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 6at1_1_C DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFQ TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQQTEG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPEYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.573 177.584 -0.018 0.000 1.274 1 A CA 0.000 51.983 52.037 -0.089 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 N N 2.076 120.772 118.700 -0.006 0.000 2.424 2 N HA 0.562 5.301 4.740 -0.000 0.000 0.257 2 N C -1.812 173.750 175.510 0.087 0.000 1.250 2 N CA -1.054 52.020 53.050 0.040 0.000 0.946 2 N CB 0.602 39.113 38.487 0.040 0.000 1.175 2 N HN 0.162 nan 8.380 nan 0.000 0.477 3 P HA -0.136 nan 4.420 nan 0.000 0.216 3 P C 0.727 178.074 177.300 0.078 0.000 1.150 3 P CA 1.260 64.401 63.100 0.068 0.000 0.843 3 P CB 0.167 31.898 31.700 0.052 0.000 0.787 4 L N -2.990 118.287 121.223 0.089 0.000 2.611 4 L HA 0.080 4.420 4.340 -0.000 0.000 0.229 4 L C 0.753 177.678 176.870 0.091 0.000 1.137 4 L CA -0.410 54.476 54.840 0.076 0.000 0.901 4 L CB -0.681 41.422 42.059 0.073 0.000 1.098 4 L HN 0.045 nan 8.230 nan 0.000 0.456 5 Y N 1.460 121.758 120.300 -0.003 0.000 2.569 5 Y HA -0.056 4.493 4.550 -0.000 0.000 0.332 5 Y C 1.122 177.003 175.900 -0.032 0.000 1.120 5 Y CA 0.063 58.157 58.100 -0.010 0.000 1.416 5 Y CB 0.369 38.825 38.460 -0.007 0.000 1.210 5 Y HN 0.192 nan 8.280 nan 0.000 0.528 6 Q N 1.946 121.382 119.800 -0.608 0.000 2.452 6 Q HA -0.271 4.069 4.340 -0.000 0.000 0.248 6 Q C -0.805 174.951 176.000 -0.406 0.000 0.874 6 Q CA 1.243 56.672 55.803 -0.623 0.000 1.208 6 Q CB -0.865 27.276 28.738 -0.995 0.000 1.569 6 Q HN 0.740 nan 8.270 nan 0.000 0.579 7 K N -0.259 119.992 120.400 -0.247 0.000 2.098 7 K HA 0.336 4.655 4.320 -0.000 0.000 0.257 7 K C -0.565 175.950 176.600 -0.142 0.000 0.999 7 K CA -0.631 55.533 56.287 -0.204 0.000 0.924 7 K CB 0.537 32.997 32.500 -0.066 0.000 1.028 7 K HN 0.260 nan 8.250 nan 0.000 0.466 8 H N 1.069 120.123 119.070 -0.027 0.000 2.604 8 H HA 0.195 4.751 4.556 -0.000 0.000 0.306 8 H C -0.543 174.791 175.328 0.010 0.000 1.075 8 H CA -0.570 55.470 56.048 -0.014 0.000 1.357 8 H CB 0.549 30.298 29.762 -0.021 0.000 1.426 8 H HN 0.225 nan 8.280 nan 0.000 0.470 9 I N 4.880 125.532 120.570 0.138 0.000 2.281 9 I HA -0.044 4.125 4.170 -0.000 0.000 0.293 9 I C 0.273 176.452 176.117 0.102 0.000 1.085 9 I CA 0.366 61.733 61.300 0.112 0.000 1.257 9 I CB 0.280 38.351 38.000 0.119 0.000 1.430 9 I HN 0.721 nan 8.210 nan 0.000 0.489 10 I N 2.456 123.076 120.570 0.084 0.000 3.300 10 I HA 0.180 4.350 4.170 -0.000 0.000 0.279 10 I C 0.936 177.094 176.117 0.067 0.000 1.172 10 I CA 0.770 62.105 61.300 0.058 0.000 1.431 10 I CB -0.096 37.920 38.000 0.027 0.000 1.240 10 I HN 0.459 nan 8.210 nan 0.000 0.453 11 S N -0.172 115.570 115.700 0.069 0.000 2.588 11 S HA 0.465 4.935 4.470 -0.000 0.000 0.275 11 S C 0.641 175.288 174.600 0.080 0.000 1.130 11 S CA -0.544 57.700 58.200 0.074 0.000 0.855 11 S CB 1.509 64.742 63.200 0.055 0.000 1.116 11 S HN -0.001 nan 8.310 nan 0.000 0.472 12 I N 3.083 123.705 120.570 0.087 0.000 2.546 12 I HA -0.040 4.130 4.170 -0.000 0.000 0.255 12 I C 1.803 177.963 176.117 0.072 0.000 1.163 12 I CA 1.065 62.417 61.300 0.088 0.000 1.457 12 I CB -1.340 36.719 38.000 0.098 0.000 1.092 12 I HN 0.620 nan 8.210 nan 0.000 0.434 13 N N 1.302 120.039 118.700 0.063 0.000 2.149 13 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 13 N C 1.221 176.755 175.510 0.040 0.000 1.019 13 N CA 1.358 54.437 53.050 0.047 0.000 0.857 13 N CB -0.242 38.269 38.487 0.039 0.000 0.997 13 N HN 0.372 nan 8.380 nan 0.000 0.426 14 D N -0.043 120.384 120.400 0.044 0.000 2.347 14 D HA 0.037 4.677 4.640 -0.000 0.000 0.215 14 D C 0.378 176.704 176.300 0.043 0.000 0.976 14 D CA 0.232 54.255 54.000 0.040 0.000 0.884 14 D CB 0.340 41.166 40.800 0.045 0.000 0.915 14 D HN 0.251 nan 8.370 nan 0.000 0.526 15 L N 1.328 122.583 121.223 0.053 0.000 2.307 15 L HA 0.211 4.551 4.340 -0.000 0.000 0.282 15 L C 0.904 177.798 176.870 0.041 0.000 1.051 15 L CA -0.593 54.280 54.840 0.055 0.000 0.804 15 L CB 1.525 43.629 42.059 0.075 0.000 1.197 15 L HN -0.107 nan 8.230 nan 0.000 0.431 16 S N 1.953 117.669 115.700 0.028 0.000 2.669 16 S HA 0.253 4.723 4.470 -0.000 0.000 0.270 16 S C 0.904 175.495 174.600 -0.016 0.000 1.225 16 S CA -0.681 57.518 58.200 -0.002 0.000 0.991 16 S CB 1.499 64.696 63.200 -0.005 0.000 0.987 16 S HN 0.720 nan 8.310 nan 0.000 0.552 17 R N 0.796 121.238 120.500 -0.097 0.000 2.103 17 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 17 R C 1.071 177.337 176.300 -0.055 0.000 1.142 17 R CA 2.506 58.474 56.100 -0.221 0.000 0.960 17 R CB -1.157 28.934 30.300 -0.347 0.000 0.858 17 R HN 0.717 nan 8.270 nan 0.000 0.439 18 D N 0.273 120.660 120.400 -0.022 0.000 2.123 18 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 18 D C 1.342 177.678 176.300 0.060 0.000 0.976 18 D CA 1.362 55.379 54.000 0.028 0.000 0.831 18 D CB -0.403 40.407 40.800 0.017 0.000 0.974 18 D HN 0.316 nan 8.370 nan 0.000 0.469 19 D N 0.315 120.747 120.400 0.054 0.000 2.117 19 D HA -0.085 4.555 4.640 -0.000 0.000 0.197 19 D C 2.334 178.694 176.300 0.100 0.000 0.987 19 D CA 0.431 54.472 54.000 0.069 0.000 0.829 19 D CB -0.281 40.556 40.800 0.061 0.000 0.961 19 D HN 0.229 nan 8.370 nan 0.000 0.460 20 L N 0.772 122.074 121.223 0.132 0.000 2.083 20 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 20 L C 2.115 179.115 176.870 0.218 0.000 1.083 20 L CA 0.763 55.722 54.840 0.199 0.000 0.752 20 L CB -0.364 41.886 42.059 0.319 0.000 0.899 20 L HN -0.005 nan 8.230 nan 0.000 0.433 21 N N 0.166 119.001 118.700 0.225 0.000 2.142 21 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 21 N C 1.810 177.401 175.510 0.136 0.000 1.023 21 N CA 1.055 54.226 53.050 0.201 0.000 0.852 21 N CB -0.278 38.326 38.487 0.194 0.000 0.998 21 N HN 0.164 nan 8.380 nan 0.000 0.424 22 L N 1.010 122.298 121.223 0.107 0.000 2.131 22 L HA -0.044 4.296 4.340 -0.000 0.000 0.210 22 L C 1.896 178.810 176.870 0.074 0.000 1.092 22 L CA 1.176 56.066 54.840 0.082 0.000 0.759 22 L CB -0.363 41.737 42.059 0.069 0.000 0.903 22 L HN -0.114 nan 8.230 nan 0.000 0.435 23 V N -1.045 118.916 119.914 0.078 0.000 2.346 23 V HA -0.201 3.919 4.120 -0.000 0.000 0.244 23 V C 2.426 178.540 176.094 0.035 0.000 1.037 23 V CA 1.259 63.590 62.300 0.051 0.000 1.029 23 V CB -0.483 31.372 31.823 0.053 0.000 0.663 23 V HN 0.314 nan 8.190 nan 0.000 0.454 24 L N 0.564 121.839 121.223 0.086 0.000 2.131 24 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 24 L C 2.543 179.510 176.870 0.162 0.000 1.092 24 L CA 2.164 57.087 54.840 0.138 0.000 0.759 24 L CB -1.248 40.957 42.059 0.244 0.000 0.903 24 L HN 0.302 nan 8.230 nan 0.000 0.435 25 A N -1.436 121.460 122.820 0.126 0.000 1.873 25 A HA -0.172 4.147 4.320 -0.000 0.000 0.215 25 A C 2.346 179.978 177.584 0.079 0.000 1.186 25 A CA 2.073 54.178 52.037 0.112 0.000 0.616 25 A CB -0.989 18.065 19.000 0.089 0.000 0.823 25 A HN 0.406 nan 8.150 nan 0.000 0.442 26 T N 0.631 115.215 114.554 0.050 0.000 2.759 26 T HA -0.104 4.245 4.350 -0.000 0.000 0.269 26 T C 2.130 176.832 174.700 0.003 0.000 1.042 26 T CA 1.679 63.797 62.100 0.029 0.000 1.140 26 T CB -0.446 68.436 68.868 0.024 0.000 0.864 26 T HN 0.594 nan 8.240 nan 0.000 0.455 27 A N 1.230 124.007 122.820 -0.073 0.000 1.969 27 A HA 0.247 4.567 4.320 -0.000 0.000 0.218 27 A C 2.634 180.174 177.584 -0.074 0.000 1.169 27 A CA 1.620 53.538 52.037 -0.199 0.000 0.635 27 A CB -0.958 17.597 19.000 -0.741 0.000 0.810 27 A HN 0.511 nan 8.150 nan 0.000 0.445 28 A N 0.118 123.002 122.820 0.107 0.000 1.902 28 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 28 A C 2.109 179.730 177.584 0.062 0.000 1.181 28 A CA 1.662 53.822 52.037 0.205 0.000 0.623 28 A CB -0.370 18.760 19.000 0.218 0.000 0.818 28 A HN 0.469 nan 8.150 nan 0.000 0.443 29 K N -0.447 119.981 120.400 0.046 0.000 2.148 29 K HA 0.018 4.338 4.320 -0.000 0.000 0.204 29 K C 1.794 178.407 176.600 0.022 0.000 1.050 29 K CA 1.064 57.368 56.287 0.028 0.000 0.942 29 K CB -0.319 32.200 32.500 0.032 0.000 0.724 29 K HN 0.495 nan 8.250 nan 0.000 0.446 30 L N 0.831 122.078 121.223 0.040 0.000 2.179 30 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 30 L C 2.566 179.477 176.870 0.069 0.000 1.096 30 L CA 0.826 55.718 54.840 0.087 0.000 0.779 30 L CB -0.279 41.870 42.059 0.150 0.000 0.922 30 L HN 0.104 nan 8.230 nan 0.000 0.443 31 K N 0.609 120.926 120.400 -0.138 0.000 2.063 31 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 31 K C 2.157 178.616 176.600 -0.235 0.000 1.048 31 K CA 1.410 57.338 56.287 -0.598 0.000 0.928 31 K CB -0.078 31.941 32.500 -0.803 0.000 0.713 31 K HN 0.270 nan 8.250 nan 0.000 0.442 32 A N 1.293 124.045 122.820 -0.114 0.000 1.835 32 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 32 A C 1.087 178.662 177.584 -0.016 0.000 1.199 32 A CA 1.692 53.699 52.037 -0.051 0.000 0.615 32 A CB -0.343 18.643 19.000 -0.023 0.000 0.838 32 A HN 0.584 nan 8.150 nan 0.000 0.444 33 N N 0.008 118.710 118.700 0.004 0.000 2.609 33 N HA 0.238 4.977 4.740 -0.000 0.000 0.268 33 N C -3.320 172.212 175.510 0.036 0.000 1.106 33 N CA -1.389 51.672 53.050 0.019 0.000 0.823 33 N CB 1.838 40.334 38.487 0.014 0.000 1.263 33 N HN 0.147 nan 8.380 nan 0.000 0.533 34 P HA 0.106 nan 4.420 nan 0.000 0.273 34 P C -1.060 176.271 177.300 0.052 0.000 1.250 34 P CA -0.033 63.110 63.100 0.072 0.000 0.793 34 P CB 0.934 32.690 31.700 0.093 0.000 1.011 35 Q N 0.593 120.424 119.800 0.051 0.000 3.090 35 Q HA 0.240 4.580 4.340 -0.000 0.000 0.241 35 Q C -2.185 173.834 176.000 0.031 0.000 0.958 35 Q CA -1.439 54.385 55.803 0.035 0.000 0.715 35 Q CB 1.573 30.331 28.738 0.033 0.000 1.298 35 Q HN 0.357 nan 8.270 nan 0.000 0.468 36 P HA 0.051 nan 4.420 nan 0.000 0.245 36 P C 0.367 177.674 177.300 0.011 0.000 1.212 36 P CA 0.686 63.801 63.100 0.025 0.000 0.774 36 P CB 0.567 32.283 31.700 0.027 0.000 0.999 37 E N -1.744 118.455 120.200 -0.002 0.000 2.715 37 E HA 0.120 4.470 4.350 -0.000 0.000 0.224 37 E C 1.140 177.720 176.600 -0.033 0.000 0.962 37 E CA -0.175 56.208 56.400 -0.029 0.000 1.145 37 E CB -0.032 29.647 29.700 -0.034 0.000 1.083 37 E HN -0.003 nan 8.360 nan 0.000 0.506 38 L N 0.537 121.755 121.223 -0.008 0.000 2.093 38 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 38 L C 1.264 178.135 176.870 0.000 0.000 1.085 38 L CA 1.712 56.552 54.840 0.000 0.000 0.755 38 L CB 0.169 42.237 42.059 0.016 0.000 0.904 38 L HN 0.149 nan 8.230 nan 0.000 0.435 39 L N 0.391 121.614 121.223 0.000 0.000 2.928 39 L HA 0.139 4.479 4.340 -0.000 0.000 0.246 39 L C 0.442 177.303 176.870 -0.016 0.000 1.239 39 L CA -0.375 54.470 54.840 0.008 0.000 1.035 39 L CB -0.403 41.669 42.059 0.022 0.000 1.360 39 L HN 0.244 nan 8.230 nan 0.000 0.529 40 K N -0.935 119.418 120.400 -0.078 0.000 2.414 40 K HA 0.054 4.373 4.320 -0.000 0.000 0.272 40 K C 0.070 176.568 176.600 -0.170 0.000 0.993 40 K CA 0.000 56.182 56.287 -0.174 0.000 0.964 40 K CB 0.262 32.563 32.500 -0.332 0.000 0.925 40 K HN 0.269 nan 8.250 nan 0.000 0.487 41 H N -1.710 117.379 119.070 0.032 0.000 3.641 41 H HA -0.125 4.431 4.556 -0.000 0.000 0.193 41 H C -0.667 174.680 175.328 0.032 0.000 1.013 41 H CA 0.884 56.950 56.048 0.030 0.000 1.212 41 H CB -0.693 29.086 29.762 0.029 0.000 1.089 41 H HN 0.536 nan 8.280 nan 0.000 0.339 42 K N 1.480 121.950 120.400 0.116 0.000 2.110 42 K HA 0.591 4.911 4.320 -0.000 0.000 0.263 42 K C 0.033 176.670 176.600 0.061 0.000 0.975 42 K CA -0.599 55.737 56.287 0.082 0.000 0.895 42 K CB 2.514 35.049 32.500 0.059 0.000 1.060 42 K HN -0.041 nan 8.250 nan 0.000 0.448 43 V N 4.048 123.996 119.914 0.057 0.000 2.540 43 V HA 0.447 4.567 4.120 -0.000 0.000 0.302 43 V C -0.210 175.905 176.094 0.035 0.000 1.035 43 V CA -0.896 61.432 62.300 0.047 0.000 0.873 43 V CB 1.732 33.595 31.823 0.066 0.000 0.992 43 V HN 0.529 nan 8.190 nan 0.000 0.428 44 I N 3.349 123.924 120.570 0.008 0.000 2.465 44 I HA 0.582 4.752 4.170 -0.000 0.000 0.291 44 I C 0.405 176.511 176.117 -0.018 0.000 1.014 44 I CA -0.647 60.648 61.300 -0.007 0.000 1.093 44 I CB 1.892 39.876 38.000 -0.026 0.000 1.267 44 I HN 0.678 nan 8.210 nan 0.000 0.431 45 A N 4.093 126.897 122.820 -0.028 0.000 2.350 45 A HA 0.274 4.594 4.320 -0.000 0.000 0.293 45 A C 0.496 178.002 177.584 -0.130 0.000 1.231 45 A CA -0.096 51.908 52.037 -0.056 0.000 0.883 45 A CB 0.129 19.096 19.000 -0.055 0.000 1.133 45 A HN 0.680 nan 8.150 nan 0.000 0.533 46 S N 2.585 118.211 115.700 -0.123 0.000 3.036 46 S HA 0.238 4.708 4.470 -0.000 0.000 0.301 46 S C -0.191 174.245 174.600 -0.275 0.000 1.205 46 S CA -0.509 57.632 58.200 -0.099 0.000 0.999 46 S CB -1.085 62.109 63.200 -0.011 0.000 1.337 46 S HN 0.688 nan 8.310 nan 0.000 0.515 47 C N 6.111 125.077 119.300 -0.556 0.000 2.116 47 C HA 0.409 4.869 4.460 -0.000 0.000 0.367 47 C C -0.037 174.321 174.990 -1.054 0.000 1.039 47 C CA -0.883 57.395 59.018 -1.233 0.000 1.465 47 C CB -2.121 24.994 27.740 -1.042 0.000 1.783 47 C HN 0.770 nan 8.230 nan 0.000 0.470 48 F N 2.604 122.054 119.950 -0.835 0.000 2.425 48 F HA 0.320 4.847 4.527 -0.000 0.000 0.354 48 F C 1.004 176.702 175.800 -0.170 0.000 1.162 48 F CA -0.874 56.916 58.000 -0.349 0.000 1.250 48 F CB -0.107 38.775 39.000 -0.198 0.000 1.579 48 F HN 0.539 nan 8.300 nan 0.000 0.589 49 F N -0.005 119.943 119.950 -0.003 0.000 2.269 49 F HA -0.103 4.424 4.527 -0.000 0.000 0.301 49 F C 1.400 177.200 175.800 -0.000 0.000 1.082 49 F CA 0.748 58.812 58.000 0.107 0.000 1.360 49 F CB -0.061 38.912 39.000 -0.045 0.000 1.041 49 F HN 0.257 nan 8.300 nan 0.000 0.512 50 E N 0.746 121.049 120.200 0.173 0.000 2.183 50 E HA 0.563 4.912 4.350 -0.000 0.000 0.271 50 E C -0.779 175.939 176.600 0.196 0.000 0.919 50 E CA -0.912 55.559 56.400 0.118 0.000 0.781 50 E CB 1.523 31.261 29.700 0.062 0.000 1.140 50 E HN 0.030 nan 8.360 nan 0.000 0.402 51 A N 3.012 125.929 122.820 0.162 0.000 2.440 51 A HA 0.342 4.662 4.320 -0.000 0.000 0.251 51 A C -0.125 177.558 177.584 0.165 0.000 1.089 51 A CA 0.061 52.194 52.037 0.160 0.000 0.779 51 A CB 0.682 19.737 19.000 0.091 0.000 1.022 51 A HN 0.393 nan 8.150 nan 0.000 0.492 52 S N 1.643 117.430 115.700 0.145 0.000 2.387 52 S HA 0.276 4.746 4.470 -0.000 0.000 0.211 52 S C 0.712 175.282 174.600 -0.051 0.000 1.055 52 S CA 0.032 58.296 58.200 0.106 0.000 1.133 52 S CB 0.193 63.536 63.200 0.238 0.000 1.235 52 S HN 0.706 nan 8.310 nan 0.000 0.425 53 T N 3.768 118.293 114.554 -0.048 0.000 2.746 53 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 53 T C 1.939 176.589 174.700 -0.083 0.000 1.039 53 T CA 1.162 63.204 62.100 -0.095 0.000 1.142 53 T CB -0.141 68.699 68.868 -0.047 0.000 0.866 53 T HN 0.540 nan 8.240 nan 0.000 0.444 54 R N 0.356 120.846 120.500 -0.016 0.000 2.080 54 R HA -0.104 4.236 4.340 -0.000 0.000 0.236 54 R C 2.602 178.913 176.300 0.019 0.000 1.137 54 R CA 1.797 57.904 56.100 0.013 0.000 0.943 54 R CB -0.617 29.716 30.300 0.055 0.000 0.846 54 R HN 0.298 nan 8.270 nan 0.000 0.431 55 T N 0.214 114.809 114.554 0.069 0.000 2.833 55 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 55 T C 1.724 176.456 174.700 0.053 0.000 1.054 55 T CA 1.058 63.255 62.100 0.163 0.000 1.135 55 T CB -0.128 68.968 68.868 0.380 0.000 0.869 55 T HN 0.282 nan 8.240 nan 0.000 0.466 56 R N 0.469 120.769 120.500 -0.335 0.000 2.062 56 R HA 0.089 4.428 4.340 -0.000 0.000 0.229 56 R C 2.333 178.504 176.300 -0.215 0.000 1.128 56 R CA 0.929 56.629 56.100 -0.667 0.000 0.960 56 R CB -0.306 29.414 30.300 -0.967 0.000 0.855 56 R HN 0.343 nan 8.270 nan 0.000 0.432 57 L N -0.063 121.075 121.223 -0.141 0.000 2.083 57 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 57 L C 2.575 179.437 176.870 -0.013 0.000 1.083 57 L CA 1.153 55.958 54.840 -0.059 0.000 0.752 57 L CB -0.458 41.569 42.059 -0.052 0.000 0.899 57 L HN 0.277 nan 8.230 nan 0.000 0.433 58 S N -0.447 115.250 115.700 -0.005 0.000 2.355 58 S HA -0.127 4.342 4.470 -0.000 0.000 0.222 58 S C 1.907 176.496 174.600 -0.018 0.000 1.031 58 S CA 1.002 59.181 58.200 -0.034 0.000 0.993 58 S CB -0.208 62.958 63.200 -0.057 0.000 0.859 58 S HN 0.266 nan 8.310 nan 0.000 0.453 59 F N 1.853 121.796 119.950 -0.011 0.000 2.031 59 F HA -0.167 4.360 4.527 -0.000 0.000 0.295 59 F C 2.816 178.609 175.800 -0.012 0.000 1.133 59 F CA 1.894 59.906 58.000 0.019 0.000 1.188 59 F CB -0.370 38.695 39.000 0.109 0.000 0.974 59 F HN 0.258 nan 8.300 nan 0.000 0.473 60 Q N -0.889 119.028 119.800 0.195 0.000 2.197 60 Q HA -0.207 4.132 4.340 -0.000 0.000 0.207 60 Q C 1.949 178.035 176.000 0.143 0.000 0.984 60 Q CA 1.988 57.852 55.803 0.103 0.000 0.869 60 Q CB -0.522 28.265 28.738 0.081 0.000 0.906 60 Q HN 0.409 nan 8.270 nan 0.000 0.426 61 T N 0.195 114.810 114.554 0.103 0.000 2.857 61 T HA -0.070 4.279 4.350 -0.000 0.000 0.266 61 T C 2.083 176.813 174.700 0.049 0.000 1.048 61 T CA 1.217 63.371 62.100 0.091 0.000 1.139 61 T CB -0.057 68.815 68.868 0.006 0.000 0.874 61 T HN 0.217 nan 8.240 nan 0.000 0.455 62 S N 1.624 117.320 115.700 -0.008 0.000 2.382 62 S HA -0.027 4.443 4.470 -0.000 0.000 0.228 62 S C 2.082 176.688 174.600 0.010 0.000 1.027 62 S CA 1.123 59.297 58.200 -0.044 0.000 0.991 62 S CB -0.366 62.773 63.200 -0.101 0.000 0.823 62 S HN 0.449 nan 8.310 nan 0.000 0.469 63 M N 0.360 119.974 119.600 0.024 0.000 2.175 63 M HA -0.096 4.384 4.480 -0.000 0.000 0.264 63 M C 1.967 178.218 176.300 -0.082 0.000 1.063 63 M CA 1.474 56.751 55.300 -0.039 0.000 1.119 63 M CB -0.547 31.986 32.600 -0.111 0.000 1.377 63 M HN 0.352 nan 8.290 nan 0.000 0.415 64 H N -0.259 118.824 119.070 0.023 0.000 2.428 64 H HA 0.063 4.618 4.556 -0.000 0.000 0.296 64 H C 1.848 177.179 175.328 0.006 0.000 1.062 64 H CA 0.872 56.928 56.048 0.012 0.000 1.350 64 H CB 0.202 29.967 29.762 0.005 0.000 1.403 64 H HN 0.214 nan 8.280 nan 0.000 0.533 65 R N 0.265 120.829 120.500 0.107 0.000 2.307 65 R HA 0.040 4.380 4.340 -0.000 0.000 0.199 65 R C 0.856 177.185 176.300 0.049 0.000 1.000 65 R CA 0.475 56.613 56.100 0.063 0.000 1.023 65 R CB 0.271 30.590 30.300 0.031 0.000 0.908 65 R HN 0.360 nan 8.270 nan 0.000 0.473 66 L N -0.229 121.018 121.223 0.040 0.000 2.700 66 L HA 0.229 4.569 4.340 -0.000 0.000 0.234 66 L C 0.826 177.710 176.870 0.022 0.000 1.156 66 L CA 0.104 54.962 54.840 0.030 0.000 0.946 66 L CB 0.596 42.670 42.059 0.026 0.000 1.216 66 L HN 0.369 nan 8.230 nan 0.000 0.493 67 G N 0.122 108.943 108.800 0.035 0.000 2.157 67 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.248 67 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.248 67 G C 0.337 175.249 174.900 0.020 0.000 0.979 67 G CA 0.093 45.208 45.100 0.025 0.000 0.650 67 G HN 0.474 nan 8.290 nan 0.000 0.529 68 A N -0.064 122.758 122.820 0.003 0.000 2.279 68 A HA 0.849 5.169 4.320 -0.000 0.000 0.303 68 A C 0.727 178.285 177.584 -0.044 0.000 1.108 68 A CA 0.654 52.683 52.037 -0.014 0.000 0.830 68 A CB 0.832 19.817 19.000 -0.026 0.000 1.106 68 A HN 1.006 nan 8.150 nan 0.000 0.493 69 S N -0.682 115.012 115.700 -0.010 0.000 2.610 69 S HA 0.552 5.022 4.470 -0.000 0.000 0.273 69 S C -0.357 174.207 174.600 -0.060 0.000 1.274 69 S CA -0.488 57.714 58.200 0.004 0.000 1.023 69 S CB 1.244 64.474 63.200 0.050 0.000 0.962 69 S HN 0.608 nan 8.310 nan 0.000 0.523 70 V N 2.435 122.321 119.914 -0.047 0.000 2.638 70 V HA 0.653 4.773 4.120 -0.000 0.000 0.306 70 V C -0.329 175.776 176.094 0.019 0.000 1.052 70 V CA -0.740 61.528 62.300 -0.052 0.000 0.885 70 V CB 1.581 33.323 31.823 -0.135 0.000 0.999 70 V HN 0.787 nan 8.190 nan 0.000 0.424 71 V N 1.077 121.004 119.914 0.023 0.000 3.074 71 V HA 1.161 5.281 4.120 -0.000 0.000 0.314 71 V C 0.194 176.305 176.094 0.028 0.000 1.117 71 V CA 0.048 62.378 62.300 0.051 0.000 1.014 71 V CB 1.415 33.288 31.823 0.084 0.000 1.057 71 V HN 1.417 nan 8.190 nan 0.000 0.438 72 G N 0.860 109.691 108.800 0.053 0.000 2.367 72 G HA2 0.631 4.591 3.960 -0.000 0.000 0.272 72 G HA3 0.631 4.591 3.960 -0.000 0.000 0.272 72 G C -1.523 173.428 174.900 0.085 0.000 1.271 72 G CA 0.062 45.133 45.100 -0.049 0.000 0.893 72 G HN 2.141 nan 8.290 nan 0.000 0.485 73 F N -1.714 118.217 119.950 -0.031 0.000 2.807 73 F HA 0.783 5.310 4.527 -0.000 0.000 0.316 73 F C -0.483 175.313 175.800 -0.007 0.000 1.162 73 F CA -0.766 57.213 58.000 -0.036 0.000 0.910 73 F CB 1.545 40.501 39.000 -0.075 0.000 1.314 73 F HN 1.016 nan 8.300 nan 0.000 0.454 74 S N 0.419 116.267 115.700 0.247 0.000 2.652 74 S HA 0.348 4.818 4.470 -0.000 0.000 0.252 74 S C -0.843 173.887 174.600 0.216 0.000 1.219 74 S CA -0.568 57.746 58.200 0.190 0.000 1.151 74 S CB 1.190 64.442 63.200 0.087 0.000 1.080 74 S HN 0.821 nan 8.310 nan 0.000 0.481 75 D N 2.818 123.381 120.400 0.272 0.000 2.130 75 D HA 0.241 4.881 4.640 -0.000 0.000 0.292 75 D C 1.404 177.777 176.300 0.122 0.000 1.146 75 D CA 1.341 55.451 54.000 0.184 0.000 0.883 75 D CB -0.189 40.750 40.800 0.232 0.000 0.936 75 D HN 0.465 nan 8.370 nan 0.000 0.298 76 S N -1.751 114.010 115.700 0.102 0.000 1.728 76 S HA -0.365 4.105 4.470 -0.000 0.000 0.226 76 S C 1.445 176.069 174.600 0.040 0.000 0.868 76 S CA 2.131 60.367 58.200 0.060 0.000 1.531 76 S CB -1.879 61.359 63.200 0.063 0.000 2.005 76 S HN 0.681 nan 8.310 nan 0.000 0.534 77 A N 1.287 124.132 122.820 0.043 0.000 1.839 77 A HA 0.452 4.772 4.320 -0.000 0.000 0.213 77 A C 0.714 178.312 177.584 0.024 0.000 1.274 77 A CA 1.876 53.930 52.037 0.028 0.000 0.608 77 A CB -0.231 18.787 19.000 0.029 0.000 0.920 77 A HN 0.770 nan 8.150 nan 0.000 0.465 78 N N -4.634 114.081 118.700 0.026 0.000 4.059 78 N HA 0.288 5.028 4.740 -0.000 0.000 0.212 78 N C -0.331 175.183 175.510 0.007 0.000 1.159 78 N CA 0.464 53.522 53.050 0.012 0.000 0.967 78 N CB 0.571 39.057 38.487 -0.001 0.000 1.589 78 N HN 0.342 nan 8.380 nan 0.000 0.549 79 T N -0.817 113.723 114.554 -0.023 0.000 2.614 79 T HA 0.330 4.680 4.350 -0.000 0.000 0.163 79 T C 0.577 175.230 174.700 -0.078 0.000 0.806 79 T CA 0.763 62.830 62.100 -0.056 0.000 1.020 79 T CB -0.365 68.431 68.868 -0.120 0.000 2.539 79 T HN 0.662 nan 8.240 nan 0.000 0.380 80 S N 0.125 115.747 115.700 -0.131 0.000 3.101 80 S HA 0.494 4.964 4.470 -0.000 0.000 0.252 80 S C -0.590 173.950 174.600 -0.099 0.000 0.920 80 S CA -0.645 57.499 58.200 -0.093 0.000 1.158 80 S CB -0.621 62.530 63.200 -0.082 0.000 1.125 80 S HN 0.284 nan 8.310 nan 0.000 0.608 81 L N 0.923 122.079 121.223 -0.112 0.000 2.313 81 L HA 0.893 5.233 4.340 -0.000 0.000 0.268 81 L C 1.283 178.157 176.870 0.007 0.000 1.010 81 L CA 0.099 54.898 54.840 -0.067 0.000 0.814 81 L CB 0.714 42.698 42.059 -0.125 0.000 1.304 81 L HN 0.301 nan 8.230 nan 0.000 0.441 82 G N 0.277 109.088 108.800 0.018 0.000 2.225 82 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.267 82 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.267 82 G C -0.074 174.812 174.900 -0.024 0.000 1.024 82 G CA 0.548 45.643 45.100 -0.009 0.000 0.784 82 G HN 0.515 nan 8.290 nan 0.000 0.507 83 K N -0.526 119.859 120.400 -0.024 0.000 2.400 83 K HA 0.692 5.012 4.320 -0.000 0.000 0.246 83 K C 0.690 177.274 176.600 -0.027 0.000 0.995 83 K CA -1.122 55.150 56.287 -0.025 0.000 0.840 83 K CB 0.744 33.230 32.500 -0.023 0.000 1.293 83 K HN -0.053 nan 8.250 nan 0.000 0.445 84 K N 1.668 122.053 120.400 -0.025 0.000 3.834 84 K HA -0.273 4.046 4.320 -0.000 0.000 0.276 84 K C 0.552 177.136 176.600 -0.026 0.000 0.850 84 K CA 1.355 57.628 56.287 -0.023 0.000 0.704 84 K CB -1.649 30.839 32.500 -0.021 0.000 1.644 84 K HN 1.014 nan 8.250 nan 0.000 0.440 85 G N 0.581 109.363 108.800 -0.030 0.000 4.365 85 G HA2 -0.384 3.575 3.960 -0.000 0.000 0.214 85 G HA3 -0.384 3.575 3.960 -0.000 0.000 0.214 85 G C -0.058 174.816 174.900 -0.043 0.000 1.450 85 G CA 0.327 45.407 45.100 -0.034 0.000 0.937 85 G HN 0.491 nan 8.290 nan 0.000 0.625 86 E N 3.258 123.435 120.200 -0.040 0.000 3.298 86 E HA 0.251 4.601 4.350 -0.000 0.000 0.224 86 E C 1.218 177.782 176.600 -0.061 0.000 1.033 86 E CA 1.070 57.443 56.400 -0.045 0.000 0.929 86 E CB -0.871 28.809 29.700 -0.034 0.000 0.920 86 E HN 0.956 nan 8.360 nan 0.000 0.564 87 T N 1.466 115.968 114.554 -0.086 0.000 2.860 87 T HA 0.081 4.431 4.350 -0.000 0.000 0.299 87 T C 1.319 175.927 174.700 -0.155 0.000 1.045 87 T CA -0.422 61.603 62.100 -0.126 0.000 1.071 87 T CB 0.863 69.636 68.868 -0.158 0.000 0.985 87 T HN 0.434 nan 8.240 nan 0.000 0.537 88 L N 2.418 123.522 121.223 -0.197 0.000 2.042 88 L HA 0.053 4.393 4.340 -0.000 0.000 0.210 88 L C 2.779 179.471 176.870 -0.297 0.000 1.076 88 L CA 2.409 57.112 54.840 -0.228 0.000 0.749 88 L CB -1.388 40.481 42.059 -0.316 0.000 0.893 88 L HN 0.959 nan 8.230 nan 0.000 0.432 89 A N -0.873 121.631 122.820 -0.526 0.000 1.908 89 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 89 A C 2.000 179.268 177.584 -0.526 0.000 1.181 89 A CA 2.100 53.513 52.037 -1.039 0.000 0.627 89 A CB -0.909 17.135 19.000 -1.593 0.000 0.818 89 A HN 0.524 nan 8.150 nan 0.000 0.445 90 D N -0.975 119.247 120.400 -0.297 0.000 2.144 90 D HA -0.056 4.584 4.640 -0.000 0.000 0.200 90 D C 2.066 178.328 176.300 -0.064 0.000 0.978 90 D CA 1.649 55.573 54.000 -0.126 0.000 0.833 90 D CB -0.411 40.333 40.800 -0.092 0.000 0.961 90 D HN 0.409 nan 8.370 nan 0.000 0.470 91 T N 0.869 115.393 114.554 -0.051 0.000 2.708 91 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 91 T C 1.862 176.576 174.700 0.024 0.000 1.037 91 T CA 0.530 62.643 62.100 0.021 0.000 1.146 91 T CB -0.050 68.885 68.868 0.113 0.000 0.865 91 T HN 0.079 nan 8.240 nan 0.000 0.435 92 I N 1.615 122.203 120.570 0.031 0.000 2.286 92 I HA -0.076 4.094 4.170 -0.000 0.000 0.248 92 I C 2.495 178.636 176.117 0.040 0.000 1.115 92 I CA 1.173 62.506 61.300 0.055 0.000 1.392 92 I CB -1.359 36.700 38.000 0.097 0.000 1.065 92 I HN 0.168 nan 8.210 nan 0.000 0.418 93 S N 0.223 115.959 115.700 0.060 0.000 2.474 93 S HA -0.050 4.420 4.470 -0.000 0.000 0.235 93 S C 2.105 176.696 174.600 -0.017 0.000 0.997 93 S CA 0.604 58.841 58.200 0.061 0.000 0.949 93 S CB 0.048 63.312 63.200 0.107 0.000 0.766 93 S HN 0.249 nan 8.310 nan 0.000 0.517 94 V N 1.340 121.214 119.914 -0.066 0.000 2.436 94 V HA 0.063 4.183 4.120 -0.000 0.000 0.240 94 V C 2.016 177.857 176.094 -0.422 0.000 1.040 94 V CA 0.786 63.004 62.300 -0.137 0.000 1.052 94 V CB -0.441 31.340 31.823 -0.070 0.000 0.707 94 V HN 0.403 nan 8.190 nan 0.000 0.469 95 I N 1.631 121.944 120.570 -0.428 0.000 2.194 95 I HA -0.251 3.919 4.170 -0.000 0.000 0.246 95 I C 2.303 178.149 176.117 -0.450 0.000 1.093 95 I CA 2.146 63.081 61.300 -0.608 0.000 1.355 95 I CB -0.405 37.478 38.000 -0.195 0.000 1.046 95 I HN 0.496 nan 8.210 nan 0.000 0.413 96 S N -1.531 114.047 115.700 -0.203 0.000 2.720 96 S HA -0.029 4.441 4.470 -0.000 0.000 0.222 96 S C 1.407 175.969 174.600 -0.064 0.000 0.958 96 S CA 0.482 58.627 58.200 -0.092 0.000 0.943 96 S CB -0.222 62.964 63.200 -0.024 0.000 0.779 96 S HN 0.282 nan 8.310 nan 0.000 0.526 97 T N 0.811 115.291 114.554 -0.124 0.000 3.086 97 T HA 0.329 4.679 4.350 -0.000 0.000 0.250 97 T C 0.237 175.059 174.700 0.203 0.000 1.074 97 T CA 0.114 62.227 62.100 0.022 0.000 0.988 97 T CB -0.095 68.772 68.868 -0.001 0.000 0.988 97 T HN 0.785 nan 8.240 nan 0.000 0.530 98 Y N -0.692 119.628 120.300 0.034 0.000 2.550 98 Y HA 0.399 4.949 4.550 -0.000 0.000 0.275 98 Y C 0.862 176.778 175.900 0.028 0.000 1.148 98 Y CA -0.871 57.247 58.100 0.030 0.000 1.200 98 Y CB 0.279 38.758 38.460 0.031 0.000 1.299 98 Y HN -0.007 nan 8.280 nan 0.000 0.509 99 V N -1.117 118.906 119.914 0.183 0.000 3.109 99 V HA 0.387 4.507 4.120 -0.000 0.000 0.317 99 V C -0.002 176.131 176.094 0.065 0.000 1.074 99 V CA -0.539 61.828 62.300 0.111 0.000 1.033 99 V CB 1.850 33.717 31.823 0.074 0.000 1.111 99 V HN 0.129 nan 8.190 nan 0.000 0.458 100 D N 0.882 121.313 120.400 0.052 0.000 2.388 100 D HA 0.440 5.080 4.640 -0.000 0.000 0.208 100 D C 0.538 176.851 176.300 0.021 0.000 1.035 100 D CA 1.308 55.331 54.000 0.038 0.000 0.875 100 D CB 1.374 42.203 40.800 0.048 0.000 0.984 100 D HN 0.925 nan 8.370 nan 0.000 0.508 101 A N 0.631 123.460 122.820 0.016 0.000 2.547 101 A HA 0.598 4.917 4.320 -0.000 0.000 0.297 101 A C -1.334 176.242 177.584 -0.015 0.000 1.056 101 A CA -0.569 51.471 52.037 0.006 0.000 0.688 101 A CB 1.282 20.289 19.000 0.012 0.000 1.282 101 A HN 0.001 nan 8.150 nan 0.000 0.400 102 I N 2.164 122.720 120.570 -0.023 0.000 2.339 102 I HA 0.403 4.573 4.170 -0.000 0.000 0.290 102 I C -0.651 175.392 176.117 -0.124 0.000 0.994 102 I CA -0.850 60.411 61.300 -0.064 0.000 1.191 102 I CB 1.791 39.771 38.000 -0.033 0.000 1.343 102 I HN 0.330 nan 8.210 nan 0.000 0.458 103 V N 7.866 127.648 119.914 -0.220 0.000 2.394 103 V HA 0.524 4.643 4.120 -0.000 0.000 0.282 103 V C 0.064 175.888 176.094 -0.451 0.000 1.031 103 V CA -0.439 61.627 62.300 -0.391 0.000 0.881 103 V CB 1.395 32.856 31.823 -0.603 0.000 0.982 103 V HN 0.754 nan 8.190 nan 0.000 0.451 104 M N 4.352 123.680 119.600 -0.454 0.000 2.484 104 M HA 0.730 5.210 4.480 -0.000 0.000 0.289 104 M C -1.105 174.886 176.300 -0.516 0.000 1.206 104 M CA -0.827 54.197 55.300 -0.460 0.000 0.892 104 M CB 2.707 35.256 32.600 -0.085 0.000 1.712 104 M HN 0.438 nan 8.290 nan 0.000 0.462 105 R N 1.419 121.564 120.500 -0.592 0.000 2.480 105 R HA 0.584 4.923 4.340 -0.000 0.000 0.306 105 R C -1.970 174.352 176.300 0.036 0.000 0.958 105 R CA -0.472 55.418 56.100 -0.350 0.000 0.861 105 R CB 1.602 31.630 30.300 -0.455 0.000 1.171 105 R HN 0.992 nan 8.270 nan 0.000 0.445 106 H N 3.814 122.864 119.070 -0.033 0.000 2.851 106 H HA 0.336 4.892 4.556 -0.000 0.000 0.372 106 H C -1.852 173.455 175.328 -0.035 0.000 1.158 106 H CA -1.889 54.153 56.048 -0.009 0.000 1.159 106 H CB 2.518 32.207 29.762 -0.122 0.000 1.757 106 H HN 0.365 nan 8.280 nan 0.000 0.546 107 P HA -0.073 nan 4.420 nan 0.000 0.239 107 P C -0.343 177.019 177.300 0.103 0.000 1.184 107 P CA 0.731 63.835 63.100 0.007 0.000 0.760 107 P CB 0.606 32.264 31.700 -0.070 0.000 0.884 108 Q N 0.051 120.015 119.800 0.273 0.000 2.342 108 Q HA 0.284 4.624 4.340 -0.000 0.000 0.267 108 Q C -0.716 175.299 176.000 0.025 0.000 1.038 108 Q CA -0.727 55.146 55.803 0.116 0.000 0.832 108 Q CB 1.683 30.480 28.738 0.097 0.000 1.323 108 Q HN -0.125 nan 8.270 nan 0.000 0.448 109 E N 0.249 120.447 120.200 -0.003 0.000 2.324 109 E HA 0.348 4.698 4.350 -0.000 0.000 0.271 109 E C 0.580 177.149 176.600 -0.052 0.000 1.028 109 E CA 1.182 57.571 56.400 -0.018 0.000 0.890 109 E CB 0.779 30.474 29.700 -0.008 0.000 1.004 109 E HN 0.833 nan 8.360 nan 0.000 0.431 110 G N 2.271 111.034 108.800 -0.062 0.000 2.218 110 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.216 110 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.216 110 G C 1.216 176.040 174.900 -0.126 0.000 0.994 110 G CA 0.375 45.428 45.100 -0.079 0.000 0.637 110 G HN 0.646 nan 8.290 nan 0.000 0.505 111 A N 0.824 123.520 122.820 -0.206 0.000 1.917 111 A HA 0.270 4.589 4.320 -0.000 0.000 0.219 111 A C 2.834 180.288 177.584 -0.216 0.000 1.182 111 A CA 3.163 54.994 52.037 -0.344 0.000 0.633 111 A CB -0.931 17.659 19.000 -0.683 0.000 0.819 111 A HN 1.844 nan 8.150 nan 0.000 0.448 112 A N -0.513 122.226 122.820 -0.135 0.000 1.933 112 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 112 A C 2.164 179.686 177.584 -0.103 0.000 1.175 112 A CA 2.096 54.075 52.037 -0.095 0.000 0.628 112 A CB -0.400 18.564 19.000 -0.061 0.000 0.814 112 A HN 0.477 nan 8.150 nan 0.000 0.444 113 R N 0.089 120.534 120.500 -0.091 0.000 2.092 113 R HA 0.010 4.350 4.340 -0.000 0.000 0.231 113 R C 1.887 178.140 176.300 -0.079 0.000 1.119 113 R CA 1.750 57.798 56.100 -0.087 0.000 0.970 113 R CB -0.990 29.274 30.300 -0.060 0.000 0.864 113 R HN 0.502 nan 8.270 nan 0.000 0.440 114 L N -0.252 120.937 121.223 -0.056 0.000 2.109 114 L HA 0.076 4.416 4.340 -0.000 0.000 0.207 114 L C 2.099 179.050 176.870 0.136 0.000 1.086 114 L CA 1.610 56.472 54.840 0.038 0.000 0.760 114 L CB -0.503 41.559 42.059 0.005 0.000 0.910 114 L HN 0.270 nan 8.230 nan 0.000 0.437 115 A N -0.788 122.052 122.820 0.033 0.000 1.908 115 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 115 A C 2.273 179.861 177.584 0.007 0.000 1.181 115 A CA 2.406 54.486 52.037 0.072 0.000 0.627 115 A CB -1.291 17.700 19.000 -0.014 0.000 0.818 115 A HN 0.483 nan 8.150 nan 0.000 0.445 116 T N -0.166 114.280 114.554 -0.180 0.000 2.822 116 T HA -0.162 4.188 4.350 -0.000 0.000 0.270 116 T C 1.513 176.048 174.700 -0.276 0.000 1.064 116 T CA 1.879 63.734 62.100 -0.408 0.000 1.131 116 T CB -0.297 68.263 68.868 -0.514 0.000 0.858 116 T HN 0.713 nan 8.240 nan 0.000 0.483 117 E N -0.861 119.178 120.200 -0.268 0.000 2.481 117 E HA 0.072 4.422 4.350 -0.000 0.000 0.195 117 E C 0.925 176.989 176.600 -0.892 0.000 1.047 117 E CA 0.457 56.552 56.400 -0.509 0.000 0.867 117 E CB 0.124 29.490 29.700 -0.557 0.000 0.858 117 E HN 0.547 nan 8.360 nan 0.000 0.513 118 F N -1.001 118.909 119.950 -0.066 0.000 2.740 118 F HA 0.047 4.574 4.527 -0.000 0.000 0.304 118 F C 2.328 178.109 175.800 -0.032 0.000 1.098 118 F CA 0.236 58.209 58.000 -0.046 0.000 1.258 118 F CB 0.208 39.178 39.000 -0.052 0.000 1.061 118 F HN -0.053 nan 8.300 nan 0.000 0.598 119 S N -0.349 115.368 115.700 0.028 0.000 2.447 119 S HA 0.211 4.680 4.470 -0.000 0.000 0.233 119 S C 1.878 176.495 174.600 0.028 0.000 1.006 119 S CA 0.785 59.010 58.200 0.043 0.000 0.957 119 S CB -0.794 62.442 63.200 0.059 0.000 0.773 119 S HN 0.606 nan 8.310 nan 0.000 0.507 120 G N 2.486 111.286 108.800 -0.000 0.000 2.595 120 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.297 120 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.297 120 G C 0.393 175.310 174.900 0.028 0.000 1.181 120 G CA 0.408 45.506 45.100 -0.004 0.000 0.963 120 G HN 0.531 nan 8.290 nan 0.000 0.541 121 N N 0.051 118.755 118.700 0.006 0.000 2.214 121 N HA 0.447 5.187 4.740 -0.000 0.000 0.214 121 N C -0.101 175.387 175.510 -0.037 0.000 1.132 121 N CA 0.282 53.314 53.050 -0.029 0.000 0.856 121 N CB 0.939 39.401 38.487 -0.041 0.000 1.020 121 N HN 0.421 nan 8.380 nan 0.000 0.509 122 V N 2.192 122.116 119.914 0.018 0.000 2.465 122 V HA 0.324 4.444 4.120 -0.000 0.000 0.279 122 V C -2.069 174.064 176.094 0.064 0.000 1.045 122 V CA -1.864 60.446 62.300 0.016 0.000 0.938 122 V CB 1.460 33.298 31.823 0.025 0.000 0.986 122 V HN 0.022 nan 8.190 nan 0.000 0.467 123 P HA 0.170 nan 4.420 nan 0.000 0.268 123 P C -0.887 176.531 177.300 0.197 0.000 1.205 123 P CA 0.015 63.166 63.100 0.085 0.000 0.771 123 P CB 0.638 32.312 31.700 -0.045 0.000 0.858 124 V N 4.905 125.007 119.914 0.313 0.000 2.444 124 V HA 0.275 4.394 4.120 -0.000 0.000 0.294 124 V C -0.209 175.928 176.094 0.072 0.000 1.022 124 V CA -0.604 61.745 62.300 0.081 0.000 0.850 124 V CB 1.408 33.203 31.823 -0.046 0.000 0.992 124 V HN 0.371 nan 8.190 nan 0.000 0.426 125 L N 4.149 125.383 121.223 0.020 0.000 2.309 125 L HA 0.528 4.867 4.340 -0.000 0.000 0.282 125 L C 0.025 176.888 176.870 -0.013 0.000 1.036 125 L CA -0.265 54.602 54.840 0.044 0.000 0.806 125 L CB 1.683 43.781 42.059 0.064 0.000 1.220 125 L HN 0.611 nan 8.230 nan 0.000 0.429 126 N N 1.800 120.533 118.700 0.055 0.000 2.426 126 N HA 0.338 5.078 4.740 -0.000 0.000 0.257 126 N C 0.350 175.928 175.510 0.112 0.000 1.002 126 N CA -0.192 52.876 53.050 0.029 0.000 0.942 126 N CB 1.808 40.324 38.487 0.048 0.000 1.112 126 N HN 0.684 nan 8.380 nan 0.000 0.499 127 A N 2.282 125.094 122.820 -0.014 0.000 2.218 127 A HA 0.453 4.773 4.320 -0.000 0.000 0.209 127 A C 0.736 178.289 177.584 -0.052 0.000 1.168 127 A CA 0.559 52.673 52.037 0.130 0.000 0.804 127 A CB -0.347 18.585 19.000 -0.112 0.000 0.834 127 A HN 0.787 nan 8.150 nan 0.000 0.482 128 G N 0.856 109.567 108.800 -0.149 0.000 1.950 128 G HA2 0.389 4.349 3.960 -0.000 0.000 0.231 128 G HA3 0.389 4.349 3.960 -0.000 0.000 0.231 128 G C -1.808 173.029 174.900 -0.104 0.000 1.685 128 G CA -0.152 44.786 45.100 -0.270 0.000 0.922 128 G HN 0.270 nan 8.290 nan 0.000 0.717 129 D N 1.921 122.293 120.400 -0.047 0.000 2.432 129 D HA 0.557 5.197 4.640 -0.000 0.000 0.265 129 D C 1.117 177.422 176.300 0.007 0.000 1.160 129 D CA 0.299 54.294 54.000 -0.009 0.000 0.911 129 D CB 0.644 41.433 40.800 -0.020 0.000 1.052 129 D HN 1.681 nan 8.370 nan 0.000 0.508 130 G N 2.428 111.237 108.800 0.015 0.000 2.564 130 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.273 130 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.273 130 G C 0.743 175.659 174.900 0.027 0.000 1.242 130 G CA 0.380 45.493 45.100 0.022 0.000 0.951 130 G HN 1.070 nan 8.290 nan 0.000 0.564 131 S N 0.635 116.360 115.700 0.041 0.000 2.851 131 S HA 0.125 4.595 4.470 -0.000 0.000 0.227 131 S C 1.272 175.922 174.600 0.083 0.000 0.958 131 S CA 1.217 59.458 58.200 0.069 0.000 0.990 131 S CB 0.108 63.361 63.200 0.088 0.000 0.790 131 S HN 0.840 nan 8.310 nan 0.000 0.509 132 N N 1.040 119.777 118.700 0.062 0.000 2.426 132 N HA 0.141 4.881 4.740 -0.000 0.000 0.205 132 N C 0.228 175.792 175.510 0.090 0.000 1.040 132 N CA 0.832 53.922 53.050 0.066 0.000 0.990 132 N CB 0.248 38.755 38.487 0.034 0.000 1.215 132 N HN 0.273 nan 8.380 nan 0.000 0.491 133 Q N -1.111 118.739 119.800 0.084 0.000 2.544 133 Q HA 0.243 4.583 4.340 -0.000 0.000 0.291 133 Q C -1.203 174.894 176.000 0.162 0.000 1.068 133 Q CA -0.472 55.405 55.803 0.123 0.000 0.785 133 Q CB 1.687 30.485 28.738 0.100 0.000 1.481 133 Q HN 0.598 nan 8.270 nan 0.000 0.430 134 H N 0.515 119.640 119.070 0.091 0.000 3.225 134 H HA 0.122 4.677 4.556 -0.000 0.000 0.205 134 H C -1.743 173.658 175.328 0.121 0.000 1.314 134 H CA -1.341 54.774 56.048 0.112 0.000 1.336 134 H CB 0.911 30.743 29.762 0.116 0.000 2.276 134 H HN 0.283 nan 8.280 nan 0.000 0.535 135 P HA -0.213 nan 4.420 nan 0.000 0.217 135 P C 1.586 178.954 177.300 0.114 0.000 1.148 135 P CA 1.388 64.579 63.100 0.151 0.000 0.834 135 P CB 0.277 32.062 31.700 0.142 0.000 0.783 136 T N -1.113 113.526 114.554 0.143 0.000 2.777 136 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 136 T C 2.064 176.730 174.700 -0.058 0.000 1.040 136 T CA 1.702 63.843 62.100 0.067 0.000 1.141 136 T CB -0.460 68.549 68.868 0.235 0.000 0.868 136 T HN 0.018 nan 8.240 nan 0.000 0.444 137 Q N 0.503 120.162 119.800 -0.235 0.000 2.079 137 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 137 Q C 2.228 178.200 176.000 -0.046 0.000 0.974 137 Q CA 2.303 57.950 55.803 -0.260 0.000 0.840 137 Q CB -0.798 27.569 28.738 -0.618 0.000 0.898 137 Q HN 0.530 nan 8.270 nan 0.000 0.430 138 T N 0.793 115.345 114.554 -0.002 0.000 2.788 138 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 138 T C 1.740 176.493 174.700 0.087 0.000 1.044 138 T CA 1.271 63.408 62.100 0.062 0.000 1.139 138 T CB -0.234 68.679 68.868 0.074 0.000 0.867 138 T HN 0.203 nan 8.240 nan 0.000 0.454 139 L N 0.839 122.107 121.223 0.074 0.000 2.056 139 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 139 L C 2.470 179.406 176.870 0.110 0.000 1.078 139 L CA 1.030 55.922 54.840 0.087 0.000 0.749 139 L CB -0.703 41.388 42.059 0.053 0.000 0.901 139 L HN 0.315 nan 8.230 nan 0.000 0.433 140 L N -2.686 118.588 121.223 0.085 0.000 2.131 140 L HA -0.123 4.216 4.340 -0.000 0.000 0.210 140 L C 1.845 178.855 176.870 0.233 0.000 1.092 140 L CA 1.664 56.599 54.840 0.158 0.000 0.759 140 L CB -0.941 41.170 42.059 0.088 0.000 0.903 140 L HN 0.091 nan 8.230 nan 0.000 0.435 141 D N 0.625 121.143 120.400 0.196 0.000 2.117 141 D HA -0.099 4.541 4.640 -0.000 0.000 0.198 141 D C 2.416 178.834 176.300 0.197 0.000 0.982 141 D CA 1.533 55.674 54.000 0.235 0.000 0.828 141 D CB -0.187 40.777 40.800 0.273 0.000 0.967 141 D HN 0.412 nan 8.370 nan 0.000 0.464 142 L N -0.113 121.209 121.223 0.164 0.000 2.046 142 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 142 L C 2.432 179.393 176.870 0.152 0.000 1.077 142 L CA 0.787 55.694 54.840 0.112 0.000 0.747 142 L CB -0.374 41.743 42.059 0.098 0.000 0.896 142 L HN -0.020 nan 8.230 nan 0.000 0.432 143 F N 0.621 120.603 119.950 0.053 0.000 2.171 143 F HA -0.255 4.271 4.527 -0.000 0.000 0.300 143 F C 2.436 178.286 175.800 0.082 0.000 1.090 143 F CA 1.809 59.846 58.000 0.062 0.000 1.293 143 F CB -0.066 38.989 39.000 0.091 0.000 1.013 143 F HN -0.030 nan 8.300 nan 0.000 0.486 144 T N 1.234 115.867 114.554 0.132 0.000 2.788 144 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 144 T C 1.958 176.649 174.700 -0.015 0.000 1.044 144 T CA 1.772 63.914 62.100 0.070 0.000 1.139 144 T CB -0.354 68.652 68.868 0.230 0.000 0.867 144 T HN 0.280 nan 8.240 nan 0.000 0.454 145 I N 0.830 121.401 120.570 0.002 0.000 2.286 145 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 145 I C 2.814 178.858 176.117 -0.122 0.000 1.104 145 I CA 1.182 62.453 61.300 -0.049 0.000 1.397 145 I CB -0.395 37.593 38.000 -0.020 0.000 1.072 145 I HN 0.254 nan 8.210 nan 0.000 0.417 146 Q N 0.929 120.647 119.800 -0.137 0.000 2.046 146 Q HA -0.304 4.035 4.340 -0.000 0.000 0.200 146 Q C 2.253 178.126 176.000 -0.212 0.000 0.975 146 Q CA 1.828 57.535 55.803 -0.159 0.000 0.836 146 Q CB -0.048 28.622 28.738 -0.112 0.000 0.896 146 Q HN 0.366 nan 8.270 nan 0.000 0.428 147 Q N -0.149 119.450 119.800 -0.334 0.000 2.096 147 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 147 Q C 1.761 177.612 176.000 -0.248 0.000 0.982 147 Q CA 2.621 58.211 55.803 -0.356 0.000 0.850 147 Q CB -0.189 28.226 28.738 -0.538 0.000 0.901 147 Q HN 0.613 nan 8.270 nan 0.000 0.422 148 T N -3.099 111.303 114.554 -0.253 0.000 3.040 148 T HA 0.113 4.463 4.350 -0.000 0.000 0.252 148 T C 1.183 175.733 174.700 -0.249 0.000 1.064 148 T CA 0.450 62.358 62.100 -0.320 0.000 1.110 148 T CB 0.054 68.635 68.868 -0.478 0.000 0.921 148 T HN 0.145 nan 8.240 nan 0.000 0.480 149 E N 0.911 120.998 120.200 -0.189 0.000 2.460 149 E HA 0.296 4.646 4.350 -0.000 0.000 0.200 149 E C 1.846 178.371 176.600 -0.125 0.000 1.011 149 E CA 0.687 56.998 56.400 -0.148 0.000 0.912 149 E CB 0.171 29.799 29.700 -0.119 0.000 0.953 149 E HN 0.652 nan 8.360 nan 0.000 0.494 150 G N 2.391 111.114 108.800 -0.128 0.000 2.284 150 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.247 150 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.247 150 G C 0.547 175.396 174.900 -0.085 0.000 1.012 150 G CA 0.687 45.727 45.100 -0.100 0.000 0.618 150 G HN 0.308 nan 8.290 nan 0.000 0.521 151 R N -0.928 119.516 120.500 -0.093 0.000 2.855 151 R HA 0.788 5.127 4.340 -0.000 0.000 0.266 151 R C -0.232 175.984 176.300 -0.140 0.000 1.034 151 R CA -0.973 55.073 56.100 -0.090 0.000 0.944 151 R CB 0.771 31.039 30.300 -0.053 0.000 1.219 151 R HN 0.335 nan 8.270 nan 0.000 0.474 152 L N 0.389 121.494 121.223 -0.198 0.000 2.766 152 L HA 0.353 4.692 4.340 -0.000 0.000 0.242 152 L C -0.884 175.873 176.870 -0.188 0.000 1.136 152 L CA 0.568 55.188 54.840 -0.368 0.000 0.933 152 L CB -0.147 41.369 42.059 -0.905 0.000 1.241 152 L HN 0.684 nan 8.230 nan 0.000 0.522 153 D N -1.536 118.845 120.400 -0.032 0.000 2.340 153 D HA 0.363 5.003 4.640 -0.000 0.000 0.243 153 D C -0.070 176.248 176.300 0.030 0.000 0.988 153 D CA -0.618 53.424 54.000 0.071 0.000 0.959 153 D CB 0.547 41.419 40.800 0.119 0.000 1.226 153 D HN -0.102 nan 8.370 nan 0.000 0.509 154 N N -0.356 118.373 118.700 0.048 0.000 2.705 154 N HA -0.187 4.553 4.740 -0.000 0.000 0.255 154 N C -1.357 174.185 175.510 0.054 0.000 1.008 154 N CA 0.333 53.412 53.050 0.047 0.000 0.742 154 N CB -0.926 37.583 38.487 0.037 0.000 0.906 154 N HN 0.336 nan 8.380 nan 0.000 0.541 155 L N -0.111 121.134 121.223 0.037 0.000 2.332 155 L HA 0.502 4.842 4.340 -0.000 0.000 0.269 155 L C 0.098 177.043 176.870 0.124 0.000 1.016 155 L CA -0.870 54.000 54.840 0.051 0.000 0.809 155 L CB 1.070 43.101 42.059 -0.047 0.000 1.280 155 L HN 0.213 nan 8.230 nan 0.000 0.447 156 H N 0.974 119.988 119.070 -0.093 0.000 2.718 156 H HA 0.451 5.007 4.556 -0.000 0.000 0.295 156 H C -1.047 174.265 175.328 -0.027 0.000 1.051 156 H CA -0.541 55.494 56.048 -0.022 0.000 1.260 156 H CB 1.259 31.086 29.762 0.108 0.000 1.403 156 H HN 0.046 nan 8.280 nan 0.000 0.488 157 V N 2.421 122.230 119.914 -0.174 0.000 2.409 157 V HA 0.662 4.781 4.120 -0.000 0.000 0.291 157 V C 0.270 176.394 176.094 0.050 0.000 1.020 157 V CA -0.931 61.314 62.300 -0.092 0.000 0.848 157 V CB 1.440 33.102 31.823 -0.268 0.000 0.990 157 V HN 0.876 nan 8.190 nan 0.000 0.430 158 A N 7.050 130.004 122.820 0.224 0.000 2.305 158 A HA 0.894 5.214 4.320 -0.000 0.000 0.322 158 A C -0.312 177.461 177.584 0.316 0.000 1.187 158 A CA -0.584 51.639 52.037 0.310 0.000 0.825 158 A CB 0.837 20.005 19.000 0.281 0.000 1.164 158 A HN 0.707 nan 8.150 nan 0.000 0.498 159 M N 3.342 123.173 119.600 0.385 0.000 2.114 159 M HA 0.372 4.851 4.480 -0.000 0.000 0.332 159 M C -1.088 175.409 176.300 0.328 0.000 1.014 159 M CA -0.379 55.145 55.300 0.373 0.000 0.956 159 M CB 0.922 33.766 32.600 0.406 0.000 1.551 159 M HN 0.307 nan 8.290 nan 0.000 0.427 160 V N 2.419 122.495 119.914 0.270 0.000 2.448 160 V HA 0.973 5.093 4.120 -0.000 0.000 0.295 160 V C 0.536 176.723 176.094 0.153 0.000 1.025 160 V CA -0.102 62.345 62.300 0.245 0.000 0.859 160 V CB 1.279 33.247 31.823 0.242 0.000 0.988 160 V HN 1.133 nan 8.190 nan 0.000 0.431 161 G N 4.059 112.901 108.800 0.070 0.000 2.265 161 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.246 161 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.246 161 G C -0.960 173.878 174.900 -0.103 0.000 1.299 161 G CA -0.306 44.775 45.100 -0.032 0.000 1.117 161 G HN 0.752 nan 8.290 nan 0.000 0.485 162 D N 1.198 121.561 120.400 -0.061 0.000 2.349 162 D HA 0.316 4.956 4.640 -0.000 0.000 0.266 162 D C 1.563 177.824 176.300 -0.064 0.000 1.293 162 D CA -0.014 53.958 54.000 -0.048 0.000 0.926 162 D CB 0.191 41.014 40.800 0.039 0.000 1.090 162 D HN 0.412 nan 8.370 nan 0.000 0.502 163 L N 3.400 124.557 121.223 -0.110 0.000 2.616 163 L HA 0.126 4.466 4.340 -0.000 0.000 0.229 163 L C 2.242 179.053 176.870 -0.099 0.000 1.110 163 L CA -0.131 54.637 54.840 -0.120 0.000 0.884 163 L CB 0.075 42.026 42.059 -0.180 0.000 1.115 163 L HN 0.340 nan 8.230 nan 0.000 0.481 164 K N 0.353 120.631 120.400 -0.203 0.000 2.067 164 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 164 K C 1.696 178.098 176.600 -0.330 0.000 1.048 164 K CA 1.332 57.405 56.287 -0.357 0.000 0.954 164 K CB 0.115 32.202 32.500 -0.688 0.000 0.737 164 K HN 0.146 nan 8.250 nan 0.000 0.444 165 Y N 0.062 120.371 120.300 0.014 0.000 2.482 165 Y HA 0.217 4.766 4.550 -0.000 0.000 0.270 165 Y C 1.160 176.975 175.900 -0.142 0.000 1.152 165 Y CA -0.013 58.082 58.100 -0.009 0.000 1.292 165 Y CB -0.087 38.373 38.460 -0.001 0.000 1.070 165 Y HN 0.006 nan 8.280 nan 0.000 0.528 166 G N 1.937 110.643 108.800 -0.156 0.000 2.624 166 G HA2 -0.073 3.886 3.960 -0.000 0.000 0.292 166 G HA3 -0.073 3.886 3.960 -0.000 0.000 0.292 166 G C 1.359 175.952 174.900 -0.513 0.000 0.777 166 G CA -0.255 44.701 45.100 -0.239 0.000 1.883 166 G HN 0.333 nan 8.290 nan 0.000 0.505 167 R N 1.576 121.928 120.500 -0.248 0.000 2.133 167 R HA -0.199 4.140 4.340 -0.000 0.000 0.247 167 R C 2.408 178.682 176.300 -0.043 0.000 1.151 167 R CA 2.336 58.368 56.100 -0.113 0.000 0.971 167 R CB -0.618 29.711 30.300 0.048 0.000 0.866 167 R HN 0.575 nan 8.270 nan 0.000 0.447 168 T N -0.723 113.831 114.554 -0.000 0.000 2.639 168 T HA -0.124 4.226 4.350 -0.000 0.000 0.261 168 T C 2.093 176.763 174.700 -0.051 0.000 1.053 168 T CA 1.716 63.848 62.100 0.053 0.000 1.158 168 T CB -1.210 67.766 68.868 0.180 0.000 0.863 168 T HN 0.233 nan 8.240 nan 0.000 0.413 169 V N 0.832 120.688 119.914 -0.097 0.000 2.453 169 V HA -0.243 3.877 4.120 -0.000 0.000 0.252 169 V C 2.496 178.564 176.094 -0.043 0.000 1.068 169 V CA 2.028 64.247 62.300 -0.135 0.000 1.070 169 V CB -1.369 30.412 31.823 -0.069 0.000 0.664 169 V HN 0.472 nan 8.190 nan 0.000 0.461 170 H N 0.442 119.453 119.070 -0.098 0.000 2.326 170 H HA -0.003 4.553 4.556 -0.000 0.000 0.301 170 H C 2.759 178.049 175.328 -0.065 0.000 1.081 170 H CA 1.866 57.845 56.048 -0.115 0.000 1.334 170 H CB -0.814 28.916 29.762 -0.053 0.000 1.385 170 H HN 0.538 nan 8.280 nan 0.000 0.504 171 S N 0.079 115.845 115.700 0.111 0.000 2.355 171 S HA -0.084 4.386 4.470 -0.000 0.000 0.222 171 S C 2.166 176.800 174.600 0.056 0.000 1.031 171 S CA 0.798 59.051 58.200 0.088 0.000 0.993 171 S CB -0.359 62.900 63.200 0.098 0.000 0.859 171 S HN 0.219 nan 8.310 nan 0.000 0.453 172 L N 1.613 122.841 121.223 0.009 0.000 2.131 172 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 172 L C 2.193 179.100 176.870 0.061 0.000 1.092 172 L CA 1.973 56.813 54.840 -0.000 0.000 0.759 172 L CB -1.260 40.704 42.059 -0.159 0.000 0.903 172 L HN 0.244 nan 8.230 nan 0.000 0.435 173 T N -0.734 113.836 114.554 0.028 0.000 2.788 173 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 173 T C 1.794 176.492 174.700 -0.002 0.000 1.044 173 T CA 1.771 63.861 62.100 -0.017 0.000 1.139 173 T CB -0.133 68.614 68.868 -0.202 0.000 0.867 173 T HN 0.528 nan 8.240 nan 0.000 0.454 174 Q N 0.410 120.222 119.800 0.019 0.000 2.096 174 Q HA 0.137 4.476 4.340 -0.000 0.000 0.197 174 Q C 2.819 178.878 176.000 0.098 0.000 0.964 174 Q CA 1.092 56.919 55.803 0.040 0.000 0.838 174 Q CB -0.271 28.493 28.738 0.044 0.000 0.906 174 Q HN 0.527 nan 8.270 nan 0.000 0.444 175 A N 1.285 124.184 122.820 0.131 0.000 1.865 175 A HA -0.173 4.146 4.320 -0.000 0.000 0.217 175 A C 2.058 179.834 177.584 0.320 0.000 1.191 175 A CA 1.233 53.389 52.037 0.199 0.000 0.623 175 A CB -0.784 18.324 19.000 0.180 0.000 0.826 175 A HN 0.291 nan 8.150 nan 0.000 0.444 176 L N -0.921 120.477 121.223 0.293 0.000 2.217 176 L HA -0.102 4.238 4.340 -0.000 0.000 0.211 176 L C 2.768 179.873 176.870 0.392 0.000 1.107 176 L CA 0.705 55.767 54.840 0.371 0.000 0.783 176 L CB -0.363 41.897 42.059 0.334 0.000 0.919 176 L HN 0.453 nan 8.230 nan 0.000 0.442 177 A N -0.304 122.681 122.820 0.274 0.000 2.239 177 A HA -0.111 4.208 4.320 -0.000 0.000 0.209 177 A C 2.076 179.739 177.584 0.131 0.000 1.171 177 A CA 0.865 53.018 52.037 0.194 0.000 0.768 177 A CB -0.239 18.807 19.000 0.077 0.000 0.790 177 A HN 0.325 nan 8.150 nan 0.000 0.478 178 K N -1.468 118.999 120.400 0.113 0.000 2.314 178 K HA 0.198 4.517 4.320 -0.000 0.000 0.198 178 K C -0.397 176.081 176.600 -0.203 0.000 1.045 178 K CA 0.190 56.428 56.287 -0.080 0.000 0.988 178 K CB 0.123 32.507 32.500 -0.194 0.000 0.783 178 K HN 0.484 nan 8.250 nan 0.000 0.484 179 F N 1.096 121.091 119.950 0.075 0.000 2.403 179 F HA 0.212 4.738 4.527 -0.000 0.000 0.326 179 F C 0.442 176.281 175.800 0.064 0.000 1.099 179 F CA -1.026 57.012 58.000 0.062 0.000 1.036 179 F CB 0.714 39.749 39.000 0.059 0.000 1.336 179 F HN -0.172 nan 8.300 nan 0.000 0.497 180 D N -0.686 119.848 120.400 0.223 0.000 2.252 180 D HA 0.403 5.042 4.640 -0.000 0.000 0.245 180 D C 0.634 177.002 176.300 0.113 0.000 1.009 180 D CA 0.051 54.132 54.000 0.134 0.000 0.870 180 D CB 1.544 42.400 40.800 0.093 0.000 1.251 180 D HN 0.753 nan 8.370 nan 0.000 0.460 181 G N 1.566 110.421 108.800 0.093 0.000 2.179 181 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.257 181 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.257 181 G C 0.160 175.086 174.900 0.043 0.000 1.010 181 G CA -0.248 44.893 45.100 0.067 0.000 0.736 181 G HN 0.461 nan 8.290 nan 0.000 0.513 182 N N 0.141 118.868 118.700 0.046 0.000 2.525 182 N HA 0.517 5.257 4.740 -0.000 0.000 0.271 182 N C 0.553 175.957 175.510 -0.177 0.000 1.194 182 N CA 0.210 53.204 53.050 -0.093 0.000 0.964 182 N CB 0.619 39.075 38.487 -0.052 0.000 1.126 182 N HN 0.447 nan 8.380 nan 0.000 0.452 183 R N 0.961 121.186 120.500 -0.458 0.000 2.628 183 R HA 0.445 4.784 4.340 -0.000 0.000 0.288 183 R C -1.056 174.695 176.300 -0.915 0.000 0.980 183 R CA -0.586 55.216 56.100 -0.497 0.000 0.891 183 R CB 1.281 31.269 30.300 -0.520 0.000 1.188 183 R HN 0.375 nan 8.270 nan 0.000 0.450 184 F N 2.123 121.696 119.950 -0.628 0.000 2.469 184 F HA 0.445 4.972 4.527 -0.000 0.000 0.332 184 F C -0.477 174.615 175.800 -1.178 0.000 1.103 184 F CA -0.673 56.843 58.000 -0.806 0.000 0.979 184 F CB 1.225 39.773 39.000 -0.754 0.000 1.137 184 F HN 0.334 nan 8.300 nan 0.000 0.463 185 Y N 2.458 122.650 120.300 -0.180 0.000 2.341 185 Y HA 0.560 5.110 4.550 -0.000 0.000 0.338 185 Y C -0.969 174.951 175.900 0.032 0.000 0.965 185 Y CA -1.085 56.999 58.100 -0.027 0.000 1.108 185 Y CB 1.129 39.632 38.460 0.072 0.000 1.180 185 Y HN 0.299 nan 8.280 nan 0.000 0.458 186 F N 4.058 124.215 119.950 0.346 0.000 2.427 186 F HA 0.596 5.122 4.527 -0.000 0.000 0.346 186 F C -0.428 175.521 175.800 0.248 0.000 1.120 186 F CA -1.749 56.378 58.000 0.211 0.000 1.033 186 F CB 1.075 40.116 39.000 0.068 0.000 1.126 186 F HN 0.262 nan 8.300 nan 0.000 0.462 187 I N 3.298 124.119 120.570 0.420 0.000 2.493 187 I HA 0.670 4.840 4.170 -0.000 0.000 0.279 187 I C -0.581 175.739 176.117 0.340 0.000 1.045 187 I CA -0.182 61.372 61.300 0.423 0.000 1.106 187 I CB 1.275 39.526 38.000 0.419 0.000 1.216 187 I HN 0.688 nan 8.210 nan 0.000 0.459 188 A N 7.498 130.419 122.820 0.169 0.000 2.549 188 A HA 0.909 5.229 4.320 -0.000 0.000 0.297 188 A C -2.892 174.501 177.584 -0.318 0.000 1.061 188 A CA -1.388 50.503 52.037 -0.243 0.000 0.690 188 A CB 1.626 20.540 19.000 -0.144 0.000 1.287 188 A HN 0.347 nan 8.150 nan 0.000 0.402 189 P HA 0.118 nan 4.420 nan 0.000 0.269 189 P C -0.325 176.903 177.300 -0.120 0.000 1.209 189 P CA 0.037 62.988 63.100 -0.248 0.000 0.776 189 P CB 0.766 32.291 31.700 -0.292 0.000 0.876 190 D N 2.048 122.428 120.400 -0.033 0.000 2.182 190 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 190 D C 1.823 178.098 176.300 -0.042 0.000 0.986 190 D CA 1.525 55.509 54.000 -0.026 0.000 0.847 190 D CB -0.314 40.489 40.800 0.005 0.000 0.942 190 D HN 0.467 nan 8.370 nan 0.000 0.467 191 A N 0.574 123.375 122.820 -0.032 0.000 2.019 191 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 191 A C 1.985 179.537 177.584 -0.053 0.000 1.164 191 A CA 0.767 52.794 52.037 -0.017 0.000 0.644 191 A CB -0.305 18.705 19.000 0.017 0.000 0.805 191 A HN 0.211 nan 8.150 nan 0.000 0.449 192 L N -0.514 120.651 121.223 -0.097 0.000 3.110 192 L HA 0.363 4.703 4.340 -0.000 0.000 0.266 192 L C 0.758 177.515 176.870 -0.189 0.000 1.257 192 L CA -0.449 54.304 54.840 -0.145 0.000 1.038 192 L CB 0.283 42.274 42.059 -0.113 0.000 1.395 192 L HN 0.318 nan 8.230 nan 0.000 0.566 193 A N 0.461 123.175 122.820 -0.176 0.000 2.366 193 A HA 0.346 4.666 4.320 -0.000 0.000 0.249 193 A C 0.133 177.558 177.584 -0.265 0.000 1.084 193 A CA -0.395 51.529 52.037 -0.187 0.000 0.794 193 A CB 0.283 19.201 19.000 -0.137 0.000 1.034 193 A HN 0.267 nan 8.150 nan 0.000 0.491 194 M N 3.696 123.081 119.600 -0.358 0.000 2.356 194 M HA 0.213 4.692 4.480 -0.000 0.000 0.348 194 M C -1.959 174.032 176.300 -0.514 0.000 1.595 194 M CA -1.844 53.140 55.300 -0.527 0.000 1.095 194 M CB -0.035 31.988 32.600 -0.962 0.000 1.963 194 M HN 0.426 nan 8.290 nan 0.000 0.459 195 P HA -0.052 nan 4.420 nan 0.000 0.267 195 P C -0.025 176.970 177.300 -0.509 0.000 1.200 195 P CA 0.093 62.921 63.100 -0.453 0.000 0.772 195 P CB 0.485 31.915 31.700 -0.451 0.000 0.855 196 E N 1.976 122.003 120.200 -0.289 0.000 2.130 196 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 196 E C 1.795 178.262 176.600 -0.222 0.000 0.998 196 E CA 1.778 58.052 56.400 -0.211 0.000 0.806 196 E CB -0.731 28.928 29.700 -0.068 0.000 0.738 196 E HN 0.694 nan 8.360 nan 0.000 0.459 197 Y N -0.998 119.191 120.300 -0.185 0.000 2.497 197 Y HA -0.032 4.517 4.550 -0.000 0.000 0.292 197 Y C 1.945 177.725 175.900 -0.200 0.000 1.137 197 Y CA 0.346 58.350 58.100 -0.159 0.000 1.285 197 Y CB -0.267 38.109 38.460 -0.140 0.000 0.991 197 Y HN -0.089 nan 8.280 nan 0.000 0.556 198 I N 0.932 120.939 120.570 -0.938 0.000 2.277 198 I HA -0.185 3.984 4.170 -0.000 0.000 0.243 198 I C 2.383 178.196 176.117 -0.507 0.000 1.094 198 I CA 0.914 61.781 61.300 -0.720 0.000 1.393 198 I CB -1.011 36.463 38.000 -0.876 0.000 1.078 198 I HN 0.377 nan 8.210 nan 0.000 0.417 199 L N 0.260 121.148 121.223 -0.557 0.000 2.042 199 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 199 L C 2.215 179.031 176.870 -0.090 0.000 1.076 199 L CA 1.453 56.007 54.840 -0.478 0.000 0.749 199 L CB -0.902 40.855 42.059 -0.504 0.000 0.893 199 L HN 0.212 nan 8.230 nan 0.000 0.432 200 D N -0.097 120.265 120.400 -0.064 0.000 2.084 200 D HA -0.222 4.418 4.640 -0.000 0.000 0.194 200 D C 2.178 178.495 176.300 0.028 0.000 0.990 200 D CA 1.151 55.168 54.000 0.028 0.000 0.826 200 D CB -0.214 40.601 40.800 0.025 0.000 0.971 200 D HN 0.157 nan 8.370 nan 0.000 0.453 201 M N 0.533 120.119 119.600 -0.022 0.000 2.149 201 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 201 M C 1.932 178.232 176.300 0.001 0.000 1.064 201 M CA 1.165 56.458 55.300 -0.013 0.000 1.102 201 M CB -0.489 32.087 32.600 -0.040 0.000 1.369 201 M HN 0.037 nan 8.290 nan 0.000 0.408 202 L N -0.246 120.968 121.223 -0.017 0.000 2.017 202 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 202 L C 2.231 179.207 176.870 0.176 0.000 1.073 202 L CA 1.461 56.339 54.840 0.064 0.000 0.745 202 L CB -1.065 41.025 42.059 0.052 0.000 0.894 202 L HN 0.278 nan 8.230 nan 0.000 0.432 203 D N -0.137 120.403 120.400 0.234 0.000 2.117 203 D HA -0.237 4.403 4.640 -0.000 0.000 0.197 203 D C 1.968 178.322 176.300 0.091 0.000 0.987 203 D CA 1.400 55.507 54.000 0.178 0.000 0.829 203 D CB -0.006 40.904 40.800 0.183 0.000 0.961 203 D HN 0.410 nan 8.370 nan 0.000 0.460 204 E N 1.166 121.412 120.200 0.076 0.000 2.070 204 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 204 E C 1.017 177.644 176.600 0.043 0.000 1.004 204 E CA 1.163 57.592 56.400 0.049 0.000 0.805 204 E CB 0.101 29.826 29.700 0.041 0.000 0.744 204 E HN 0.068 nan 8.360 nan 0.000 0.451 205 K N -0.498 119.932 120.400 0.051 0.000 2.551 205 K HA 0.142 4.462 4.320 -0.000 0.000 0.204 205 K C 0.404 177.038 176.600 0.056 0.000 1.033 205 K CA 0.376 56.691 56.287 0.047 0.000 1.187 205 K CB 0.443 32.970 32.500 0.045 0.000 0.900 205 K HN 0.343 nan 8.250 nan 0.000 0.499 206 G N 1.805 110.639 108.800 0.056 0.000 2.305 206 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.287 206 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.287 206 G C 0.014 174.955 174.900 0.069 0.000 1.036 206 G CA 0.106 45.235 45.100 0.048 0.000 0.887 206 G HN 0.332 nan 8.290 nan 0.000 0.505 207 I N 0.468 121.106 120.570 0.113 0.000 2.428 207 I HA 0.599 4.769 4.170 -0.000 0.000 0.296 207 I C 0.842 177.065 176.117 0.178 0.000 0.985 207 I CA -0.633 60.765 61.300 0.163 0.000 1.260 207 I CB 1.784 39.914 38.000 0.217 0.000 1.389 207 I HN 0.268 nan 8.210 nan 0.000 0.484 208 A N 7.334 130.233 122.820 0.132 0.000 2.327 208 A HA 0.663 4.983 4.320 -0.000 0.000 0.283 208 A C -0.860 176.819 177.584 0.158 0.000 1.127 208 A CA -0.373 51.684 52.037 0.032 0.000 0.810 208 A CB 0.507 19.477 19.000 -0.050 0.000 1.066 208 A HN 0.839 nan 8.150 nan 0.000 0.492 209 W N 0.260 121.501 121.300 -0.098 0.000 3.042 209 W HA 0.731 5.391 4.660 -0.000 0.000 0.342 209 W C -0.923 175.477 176.519 -0.199 0.000 1.240 209 W CA -0.436 56.760 57.345 -0.248 0.000 1.166 209 W CB 0.929 30.239 29.460 -0.249 0.000 1.469 209 W HN 1.183 nan 8.180 nan 0.000 0.579 210 S N 0.508 116.318 115.700 0.184 0.000 2.543 210 S HA 0.575 5.044 4.470 -0.000 0.000 0.274 210 S C -1.707 173.019 174.600 0.210 0.000 1.149 210 S CA -0.830 57.485 58.200 0.192 0.000 0.866 210 S CB 1.997 65.294 63.200 0.161 0.000 1.111 210 S HN 0.363 nan 8.310 nan 0.000 0.457 211 L N 3.139 124.442 121.223 0.134 0.000 2.350 211 L HA 0.611 4.951 4.340 -0.000 0.000 0.275 211 L C 0.189 176.897 176.870 -0.270 0.000 1.099 211 L CA 0.491 55.404 54.840 0.123 0.000 0.808 211 L CB 0.353 42.517 42.059 0.175 0.000 1.149 211 L HN 0.792 nan 8.230 nan 0.000 0.442 212 H N 0.545 119.755 119.070 0.233 0.000 2.961 212 H HA 0.325 4.880 4.556 -0.000 0.000 0.371 212 H C 0.200 175.630 175.328 0.170 0.000 1.190 212 H CA -0.435 55.713 56.048 0.168 0.000 1.138 212 H CB 1.933 31.774 29.762 0.133 0.000 1.816 212 H HN 0.556 nan 8.280 nan 0.000 0.551 213 S N 0.943 116.766 115.700 0.205 0.000 2.388 213 S HA -0.028 4.441 4.470 -0.000 0.000 0.223 213 S C 0.980 175.623 174.600 0.072 0.000 1.034 213 S CA 0.505 58.798 58.200 0.154 0.000 0.963 213 S CB 0.156 63.410 63.200 0.091 0.000 0.827 213 S HN 0.645 nan 8.310 nan 0.000 0.481 214 S N -0.172 115.551 115.700 0.039 0.000 2.599 214 S HA 0.612 5.082 4.470 -0.000 0.000 0.294 214 S C 0.664 175.249 174.600 -0.025 0.000 1.094 214 S CA -0.877 57.274 58.200 -0.081 0.000 0.931 214 S CB 0.982 64.127 63.200 -0.091 0.000 1.093 214 S HN 0.138 nan 8.310 nan 0.000 0.488 215 I N 1.297 121.824 120.570 -0.072 0.000 2.361 215 I HA -0.146 4.024 4.170 -0.000 0.000 0.251 215 I C 2.877 178.949 176.117 -0.076 0.000 1.133 215 I CA 1.498 62.772 61.300 -0.044 0.000 1.413 215 I CB -0.333 37.642 38.000 -0.042 0.000 1.073 215 I HN 0.925 nan 8.210 nan 0.000 0.424 216 E N 1.990 122.142 120.200 -0.080 0.000 2.114 216 E HA -0.325 4.024 4.350 -0.000 0.000 0.199 216 E C 1.825 178.370 176.600 -0.091 0.000 1.008 216 E CA 1.872 58.224 56.400 -0.079 0.000 0.810 216 E CB -0.183 29.476 29.700 -0.068 0.000 0.739 216 E HN 0.571 nan 8.360 nan 0.000 0.456 217 E N -0.473 119.675 120.200 -0.088 0.000 2.118 217 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 217 E C 1.734 178.185 176.600 -0.248 0.000 0.992 217 E CA 1.321 57.654 56.400 -0.112 0.000 0.804 217 E CB 0.231 29.913 29.700 -0.030 0.000 0.741 217 E HN 0.150 nan 8.360 nan 0.000 0.458 218 V N -0.003 119.720 119.914 -0.318 0.000 3.432 218 V HA -0.000 4.120 4.120 -0.000 0.000 0.298 218 V C 1.227 177.133 176.094 -0.314 0.000 1.464 218 V CA 0.072 62.090 62.300 -0.470 0.000 1.046 218 V CB 0.419 31.728 31.823 -0.857 0.000 0.887 218 V HN 0.234 nan 8.190 nan 0.000 0.441 219 M N 1.647 121.134 119.600 -0.187 0.000 2.153 219 M HA -0.230 4.250 4.480 -0.000 0.000 0.253 219 M C 1.930 178.165 176.300 -0.108 0.000 1.081 219 M CA 2.709 57.934 55.300 -0.125 0.000 1.076 219 M CB -0.734 31.810 32.600 -0.093 0.000 1.350 219 M HN 0.396 nan 8.290 nan 0.000 0.401 220 A N -1.712 121.041 122.820 -0.111 0.000 1.968 220 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 220 A C 1.794 179.335 177.584 -0.072 0.000 1.169 220 A CA 1.646 53.636 52.037 -0.079 0.000 0.638 220 A CB -0.420 18.537 19.000 -0.071 0.000 0.812 220 A HN 0.514 nan 8.150 nan 0.000 0.446 221 E N -0.966 119.181 120.200 -0.088 0.000 2.501 221 E HA 0.264 4.614 4.350 -0.000 0.000 0.201 221 E C -0.513 176.116 176.600 0.049 0.000 1.016 221 E CA -0.069 56.319 56.400 -0.021 0.000 0.920 221 E CB 0.585 30.310 29.700 0.041 0.000 1.023 221 E HN 0.230 nan 8.360 nan 0.000 0.474 222 V N 1.274 121.184 119.914 -0.007 0.000 2.509 222 V HA 0.120 4.240 4.120 -0.000 0.000 0.284 222 V C 0.809 176.927 176.094 0.039 0.000 1.047 222 V CA -0.157 62.176 62.300 0.055 0.000 0.952 222 V CB 1.780 33.603 31.823 0.000 0.000 0.988 222 V HN 0.118 nan 8.190 nan 0.000 0.469 223 D N 2.266 122.710 120.400 0.073 0.000 2.566 223 D HA 0.214 4.854 4.640 -0.000 0.000 0.253 223 D C 0.053 176.372 176.300 0.031 0.000 0.992 223 D CA 0.924 54.941 54.000 0.029 0.000 0.940 223 D CB 0.746 41.563 40.800 0.028 0.000 1.095 223 D HN 0.215 nan 8.370 nan 0.000 0.480 224 I N 2.063 122.672 120.570 0.065 0.000 2.447 224 I HA 0.211 4.381 4.170 -0.000 0.000 0.287 224 I C -0.661 175.539 176.117 0.139 0.000 1.023 224 I CA -0.689 60.666 61.300 0.092 0.000 1.083 224 I CB 2.135 40.191 38.000 0.093 0.000 1.245 224 I HN -0.109 nan 8.210 nan 0.000 0.434 225 L N 8.548 129.857 121.223 0.144 0.000 2.287 225 L HA 0.346 4.686 4.340 -0.000 0.000 0.280 225 L C -1.092 175.906 176.870 0.214 0.000 1.055 225 L CA -0.324 54.614 54.840 0.164 0.000 0.863 225 L CB 0.381 42.506 42.059 0.110 0.000 1.245 225 L HN 0.395 nan 8.230 nan 0.000 0.432 226 Y N 5.833 126.207 120.300 0.124 0.000 2.425 226 Y HA 0.487 5.037 4.550 -0.000 0.000 0.347 226 Y C -0.205 175.744 175.900 0.082 0.000 0.976 226 Y CA -0.616 57.552 58.100 0.114 0.000 1.190 226 Y CB 0.595 39.126 38.460 0.117 0.000 1.136 226 Y HN 0.458 nan 8.280 nan 0.000 0.517 227 M N 4.414 123.979 119.600 -0.058 0.000 2.409 227 M HA 0.377 4.857 4.480 -0.000 0.000 0.329 227 M C -0.147 175.911 176.300 -0.404 0.000 1.180 227 M CA -0.242 54.997 55.300 -0.103 0.000 1.053 227 M CB 1.472 34.035 32.600 -0.062 0.000 1.586 227 M HN 0.541 nan 8.290 nan 0.000 0.461 228 T N 0.879 115.260 114.554 -0.289 0.000 2.916 228 T HA 0.442 4.792 4.350 -0.000 0.000 0.292 228 T C -0.449 174.116 174.700 -0.226 0.000 1.064 228 T CA -0.745 61.162 62.100 -0.322 0.000 1.011 228 T CB 2.413 71.253 68.868 -0.047 0.000 1.152 228 T HN 0.547 nan 8.240 nan 0.000 0.510 229 R N 1.588 122.023 120.500 -0.109 0.000 2.298 229 R HA 0.492 4.832 4.340 -0.000 0.000 0.310 229 R C -0.907 175.440 176.300 0.078 0.000 1.068 229 R CA -0.293 55.849 56.100 0.071 0.000 0.957 229 R CB 0.396 30.782 30.300 0.143 0.000 1.003 229 R HN 0.349 nan 8.270 nan 0.000 0.454 230 V N 5.165 125.149 119.914 0.118 0.000 2.432 230 V HA 0.085 4.204 4.120 -0.000 0.000 0.275 230 V C -0.349 175.860 176.094 0.191 0.000 1.043 230 V CA -0.480 61.909 62.300 0.149 0.000 0.925 230 V CB 1.563 33.484 31.823 0.163 0.000 0.985 230 V HN 0.744 nan 8.190 nan 0.000 0.466 231 Q N 3.637 123.516 119.800 0.131 0.000 2.361 231 Q HA 0.202 4.542 4.340 -0.000 0.000 0.250 231 Q C 1.103 177.117 176.000 0.024 0.000 1.023 231 Q CA -0.336 55.505 55.803 0.064 0.000 0.915 231 Q CB 0.760 29.514 28.738 0.025 0.000 1.238 231 Q HN 0.621 nan 8.270 nan 0.000 0.451 232 K N 2.395 122.715 120.400 -0.133 0.000 2.259 232 K HA -0.274 4.045 4.320 -0.000 0.000 0.206 232 K C 0.248 176.670 176.600 -0.297 0.000 1.044 232 K CA 1.886 57.825 56.287 -0.580 0.000 0.931 232 K CB 0.251 32.248 32.500 -0.839 0.000 0.726 232 K HN 0.555 nan 8.250 nan 0.000 0.467 233 E N -0.683 119.425 120.200 -0.152 0.000 2.476 233 E HA 0.045 4.395 4.350 -0.000 0.000 0.191 233 E C 0.885 177.454 176.600 -0.053 0.000 1.064 233 E CA 0.198 56.542 56.400 -0.094 0.000 0.866 233 E CB 0.299 29.950 29.700 -0.083 0.000 0.952 233 E HN 0.112 nan 8.360 nan 0.000 0.492 234 R N 0.113 120.604 120.500 -0.015 0.000 2.393 234 R HA 0.381 4.721 4.340 -0.000 0.000 0.244 234 R C -0.552 175.788 176.300 0.066 0.000 0.920 234 R CA 0.149 56.259 56.100 0.017 0.000 1.076 234 R CB 0.160 30.497 30.300 0.061 0.000 1.119 234 R HN 0.087 nan 8.270 nan 0.000 0.524 235 L N -2.150 119.107 121.223 0.057 0.000 2.630 235 L HA 0.392 4.732 4.340 -0.000 0.000 0.258 235 L C -0.929 175.970 176.870 0.048 0.000 1.072 235 L CA -1.317 53.575 54.840 0.086 0.000 0.885 235 L CB 1.957 44.120 42.059 0.175 0.000 1.502 235 L HN -0.129 nan 8.230 nan 0.000 0.406 236 D N 0.188 120.624 120.400 0.060 0.000 2.339 236 D HA 0.211 4.851 4.640 -0.000 0.000 0.245 236 D C -1.755 174.578 176.300 0.054 0.000 1.115 236 D CA -1.218 52.804 54.000 0.038 0.000 0.917 236 D CB 1.616 42.441 40.800 0.041 0.000 1.192 236 D HN 0.152 nan 8.370 nan 0.000 0.428 237 P HA -0.206 nan 4.420 nan 0.000 0.218 237 P C 0.864 178.232 177.300 0.113 0.000 1.154 237 P CA 1.379 64.498 63.100 0.031 0.000 0.872 237 P CB 0.158 31.858 31.700 -0.000 0.000 0.790 238 S N -0.606 115.144 115.700 0.084 0.000 2.356 238 S HA -0.209 4.261 4.470 -0.000 0.000 0.223 238 S C 1.979 176.644 174.600 0.108 0.000 1.032 238 S CA 1.409 59.660 58.200 0.085 0.000 1.005 238 S CB -0.892 62.342 63.200 0.057 0.000 0.867 238 S HN 0.356 nan 8.310 nan 0.000 0.449 239 E N 0.318 120.586 120.200 0.114 0.000 2.051 239 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 239 E C 1.858 178.548 176.600 0.150 0.000 0.991 239 E CA 1.045 57.514 56.400 0.115 0.000 0.799 239 E CB -0.311 29.450 29.700 0.103 0.000 0.748 239 E HN 0.609 nan 8.360 nan 0.000 0.449 240 Y N 0.773 121.096 120.300 0.039 0.000 1.993 240 Y HA -0.358 4.192 4.550 -0.000 0.000 0.267 240 Y C 2.207 178.143 175.900 0.061 0.000 1.155 240 Y CA 2.470 60.597 58.100 0.046 0.000 1.105 240 Y CB -0.584 37.898 38.460 0.038 0.000 0.960 240 Y HN 0.168 nan 8.280 nan 0.000 0.486 241 A N -0.122 122.793 122.820 0.158 0.000 2.125 241 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 241 A C 1.765 179.360 177.584 0.019 0.000 1.156 241 A CA 1.579 53.647 52.037 0.051 0.000 0.671 241 A CB -0.686 18.387 19.000 0.121 0.000 0.794 241 A HN 0.606 nan 8.150 nan 0.000 0.459 242 N N 0.369 119.092 118.700 0.040 0.000 2.362 242 N HA 0.035 4.775 4.740 -0.000 0.000 0.204 242 N C 0.279 175.812 175.510 0.038 0.000 1.166 242 N CA 0.193 53.266 53.050 0.039 0.000 0.831 242 N CB 0.100 38.617 38.487 0.049 0.000 1.008 242 N HN 0.181 nan 8.380 nan 0.000 0.472 243 V N 1.084 121.022 119.914 0.041 0.000 3.102 243 V HA 0.050 4.169 4.120 -0.000 0.000 0.371 243 V C 1.203 177.315 176.094 0.030 0.000 1.414 243 V CA 0.009 62.355 62.300 0.078 0.000 1.565 243 V CB -1.122 30.817 31.823 0.194 0.000 1.273 243 V HN 0.269 nan 8.190 nan 0.000 0.478 244 K N 0.372 120.781 120.400 0.015 0.000 3.385 244 K HA -0.401 3.919 4.320 -0.000 0.000 0.311 244 K C 1.053 177.637 176.600 -0.026 0.000 1.225 244 K CA 1.428 57.713 56.287 -0.004 0.000 0.975 244 K CB -0.712 31.787 32.500 -0.002 0.000 1.256 244 K HN 0.846 nan 8.250 nan 0.000 0.418 245 A N -1.635 121.159 122.820 -0.043 0.000 2.380 245 A HA 0.060 4.379 4.320 -0.000 0.000 0.178 245 A C -0.194 177.340 177.584 -0.084 0.000 2.395 245 A CA 0.462 52.463 52.037 -0.061 0.000 1.371 245 A CB 0.578 19.532 19.000 -0.077 0.000 1.141 245 A HN 0.180 nan 8.150 nan 0.000 0.399 246 Q N -2.517 117.217 119.800 -0.110 0.000 0.454 246 Q HA -0.102 4.238 4.340 -0.000 0.000 0.246 246 Q C -1.180 174.622 176.000 -0.330 0.000 1.090 246 Q CA 0.964 56.711 55.803 -0.093 0.000 0.389 246 Q CB -1.088 27.628 28.738 -0.038 0.000 5.369 246 Q HN 0.746 nan 8.270 nan 0.000 0.297 247 F N 1.186 121.110 119.950 -0.044 0.000 2.627 247 F HA 0.422 4.949 4.527 -0.000 0.000 0.329 247 F C 0.339 176.133 175.800 -0.011 0.000 1.378 247 F CA -0.408 57.584 58.000 -0.014 0.000 1.134 247 F CB 1.202 40.198 39.000 -0.006 0.000 1.229 247 F HN 0.244 nan 8.300 nan 0.000 0.537 248 V N -0.222 119.708 119.914 0.025 0.000 2.604 248 V HA 0.675 4.794 4.120 -0.000 0.000 0.305 248 V C -0.833 175.269 176.094 0.013 0.000 1.043 248 V CA -1.152 61.171 62.300 0.039 0.000 0.888 248 V CB 2.036 33.874 31.823 0.024 0.000 0.995 248 V HN 0.232 nan 8.190 nan 0.000 0.429 249 L N 5.064 126.307 121.223 0.034 0.000 2.334 249 L HA 0.731 5.071 4.340 -0.000 0.000 0.277 249 L C 0.180 177.066 176.870 0.026 0.000 1.075 249 L CA 0.199 55.055 54.840 0.028 0.000 0.804 249 L CB 0.949 43.041 42.059 0.056 0.000 1.174 249 L HN 0.867 nan 8.230 nan 0.000 0.438 250 R N 3.087 123.595 120.500 0.014 0.000 2.808 250 R HA 0.578 4.917 4.340 -0.000 0.000 0.272 250 R C 0.285 176.599 176.300 0.023 0.000 0.995 250 R CA -0.303 55.807 56.100 0.017 0.000 0.917 250 R CB 1.622 31.918 30.300 -0.007 0.000 1.217 250 R HN 0.735 nan 8.270 nan 0.000 0.471 251 A N 0.733 123.582 122.820 0.049 0.000 2.066 251 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 251 A C 1.668 179.308 177.584 0.093 0.000 1.157 251 A CA 1.344 53.436 52.037 0.092 0.000 0.670 251 A CB -0.270 18.808 19.000 0.130 0.000 0.804 251 A HN 0.687 nan 8.150 nan 0.000 0.453 252 S N 0.866 116.528 115.700 -0.063 0.000 2.374 252 S HA -0.184 4.285 4.470 -0.000 0.000 0.227 252 S C 1.423 175.866 174.600 -0.262 0.000 1.037 252 S CA 1.565 59.550 58.200 -0.357 0.000 1.024 252 S CB -0.404 62.648 63.200 -0.246 0.000 0.861 252 S HN 0.656 nan 8.310 nan 0.000 0.456 253 D N 1.334 121.673 120.400 -0.101 0.000 2.219 253 D HA -0.011 4.629 4.640 -0.000 0.000 0.205 253 D C 1.445 177.725 176.300 -0.033 0.000 0.970 253 D CA 0.701 54.659 54.000 -0.071 0.000 0.851 253 D CB -0.251 40.516 40.800 -0.054 0.000 0.943 253 D HN 0.361 nan 8.370 nan 0.000 0.488 254 L N 0.232 121.462 121.223 0.012 0.000 2.599 254 L HA 0.018 4.358 4.340 -0.000 0.000 0.230 254 L C 1.647 178.560 176.870 0.072 0.000 1.141 254 L CA 0.149 54.967 54.840 -0.036 0.000 0.877 254 L CB -0.252 41.736 42.059 -0.118 0.000 1.009 254 L HN -0.063 nan 8.230 nan 0.000 0.447 255 H N 0.154 119.192 119.070 -0.053 0.000 2.457 255 H HA -0.044 4.512 4.556 -0.000 0.000 0.297 255 H C 1.401 176.716 175.328 -0.021 0.000 1.092 255 H CA 0.971 57.006 56.048 -0.022 0.000 1.309 255 H CB -0.080 29.673 29.762 -0.015 0.000 1.382 255 H HN 0.316 nan 8.280 nan 0.000 0.535 256 N N 0.306 119.055 118.700 0.081 0.000 2.251 256 N HA 0.213 4.953 4.740 -0.000 0.000 0.217 256 N C -0.072 175.433 175.510 -0.008 0.000 1.124 256 N CA 0.119 53.184 53.050 0.024 0.000 0.843 256 N CB 0.846 39.337 38.487 0.007 0.000 1.024 256 N HN 0.135 nan 8.380 nan 0.000 0.501 257 A N 1.095 123.901 122.820 -0.023 0.000 2.316 257 A HA 0.269 4.589 4.320 -0.000 0.000 0.284 257 A C 0.490 178.109 177.584 0.058 0.000 1.115 257 A CA -0.417 51.595 52.037 -0.041 0.000 0.812 257 A CB 0.891 19.762 19.000 -0.216 0.000 1.064 257 A HN 0.084 nan 8.150 nan 0.000 0.489 258 K N 1.019 121.442 120.400 0.037 0.000 2.527 258 K HA 0.112 4.432 4.320 -0.000 0.000 0.278 258 K C 1.438 178.093 176.600 0.092 0.000 0.981 258 K CA 0.411 56.718 56.287 0.032 0.000 1.009 258 K CB 0.476 32.971 32.500 -0.007 0.000 0.895 258 K HN 0.776 nan 8.250 nan 0.000 0.493 259 A N 3.436 126.264 122.820 0.014 0.000 1.917 259 A HA -0.235 4.084 4.320 -0.000 0.000 0.219 259 A C 1.579 179.097 177.584 -0.110 0.000 1.182 259 A CA 2.089 54.095 52.037 -0.051 0.000 0.633 259 A CB -0.536 18.419 19.000 -0.074 0.000 0.819 259 A HN 0.949 nan 8.150 nan 0.000 0.448 260 N N -0.998 117.652 118.700 -0.083 0.000 2.461 260 N HA -0.005 4.735 4.740 -0.000 0.000 0.188 260 N C 0.728 176.191 175.510 -0.078 0.000 1.134 260 N CA 0.101 53.077 53.050 -0.124 0.000 0.878 260 N CB -0.264 38.150 38.487 -0.121 0.000 0.972 260 N HN 0.438 nan 8.380 nan 0.000 0.456 261 M N 1.623 121.263 119.600 0.067 0.000 2.252 261 M HA 0.087 4.567 4.480 -0.000 0.000 0.348 261 M C -0.861 175.524 176.300 0.142 0.000 1.334 261 M CA 0.467 55.837 55.300 0.117 0.000 1.071 261 M CB 0.326 33.001 32.600 0.126 0.000 1.763 261 M HN -0.146 nan 8.290 nan 0.000 0.452 262 K N 3.444 123.863 120.400 0.032 0.000 2.270 262 K HA 0.559 4.878 4.320 -0.000 0.000 0.255 262 K C -1.328 175.336 176.600 0.106 0.000 0.936 262 K CA -0.500 55.806 56.287 0.031 0.000 0.809 262 K CB 2.082 34.507 32.500 -0.125 0.000 1.131 262 K HN 0.511 nan 8.250 nan 0.000 0.427 263 V N 4.822 124.826 119.914 0.150 0.000 2.383 263 V HA 0.385 4.505 4.120 -0.000 0.000 0.275 263 V C -0.555 175.659 176.094 0.199 0.000 1.036 263 V CA -0.801 61.601 62.300 0.170 0.000 0.889 263 V CB 0.746 32.696 31.823 0.211 0.000 0.985 263 V HN 0.480 nan 8.190 nan 0.000 0.459 264 L N 4.695 126.006 121.223 0.147 0.000 2.342 264 L HA 0.718 5.058 4.340 -0.000 0.000 0.271 264 L C -0.354 176.452 176.870 -0.106 0.000 1.008 264 L CA -0.236 54.643 54.840 0.064 0.000 0.818 264 L CB 1.635 43.728 42.059 0.058 0.000 1.296 264 L HN 0.709 nan 8.230 nan 0.000 0.427 265 H N 3.543 122.472 119.070 -0.235 0.000 3.099 265 H HA 0.285 4.841 4.556 -0.000 0.000 0.342 265 H C -2.504 172.684 175.328 -0.234 0.000 1.054 265 H CA -1.403 54.444 56.048 -0.334 0.000 1.328 265 H CB 2.771 32.392 29.762 -0.235 0.000 1.876 265 H HN 0.332 nan 8.280 nan 0.000 0.495 266 P HA -0.053 nan 4.420 nan 0.000 0.229 266 P C 0.128 177.546 177.300 0.196 0.000 1.150 266 P CA 0.363 63.560 63.100 0.162 0.000 0.765 266 P CB 0.655 32.451 31.700 0.159 0.000 0.783 267 L N -3.186 118.168 121.223 0.219 0.000 0.628 267 L HA -0.172 4.168 4.340 -0.000 0.000 0.357 267 L C -2.116 174.816 176.870 0.103 0.000 1.003 267 L CA -0.637 54.200 54.840 -0.004 0.000 1.222 267 L CB -2.059 39.993 42.059 -0.011 0.000 0.017 267 L HN 0.018 nan 8.230 nan 0.000 0.108 268 P HA 0.224 nan 4.420 nan 0.000 0.271 268 P C -0.999 176.251 177.300 -0.083 0.000 1.216 268 P CA -0.270 62.828 63.100 -0.003 0.000 0.776 268 P CB 0.674 32.391 31.700 0.030 0.000 0.881 269 R N 2.265 122.622 120.500 -0.239 0.000 2.393 269 R HA 0.418 4.758 4.340 -0.000 0.000 0.310 269 R C 0.074 176.305 176.300 -0.115 0.000 0.968 269 R CA -0.591 55.295 56.100 -0.357 0.000 0.867 269 R CB 0.916 30.845 30.300 -0.617 0.000 1.124 269 R HN 0.372 nan 8.270 nan 0.000 0.450 270 V N -0.257 119.637 119.914 -0.032 0.000 3.029 270 V HA 0.313 4.433 4.120 -0.000 0.000 0.230 270 V C 0.617 176.726 176.094 0.026 0.000 1.254 270 V CA 0.696 63.003 62.300 0.012 0.000 1.276 270 V CB 0.302 32.154 31.823 0.048 0.000 1.080 270 V HN 0.743 nan 8.190 nan 0.000 0.495 271 D N -0.306 120.128 120.400 0.056 0.000 2.410 271 D HA 0.092 4.732 4.640 -0.000 0.000 0.275 271 D C 1.815 178.152 176.300 0.062 0.000 1.152 271 D CA 0.773 54.812 54.000 0.066 0.000 0.825 271 D CB 0.382 41.248 40.800 0.110 0.000 1.312 271 D HN 0.631 nan 8.370 nan 0.000 0.532 272 E N 0.454 120.701 120.200 0.078 0.000 2.482 272 E HA 0.003 4.353 4.350 -0.000 0.000 0.196 272 E C 0.335 176.969 176.600 0.058 0.000 1.047 272 E CA 0.419 56.870 56.400 0.086 0.000 0.869 272 E CB 0.853 30.631 29.700 0.129 0.000 0.836 272 E HN 0.328 nan 8.360 nan 0.000 0.520 273 I N 1.347 121.921 120.570 0.006 0.000 2.478 273 I HA 0.353 4.523 4.170 -0.000 0.000 0.287 273 I C -0.527 175.585 176.117 -0.009 0.000 1.042 273 I CA -1.075 60.219 61.300 -0.011 0.000 1.067 273 I CB 2.007 39.935 38.000 -0.119 0.000 1.233 273 I HN -0.061 nan 8.210 nan 0.000 0.431 274 A N 4.041 126.878 122.820 0.028 0.000 2.401 274 A HA 0.331 4.650 4.320 -0.000 0.000 0.259 274 A C 1.354 178.973 177.584 0.060 0.000 1.103 274 A CA -0.071 51.988 52.037 0.036 0.000 0.789 274 A CB 0.399 19.421 19.000 0.038 0.000 1.035 274 A HN 0.860 nan 8.150 nan 0.000 0.491 275 T N 1.467 116.057 114.554 0.060 0.000 2.693 275 T HA -0.297 4.053 4.350 -0.000 0.000 0.263 275 T C 1.517 176.277 174.700 0.100 0.000 1.046 275 T CA 2.677 64.827 62.100 0.083 0.000 1.160 275 T CB -0.491 68.414 68.868 0.062 0.000 0.853 275 T HN 0.989 nan 8.240 nan 0.000 0.462 276 D N 0.923 121.372 120.400 0.083 0.000 2.263 276 D HA -0.059 4.581 4.640 -0.000 0.000 0.208 276 D C 1.848 178.213 176.300 0.108 0.000 0.971 276 D CA 0.609 54.660 54.000 0.086 0.000 0.867 276 D CB -0.732 40.108 40.800 0.068 0.000 0.929 276 D HN 0.382 nan 8.370 nan 0.000 0.492 277 V N 1.004 120.994 119.914 0.125 0.000 2.667 277 V HA -0.161 3.959 4.120 -0.000 0.000 0.252 277 V C 1.606 177.811 176.094 0.185 0.000 1.065 277 V CA 1.675 64.068 62.300 0.155 0.000 1.083 277 V CB -0.484 31.442 31.823 0.172 0.000 0.692 277 V HN 0.070 nan 8.190 nan 0.000 0.468 278 D N 1.132 121.655 120.400 0.205 0.000 2.178 278 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 278 D C 1.822 178.195 176.300 0.122 0.000 0.980 278 D CA 1.072 55.192 54.000 0.199 0.000 0.842 278 D CB -0.194 40.756 40.800 0.250 0.000 0.948 278 D HN 0.572 nan 8.370 nan 0.000 0.472 279 K N 0.070 120.535 120.400 0.109 0.000 2.577 279 K HA 0.172 4.492 4.320 -0.000 0.000 0.210 279 K C -0.040 176.610 176.600 0.083 0.000 1.048 279 K CA -0.065 56.272 56.287 0.083 0.000 1.188 279 K CB 0.291 32.834 32.500 0.072 0.000 0.910 279 K HN -0.212 nan 8.250 nan 0.000 0.483 280 T N 3.483 118.100 114.554 0.106 0.000 2.824 280 T HA 0.205 4.555 4.350 -0.000 0.000 0.280 280 T C -1.765 173.010 174.700 0.125 0.000 0.995 280 T CA -1.724 60.456 62.100 0.135 0.000 1.009 280 T CB 1.802 70.776 68.868 0.177 0.000 0.955 280 T HN 0.035 nan 8.240 nan 0.000 0.452 281 P HA -0.116 nan 4.420 nan 0.000 0.226 281 P C 0.427 177.748 177.300 0.035 0.000 1.146 281 P CA 1.261 64.365 63.100 0.006 0.000 0.773 281 P CB 0.148 31.759 31.700 -0.148 0.000 0.772 282 H N -0.516 118.597 119.070 0.071 0.000 2.582 282 H HA 0.360 4.916 4.556 -0.000 0.000 0.269 282 H C 1.029 176.418 175.328 0.101 0.000 0.962 282 H CA 0.165 56.242 56.048 0.048 0.000 1.230 282 H CB -0.144 29.634 29.762 0.026 0.000 1.445 282 H HN 0.087 nan 8.280 nan 0.000 0.528 283 A N 0.439 123.369 122.820 0.183 0.000 2.492 283 A HA 0.005 4.325 4.320 -0.000 0.000 0.254 283 A C 0.020 177.552 177.584 -0.087 0.000 1.091 283 A CA 0.007 51.991 52.037 -0.088 0.000 0.768 283 A CB -0.149 18.742 19.000 -0.182 0.000 1.028 283 A HN 0.771 nan 8.150 nan 0.000 0.498 284 W N 3.324 124.298 121.300 -0.544 0.000 1.737 284 W HA 0.091 4.751 4.660 -0.000 0.000 0.262 284 W C 0.057 176.346 176.519 -0.384 0.000 0.852 284 W CA -0.067 57.059 57.345 -0.364 0.000 1.462 284 W CB 0.338 29.706 29.460 -0.153 0.000 1.005 284 W HN 1.092 nan 8.180 nan 0.000 0.472 285 Y N -1.955 118.217 120.300 -0.214 0.000 2.352 285 Y HA -0.058 4.492 4.550 -0.000 0.000 0.292 285 Y C 1.685 177.313 175.900 -0.453 0.000 1.136 285 Y CA 0.874 58.768 58.100 -0.342 0.000 1.227 285 Y CB -1.458 36.720 38.460 -0.469 0.000 0.991 285 Y HN -0.224 nan 8.280 nan 0.000 0.545 286 F N 0.550 120.427 119.950 -0.123 0.000 2.270 286 F HA -0.003 4.524 4.527 -0.000 0.000 0.295 286 F C 2.061 177.741 175.800 -0.201 0.000 1.087 286 F CA 0.468 58.411 58.000 -0.095 0.000 1.365 286 F CB -0.803 38.138 39.000 -0.098 0.000 1.056 286 F HN 0.003 nan 8.300 nan 0.000 0.506 287 Q N 0.093 119.695 119.800 -0.330 0.000 2.224 287 Q HA -0.182 4.158 4.340 -0.000 0.000 0.203 287 Q C 2.175 178.069 176.000 -0.176 0.000 0.970 287 Q CA 1.149 56.692 55.803 -0.433 0.000 0.865 287 Q CB -0.438 27.579 28.738 -1.202 0.000 0.922 287 Q HN 0.495 nan 8.270 nan 0.000 0.445 288 Q N -0.033 119.694 119.800 -0.123 0.000 2.049 288 Q HA -0.122 4.217 4.340 -0.000 0.000 0.198 288 Q C 1.935 177.995 176.000 0.100 0.000 0.971 288 Q CA 1.320 57.169 55.803 0.077 0.000 0.833 288 Q CB -0.170 28.628 28.738 0.100 0.000 0.896 288 Q HN 0.404 nan 8.270 nan 0.000 0.434 289 A N 0.736 123.603 122.820 0.079 0.000 1.948 289 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 289 A C 2.269 179.893 177.584 0.066 0.000 1.177 289 A CA 1.816 53.907 52.037 0.089 0.000 0.636 289 A CB -1.391 17.692 19.000 0.139 0.000 0.815 289 A HN 0.624 nan 8.150 nan 0.000 0.449 290 G N -0.202 108.643 108.800 0.075 0.000 2.440 290 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.218 290 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.218 290 G C 1.334 176.314 174.900 0.134 0.000 1.154 290 G CA 1.059 46.208 45.100 0.082 0.000 0.767 290 G HN 0.738 nan 8.290 nan 0.000 0.552 291 N N 0.658 119.518 118.700 0.266 0.000 2.550 291 N HA 0.016 4.756 4.740 -0.000 0.000 0.186 291 N C 2.232 177.847 175.510 0.177 0.000 1.110 291 N CA 0.206 53.534 53.050 0.464 0.000 0.912 291 N CB -0.015 38.855 38.487 0.640 0.000 0.968 291 N HN 0.344 nan 8.380 nan 0.000 0.448 292 G N 1.772 110.591 108.800 0.032 0.000 2.442 292 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 292 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 292 G C 1.402 176.160 174.900 -0.238 0.000 1.141 292 G CA 0.413 45.463 45.100 -0.083 0.000 0.763 292 G HN 0.149 nan 8.290 nan 0.000 0.554 293 I N 0.471 120.829 120.570 -0.354 0.000 2.163 293 I HA -0.107 4.063 4.170 -0.000 0.000 0.243 293 I C 2.540 178.255 176.117 -0.671 0.000 1.085 293 I CA 0.949 61.906 61.300 -0.572 0.000 1.347 293 I CB -1.299 36.193 38.000 -0.848 0.000 1.044 293 I HN 0.080 nan 8.210 nan 0.000 0.408 294 F N 1.103 120.988 119.950 -0.107 0.000 2.128 294 F HA -0.039 4.488 4.527 -0.000 0.000 0.295 294 F C 2.647 178.262 175.800 -0.308 0.000 1.100 294 F CA 1.156 59.038 58.000 -0.197 0.000 1.260 294 F CB -1.357 37.511 39.000 -0.221 0.000 1.009 294 F HN 0.012 nan 8.300 nan 0.000 0.476 295 A N -0.244 122.426 122.820 -0.249 0.000 1.933 295 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 295 A C 2.234 179.707 177.584 -0.185 0.000 1.175 295 A CA 1.655 53.546 52.037 -0.243 0.000 0.628 295 A CB -0.582 18.320 19.000 -0.162 0.000 0.814 295 A HN 0.192 nan 8.150 nan 0.000 0.444 296 R N -0.312 120.037 120.500 -0.251 0.000 2.075 296 R HA -0.052 4.287 4.340 -0.000 0.000 0.232 296 R C 2.380 178.586 176.300 -0.158 0.000 1.126 296 R CA 1.814 57.720 56.100 -0.324 0.000 0.963 296 R CB -0.497 29.474 30.300 -0.548 0.000 0.858 296 R HN 0.729 nan 8.270 nan 0.000 0.435 297 Q N -0.865 118.853 119.800 -0.137 0.000 2.079 297 Q HA -0.072 4.267 4.340 -0.000 0.000 0.200 297 Q C 2.081 178.075 176.000 -0.009 0.000 0.974 297 Q CA 1.513 57.286 55.803 -0.050 0.000 0.840 297 Q CB -0.193 28.521 28.738 -0.040 0.000 0.898 297 Q HN 0.386 nan 8.270 nan 0.000 0.430 298 A N 0.998 123.802 122.820 -0.027 0.000 1.859 298 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 298 A C 2.045 179.641 177.584 0.020 0.000 1.198 298 A CA 1.492 53.524 52.037 -0.008 0.000 0.629 298 A CB -0.914 18.056 19.000 -0.050 0.000 0.830 298 A HN 0.322 nan 8.150 nan 0.000 0.446 299 L N -0.436 120.798 121.223 0.018 0.000 1.990 299 L HA -0.189 4.151 4.340 -0.000 0.000 0.213 299 L C 2.514 179.431 176.870 0.078 0.000 1.072 299 L CA 1.905 56.778 54.840 0.056 0.000 0.755 299 L CB -0.549 41.551 42.059 0.069 0.000 0.889 299 L HN 0.452 nan 8.230 nan 0.000 0.432 300 L N -1.710 119.564 121.223 0.085 0.000 2.141 300 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 300 L C 2.524 179.440 176.870 0.078 0.000 1.094 300 L CA 0.904 55.800 54.840 0.094 0.000 0.763 300 L CB -0.745 41.376 42.059 0.103 0.000 0.908 300 L HN 0.327 nan 8.230 nan 0.000 0.437 301 A N 0.460 123.319 122.820 0.065 0.000 1.841 301 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 301 A C 2.203 179.839 177.584 0.086 0.000 1.195 301 A CA 1.248 53.324 52.037 0.065 0.000 0.611 301 A CB -0.719 18.312 19.000 0.050 0.000 0.835 301 A HN 0.308 nan 8.150 nan 0.000 0.443 302 L N -0.555 120.718 121.223 0.084 0.000 2.079 302 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 302 L C 2.431 179.393 176.870 0.154 0.000 1.081 302 L CA 1.007 55.911 54.840 0.106 0.000 0.752 302 L CB -0.548 41.561 42.059 0.083 0.000 0.896 302 L HN 0.233 nan 8.230 nan 0.000 0.433 303 V N -0.334 119.647 119.914 0.112 0.000 2.548 303 V HA -0.170 3.950 4.120 -0.000 0.000 0.249 303 V C 2.025 178.165 176.094 0.076 0.000 1.055 303 V CA 1.357 63.695 62.300 0.064 0.000 1.065 303 V CB -0.009 31.831 31.823 0.028 0.000 0.681 303 V HN 0.356 nan 8.190 nan 0.000 0.462 304 L N -0.823 120.483 121.223 0.139 0.000 2.585 304 L HA 0.220 4.560 4.340 -0.000 0.000 0.226 304 L C 0.621 177.674 176.870 0.305 0.000 1.113 304 L CA 0.307 55.252 54.840 0.173 0.000 0.876 304 L CB 0.036 42.157 42.059 0.103 0.000 1.072 304 L HN 0.294 nan 8.230 nan 0.000 0.468 305 N N 0.273 119.140 118.700 0.278 0.000 2.479 305 N HA 0.114 4.854 4.740 -0.000 0.000 0.261 305 N C 0.495 175.943 175.510 -0.104 0.000 0.979 305 N CA -0.270 52.846 53.050 0.111 0.000 0.930 305 N CB 2.038 40.559 38.487 0.056 0.000 1.172 305 N HN -0.070 nan 8.380 nan 0.000 0.499 306 R N 1.728 121.881 120.500 -0.578 0.000 2.117 306 R HA -0.078 4.261 4.340 -0.000 0.000 0.243 306 R C -0.466 175.608 176.300 -0.376 0.000 1.143 306 R CA 1.795 57.315 56.100 -0.967 0.000 0.968 306 R CB 0.060 29.895 30.300 -0.776 0.000 0.863 306 R HN 0.616 nan 8.270 nan 0.000 0.444 307 D N -0.625 119.655 120.400 -0.200 0.000 2.936 307 D HA 0.217 4.857 4.640 -0.000 0.000 0.238 307 D C -0.980 175.289 176.300 -0.051 0.000 1.248 307 D CA -0.464 53.477 54.000 -0.099 0.000 0.903 307 D CB 1.864 42.617 40.800 -0.079 0.000 1.544 307 D HN 0.007 nan 8.370 nan 0.000 0.543 308 L N 1.718 122.929 121.223 -0.020 0.000 2.305 308 L HA 0.418 4.758 4.340 -0.000 0.000 0.284 308 L C -0.330 176.540 176.870 0.000 0.000 1.013 308 L CA -1.010 53.830 54.840 -0.000 0.000 0.819 308 L CB 1.701 43.770 42.059 0.017 0.000 1.227 308 L HN 0.218 nan 8.230 nan 0.000 0.417 309 V N 2.833 122.747 119.914 -0.001 0.000 2.380 309 V HA 0.599 4.719 4.120 -0.000 0.000 0.286 309 V C -0.384 175.714 176.094 0.006 0.000 1.015 309 V CA -0.573 61.728 62.300 0.002 0.000 0.834 309 V CB 1.135 32.956 31.823 -0.004 0.000 1.009 309 V HN 0.567 nan 8.190 nan 0.000 0.428 310 L N 0.000 121.230 121.223 0.011 0.000 2.949 310 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 310 L CA 0.000 54.849 54.840 0.014 0.000 0.813 310 L CB 0.000 42.071 42.059 0.020 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502