E N 2.781 122.947 120.200 -0.056 0.000 2.331 158 E HA -0.166 4.184 4.350 0.000 0.000 0.199 158 E C 1.766 178.395 176.600 0.047 0.000 1.008 158 E CA 1.094 57.489 56.400 -0.009 0.000 0.843 158 E CB -0.188 29.564 29.700 0.086 0.000 0.761 158 E HN 0.778 nan 8.360 nan 0.000 0.507 159 A N 0.647 123.492 122.820 0.040 0.000 2.238 159 A HA -0.022 4.299 4.320 0.000 0.000 0.208 159 A C 0.979 178.640 177.584 0.129 0.000 1.177 159 A CA 0.500 52.593 52.037 0.093 0.000 0.804 159 A CB 0.029 19.074 19.000 0.075 0.000 0.823 159 A HN 0.097 nan 8.150 nan 0.000 0.482 160 N N -0.537 118.159 118.700 -0.005 0.000 2.282 160 N HA 0.382 5.122 4.740 0.000 0.000 0.240 160 N C -0.804 174.233 175.510 -0.787 0.000 1.182 160 N CA -0.115 52.843 53.050 -0.153 0.000 0.874 160 N CB 0.949 39.360 38.487 -0.126 0.000 1.126 160 N HN 0.429 nan 8.380 nan 0.000 0.516 161 L N -3.492 117.359 121.223 -0.621 0.000 2.720 161 L HA 1.014 5.354 4.340 0.000 0.000 0.261 161 L C -1.492 175.329 176.870 -0.083 0.000 1.046 161 L CA -1.991 52.404 54.840 -0.741 0.000 0.886 161 L CB 0.839 42.591 42.059 -0.511 0.000 1.493 161 L HN -0.192 nan 8.230 nan 0.000 0.407 162 A N 0.390 123.250 122.820 0.067 0.000 2.549 162 A HA 0.828 5.148 4.320 0.000 0.000 0.297 162 A C -0.999 176.764 177.584 0.297 0.000 1.061 162 A CA -0.713 51.518 52.037 0.323 0.000 0.690 162 A CB 1.717 20.939 19.000 0.370 0.000 1.287 162 A HN 0.960 nan 8.150 nan 0.000 0.402 163 R N 0.889 121.592 120.500 0.339 0.000 2.441 163 R HA 0.568 4.908 4.340 0.000 0.000 0.284 163 R C -0.232 176.146 176.300 0.130 0.000 1.070 163 R CA 0.054 56.295 56.100 0.235 0.000 1.047 163 R CB 0.738 31.121 30.300 0.138 0.000 1.016 163 R HN 1.075 nan 8.270 nan 0.000 0.477 164 V N 0.018 119.994 119.914 0.103 0.000 3.155 164 V HA 0.332 4.452 4.120 0.000 0.000 0.313 164 V C -0.178 175.947 176.094 0.051 0.000 1.162 164 V CA -1.139 61.206 62.300 0.074 0.000 1.048 164 V CB 1.629 33.499 31.823 0.079 0.000 1.092 164 V HN 0.880 nan 8.190 nan 0.000 0.447 165 D N 1.248 121.671 120.400 0.038 0.000 2.658 165 D HA -0.120 4.520 4.640 0.000 0.000 0.230 165 D C 0.483 176.796 176.300 0.022 0.000 1.118 165 D CA 0.685 54.699 54.000 0.022 0.000 0.848 165 D CB 0.977 41.784 40.800 0.013 0.000 1.160 165 D HN 0.699 nan 8.370 nan 0.000 0.497 166 D N 3.242 123.651 120.400 0.015 0.000 2.228 166 D HA -0.168 4.472 4.640 0.000 0.000 0.203 166 D C 0.791 177.097 176.300 0.009 0.000 0.988 166 D CA 1.147 55.155 54.000 0.014 0.000 0.864 166 D CB 0.177 40.982 40.800 0.008 0.000 0.928 166 D HN 0.641 nan 8.370 nan 0.000 0.469 167 E N -0.110 120.092 120.200 0.002 0.000 2.437 167 E HA 0.332 4.682 4.350 0.000 0.000 0.195 167 E C 0.084 176.684 176.600 0.000 0.000 1.029 167 E CA -0.365 56.033 56.400 -0.004 0.000 0.948 167 E CB 0.753 30.442 29.700 -0.019 0.000 1.082 167 E HN 0.080 nan 8.360 nan 0.000 0.456 168 A N 1.992 124.823 122.820 0.018 0.000 2.425 168 A HA 0.088 4.408 4.320 0.000 0.000 0.249 168 A C 0.273 177.886 177.584 0.048 0.000 1.084 168 A CA -0.372 51.690 52.037 0.041 0.000 0.781 168 A CB 0.227 19.262 19.000 0.057 0.000 1.019 168 A HN 0.109 nan 8.150 nan 0.000 0.490 169 N N 2.449 121.196 118.700 0.078 0.000 2.482 169 N HA 0.177 4.918 4.740 0.000 0.000 0.242 169 N C 0.694 176.246 175.510 0.070 0.000 1.100 169 N CA -0.212 52.882 53.050 0.073 0.000 0.946 169 N CB 0.058 38.604 38.487 0.098 0.000 1.227 169 N HN 0.585 nan 8.380 nan 0.000 0.508 170 L N 2.017 123.269 121.223 0.048 0.000 2.349 170 L HA -0.100 4.240 4.340 0.000 0.000 0.220 170 L C 1.476 178.370 176.870 0.040 0.000 1.130 170 L CA 0.995 55.860 54.840 0.041 0.000 0.791 170 L CB -0.137 41.942 42.059 0.032 0.000 0.918 170 L HN 0.542 nan 8.230 nan 0.000 0.444 171 E N -0.380 119.845 120.200 0.042 0.000 2.511 171 E HA -0.055 4.295 4.350 0.000 0.000 0.196 171 E C 1.695 178.308 176.600 0.022 0.000 1.066 171 E CA 0.160 56.582 56.400 0.037 0.000 0.871 171 E CB 0.309 30.032 29.700 0.037 0.000 0.863 171 E HN 0.369 nan 8.360 nan 0.000 0.520 172 R N -0.542 119.966 120.500 0.012 0.000 2.444 172 R HA 0.085 4.425 4.340 0.000 0.000 0.201 172 R C 1.913 178.135 176.300 -0.130 0.000 0.861 172 R CA 0.196 56.265 56.100 -0.051 0.000 1.034 172 R CB -0.450 29.837 30.300 -0.022 0.000 1.347 172 R HN 0.015 nan 8.270 nan 0.000 0.659 173 V N 2.894 122.763 119.914 -0.075 0.000 3.305 173 V HA -0.146 3.974 4.120 0.000 0.000 0.269 173 V C 2.135 178.213 176.094 -0.026 0.000 1.157 173 V CA 1.412 63.660 62.300 -0.087 0.000 1.157 173 V CB -0.789 31.036 31.823 0.003 0.000 0.772 173 V HN 0.483 nan 8.190 nan 0.000 0.498 174 C N -0.976 118.322 119.300 -0.003 0.000 2.419 174 C HA -0.091 4.370 4.460 0.000 0.000 0.281 174 C C 2.320 177.338 174.990 0.046 0.000 1.336 174 C CA 0.428 59.467 59.018 0.035 0.000 1.770 174 C CB -1.775 25.991 27.740 0.044 0.000 1.929 174 C HN 0.524 nan 8.230 nan 0.000 0.509 175 L N 0.368 121.596 121.223 0.009 0.000 2.265 175 L HA -0.075 4.266 4.340 0.000 0.000 0.215 175 L C 2.458 179.395 176.870 0.111 0.000 1.117 175 L CA 1.010 55.875 54.840 0.041 0.000 0.782 175 L CB -0.577 41.468 42.059 -0.022 0.000 0.914 175 L HN 0.221 nan 8.230 nan 0.000 0.441 176 I N 0.497 121.120 120.570 0.089 0.000 2.756 176 I HA -0.112 4.058 4.170 0.000 0.000 0.262 176 I C 2.470 178.730 176.117 0.239 0.000 1.225 176 I CA 0.910 62.306 61.300 0.159 0.000 1.472 176 I CB -0.949 37.114 38.000 0.105 0.000 1.094 176 I HN 0.102 nan 8.210 nan 0.000 0.454 177 G N -1.446 107.492 108.800 0.230 0.000 2.498 177 G HA2 -0.180 3.780 3.960 0.000 0.000 0.219 177 G HA3 -0.180 3.780 3.960 0.000 0.000 0.219 177 G C 1.414 176.566 174.900 0.420 0.000 1.119 177 G CA 1.095 46.377 45.100 0.304 0.000 0.766 177 G HN 0.512 nan 8.290 nan 0.000 0.552 178 C N -2.901 116.618 119.300 0.364 0.000 3.331 178 C HA 0.406 4.867 4.460 0.000 0.000 0.296 178 C C 2.856 178.004 174.990 0.264 0.000 2.272 178 C CA 1.465 60.750 59.018 0.445 0.000 1.480 178 C CB -0.590 27.398 27.740 0.414 0.000 1.679 178 C HN 0.378 nan 8.230 nan 0.000 0.633 179 G N 0.693 109.612 108.800 0.197 0.000 2.514 179 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 179 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 179 G C 1.337 176.298 174.900 0.103 0.000 1.198 179 G CA 1.654 46.840 45.100 0.144 0.000 0.780 179 G HN 0.641 nan 8.290 nan 0.000 0.565 180 F N 2.073 122.010 119.950 -0.021 0.000 2.113 180 F HA -0.050 4.478 4.527 0.000 0.000 0.297 180 F C 2.941 178.696 175.800 -0.075 0.000 1.103 180 F CA 1.883 59.832 58.000 -0.085 0.000 1.248 180 F CB -0.355 38.543 39.000 -0.170 0.000 0.999 180 F HN 0.159 nan 8.300 nan 0.000 0.475 181 S N -0.195 115.402 115.700 -0.171 0.000 2.383 181 S HA -0.194 4.276 4.470 0.000 0.000 0.229 181 S C 2.172 176.621 174.600 -0.251 0.000 1.030 181 S CA 1.441 59.459 58.200 -0.302 0.000 1.002 181 S CB -0.592 62.309 63.200 -0.499 0.000 0.829 181 S HN 0.437 nan 8.310 nan 0.000 0.467 182 S N 1.023 116.570 115.700 -0.254 0.000 2.368 182 S HA -0.022 4.449 4.470 0.000 0.000 0.224 182 S C 2.169 176.691 174.600 -0.130 0.000 1.029 182 S CA 1.125 59.226 58.200 -0.164 0.000 0.988 182 S CB -0.707 62.492 63.200 -0.002 0.000 0.838 182 S HN 0.663 nan 8.310 nan 0.000 0.462 183 G N -0.325 108.394 108.800 -0.135 0.000 2.396 183 G HA2 -0.162 3.798 3.960 0.000 0.000 0.214 183 G HA3 -0.162 3.798 3.960 0.000 0.000 0.214 183 G C 1.267 176.069 174.900 -0.164 0.000 1.166 183 G CA 0.397 45.425 45.100 -0.119 0.000 0.793 183 G HN 0.491 nan 8.290 nan 0.000 0.533 184 Y N 2.022 122.035 120.300 -0.479 0.000 2.145 184 Y HA -0.038 4.512 4.550 0.000 0.000 0.286 184 Y C 2.741 178.489 175.900 -0.254 0.000 1.145 184 Y CA 1.618 59.421 58.100 -0.495 0.000 1.148 184 Y CB -0.546 37.294 38.460 -1.033 0.000 0.981 184 Y HN 0.117 nan 8.280 nan 0.000 0.507 185 G N -0.667 108.036 108.800 -0.162 0.000 2.421 185 G HA2 -0.151 3.809 3.960 0.000 0.000 0.217 185 G HA3 -0.151 3.809 3.960 0.000 0.000 0.217 185 G C 1.831 176.436 174.900 -0.491 0.000 1.143 185 G CA 0.736 45.512 45.100 -0.540 0.000 0.784 185 G HN 0.593 nan 8.290 nan 0.000 0.541 186 A N 1.239 123.876 122.820 -0.305 0.000 1.908 186 A HA 0.196 4.516 4.320 0.000 0.000 0.218 186 A C 2.779 180.226 177.584 -0.228 0.000 1.181 186 A CA 2.367 54.273 52.037 -0.219 0.000 0.627 186 A CB -0.713 18.214 19.000 -0.122 0.000 0.818 186 A HN 0.703 nan 8.150 nan 0.000 0.445 187 A N -0.333 122.339 122.820 -0.246 0.000 1.872 187 A HA 0.043 4.363 4.320 0.000 0.000 0.214 187 A C 2.141 179.530 177.584 -0.325 0.000 1.187 187 A CA 1.386 53.273 52.037 -0.250 0.000 0.614 187 A CB -0.523 18.349 19.000 -0.214 0.000 0.826 187 A HN 0.468 nan 8.150 nan 0.000 0.442 188 I N -0.042 120.286 120.570 -0.404 0.000 2.193 188 I HA -0.198 3.972 4.170 0.000 0.000 0.240 188 I C 2.065 177.944 176.117 -0.395 0.000 1.084 188 I CA 1.238 62.291 61.300 -0.412 0.000 1.365 188 I CB -0.309 37.392 38.000 -0.500 0.000 1.064 188 I HN 0.317 nan 8.210 nan 0.000 0.410 189 N N -0.299 118.106 118.700 -0.493 0.000 2.368 189 N HA -0.017 4.723 4.740 0.000 0.000 0.178 189 N C 1.829 177.164 175.510 -0.292 0.000 1.021 189 N CA 1.335 54.126 53.050 -0.433 0.000 0.875 189 N CB -0.298 37.815 38.487 -0.623 0.000 1.020 189 N HN 0.234 nan 8.380 nan 0.000 0.433 190 T N 1.251 115.642 114.554 -0.271 0.000 2.735 190 T HA 0.096 4.447 4.350 0.000 0.000 0.256 190 T C 2.029 176.658 174.700 -0.118 0.000 1.042 190 T CA 1.230 63.231 62.100 -0.165 0.000 1.147 190 T CB -0.299 68.492 68.868 -0.129 0.000 0.865 190 T HN 0.253 nan 8.240 nan 0.000 0.421 191 A N 0.867 123.607 122.820 -0.134 0.000 2.014 191 A HA 0.077 4.397 4.320 0.000 0.000 0.218 191 A C 0.931 178.408 177.584 -0.178 0.000 1.163 191 A CA 0.864 52.847 52.037 -0.090 0.000 0.652 191 A CB -0.413 18.524 19.000 -0.105 0.000 0.808 191 A HN 0.575 nan 8.150 nan 0.000 0.449 192 K N -0.768 119.477 120.400 -0.259 0.000 3.239 192 K HA -0.108 4.212 4.320 0.000 0.000 0.270 192 K C -0.561 175.748 176.600 -0.484 0.000 1.049 192 K CA 0.337 56.462 56.287 -0.271 0.000 0.769 192 K CB -2.125 30.297 32.500 -0.129 0.000 1.305 192 K HN 0.266 nan 8.250 nan 0.000 0.469 193 V N 1.415 120.936 119.914 -0.656 0.000 2.673 193 V HA 0.029 4.149 4.120 0.000 0.000 0.303 193 V C 1.246 177.102 176.094 -0.396 0.000 1.046 193 V CA 0.716 62.495 62.300 -0.870 0.000 1.126 193 V CB 1.129 32.630 31.823 -0.536 0.000 0.934 193 V HN 0.530 nan 8.190 nan 0.000 0.487 194 T N 3.381 117.806 114.554 -0.215 0.000 2.932 194 T HA 0.584 4.934 4.350 0.000 0.000 0.289 194 T C -2.893 171.812 174.700 0.008 0.000 1.039 194 T CA -2.538 59.539 62.100 -0.040 0.000 1.024 194 T CB 1.801 70.697 68.868 0.046 0.000 1.090 194 T HN 0.405 nan 8.240 nan 0.000 0.496 195 P HA 0.289 nan 4.420 nan 0.000 0.264 195 P C 1.129 178.447 177.300 0.031 0.000 1.193 195 P CA 1.218 64.325 63.100 0.013 0.000 0.763 195 P CB 0.141 31.844 31.700 0.004 0.000 0.810 196 G N 1.897 110.720 108.800 0.037 0.000 2.179 196 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 196 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 196 G C 0.497 175.439 174.900 0.071 0.000 0.977 196 G CA 0.366 45.492 45.100 0.044 0.000 0.641 196 G HN 0.774 nan 8.290 nan 0.000 0.533 197 S N -0.693 115.072 115.700 0.107 0.000 2.634 197 S HA 0.712 5.182 4.470 0.000 0.000 0.261 197 S C 0.107 174.795 174.600 0.147 0.000 1.271 197 S CA 0.625 58.927 58.200 0.169 0.000 0.985 197 S CB 1.798 65.204 63.200 0.344 0.000 0.968 197 S HN 0.603 nan 8.310 nan 0.000 0.568 198 T N 0.774 115.424 114.554 0.160 0.000 2.807 198 T HA 0.637 4.987 4.350 0.000 0.000 0.279 198 T C -0.612 174.180 174.700 0.153 0.000 0.993 198 T CA -0.488 61.683 62.100 0.117 0.000 0.970 198 T CB 0.430 69.344 68.868 0.076 0.000 0.950 198 T HN 0.837 nan 8.240 nan 0.000 0.441 199 C N 1.870 121.242 119.300 0.121 0.000 2.913 199 C HA 1.006 5.466 4.460 0.000 0.000 0.322 199 C C -0.114 174.914 174.990 0.064 0.000 1.292 199 C CA -0.972 58.125 59.018 0.133 0.000 1.649 199 C CB 1.227 29.043 27.740 0.126 0.000 2.139 199 C HN 1.017 nan 8.230 nan 0.000 0.475 200 A N 0.680 123.541 122.820 0.068 0.000 2.381 200 A HA 0.767 5.087 4.320 0.000 0.000 0.299 200 A C -1.408 176.180 177.584 0.007 0.000 1.049 200 A CA -0.259 51.765 52.037 -0.021 0.000 0.715 200 A CB 0.991 19.976 19.000 -0.024 0.000 1.222 200 A HN 0.763 nan 8.150 nan 0.000 0.428 201 V N 2.801 122.663 119.914 -0.087 0.000 2.378 201 V HA 0.467 4.587 4.120 0.000 0.000 0.288 201 V C -1.171 174.876 176.094 -0.079 0.000 1.016 201 V CA -0.274 62.033 62.300 0.010 0.000 0.840 201 V CB 0.892 32.731 31.823 0.027 0.000 0.994 201 V HN 0.700 nan 8.190 nan 0.000 0.431 202 F N 2.762 122.741 119.950 0.049 0.000 2.405 202 F HA 0.754 5.281 4.527 0.000 0.000 0.355 202 F C 0.868 176.697 175.800 0.048 0.000 1.121 202 F CA -0.220 57.811 58.000 0.052 0.000 1.112 202 F CB 1.591 40.616 39.000 0.042 0.000 1.126 202 F HN 0.756 nan 8.300 nan 0.000 0.481 203 G N 3.864 112.777 108.800 0.188 0.000 3.434 203 G HA2 -0.108 3.852 3.960 0.000 0.000 0.686 203 G HA3 -0.108 3.852 3.960 0.000 0.000 0.686 203 G C -0.907 174.048 174.900 0.091 0.000 1.099 203 G CA -1.112 44.064 45.100 0.127 0.000 0.931 203 G HN 0.706 nan 8.290 nan 0.000 0.520 204 L N 2.755 124.017 121.223 0.065 0.000 3.108 204 L HA 0.468 4.808 4.340 0.000 0.000 0.251 204 L C 1.525 178.423 176.870 0.047 0.000 1.315 204 L CA 0.050 54.925 54.840 0.058 0.000 1.048 204 L CB 0.144 42.238 42.059 0.059 0.000 1.432 204 L HN 0.745 nan 8.230 nan 0.000 0.543 205 G N -0.975 107.857 108.800 0.053 0.000 2.543 205 G HA2 0.075 4.036 3.960 0.000 0.000 0.267 205 G HA3 0.075 4.036 3.960 0.000 0.000 0.267 205 G C 1.021 175.958 174.900 0.062 0.000 1.406 205 G CA -0.012 45.120 45.100 0.053 0.000 1.048 205 G HN 0.223 nan 8.290 nan 0.000 0.548 206 C N -1.435 117.905 119.300 0.067 0.000 2.398 206 C HA -0.106 4.354 4.460 0.000 0.000 0.276 206 C C 3.036 178.073 174.990 0.078 0.000 1.222 206 C CA 1.473 60.538 59.018 0.077 0.000 1.746 206 C CB -1.013 26.778 27.740 0.084 0.000 2.039 206 C HN 0.315 nan 8.230 nan 0.000 0.470 207 V N 1.144 121.100 119.914 0.071 0.000 2.307 207 V HA -0.016 4.104 4.120 0.000 0.000 0.245 207 V C 2.830 178.950 176.094 0.043 0.000 1.045 207 V CA 2.339 64.671 62.300 0.053 0.000 1.024 207 V CB -1.557 30.302 31.823 0.060 0.000 0.651 207 V HN 0.697 nan 8.190 nan 0.000 0.449 208 G N -0.334 108.501 108.800 0.058 0.000 2.422 208 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 208 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 208 G C 1.599 176.533 174.900 0.057 0.000 1.146 208 G CA 0.763 45.899 45.100 0.060 0.000 0.769 208 G HN 0.450 nan 8.290 nan 0.000 0.547 209 L N 0.796 122.058 121.223 0.065 0.000 2.083 209 L HA -0.077 4.264 4.340 0.000 0.000 0.209 209 L C 3.106 180.025 176.870 0.081 0.000 1.083 209 L CA 1.182 56.066 54.840 0.074 0.000 0.752 209 L CB -0.319 41.787 42.059 0.078 0.000 0.899 209 L HN 0.169 nan 8.230 nan 0.000 0.433 210 S N -0.177 115.567 115.700 0.072 0.000 2.423 210 S HA -0.081 4.389 4.470 0.000 0.000 0.231 210 S C 2.120 176.720 174.600 0.001 0.000 1.014 210 S CA 0.985 59.209 58.200 0.040 0.000 0.965 210 S CB -0.120 63.043 63.200 -0.061 0.000 0.785 210 S HN 0.487 nan 8.310 nan 0.000 0.495 211 A N 1.342 124.162 122.820 0.000 0.000 1.968 211 A HA 0.096 4.417 4.320 0.000 0.000 0.217 211 A C 1.990 179.579 177.584 0.010 0.000 1.169 211 A CA 0.749 52.776 52.037 -0.016 0.000 0.638 211 A CB -0.502 18.495 19.000 -0.004 0.000 0.812 211 A HN 0.471 nan 8.150 nan 0.000 0.446 212 I N -0.287 120.306 120.570 0.039 0.000 2.252 212 I HA -0.230 3.940 4.170 0.000 0.000 0.245 212 I C 2.235 178.396 176.117 0.073 0.000 1.102 212 I CA 1.152 62.482 61.300 0.049 0.000 1.385 212 I CB -0.284 37.750 38.000 0.057 0.000 1.064 212 I HN 0.299 nan 8.210 nan 0.000 0.414 213 I N 0.709 121.345 120.570 0.110 0.000 2.208 213 I HA -0.235 3.936 4.170 0.000 0.000 0.245 213 I C 2.627 178.870 176.117 0.211 0.000 1.097 213 I CA 1.691 63.096 61.300 0.175 0.000 1.363 213 I CB -0.826 37.300 38.000 0.211 0.000 1.051 213 I HN 0.271 nan 8.210 nan 0.000 0.413 214 G N -0.220 108.673 108.800 0.155 0.000 2.402 214 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 214 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 214 G C 1.721 176.574 174.900 -0.079 0.000 1.162 214 G CA 0.765 45.838 45.100 -0.045 0.000 0.777 214 G HN 0.387 nan 8.290 nan 0.000 0.539 215 C N 0.266 119.541 119.300 -0.042 0.000 2.429 215 C HA 0.034 4.494 4.460 0.000 0.000 0.277 215 C C 2.798 177.784 174.990 -0.007 0.000 1.262 215 C CA 1.128 60.118 59.018 -0.045 0.000 1.733 215 C CB -0.292 27.439 27.740 -0.015 0.000 2.010 215 C HN 0.410 nan 8.230 nan 0.000 0.483 216 K N 1.187 121.609 120.400 0.036 0.000 2.026 216 K HA -0.065 4.256 4.320 0.000 0.000 0.208 216 K C 1.733 178.372 176.600 0.066 0.000 1.048 216 K CA 1.678 57.999 56.287 0.057 0.000 0.929 216 K CB -0.609 31.941 32.500 0.083 0.000 0.713 216 K HN 0.498 nan 8.250 nan 0.000 0.439 217 I N 1.044 121.672 120.570 0.096 0.000 2.454 217 I HA -0.222 3.948 4.170 0.000 0.000 0.254 217 I C 2.211 178.354 176.117 0.042 0.000 1.156 217 I CA 1.033 62.402 61.300 0.115 0.000 1.433 217 I CB -0.188 37.947 38.000 0.225 0.000 1.082 217 I HN 0.139 nan 8.210 nan 0.000 0.432 218 A N -0.036 122.773 122.820 -0.018 0.000 2.119 218 A HA 0.181 4.502 4.320 0.000 0.000 0.217 218 A C 1.891 179.457 177.584 -0.029 0.000 1.153 218 A CA 1.121 53.123 52.037 -0.057 0.000 0.692 218 A CB -0.444 18.477 19.000 -0.131 0.000 0.799 218 A HN 0.556 nan 8.150 nan 0.000 0.458 219 G N -2.471 106.327 108.800 -0.003 0.000 2.168 219 G HA2 0.191 4.151 3.960 0.000 0.000 0.197 219 G HA3 0.191 4.151 3.960 0.000 0.000 0.197 219 G C 0.401 175.311 174.900 0.017 0.000 0.997 219 G CA 0.105 45.211 45.100 0.010 0.000 0.658 219 G HN 1.519 nan 8.290 nan 0.000 0.513 220 A N 0.374 123.202 122.820 0.014 0.000 2.561 220 A HA 0.605 4.925 4.320 0.000 0.000 0.234 220 A C 1.513 179.120 177.584 0.038 0.000 1.055 220 A CA 1.440 53.498 52.037 0.035 0.000 0.756 220 A CB 0.372 19.393 19.000 0.035 0.000 0.986 220 A HN 0.957 nan 8.150 nan 0.000 0.505 221 S N 0.561 116.288 115.700 0.046 0.000 2.486 221 S HA 0.125 4.595 4.470 0.000 0.000 0.220 221 S C 0.923 175.543 174.600 0.033 0.000 1.011 221 S CA 0.533 58.755 58.200 0.037 0.000 0.921 221 S CB -0.016 63.206 63.200 0.037 0.000 0.785 221 S HN 0.725 nan 8.310 nan 0.000 0.517 222 R N 0.585 121.108 120.500 0.038 0.000 2.564 222 R HA 0.563 4.903 4.340 0.000 0.000 0.284 222 R C -2.073 174.244 176.300 0.028 0.000 1.031 222 R CA -0.396 55.720 56.100 0.027 0.000 0.904 222 R CB 1.030 31.345 30.300 0.025 0.000 1.199 222 R HN 0.117 nan 8.270 nan 0.000 0.443 223 I N 6.406 126.983 120.570 0.012 0.000 2.476 223 I HA 0.332 4.502 4.170 0.000 0.000 0.281 223 I C -0.459 175.644 176.117 -0.022 0.000 1.040 223 I CA -0.623 60.680 61.300 0.006 0.000 1.094 223 I CB 1.878 39.887 38.000 0.014 0.000 1.219 223 I HN 0.474 nan 8.210 nan 0.000 0.450 224 I N 5.475 126.020 120.570 -0.042 0.000 2.331 224 I HA 0.516 4.686 4.170 0.000 0.000 0.292 224 I C 0.507 176.554 176.117 -0.118 0.000 0.998 224 I CA -0.317 60.931 61.300 -0.087 0.000 1.267 224 I CB 1.514 39.452 38.000 -0.103 0.000 1.386 224 I HN 0.573 nan 8.210 nan 0.000 0.476 225 A N 7.852 130.608 122.820 -0.106 0.000 2.288 225 A HA 0.828 5.148 4.320 0.000 0.000 0.320 225 A C -0.688 176.867 177.584 -0.049 0.000 1.217 225 A CA -0.387 51.613 52.037 -0.062 0.000 0.840 225 A CB 0.419 19.437 19.000 0.029 0.000 1.179 225 A HN 0.613 nan 8.150 nan 0.000 0.504 226 I N 2.226 122.742 120.570 -0.089 0.000 2.465 226 I HA 0.519 4.689 4.170 0.000 0.000 0.291 226 I C -0.490 175.687 176.117 0.100 0.000 1.014 226 I CA -0.021 61.257 61.300 -0.036 0.000 1.093 226 I CB 2.102 39.893 38.000 -0.348 0.000 1.267 226 I HN 0.621 nan 8.210 nan 0.000 0.431 227 D N 4.353 124.859 120.400 0.178 0.000 2.717 227 D HA 0.348 4.989 4.640 0.000 0.000 0.223 227 D C 0.290 176.605 176.300 0.025 0.000 1.240 227 D CA -0.423 53.617 54.000 0.067 0.000 0.801 227 D CB 2.194 42.966 40.800 -0.047 0.000 1.556 227 D HN 0.520 nan 8.370 nan 0.000 0.462 228 I N -0.463 120.112 120.570 0.008 0.000 3.428 228 I HA 0.226 4.397 4.170 0.000 0.000 0.286 228 I C 0.513 176.591 176.117 -0.065 0.000 1.287 228 I CA 0.042 61.343 61.300 0.001 0.000 1.396 228 I CB -0.077 37.937 38.000 0.023 0.000 1.062 228 I HN -0.045 nan 8.210 nan 0.000 0.471 229 N N 2.179 120.790 118.700 -0.147 0.000 2.558 229 N HA 0.273 5.014 4.740 0.000 0.000 0.242 229 N C 1.045 176.308 175.510 -0.412 0.000 0.979 229 N CA -0.163 52.772 53.050 -0.191 0.000 0.931 229 N CB 1.675 40.083 38.487 -0.132 0.000 1.122 229 N HN 0.195 nan 8.380 nan 0.000 0.508 230 G N 2.126 110.694 108.800 -0.388 0.000 2.479 230 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 230 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 230 G C 0.890 175.527 174.900 -0.438 0.000 1.115 230 G CA 0.507 45.263 45.100 -0.573 0.000 0.757 230 G HN 0.683 nan 8.290 nan 0.000 0.560 231 E N 0.085 120.137 120.200 -0.247 0.000 2.478 231 E HA -0.021 4.329 4.350 0.000 0.000 0.198 231 E C 1.789 178.309 176.600 -0.133 0.000 1.046 231 E CA 0.237 56.560 56.400 -0.128 0.000 0.870 231 E CB 0.133 29.791 29.700 -0.070 0.000 0.818 231 E HN 0.241 nan 8.360 nan 0.000 0.527 232 K N -0.116 120.125 120.400 -0.265 0.000 2.400 232 K HA 0.015 4.335 4.320 0.000 0.000 0.194 232 K C 1.346 177.921 176.600 -0.041 0.000 1.033 232 K CA 0.332 56.521 56.287 -0.164 0.000 1.021 232 K CB 0.082 32.468 32.500 -0.191 0.000 0.808 232 K HN 0.108 nan 8.250 nan 0.000 0.505 233 F N 1.458 121.414 119.950 0.011 0.000 2.146 233 F HA -0.001 4.526 4.527 0.000 0.000 0.298 233 F C -0.564 175.241 175.800 0.009 0.000 1.096 233 F CA 0.068 58.072 58.000 0.007 0.000 1.275 233 F CB -1.945 37.057 39.000 0.004 0.000 1.008 233 F HN 0.025 nan 8.300 nan 0.000 0.480 234 P HA -0.213 nan 4.420 nan 0.000 0.216 234 P C 1.621 178.973 177.300 0.087 0.000 1.150 234 P CA 1.957 65.125 63.100 0.113 0.000 0.843 234 P CB -0.056 31.691 31.700 0.078 0.000 0.787 235 K N -0.752 119.696 120.400 0.080 0.000 2.155 235 K HA -0.028 4.292 4.320 0.000 0.000 0.203 235 K C 1.996 178.643 176.600 0.078 0.000 1.052 235 K CA 1.038 57.364 56.287 0.064 0.000 0.948 235 K CB -0.471 32.058 32.500 0.048 0.000 0.728 235 K HN -0.050 nan 8.250 nan 0.000 0.448 236 A N 1.599 124.483 122.820 0.107 0.000 1.877 236 A HA -0.206 4.114 4.320 0.000 0.000 0.216 236 A C 1.847 179.477 177.584 0.076 0.000 1.186 236 A CA 1.720 53.820 52.037 0.106 0.000 0.620 236 A CB -0.336 18.762 19.000 0.162 0.000 0.822 236 A HN 0.264 nan 8.150 nan 0.000 0.443 237 K N -0.317 120.125 120.400 0.071 0.000 2.097 237 K HA 0.010 4.330 4.320 0.000 0.000 0.205 237 K C 2.208 178.834 176.600 0.044 0.000 1.050 237 K CA 1.006 57.318 56.287 0.041 0.000 0.938 237 K CB -0.320 32.198 32.500 0.030 0.000 0.718 237 K HN 0.428 nan 8.250 nan 0.000 0.442 238 A N 1.023 123.874 122.820 0.051 0.000 2.019 238 A HA -0.102 4.219 4.320 0.000 0.000 0.219 238 A C 1.851 179.469 177.584 0.055 0.000 1.164 238 A CA 1.237 53.303 52.037 0.048 0.000 0.644 238 A CB -0.366 18.662 19.000 0.046 0.000 0.805 238 A HN 0.196 nan 8.150 nan 0.000 0.449 239 L N -2.284 118.976 121.223 0.063 0.000 2.640 239 L HA 0.309 4.650 4.340 0.000 0.000 0.230 239 L C 1.518 178.432 176.870 0.073 0.000 1.123 239 L CA 0.575 55.459 54.840 0.075 0.000 0.900 239 L CB 0.424 42.533 42.059 0.083 0.000 1.146 239 L HN 0.545 nan 8.230 nan 0.000 0.484 240 G N -0.645 108.189 108.800 0.057 0.000 2.425 240 G HA2 -0.124 3.837 3.960 0.000 0.000 0.177 240 G HA3 -0.124 3.837 3.960 0.000 0.000 0.177 240 G C 0.354 175.274 174.900 0.033 0.000 0.999 240 G CA -0.210 44.920 45.100 0.049 0.000 0.723 240 G HN 0.280 nan 8.290 nan 0.000 0.491 241 A N 1.038 123.874 122.820 0.027 0.000 2.477 241 A HA 0.586 4.906 4.320 0.000 0.000 0.246 241 A C 1.571 179.147 177.584 -0.012 0.000 1.078 241 A CA 1.647 53.687 52.037 0.005 0.000 0.770 241 A CB 0.326 19.327 19.000 0.002 0.000 1.011 241 A HN 1.294 nan 8.150 nan 0.000 0.494 242 T N -0.860 113.680 114.554 -0.023 0.000 3.015 242 T HA 0.260 4.611 4.350 0.000 0.000 0.250 242 T C -0.060 174.607 174.700 -0.056 0.000 1.057 242 T CA 0.893 62.976 62.100 -0.029 0.000 1.066 242 T CB -0.219 68.639 68.868 -0.015 0.000 0.959 242 T HN 0.629 nan 8.240 nan 0.000 0.488 243 D N -0.478 119.874 120.400 -0.080 0.000 2.756 243 D HA 0.646 5.287 4.640 0.000 0.000 0.226 243 D C -1.442 174.747 176.300 -0.184 0.000 1.186 243 D CA -0.491 53.438 54.000 -0.118 0.000 0.845 243 D CB 1.798 42.542 40.800 -0.093 0.000 1.610 243 D HN 0.223 nan 8.370 nan 0.000 0.465 244 C N 1.249 120.376 119.300 -0.289 0.000 2.626 244 C HA 0.758 5.219 4.460 0.000 0.000 0.310 244 C C -1.061 173.672 174.990 -0.429 0.000 1.191 244 C CA -0.697 58.024 59.018 -0.495 0.000 1.517 244 C CB 0.534 27.654 27.740 -1.034 0.000 2.102 244 C HN 0.468 nan 8.230 nan 0.000 0.479 245 L N 2.938 124.000 121.223 -0.268 0.000 2.431 245 L HA 0.542 4.882 4.340 0.000 0.000 0.266 245 L C -0.797 176.178 176.870 0.176 0.000 0.978 245 L CA -0.376 54.425 54.840 -0.065 0.000 0.822 245 L CB 1.753 43.782 42.059 -0.050 0.000 1.310 245 L HN 0.594 nan 8.230 nan 0.000 0.409 246 N N 2.852 121.675 118.700 0.206 0.000 2.518 246 N HA 0.351 5.091 4.740 0.000 0.000 0.254 246 N C -2.195 173.391 175.510 0.128 0.000 0.979 246 N CA -2.066 51.128 53.050 0.239 0.000 0.930 246 N CB 2.382 41.031 38.487 0.270 0.000 1.152 246 N HN 0.191 nan 8.380 nan 0.000 0.505 247 P HA -0.115 nan 4.420 nan 0.000 0.217 247 P C 0.736 178.077 177.300 0.068 0.000 1.151 247 P CA 1.352 64.505 63.100 0.089 0.000 0.849 247 P CB 0.324 32.085 31.700 0.101 0.000 0.787 248 R N -0.542 119.997 120.500 0.065 0.000 2.316 248 R HA -0.019 4.321 4.340 0.000 0.000 0.202 248 R C 1.107 177.435 176.300 0.047 0.000 1.029 248 R CA 0.761 56.890 56.100 0.049 0.000 1.018 248 R CB -0.229 30.094 30.300 0.040 0.000 0.888 248 R HN 0.383 nan 8.270 nan 0.000 0.471 249 E N 0.023 120.257 120.200 0.057 0.000 2.624 249 E HA 0.120 4.470 4.350 0.000 0.000 0.210 249 E C -0.972 175.652 176.600 0.041 0.000 0.997 249 E CA -0.147 56.282 56.400 0.050 0.000 0.999 249 E CB 0.746 30.484 29.700 0.063 0.000 1.040 249 E HN -0.046 nan 8.360 nan 0.000 0.469 250 L N 0.798 122.045 121.223 0.040 0.000 2.365 250 L HA 0.240 4.580 4.340 0.000 0.000 0.273 250 L C 0.744 177.632 176.870 0.028 0.000 1.000 250 L CA -0.324 54.535 54.840 0.032 0.000 0.819 250 L CB 1.623 43.703 42.059 0.036 0.000 1.284 250 L HN -0.160 nan 8.230 nan 0.000 0.418 251 D N 0.908 121.321 120.400 0.022 0.000 2.137 251 D HA -0.022 4.618 4.640 0.000 0.000 0.202 251 D C 0.350 176.662 176.300 0.019 0.000 0.970 251 D CA 1.134 55.145 54.000 0.019 0.000 0.837 251 D CB 0.380 41.189 40.800 0.014 0.000 0.981 251 D HN 0.426 nan 8.370 nan 0.000 0.475 252 K N 0.981 121.393 120.400 0.019 0.000 2.154 252 K HA 0.305 4.625 4.320 0.000 0.000 0.264 252 K C -2.450 174.166 176.600 0.027 0.000 1.008 252 K CA -1.530 54.768 56.287 0.019 0.000 0.937 252 K CB 0.500 33.009 32.500 0.015 0.000 1.002 252 K HN -0.154 nan 8.250 nan 0.000 0.469 253 P HA -0.111 nan 4.420 nan 0.000 0.266 253 P C 0.748 178.079 177.300 0.051 0.000 1.195 253 P CA -0.018 63.105 63.100 0.038 0.000 0.768 253 P CB 0.656 32.374 31.700 0.029 0.000 0.838 254 V N 3.187 123.146 119.914 0.075 0.000 2.453 254 V HA -0.285 3.836 4.120 0.000 0.000 0.252 254 V C 2.096 178.251 176.094 0.103 0.000 1.068 254 V CA 2.222 64.578 62.300 0.094 0.000 1.070 254 V CB -0.892 31.017 31.823 0.142 0.000 0.664 254 V HN 0.649 nan 8.190 nan 0.000 0.461 255 Q N -1.136 118.730 119.800 0.111 0.000 2.167 255 Q HA -0.222 4.119 4.340 0.000 0.000 0.202 255 Q C 1.628 177.660 176.000 0.054 0.000 0.970 255 Q CA 1.980 57.845 55.803 0.103 0.000 0.855 255 Q CB -0.738 28.047 28.738 0.077 0.000 0.911 255 Q HN 0.611 nan 8.270 nan 0.000 0.438 256 D N 0.960 121.383 120.400 0.038 0.000 2.183 256 D HA -0.030 4.610 4.640 0.000 0.000 0.203 256 D C 2.154 178.464 176.300 0.016 0.000 0.969 256 D CA 0.756 54.768 54.000 0.019 0.000 0.842 256 D CB 0.202 41.011 40.800 0.014 0.000 0.957 256 D HN 0.114 nan 8.370 nan 0.000 0.484 257 V N 1.310 121.236 119.914 0.021 0.000 2.358 257 V HA -0.178 3.942 4.120 0.000 0.000 0.246 257 V C 2.513 178.609 176.094 0.005 0.000 1.047 257 V CA 0.950 63.257 62.300 0.011 0.000 1.035 257 V CB -0.257 31.573 31.823 0.012 0.000 0.658 257 V HN 0.150 nan 8.190 nan 0.000 0.452 258 I N 0.010 120.588 120.570 0.013 0.000 2.226 258 I HA -0.231 3.939 4.170 0.000 0.000 0.245 258 I C 2.548 178.665 176.117 0.001 0.000 1.100 258 I CA 1.785 63.088 61.300 0.005 0.000 1.374 258 I CB -0.639 37.375 38.000 0.024 0.000 1.057 258 I HN 0.289 nan 8.210 nan 0.000 0.413 259 T N 0.153 114.710 114.554 0.004 0.000 2.788 259 T HA -0.188 4.162 4.350 0.000 0.000 0.268 259 T C 1.735 176.427 174.700 -0.013 0.000 1.044 259 T CA 1.431 63.525 62.100 -0.009 0.000 1.139 259 T CB -0.222 68.639 68.868 -0.011 0.000 0.867 259 T HN 0.428 nan 8.240 nan 0.000 0.454 260 E N 0.304 120.499 120.200 -0.009 0.000 2.158 260 E HA 0.008 4.358 4.350 0.000 0.000 0.191 260 E C 1.974 178.568 176.600 -0.011 0.000 0.982 260 E CA 0.451 56.845 56.400 -0.010 0.000 0.823 260 E CB -0.123 29.573 29.700 -0.007 0.000 0.766 260 E HN 0.227 nan 8.360 nan 0.000 0.468 261 L N 0.807 122.023 121.223 -0.011 0.000 2.395 261 L HA -0.033 4.308 4.340 0.000 0.000 0.218 261 L C 1.925 178.788 176.870 -0.012 0.000 1.130 261 L CA 1.590 56.422 54.840 -0.014 0.000 0.826 261 L CB -0.043 42.004 42.059 -0.020 0.000 0.941 261 L HN 0.093 nan 8.230 nan 0.000 0.451 262 T N -4.115 110.432 114.554 -0.011 0.000 3.044 262 T HA 0.492 4.842 4.350 0.000 0.000 0.260 262 T C 0.936 175.629 174.700 -0.011 0.000 1.019 262 T CA 0.128 62.223 62.100 -0.008 0.000 0.921 262 T CB 0.015 68.878 68.868 -0.008 0.000 1.053 262 T HN 0.533 nan 8.240 nan 0.000 0.533 263 A N 0.126 122.938 122.820 -0.015 0.000 2.791 263 A HA 0.214 4.534 4.320 0.000 0.000 0.292 263 A C 1.486 179.051 177.584 -0.031 0.000 1.487 263 A CA 0.978 53.005 52.037 -0.018 0.000 0.760 263 A CB -1.981 17.013 19.000 -0.010 0.000 1.031 263 A HN 2.033 nan 8.150 nan 0.000 0.503 264 G N -3.167 105.608 108.800 -0.041 0.000 2.672 264 G HA2 0.581 4.542 3.960 0.000 0.000 0.197 264 G HA3 0.581 4.542 3.960 0.000 0.000 0.197 264 G C 0.680 175.530 174.900 -0.085 0.000 0.995 264 G CA 1.024 46.083 45.100 -0.069 0.000 0.754 264 G HN 3.052 nan 8.290 nan 0.000 0.505 265 G N -1.705 107.060 108.800 -0.059 0.000 2.408 265 G HA2 0.466 4.426 3.960 0.000 0.000 0.682 265 G HA3 0.466 4.426 3.960 0.000 0.000 0.682 265 G C -0.101 174.771 174.900 -0.048 0.000 1.303 265 G CA 0.273 45.340 45.100 -0.056 0.000 0.966 265 G HN 1.865 nan 8.290 nan 0.000 0.560 266 V N -2.304 117.591 119.914 -0.032 0.000 2.966 266 V HA 0.780 4.901 4.120 0.000 0.000 0.317 266 V C 0.906 176.970 176.094 -0.049 0.000 1.070 266 V CA 0.396 62.692 62.300 -0.007 0.000 1.008 266 V CB 1.879 33.725 31.823 0.038 0.000 1.070 266 V HN 0.708 nan 8.190 nan 0.000 0.457 267 D N 0.166 120.547 120.400 -0.032 0.000 2.137 267 D HA 0.059 4.699 4.640 0.000 0.000 0.202 267 D C -0.328 175.687 176.300 -0.476 0.000 0.970 267 D CA 2.045 55.925 54.000 -0.199 0.000 0.837 267 D CB 0.057 40.743 40.800 -0.190 0.000 0.981 267 D HN 0.690 nan 8.370 nan 0.000 0.475 268 Y N -0.238 120.114 120.300 0.087 0.000 2.421 268 Y HA 0.306 4.856 4.550 0.000 0.000 0.339 268 Y C 0.000 175.942 175.900 0.070 0.000 0.996 268 Y CA -1.118 57.022 58.100 0.068 0.000 1.046 268 Y CB 2.072 40.560 38.460 0.046 0.000 1.226 268 Y HN -0.272 nan 8.280 nan 0.000 0.445 269 S N 2.955 118.785 115.700 0.216 0.000 2.536 269 S HA 0.922 5.393 4.470 0.000 0.000 0.298 269 S C -1.460 173.253 174.600 0.189 0.000 1.083 269 S CA -0.765 57.564 58.200 0.216 0.000 0.995 269 S CB 1.551 64.891 63.200 0.232 0.000 1.058 269 S HN 0.553 nan 8.310 nan 0.000 0.488 270 L N 2.248 123.600 121.223 0.214 0.000 2.441 270 L HA 0.467 4.807 4.340 0.000 0.000 0.270 270 L C -1.020 175.976 176.870 0.210 0.000 0.973 270 L CA -0.421 54.512 54.840 0.154 0.000 0.842 270 L CB 1.965 44.083 42.059 0.098 0.000 1.239 270 L HN 0.727 nan 8.230 nan 0.000 0.406 271 D N 2.115 122.588 120.400 0.121 0.000 2.380 271 D HA 0.216 4.856 4.640 0.000 0.000 0.230 271 D C -0.212 176.142 176.300 0.091 0.000 1.154 271 D CA -0.246 53.812 54.000 0.096 0.000 0.859 271 D CB 1.147 41.922 40.800 -0.042 0.000 1.045 271 D HN 0.533 nan 8.370 nan 0.000 0.495 272 C N 3.662 123.040 119.300 0.131 0.000 2.470 272 C HA 0.615 5.075 4.460 0.000 0.000 0.311 272 C C 1.399 176.446 174.990 0.095 0.000 1.387 272 C CA -0.085 58.991 59.018 0.097 0.000 1.783 272 C CB -1.219 26.576 27.740 0.092 0.000 2.416 272 C HN 0.688 nan 8.230 nan 0.000 0.558 273 A N 0.105 122.979 122.820 0.090 0.000 1.989 273 A HA 0.599 4.920 4.320 0.000 0.000 0.201 273 A C 1.679 179.290 177.584 0.046 0.000 1.720 273 A CA 0.999 53.081 52.037 0.076 0.000 0.956 273 A CB -0.732 18.327 19.000 0.097 0.000 1.094 273 A HN 1.201 nan 8.150 nan 0.000 0.561 274 G N 0.318 109.132 108.800 0.023 0.000 2.132 274 G HA2 -0.122 3.838 3.960 0.000 0.000 0.228 274 G HA3 -0.122 3.838 3.960 0.000 0.000 0.228 274 G C 0.411 175.310 174.900 -0.002 0.000 1.000 274 G CA 1.056 46.160 45.100 0.006 0.000 0.693 274 G HN 1.600 nan 8.290 nan 0.000 0.515 275 T N -3.089 111.461 114.554 -0.008 0.000 2.902 275 T HA 0.768 5.118 4.350 0.000 0.000 0.280 275 T C 1.766 176.450 174.700 -0.027 0.000 0.992 275 T CA 0.402 62.498 62.100 -0.007 0.000 1.015 275 T CB 1.766 70.636 68.868 0.004 0.000 1.044 275 T HN 1.393 nan 8.240 nan 0.000 0.520 276 A N 0.385 123.193 122.820 -0.020 0.000 1.978 276 A HA -0.113 4.207 4.320 0.000 0.000 0.220 276 A C 2.418 179.977 177.584 -0.041 0.000 1.170 276 A CA 1.694 53.714 52.037 -0.028 0.000 0.636 276 A CB -1.025 17.966 19.000 -0.016 0.000 0.810 276 A HN 0.928 nan 8.150 nan 0.000 0.448 277 Q N -0.942 118.838 119.800 -0.034 0.000 2.083 277 Q HA -0.111 4.229 4.340 0.000 0.000 0.198 277 Q C 2.393 178.340 176.000 -0.088 0.000 0.969 277 Q CA 1.882 57.662 55.803 -0.039 0.000 0.838 277 Q CB -0.289 28.445 28.738 -0.007 0.000 0.900 277 Q HN 0.909 nan 8.270 nan 0.000 0.436 278 T N -0.780 113.708 114.554 -0.109 0.000 2.777 278 T HA -0.077 4.273 4.350 0.000 0.000 0.266 278 T C 1.903 176.390 174.700 -0.354 0.000 1.040 278 T CA 0.687 62.633 62.100 -0.258 0.000 1.141 278 T CB -0.407 68.363 68.868 -0.164 0.000 0.868 278 T HN 0.123 nan 8.240 nan 0.000 0.444 279 L N 0.636 121.739 121.223 -0.200 0.000 2.042 279 L HA -0.038 4.302 4.340 0.000 0.000 0.210 279 L C 2.927 179.697 176.870 -0.166 0.000 1.076 279 L CA 1.578 56.316 54.840 -0.169 0.000 0.749 279 L CB -0.524 41.478 42.059 -0.095 0.000 0.893 279 L HN 0.263 nan 8.230 nan 0.000 0.432 280 K N 0.605 120.924 120.400 -0.135 0.000 2.057 280 K HA -0.088 4.232 4.320 0.000 0.000 0.206 280 K C 2.010 178.536 176.600 -0.123 0.000 1.050 280 K CA 1.536 57.762 56.287 -0.103 0.000 0.935 280 K CB -0.299 32.160 32.500 -0.068 0.000 0.715 280 K HN 0.195 nan 8.250 nan 0.000 0.439 281 A N 0.562 123.276 122.820 -0.177 0.000 1.930 281 A HA 0.043 4.363 4.320 0.000 0.000 0.217 281 A C 2.365 179.815 177.584 -0.224 0.000 1.175 281 A CA 1.732 53.672 52.037 -0.162 0.000 0.627 281 A CB -0.998 17.918 19.000 -0.141 0.000 0.815 281 A HN 0.420 nan 8.150 nan 0.000 0.443 282 A N -0.533 122.003 122.820 -0.474 0.000 1.940 282 A HA -0.011 4.310 4.320 0.000 0.000 0.219 282 A C 2.206 179.736 177.584 -0.090 0.000 1.176 282 A CA 1.884 53.712 52.037 -0.347 0.000 0.631 282 A CB -0.760 18.005 19.000 -0.393 0.000 0.814 282 A HN 0.371 nan 8.150 nan 0.000 0.446 283 V N 0.304 120.160 119.914 -0.098 0.000 2.346 283 V HA -0.171 3.949 4.120 0.000 0.000 0.244 283 V C 2.089 178.160 176.094 -0.039 0.000 1.037 283 V CA 2.022 64.290 62.300 -0.054 0.000 1.029 283 V CB -0.725 31.064 31.823 -0.056 0.000 0.663 283 V HN 0.474 nan 8.190 nan 0.000 0.454 284 D N 0.401 120.778 120.400 -0.038 0.000 2.149 284 D HA -0.162 4.479 4.640 0.000 0.000 0.198 284 D C 2.038 178.336 176.300 -0.005 0.000 0.990 284 D CA 1.867 55.854 54.000 -0.023 0.000 0.839 284 D CB -0.408 40.383 40.800 -0.016 0.000 0.948 284 D HN 0.682 nan 8.370 nan 0.000 0.460 285 C N 0.807 120.128 119.300 0.034 0.000 2.546 285 C HA 0.195 4.655 4.460 0.000 0.000 0.275 285 C C 1.248 176.249 174.990 0.019 0.000 1.393 285 C CA -0.306 58.746 59.018 0.056 0.000 1.703 285 C CB -1.909 25.925 27.740 0.157 0.000 1.710 285 C HN 0.176 nan 8.230 nan 0.000 0.581 286 T N -0.172 114.373 114.554 -0.016 0.000 2.918 286 T HA 0.555 4.906 4.350 0.000 0.000 0.283 286 T C 0.171 174.789 174.700 -0.137 0.000 1.001 286 T CA 0.060 62.121 62.100 -0.065 0.000 1.041 286 T CB 1.489 70.319 68.868 -0.064 0.000 1.028 286 T HN 0.961 nan 8.240 nan 0.000 0.511 287 V N 0.911 120.688 119.914 -0.229 0.000 3.185 287 V HA 0.403 4.523 4.120 0.000 0.000 0.305 287 V C 0.463 176.317 176.094 -0.399 0.000 1.090 287 V CA -1.193 60.899 62.300 -0.347 0.000 1.107 287 V CB -0.269 31.225 31.823 -0.547 0.000 1.061 287 V HN 0.750 nan 8.190 nan 0.000 0.480 288 L N 2.574 123.566 121.223 -0.386 0.000 2.466 288 L HA 0.551 4.891 4.340 0.000 0.000 0.257 288 L C 1.664 178.260 176.870 -0.457 0.000 1.189 288 L CA 1.646 56.296 54.840 -0.316 0.000 0.813 288 L CB 0.121 42.049 42.059 -0.218 0.000 1.118 288 L HN 1.229 nan 8.230 nan 0.000 0.471 289 G N 2.118 110.770 108.800 -0.246 0.000 3.329 289 G HA2 -0.331 3.629 3.960 0.000 0.000 0.220 289 G HA3 -0.331 3.629 3.960 0.000 0.000 0.220 289 G C 0.223 175.158 174.900 0.058 0.000 1.358 289 G CA 0.744 45.776 45.100 -0.112 0.000 0.856 289 G HN 0.875 nan 8.290 nan 0.000 0.551 290 W N 1.032 122.294 121.300 -0.064 0.000 2.036 290 W HA 0.672 5.332 4.660 0.000 0.000 0.298 290 W C 0.781 177.227 176.519 -0.123 0.000 0.885 290 W CA -0.437 56.858 57.345 -0.083 0.000 1.488 290 W CB -0.251 29.156 29.460 -0.088 0.000 1.079 290 W HN 0.783 nan 8.180 nan 0.000 0.506 291 G N 1.967 110.640 108.800 -0.213 0.000 2.305 291 G HA2 0.300 4.260 3.960 0.000 0.000 0.243 291 G HA3 0.300 4.260 3.960 0.000 0.000 0.243 291 G C -0.358 174.508 174.900 -0.057 0.000 1.288 291 G CA 0.411 45.411 45.100 -0.167 0.000 0.901 291 G HN 0.203 nan 8.290 nan 0.000 0.516 292 S N 0.739 116.411 115.700 -0.047 0.000 2.502 292 S HA 0.449 4.920 4.470 0.000 0.000 0.304 292 S C -0.467 174.176 174.600 0.072 0.000 1.097 292 S CA -0.813 57.409 58.200 0.037 0.000 1.045 292 S CB 1.038 64.308 63.200 0.117 0.000 1.019 292 S HN 0.945 nan 8.310 nan 0.000 0.481 293 C N 4.853 124.185 119.300 0.054 0.000 2.345 293 C HA 0.808 5.269 4.460 0.000 0.000 0.323 293 C C -0.124 174.894 174.990 0.047 0.000 1.276 293 C CA -0.086 58.962 59.018 0.050 0.000 1.543 293 C CB -0.006 27.740 27.740 0.010 0.000 2.211 293 C HN 0.896 nan 8.230 nan 0.000 0.493 294 T N 5.618 120.206 114.554 0.057 0.000 2.786 294 T HA 0.410 4.760 4.350 0.000 0.000 0.283 294 T C -0.323 174.393 174.700 0.027 0.000 0.992 294 T CA -0.254 61.868 62.100 0.037 0.000 0.954 294 T CB 1.268 70.155 68.868 0.032 0.000 0.934 294 T HN 0.587 nan 8.240 nan 0.000 0.440 295 V N 4.856 124.781 119.914 0.017 0.000 2.461 295 V HA 0.216 4.336 4.120 0.000 0.000 0.275 295 V C 0.717 176.829 176.094 0.030 0.000 1.047 295 V CA 0.036 62.346 62.300 0.017 0.000 0.955 295 V CB 1.163 32.991 31.823 0.009 0.000 0.988 295 V HN 0.844 nan 8.190 nan 0.000 0.471 296 V N 3.713 123.648 119.914 0.035 0.000 3.054 296 V HA 0.376 4.496 4.120 0.000 0.000 0.227 296 V C 1.261 177.386 176.094 0.052 0.000 1.252 296 V CA 0.785 63.112 62.300 0.045 0.000 1.279 296 V CB -0.250 31.597 31.823 0.039 0.000 1.118 296 V HN 0.848 nan 8.190 nan 0.000 0.504 297 G N -0.167 108.662 108.800 0.048 0.000 2.507 297 G HA2 0.580 4.540 3.960 0.000 0.000 0.271 297 G HA3 0.580 4.540 3.960 0.000 0.000 0.271 297 G C -0.514 174.406 174.900 0.033 0.000 1.189 297 G CA 0.414 45.542 45.100 0.047 0.000 0.859 297 G HN 0.888 nan 8.290 nan 0.000 0.542 298 A N 1.175 124.014 122.820 0.032 0.000 2.667 298 A HA 0.512 4.833 4.320 0.000 0.000 0.291 298 A C 0.404 178.001 177.584 0.021 0.000 1.123 298 A CA -0.545 51.504 52.037 0.020 0.000 0.832 298 A CB 0.808 19.820 19.000 0.019 0.000 1.396 298 A HN 0.608 nan 8.150 nan 0.000 0.401 299 K N 0.645 121.056 120.400 0.019 0.000 2.356 299 K HA 0.217 4.537 4.320 0.000 0.000 0.195 299 K C 0.542 177.152 176.600 0.017 0.000 1.037 299 K CA 0.727 57.028 56.287 0.023 0.000 1.014 299 K CB 0.851 33.366 32.500 0.024 0.000 0.815 299 K HN 0.489 nan 8.250 nan 0.000 0.507 300 V N 0.804 120.723 119.914 0.008 0.000 2.919 300 V HA 0.121 4.242 4.120 0.000 0.000 0.316 300 V C -0.270 175.821 176.094 -0.005 0.000 1.077 300 V CA -0.575 61.727 62.300 0.003 0.000 0.977 300 V CB 1.981 33.803 31.823 -0.002 0.000 1.039 300 V HN 0.063 nan 8.190 nan 0.000 0.441 301 D N 2.092 122.487 120.400 -0.008 0.000 2.323 301 D HA 0.116 4.756 4.640 0.000 0.000 0.209 301 D C 0.233 176.517 176.300 -0.026 0.000 0.973 301 D CA 0.752 54.738 54.000 -0.023 0.000 0.874 301 D CB 0.634 41.418 40.800 -0.027 0.000 0.930 301 D HN 0.744 nan 8.370 nan 0.000 0.521 302 E N -0.052 120.137 120.200 -0.019 0.000 2.410 302 E HA 0.591 4.942 4.350 0.000 0.000 0.269 302 E C -0.237 176.350 176.600 -0.021 0.000 0.937 302 E CA -0.814 55.573 56.400 -0.021 0.000 0.793 302 E CB 2.616 32.306 29.700 -0.017 0.000 1.314 302 E HN -0.086 nan 8.360 nan 0.000 0.447 303 M N -0.750 118.836 119.600 -0.023 0.000 2.421 303 M HA 0.512 4.992 4.480 0.000 0.000 0.287 303 M C -1.355 174.930 176.300 -0.026 0.000 1.183 303 M CA -0.756 54.527 55.300 -0.027 0.000 0.916 303 M CB 2.300 34.881 32.600 -0.032 0.000 1.701 303 M HN 0.444 nan 8.290 nan 0.000 0.470 304 T N 1.531 116.069 114.554 -0.027 0.000 2.770 304 T HA 0.741 5.091 4.350 0.000 0.000 0.283 304 T C -0.615 174.069 174.700 -0.027 0.000 0.988 304 T CA -0.529 61.556 62.100 -0.024 0.000 0.957 304 T CB 0.734 69.590 68.868 -0.020 0.000 0.930 304 T HN 0.690 nan 8.240 nan 0.000 0.443 305 I N 4.150 124.705 120.570 -0.025 0.000 2.404 305 I HA 0.410 4.580 4.170 0.000 0.000 0.293 305 I C -2.170 173.934 176.117 -0.023 0.000 0.992 305 I CA -2.537 58.747 61.300 -0.026 0.000 1.149 305 I CB 1.708 39.692 38.000 -0.025 0.000 1.315 305 I HN 0.452 nan 8.210 nan 0.000 0.446 306 P HA 0.150 nan 4.420 nan 0.000 0.276 306 P C 0.878 178.165 177.300 -0.021 0.000 1.230 306 P CA -0.376 62.711 63.100 -0.021 0.000 0.776 306 P CB 0.734 32.420 31.700 -0.023 0.000 0.888 307 T N -1.259 113.284 114.554 -0.018 0.000 2.759 307 T HA -0.187 4.163 4.350 0.000 0.000 0.269 307 T C 1.598 176.288 174.700 -0.018 0.000 1.042 307 T CA 1.559 63.649 62.100 -0.017 0.000 1.140 307 T CB -1.195 67.665 68.868 -0.014 0.000 0.864 307 T HN 0.270 nan 8.240 nan 0.000 0.455 308 V N 1.001 120.904 119.914 -0.019 0.000 2.407 308 V HA -0.160 3.960 4.120 0.000 0.000 0.248 308 V C 2.014 178.092 176.094 -0.026 0.000 1.055 308 V CA 2.136 64.423 62.300 -0.021 0.000 1.049 308 V CB -1.044 30.766 31.823 -0.022 0.000 0.662 308 V HN 0.204 nan 8.190 nan 0.000 0.455 309 D N 0.441 120.824 120.400 -0.029 0.000 2.117 309 D HA -0.121 4.519 4.640 0.000 0.000 0.197 309 D C 2.190 178.470 176.300 -0.033 0.000 0.987 309 D CA 1.662 55.641 54.000 -0.035 0.000 0.829 309 D CB -0.422 40.357 40.800 -0.036 0.000 0.961 309 D HN 0.406 nan 8.370 nan 0.000 0.460 310 V N 0.384 120.283 119.914 -0.025 0.000 2.453 310 V HA -0.122 3.998 4.120 0.000 0.000 0.247 310 V C 2.094 178.178 176.094 -0.017 0.000 1.048 310 V CA 0.957 63.245 62.300 -0.020 0.000 1.049 310 V CB -0.215 31.598 31.823 -0.016 0.000 0.672 310 V HN 0.165 nan 8.190 nan 0.000 0.457 311 I N -0.213 120.347 120.570 -0.017 0.000 2.361 311 I HA -0.208 3.962 4.170 0.000 0.000 0.251 311 I C 1.700 177.807 176.117 -0.017 0.000 1.133 311 I CA 1.470 62.762 61.300 -0.014 0.000 1.413 311 I CB -0.078 37.913 38.000 -0.014 0.000 1.073 311 I HN 0.247 nan 8.210 nan 0.000 0.424 312 L N 0.382 121.589 121.223 -0.026 0.000 2.672 312 L HA 0.210 4.550 4.340 0.000 0.000 0.236 312 L C 1.354 178.198 176.870 -0.043 0.000 1.186 312 L CA 0.502 55.321 54.840 -0.035 0.000 0.977 312 L CB -0.338 41.693 42.059 -0.046 0.000 1.203 312 L HN 0.503 nan 8.230 nan 0.000 0.448 313 G N 0.074 108.858 108.800 -0.027 0.000 2.213 313 G HA2 -0.230 3.731 3.960 0.000 0.000 0.226 313 G HA3 -0.230 3.731 3.960 0.000 0.000 0.226 313 G C 0.403 175.287 174.900 -0.027 0.000 0.992 313 G CA -0.527 44.561 45.100 -0.020 0.000 0.632 313 G HN 0.354 nan 8.290 nan 0.000 0.511 314 R N 1.066 121.540 120.500 -0.042 0.000 2.441 314 R HA 0.573 4.913 4.340 0.000 0.000 0.284 314 R C 0.443 176.734 176.300 -0.016 0.000 1.070 314 R CA 0.607 56.683 56.100 -0.041 0.000 1.047 314 R CB 1.219 31.487 30.300 -0.053 0.000 1.016 314 R HN 0.514 nan 8.270 nan 0.000 0.477 315 S N 1.828 117.525 115.700 -0.004 0.000 2.599 315 S HA 0.712 5.182 4.470 0.000 0.000 0.294 315 S C -0.581 174.023 174.600 0.007 0.000 1.094 315 S CA -0.881 57.323 58.200 0.006 0.000 0.931 315 S CB 1.440 64.653 63.200 0.022 0.000 1.093 315 S HN 0.360 nan 8.310 nan 0.000 0.488 316 I N 2.578 123.150 120.570 0.004 0.000 2.647 316 I HA 0.602 4.772 4.170 0.000 0.000 0.295 316 I C -0.651 175.468 176.117 0.004 0.000 1.078 316 I CA -0.302 61.000 61.300 0.003 0.000 1.048 316 I CB 2.294 40.289 38.000 -0.008 0.000 1.239 316 I HN 0.986 nan 8.210 nan 0.000 0.421 317 N N 3.004 121.709 118.700 0.008 0.000 3.243 317 N HA 0.870 5.610 4.740 0.000 0.000 0.280 317 N C -1.033 174.482 175.510 0.007 0.000 1.545 317 N CA -0.803 52.250 53.050 0.004 0.000 0.854 317 N CB 1.583 40.072 38.487 0.004 0.000 1.612 317 N HN 0.710 nan 8.380 nan 0.000 0.577 318 G N -1.693 107.113 108.800 0.009 0.000 2.690 318 G HA2 0.542 4.502 3.960 0.000 0.000 0.293 318 G HA3 0.542 4.502 3.960 0.000 0.000 0.293 318 G C -1.595 173.329 174.900 0.040 0.000 1.399 318 G CA -0.505 44.610 45.100 0.025 0.000 0.890 318 G HN 0.601 nan 8.290 nan 0.000 0.485 319 T N -0.437 114.152 114.554 0.059 0.000 2.925 319 T HA 0.667 5.017 4.350 0.000 0.000 0.285 319 T C -1.647 173.183 174.700 0.217 0.000 1.021 319 T CA -0.438 61.710 62.100 0.081 0.000 1.042 319 T CB 0.890 69.761 68.868 0.006 0.000 1.037 319 T HN 0.443 nan 8.240 nan 0.000 0.481 320 F N 5.304 125.298 119.950 0.074 0.000 2.659 320 F HA 0.473 5.001 4.527 0.000 0.000 0.342 320 F C -0.283 175.680 175.800 0.271 0.000 1.168 320 F CA -1.392 56.724 58.000 0.193 0.000 1.003 320 F CB 0.503 39.602 39.000 0.165 0.000 1.267 320 F HN 0.757 nan 8.300 nan 0.000 0.463 321 F N 5.089 124.921 119.950 -0.196 0.000 3.090 321 F HA -0.196 4.331 4.527 0.000 0.000 0.282 321 F C 1.189 176.966 175.800 -0.038 0.000 0.923 321 F CA 1.242 59.120 58.000 -0.203 0.000 0.977 321 F CB -0.836 37.814 39.000 -0.584 0.000 0.954 321 F HN 1.115 nan 8.300 nan 0.000 0.695 322 G N -0.153 108.555 108.800 -0.153 0.000 2.175 322 G HA2 0.052 4.013 3.960 0.000 0.000 0.265 322 G HA3 0.052 4.013 3.960 0.000 0.000 0.265 322 G C 2.229 176.810 174.900 -0.532 0.000 0.979 322 G CA 1.157 46.054 45.100 -0.339 0.000 0.663 322 G HN 2.342 nan 8.290 nan 0.000 0.533 323 G N -2.343 106.315 108.800 -0.237 0.000 2.179 323 G HA2 -0.300 3.661 3.960 0.000 0.000 0.260 323 G HA3 -0.300 3.661 3.960 0.000 0.000 0.260 323 G C 0.418 175.198 174.900 -0.200 0.000 0.977 323 G CA 0.548 45.516 45.100 -0.219 0.000 0.641 323 G HN 1.195 nan 8.290 nan 0.000 0.533 324 W N 1.250 122.543 121.300 -0.012 0.000 2.238 324 W HA 0.576 5.237 4.660 0.000 0.000 0.321 324 W C 0.805 177.355 176.519 0.052 0.000 1.293 324 W CA -0.892 56.453 57.345 -0.000 0.000 1.204 324 W CB 0.683 30.106 29.460 -0.061 0.000 1.167 324 W HN -0.204 nan 8.180 nan 0.000 0.553 325 K N 3.164 123.737 120.400 0.289 0.000 2.228 325 K HA 0.004 4.324 4.320 0.000 0.000 0.284 325 K C 1.254 177.915 176.600 0.101 0.000 1.088 325 K CA 0.228 56.606 56.287 0.153 0.000 0.941 325 K CB 0.624 33.198 32.500 0.122 0.000 1.158 325 K HN 0.721 nan 8.250 nan 0.000 0.438 326 S N 1.821 117.502 115.700 -0.032 0.000 2.414 326 S HA -0.237 4.233 4.470 0.000 0.000 0.238 326 S C 1.915 176.346 174.600 -0.283 0.000 1.055 326 S CA 1.817 59.784 58.200 -0.387 0.000 1.174 326 S CB -0.653 61.868 63.200 -1.133 0.000 1.087 326 S HN 0.321 nan 8.310 nan 0.000 0.428 327 V N 2.954 122.833 119.914 -0.057 0.000 2.469 327 V HA -0.161 3.959 4.120 0.000 0.000 0.251 327 V C 2.290 178.453 176.094 0.116 0.000 1.064 327 V CA 2.237 64.641 62.300 0.172 0.000 1.066 327 V CB -0.841 31.108 31.823 0.210 0.000 0.667 327 V HN 0.522 nan 8.190 nan 0.000 0.461 328 D N -0.877 119.567 120.400 0.073 0.000 2.305 328 D HA 0.004 4.644 4.640 0.000 0.000 0.206 328 D C 2.252 178.583 176.300 0.052 0.000 0.974 328 D CA 0.991 55.032 54.000 0.069 0.000 0.871 328 D CB 0.429 41.272 40.800 0.073 0.000 0.947 328 D HN 0.403 nan 8.370 nan 0.000 0.516 329 S N -0.293 115.424 115.700 0.028 0.000 2.475 329 S HA 0.019 4.490 4.470 0.000 0.000 0.224 329 S C 2.245 176.748 174.600 -0.162 0.000 1.042 329 S CA -0.129 58.033 58.200 -0.064 0.000 0.935 329 S CB 0.582 63.747 63.200 -0.058 0.000 0.801 329 S HN 0.003 nan 8.310 nan 0.000 0.509 330 V N 3.195 123.055 119.914 -0.089 0.000 2.324 330 V HA -0.127 3.993 4.120 0.000 0.000 0.250 330 V C -0.842 175.262 176.094 0.017 0.000 1.060 330 V CA 1.907 64.190 62.300 -0.028 0.000 1.042 330 V CB -1.564 30.355 31.823 0.159 0.000 0.650 330 V HN 0.319 nan 8.190 nan 0.000 0.450 331 P HA -0.079 nan 4.420 nan 0.000 0.217 331 P C 1.330 178.644 177.300 0.023 0.000 1.150 331 P CA 1.212 64.341 63.100 0.049 0.000 0.832 331 P CB -0.112 31.621 31.700 0.056 0.000 0.787 332 N N -0.623 118.077 118.700 -0.000 0.000 2.120 332 N HA -0.087 4.653 4.740 0.000 0.000 0.188 332 N C 1.746 177.266 175.510 0.016 0.000 1.024 332 N CA 1.060 54.112 53.050 0.004 0.000 0.852 332 N CB -0.925 37.562 38.487 -0.001 0.000 1.003 332 N HN 0.194 nan 8.380 nan 0.000 0.424 333 L N 0.422 121.632 121.223 -0.022 0.000 2.083 333 L HA -0.099 4.241 4.340 0.000 0.000 0.209 333 L C 2.166 179.110 176.870 0.123 0.000 1.083 333 L CA 0.657 55.543 54.840 0.078 0.000 0.752 333 L CB -0.380 41.669 42.059 -0.016 0.000 0.899 333 L HN -0.025 nan 8.230 nan 0.000 0.433 334 V N -1.024 118.930 119.914 0.068 0.000 2.427 334 V HA -0.239 3.882 4.120 0.000 0.000 0.248 334 V C 2.534 178.655 176.094 0.045 0.000 1.051 334 V CA 1.900 64.246 62.300 0.076 0.000 1.048 334 V CB -0.202 31.662 31.823 0.067 0.000 0.666 334 V HN 0.375 nan 8.190 nan 0.000 0.456 335 S N -0.120 115.590 115.700 0.017 0.000 2.368 335 S HA -0.197 4.273 4.470 0.000 0.000 0.224 335 S C 1.734 176.295 174.600 -0.065 0.000 1.029 335 S CA 1.436 59.625 58.200 -0.018 0.000 0.988 335 S CB -0.389 62.809 63.200 -0.005 0.000 0.838 335 S HN 0.610 nan 8.310 nan 0.000 0.462 336 D N 0.296 120.661 120.400 -0.058 0.000 2.123 336 D HA -0.112 4.529 4.640 0.000 0.000 0.196 336 D C 1.622 177.664 176.300 -0.429 0.000 0.992 336 D CA 0.998 54.899 54.000 -0.166 0.000 0.833 336 D CB -0.366 40.420 40.800 -0.023 0.000 0.954 336 D HN 0.443 nan 8.370 nan 0.000 0.455 337 Y N 1.835 121.759 120.300 -0.626 0.000 2.181 337 Y HA -0.193 4.358 4.550 0.000 0.000 0.288 337 Y C 2.190 177.873 175.900 -0.361 0.000 1.146 337 Y CA 1.443 59.140 58.100 -0.671 0.000 1.164 337 Y CB -0.213 37.992 38.460 -0.425 0.000 0.982 337 Y HN -0.241 nan 8.280 nan 0.000 0.515 338 K N 0.750 120.955 120.400 -0.325 0.000 2.103 338 K HA -0.138 4.183 4.320 0.000 0.000 0.207 338 K C 1.180 177.604 176.600 -0.293 0.000 1.048 338 K CA 1.851 57.938 56.287 -0.334 0.000 0.930 338 K CB -0.388 32.011 32.500 -0.168 0.000 0.716 338 K HN 0.311 nan 8.250 nan 0.000 0.444 339 N N 0.894 119.452 118.700 -0.237 0.000 2.370 339 N HA -0.011 4.729 4.740 0.000 0.000 0.198 339 N C -0.503 174.888 175.510 -0.198 0.000 1.156 339 N CA 0.231 53.173 53.050 -0.180 0.000 0.839 339 N CB 0.525 38.941 38.487 -0.118 0.000 0.989 339 N HN 0.026 nan 8.380 nan 0.000 0.468 340 K N -0.240 119.988 120.400 -0.287 0.000 3.160 340 K HA -0.215 4.105 4.320 0.000 0.000 0.280 340 K C 1.033 177.524 176.600 -0.182 0.000 1.154 340 K CA 0.471 56.614 56.287 -0.241 0.000 0.822 340 K CB -1.600 30.805 32.500 -0.158 0.000 1.239 340 K HN 0.270 nan 8.250 nan 0.000 0.489 341 K N -0.149 120.093 120.400 -0.264 0.000 2.147 341 K HA -0.071 4.249 4.320 0.000 0.000 0.205 341 K C 0.399 177.029 176.600 0.050 0.000 1.049 341 K CA 1.572 57.800 56.287 -0.098 0.000 0.936 341 K CB 0.130 32.596 32.500 -0.056 0.000 0.722 341 K HN 0.317 nan 8.250 nan 0.000 0.446 342 F N -2.207 117.782 119.950 0.065 0.000 2.685 342 F HA 0.445 4.972 4.527 0.000 0.000 0.315 342 F C -1.481 174.363 175.800 0.073 0.000 1.126 342 F CA -1.888 56.144 58.000 0.052 0.000 0.950 342 F CB 0.822 39.834 39.000 0.020 0.000 1.360 342 F HN -0.330 nan 8.300 nan 0.000 0.469 343 D N 1.376 121.956 120.400 0.300 0.000 2.462 343 D HA 0.402 5.042 4.640 0.000 0.000 0.245 343 D C 0.292 176.662 176.300 0.117 0.000 1.122 343 D CA -0.370 53.769 54.000 0.231 0.000 0.864 343 D CB 1.438 42.323 40.800 0.141 0.000 1.098 343 D HN 0.690 nan 8.370 nan 0.000 0.541 344 L N 2.391 123.590 121.223 -0.040 0.000 2.376 344 L HA 0.018 4.358 4.340 0.000 0.000 0.219 344 L C 1.641 178.444 176.870 -0.111 0.000 1.133 344 L CA 0.462 55.142 54.840 -0.266 0.000 0.816 344 L CB -0.095 41.551 42.059 -0.689 0.000 0.933 344 L HN 0.410 nan 8.230 nan 0.000 0.449 345 D N 0.528 120.931 120.400 0.005 0.000 2.221 345 D HA -0.198 4.442 4.640 0.000 0.000 0.204 345 D C 1.987 178.288 176.300 0.002 0.000 0.982 345 D CA 0.936 54.947 54.000 0.018 0.000 0.857 345 D CB 0.146 40.980 40.800 0.056 0.000 0.934 345 D HN 0.132 nan 8.370 nan 0.000 0.475 346 L N -0.006 121.223 121.223 0.011 0.000 2.465 346 L HA 0.024 4.364 4.340 0.000 0.000 0.224 346 L C 1.760 178.632 176.870 0.003 0.000 1.145 346 L CA 0.711 55.558 54.840 0.011 0.000 0.834 346 L CB -0.102 41.975 42.059 0.031 0.000 0.944 346 L HN 0.234 nan 8.230 nan 0.000 0.451 347 L N -1.825 119.393 121.223 -0.007 0.000 2.446 347 L HA 0.086 4.426 4.340 0.000 0.000 0.219 347 L C 0.319 177.186 176.870 -0.006 0.000 1.116 347 L CA -0.159 54.682 54.840 0.001 0.000 0.844 347 L CB 0.092 42.151 42.059 0.001 0.000 0.970 347 L HN -0.126 nan 8.230 nan 0.000 0.457 348 V N 0.476 120.378 119.914 -0.020 0.000 2.364 348 V HA 0.101 4.221 4.120 0.000 0.000 0.272 348 V C 1.141 177.200 176.094 -0.058 0.000 1.036 348 V CA 0.217 62.505 62.300 -0.021 0.000 0.880 348 V CB 1.163 32.978 31.823 -0.014 0.000 0.991 348 V HN 0.334 nan 8.190 nan 0.000 0.460 349 T N 0.182 114.678 114.554 -0.096 0.000 3.001 349 T HA 0.300 4.650 4.350 0.000 0.000 0.251 349 T C 0.480 174.846 174.700 -0.557 0.000 1.040 349 T CA 0.199 62.127 62.100 -0.287 0.000 0.985 349 T CB 0.159 68.842 68.868 -0.308 0.000 1.011 349 T HN 0.632 nan 8.240 nan 0.000 0.509 350 H N 0.108 119.179 119.070 0.002 0.000 3.017 350 H HA 0.743 5.299 4.556 0.000 0.000 0.346 350 H C -1.343 173.981 175.328 -0.006 0.000 1.286 350 H CA -0.856 55.190 56.048 -0.003 0.000 1.120 350 H CB 1.854 31.611 29.762 -0.008 0.000 1.860 350 H HN 0.329 nan 8.280 nan 0.000 0.542 351 A N 1.693 124.594 122.820 0.134 0.000 2.486 351 A HA 0.743 5.064 4.320 0.000 0.000 0.300 351 A C -1.444 176.156 177.584 0.026 0.000 1.048 351 A CA -0.488 51.583 52.037 0.057 0.000 0.696 351 A CB 1.538 20.560 19.000 0.036 0.000 1.278 351 A HN 0.439 nan 8.150 nan 0.000 0.405 352 L N 1.527 122.744 121.223 -0.010 0.000 2.518 352 L HA 0.472 4.812 4.340 0.000 0.000 0.257 352 L C -2.714 174.116 176.870 -0.066 0.000 0.980 352 L CA -2.090 52.724 54.840 -0.042 0.000 0.837 352 L CB 3.153 45.171 42.059 -0.067 0.000 1.410 352 L HN 0.446 nan 8.230 nan 0.000 0.410 353 P HA 0.051 nan 4.420 nan 0.000 0.269 353 P C 0.285 177.521 177.300 -0.107 0.000 1.209 353 P CA -0.216 62.838 63.100 -0.078 0.000 0.776 353 P CB 0.465 32.134 31.700 -0.052 0.000 0.876 354 F N 3.003 122.742 119.950 -0.351 0.000 2.120 354 F HA -0.241 4.286 4.527 0.000 0.000 0.300 354 F C 1.736 177.387 175.800 -0.248 0.000 1.095 354 F CA 1.817 59.571 58.000 -0.411 0.000 1.249 354 F CB -0.388 38.222 39.000 -0.650 0.000 0.995 354 F HN 0.303 nan 8.300 nan 0.000 0.480 355 E N -0.485 119.570 120.200 -0.241 0.000 2.331 355 E HA -0.131 4.220 4.350 0.000 0.000 0.199 355 E C 1.822 178.249 176.600 -0.289 0.000 1.008 355 E CA 1.110 57.338 56.400 -0.287 0.000 0.843 355 E CB -0.692 28.939 29.700 -0.115 0.000 0.761 355 E HN 0.331 nan 8.360 nan 0.000 0.507 356 S N 0.826 116.376 115.700 -0.250 0.000 2.622 356 S HA 0.174 4.644 4.470 0.000 0.000 0.236 356 S C 1.467 175.919 174.600 -0.247 0.000 0.956 356 S CA -0.308 57.769 58.200 -0.206 0.000 0.971 356 S CB -0.189 62.927 63.200 -0.141 0.000 0.782 356 S HN 0.249 nan 8.310 nan 0.000 0.468 357 I N 2.233 122.579 120.570 -0.373 0.000 2.185 357 I HA -0.315 3.855 4.170 0.000 0.000 0.246 357 I C 1.845 177.795 176.117 -0.278 0.000 1.088 357 I CA 1.436 62.499 61.300 -0.395 0.000 1.347 357 I CB -0.055 37.563 38.000 -0.637 0.000 1.041 357 I HN 0.280 nan 8.210 nan 0.000 0.415 358 N N 0.978 119.534 118.700 -0.239 0.000 2.289 358 N HA -0.183 4.557 4.740 0.000 0.000 0.184 358 N C 1.274 176.708 175.510 -0.128 0.000 1.016 358 N CA 1.472 54.425 53.050 -0.163 0.000 0.872 358 N CB -0.366 38.040 38.487 -0.134 0.000 0.973 358 N HN 0.531 nan 8.380 nan 0.000 0.433 359 D N 0.584 120.904 120.400 -0.134 0.000 2.234 359 D HA 0.010 4.650 4.640 0.000 0.000 0.205 359 D C 1.725 177.955 176.300 -0.117 0.000 0.962 359 D CA 0.384 54.315 54.000 -0.115 0.000 0.855 359 D CB 0.090 40.822 40.800 -0.114 0.000 0.951 359 D HN 0.192 nan 8.370 nan 0.000 0.500 360 A N 0.897 123.641 122.820 -0.126 0.000 1.929 360 A HA -0.070 4.250 4.320 0.000 0.000 0.216 360 A C 2.300 179.840 177.584 -0.074 0.000 1.176 360 A CA 0.536 52.511 52.037 -0.104 0.000 0.628 360 A CB -0.496 18.443 19.000 -0.102 0.000 0.816 360 A HN 0.122 nan 8.150 nan 0.000 0.444 361 I N 0.054 120.576 120.570 -0.080 0.000 2.179 361 I HA -0.232 3.938 4.170 0.000 0.000 0.242 361 I C 1.743 177.839 176.117 -0.036 0.000 1.088 361 I CA 1.480 62.753 61.300 -0.045 0.000 1.357 361 I CB -0.430 37.538 38.000 -0.052 0.000 1.051 361 I HN 0.254 nan 8.210 nan 0.000 0.409 362 D N 0.802 121.171 120.400 -0.052 0.000 2.178 362 D HA -0.149 4.491 4.640 0.000 0.000 0.201 362 D C 2.320 178.594 176.300 -0.043 0.000 0.980 362 D CA 1.125 55.099 54.000 -0.044 0.000 0.842 362 D CB -0.215 40.554 40.800 -0.052 0.000 0.948 362 D HN 0.321 nan 8.370 nan 0.000 0.472 363 L N 0.207 121.393 121.223 -0.062 0.000 2.083 363 L HA -0.119 4.222 4.340 0.000 0.000 0.209 363 L C 2.495 179.350 176.870 -0.024 0.000 1.083 363 L CA 0.754 55.554 54.840 -0.067 0.000 0.752 363 L CB -0.193 41.789 42.059 -0.128 0.000 0.899 363 L HN 0.057 nan 8.230 nan 0.000 0.433 364 M N -0.417 119.178 119.600 -0.008 0.000 2.200 364 M HA -0.203 4.278 4.480 0.000 0.000 0.265 364 M C 1.819 178.129 176.300 0.017 0.000 1.066 364 M CA 1.656 56.967 55.300 0.018 0.000 1.127 364 M CB 0.059 32.678 32.600 0.032 0.000 1.379 364 M HN -0.053 nan 8.290 nan 0.000 0.420 365 K N 0.270 120.674 120.400 0.007 0.000 2.551 365 K HA -0.041 4.279 4.320 0.000 0.000 0.192 365 K C 0.477 177.079 176.600 0.004 0.000 1.027 365 K CA 0.530 56.822 56.287 0.009 0.000 1.059 365 K CB 0.126 32.629 32.500 0.006 0.000 0.831 365 K HN 0.511 nan 8.250 nan 0.000 0.508 366 E N -0.973 119.227 120.200 0.001 0.000 2.562 366 E HA 0.077 4.428 4.350 0.000 0.000 0.214 366 E C 0.473 177.074 176.600 0.002 0.000 0.979 366 E CA 0.063 56.462 56.400 -0.002 0.000 1.002 366 E CB 1.128 30.823 29.700 -0.010 0.000 1.048 366 E HN 0.356 nan 8.360 nan 0.000 0.488 367 G N 2.485 111.290 108.800 0.009 0.000 2.168 367 G HA2 -0.365 3.595 3.960 0.000 0.000 0.257 367 G HA3 -0.365 3.595 3.960 0.000 0.000 0.257 367 G C 0.808 175.716 174.900 0.014 0.000 0.997 367 G CA 0.898 46.004 45.100 0.009 0.000 0.708 367 G HN 0.250 nan 8.290 nan 0.000 0.520 368 K N -0.019 120.396 120.400 0.025 0.000 2.426 368 K HA 0.265 4.585 4.320 0.000 0.000 0.193 368 K C 1.276 177.937 176.600 0.102 0.000 1.028 368 K CA 0.930 57.246 56.287 0.048 0.000 1.047 368 K CB 0.268 32.789 32.500 0.036 0.000 0.821 368 K HN 0.630 nan 8.250 nan 0.000 0.513 369 S N -1.103 114.654 115.700 0.094 0.000 2.661 369 S HA 0.435 4.905 4.470 0.000 0.000 0.285 369 S C 0.397 175.047 174.600 0.083 0.000 1.138 369 S CA -0.994 57.287 58.200 0.136 0.000 0.855 369 S CB 1.265 64.599 63.200 0.223 0.000 1.136 369 S HN -0.214 nan 8.310 nan 0.000 0.484 370 I N -0.065 120.550 120.570 0.074 0.000 3.325 370 I HA 0.411 4.581 4.170 0.000 0.000 0.237 370 I C 0.465 176.623 176.117 0.068 0.000 1.068 370 I CA 0.682 62.015 61.300 0.055 0.000 1.511 370 I CB -0.458 37.562 38.000 0.034 0.000 1.409 370 I HN 0.547 nan 8.210 nan 0.000 0.464 371 R N 0.484 121.024 120.500 0.066 0.000 2.564 371 R HA 0.460 4.800 4.340 0.000 0.000 0.284 371 R C -1.168 175.183 176.300 0.086 0.000 1.031 371 R CA -0.318 55.826 56.100 0.072 0.000 0.904 371 R CB 1.980 32.313 30.300 0.056 0.000 1.199 371 R HN 0.045 nan 8.270 nan 0.000 0.443 372 T N 3.968 118.578 114.554 0.093 0.000 2.772 372 T HA 0.439 4.789 4.350 0.000 0.000 0.288 372 T C 0.512 175.250 174.700 0.063 0.000 0.994 372 T CA -0.530 61.629 62.100 0.098 0.000 0.951 372 T CB 0.767 69.678 68.868 0.073 0.000 0.933 372 T HN 0.209 nan 8.240 nan 0.000 0.447 373 I N 4.317 124.919 120.570 0.055 0.000 2.474 373 I HA 0.279 4.449 4.170 0.000 0.000 0.287 373 I C 0.126 176.253 176.117 0.016 0.000 1.048 373 I CA -0.459 60.866 61.300 0.041 0.000 1.383 373 I CB 0.715 38.736 38.000 0.035 0.000 1.412 373 I HN 0.483 nan 8.210 nan 0.000 0.531 374 L N 6.348 127.575 121.223 0.006 0.000 2.287 374 L HA 0.425 4.765 4.340 0.000 0.000 0.287 374 L C 0.466 177.244 176.870 -0.154 0.000 1.022 374 L CA -0.446 54.357 54.840 -0.061 0.000 0.814 374 L CB 1.686 43.730 42.059 -0.024 0.000 1.217 374 L HN 0.673 nan 8.230 nan 0.000 0.420 375 T N -1.233 113.203 114.554 -0.195 0.000 2.940 375 T HA 0.740 5.090 4.350 0.000 0.000 0.288 375 T C -0.386 174.089 174.700 -0.375 0.000 1.045 375 T CA -0.584 61.407 62.100 -0.181 0.000 1.018 375 T CB 1.680 70.538 68.868 -0.017 0.000 1.151 375 T HN 0.118 nan 8.240 nan 0.000 0.529 376 F N 0.000 119.941 119.950 -0.015 0.000 2.286 376 F HA 0.000 4.527 4.527 0.000 0.000 0.279 376 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 376 F CB 0.000 38.942 39.000 -0.097 0.000 1.145 376 F HN 0.000 nan 8.300 nan 0.000 0.574