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 1rae_1_C DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD 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 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 1 A CB 0.000 18.956 19.000 -0.074 0.000 0.831 2 N N 1.704 120.411 118.700 0.013 0.000 2.444 2 N HA 0.496 5.236 4.740 -0.000 0.000 0.255 2 N C -1.769 173.793 175.510 0.087 0.000 1.255 2 N CA -0.918 52.162 53.050 0.050 0.000 0.933 2 N CB 0.552 39.073 38.487 0.056 0.000 1.143 2 N HN 0.183 nan 8.380 nan 0.000 0.453 3 P HA -0.108 nan 4.420 nan 0.000 0.219 3 P C 0.732 178.074 177.300 0.069 0.000 1.146 3 P CA 1.171 64.309 63.100 0.063 0.000 0.808 3 P CB 0.156 31.883 31.700 0.046 0.000 0.779 4 L N -3.247 118.023 121.223 0.079 0.000 2.591 4 L HA 0.071 4.411 4.340 -0.000 0.000 0.228 4 L C 0.817 177.723 176.870 0.059 0.000 1.133 4 L CA -0.454 54.420 54.840 0.057 0.000 0.880 4 L CB -0.688 41.406 42.059 0.058 0.000 1.033 4 L HN -0.051 nan 8.230 nan 0.000 0.450 5 Y N 2.298 122.591 120.300 -0.011 0.000 2.745 5 Y HA -0.090 4.460 4.550 -0.000 0.000 0.335 5 Y C 1.103 176.979 175.900 -0.041 0.000 1.212 5 Y CA 0.082 58.171 58.100 -0.018 0.000 1.535 5 Y CB -0.240 38.214 38.460 -0.010 0.000 1.220 5 Y HN 0.212 nan 8.280 nan 0.000 0.531 6 Q N 2.254 121.641 119.800 -0.687 0.000 2.487 6 Q HA -0.271 4.068 4.340 -0.000 0.000 0.279 6 Q C -0.722 175.025 176.000 -0.422 0.000 1.228 6 Q CA 1.039 56.461 55.803 -0.636 0.000 0.873 6 Q CB -0.567 27.671 28.738 -0.833 0.000 1.260 6 Q HN 0.724 nan 8.270 nan 0.000 0.471 7 K N 0.108 120.333 120.400 -0.292 0.000 2.087 7 K HA 0.328 4.647 4.320 -0.000 0.000 0.255 7 K C -0.398 176.014 176.600 -0.314 0.000 0.988 7 K CA -0.847 55.282 56.287 -0.263 0.000 0.915 7 K CB 0.715 33.158 32.500 -0.096 0.000 1.043 7 K HN 0.183 nan 8.250 nan 0.000 0.457 8 H N 2.009 121.060 119.070 -0.032 0.000 2.562 8 H HA 0.177 4.733 4.556 -0.000 0.000 0.314 8 H C -0.162 175.167 175.328 0.002 0.000 1.079 8 H CA -0.334 55.702 56.048 -0.021 0.000 1.349 8 H CB 0.748 30.495 29.762 -0.025 0.000 1.432 8 H HN 0.206 nan 8.280 nan 0.000 0.479 9 I N 5.726 126.361 120.570 0.110 0.000 2.276 9 I HA -0.018 4.152 4.170 -0.000 0.000 0.290 9 I C 0.996 177.174 176.117 0.101 0.000 1.109 9 I CA -0.062 61.296 61.300 0.097 0.000 1.229 9 I CB -0.014 38.047 38.000 0.103 0.000 1.452 9 I HN 0.528 nan 8.210 nan 0.000 0.497 10 I N 2.032 122.655 120.570 0.090 0.000 3.194 10 I HA 0.131 4.301 4.170 -0.000 0.000 0.271 10 I C 1.049 177.208 176.117 0.070 0.000 1.150 10 I CA 0.768 62.107 61.300 0.066 0.000 1.440 10 I CB 0.066 38.090 38.000 0.040 0.000 1.276 10 I HN 0.438 nan 8.210 nan 0.000 0.457 11 S N -0.488 115.253 115.700 0.069 0.000 2.564 11 S HA 0.451 4.921 4.470 -0.000 0.000 0.274 11 S C 0.354 174.998 174.600 0.074 0.000 1.124 11 S CA -0.493 57.750 58.200 0.071 0.000 0.869 11 S CB 1.733 64.964 63.200 0.052 0.000 1.105 11 S HN 0.035 nan 8.310 nan 0.000 0.472 12 I N 3.252 123.870 120.570 0.081 0.000 2.546 12 I HA 0.075 4.245 4.170 -0.000 0.000 0.255 12 I C 1.438 177.594 176.117 0.065 0.000 1.163 12 I CA 1.214 62.562 61.300 0.080 0.000 1.457 12 I CB -0.329 37.724 38.000 0.088 0.000 1.092 12 I HN 0.646 nan 8.210 nan 0.000 0.434 13 N N 0.768 119.502 118.700 0.056 0.000 2.609 13 N HA -0.113 4.627 4.740 -0.000 0.000 0.190 13 N C 0.864 176.394 175.510 0.034 0.000 1.157 13 N CA 0.797 53.872 53.050 0.042 0.000 0.918 13 N CB -0.262 38.247 38.487 0.037 0.000 0.978 13 N HN 0.392 nan 8.380 nan 0.000 0.448 14 D N -0.520 119.904 120.400 0.040 0.000 2.389 14 D HA 0.131 4.771 4.640 -0.000 0.000 0.206 14 D C 0.171 176.492 176.300 0.035 0.000 1.055 14 D CA 0.108 54.129 54.000 0.035 0.000 0.856 14 D CB 0.777 41.601 40.800 0.040 0.000 0.957 14 D HN 0.193 nan 8.370 nan 0.000 0.509 15 L N 1.581 122.830 121.223 0.044 0.000 2.275 15 L HA 0.249 4.589 4.340 -0.000 0.000 0.288 15 L C 0.914 177.802 176.870 0.031 0.000 1.046 15 L CA -0.579 54.288 54.840 0.045 0.000 0.805 15 L CB 1.584 43.682 42.059 0.065 0.000 1.193 15 L HN -0.123 nan 8.230 nan 0.000 0.426 16 S N 3.025 118.735 115.700 0.016 0.000 2.634 16 S HA 0.236 4.706 4.470 -0.000 0.000 0.261 16 S C 1.105 175.686 174.600 -0.032 0.000 1.271 16 S CA -0.572 57.619 58.200 -0.014 0.000 0.985 16 S CB 1.295 64.487 63.200 -0.014 0.000 0.968 16 S HN 0.726 nan 8.310 nan 0.000 0.568 17 R N 0.318 120.748 120.500 -0.116 0.000 2.105 17 R HA -0.141 4.199 4.340 -0.000 0.000 0.239 17 R C 1.030 177.300 176.300 -0.050 0.000 1.135 17 R CA 2.004 57.970 56.100 -0.224 0.000 0.967 17 R CB -0.709 29.344 30.300 -0.412 0.000 0.861 17 R HN 0.753 nan 8.270 nan 0.000 0.442 18 D N 0.454 120.840 120.400 -0.023 0.000 2.144 18 D HA -0.130 4.509 4.640 -0.000 0.000 0.200 18 D C 1.405 177.737 176.300 0.053 0.000 0.978 18 D CA 0.990 55.004 54.000 0.024 0.000 0.833 18 D CB -0.226 40.581 40.800 0.013 0.000 0.961 18 D HN 0.260 nan 8.370 nan 0.000 0.470 19 D N 0.689 121.117 120.400 0.047 0.000 2.117 19 D HA -0.076 4.564 4.640 -0.000 0.000 0.197 19 D C 2.426 178.780 176.300 0.091 0.000 0.987 19 D CA 0.320 54.357 54.000 0.062 0.000 0.829 19 D CB -0.215 40.617 40.800 0.053 0.000 0.961 19 D HN 0.218 nan 8.370 nan 0.000 0.460 20 L N 0.801 122.093 121.223 0.116 0.000 2.046 20 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 20 L C 2.053 179.042 176.870 0.199 0.000 1.077 20 L CA 0.961 55.907 54.840 0.177 0.000 0.747 20 L CB -0.364 41.856 42.059 0.268 0.000 0.896 20 L HN -0.006 nan 8.230 nan 0.000 0.432 21 N N 0.033 118.859 118.700 0.209 0.000 2.142 21 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 21 N C 1.689 177.279 175.510 0.132 0.000 1.023 21 N CA 0.859 54.024 53.050 0.191 0.000 0.852 21 N CB -0.446 38.154 38.487 0.189 0.000 0.998 21 N HN 0.125 nan 8.380 nan 0.000 0.424 22 L N 0.828 122.114 121.223 0.104 0.000 2.043 22 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 22 L C 1.844 178.762 176.870 0.081 0.000 1.075 22 L CA 1.428 56.318 54.840 0.082 0.000 0.752 22 L CB -0.652 41.448 42.059 0.069 0.000 0.891 22 L HN -0.062 nan 8.230 nan 0.000 0.432 23 V N -0.738 119.227 119.914 0.085 0.000 2.358 23 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 23 V C 2.484 178.621 176.094 0.070 0.000 1.047 23 V CA 1.558 63.899 62.300 0.068 0.000 1.035 23 V CB -0.515 31.349 31.823 0.068 0.000 0.658 23 V HN 0.375 nan 8.190 nan 0.000 0.452 24 L N 0.150 121.444 121.223 0.119 0.000 2.217 24 L HA 0.048 4.387 4.340 -0.000 0.000 0.211 24 L C 2.447 179.428 176.870 0.184 0.000 1.107 24 L CA 1.857 56.805 54.840 0.179 0.000 0.783 24 L CB -1.141 41.062 42.059 0.240 0.000 0.919 24 L HN 0.281 nan 8.230 nan 0.000 0.442 25 A N -1.601 121.298 122.820 0.131 0.000 1.968 25 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 25 A C 2.322 179.958 177.584 0.086 0.000 1.169 25 A CA 1.859 53.963 52.037 0.111 0.000 0.638 25 A CB -0.728 18.325 19.000 0.087 0.000 0.812 25 A HN 0.381 nan 8.150 nan 0.000 0.446 26 T N 0.418 115.011 114.554 0.064 0.000 2.777 26 T HA -0.002 4.348 4.350 -0.000 0.000 0.266 26 T C 2.243 176.958 174.700 0.026 0.000 1.040 26 T CA 1.425 63.551 62.100 0.043 0.000 1.141 26 T CB -0.431 68.460 68.868 0.038 0.000 0.868 26 T HN 0.568 nan 8.240 nan 0.000 0.444 27 A N 1.477 124.284 122.820 -0.021 0.000 1.940 27 A HA 0.059 4.379 4.320 -0.000 0.000 0.219 27 A C 2.597 180.154 177.584 -0.045 0.000 1.176 27 A CA 1.938 53.896 52.037 -0.132 0.000 0.631 27 A CB -1.017 17.668 19.000 -0.524 0.000 0.814 27 A HN 0.521 nan 8.150 nan 0.000 0.446 28 A N -0.386 122.503 122.820 0.115 0.000 1.897 28 A HA -0.093 4.226 4.320 -0.000 0.000 0.215 28 A C 2.126 179.739 177.584 0.048 0.000 1.181 28 A CA 1.585 53.731 52.037 0.181 0.000 0.620 28 A CB -0.342 18.781 19.000 0.205 0.000 0.821 28 A HN 0.529 nan 8.150 nan 0.000 0.443 29 K N -0.213 120.212 120.400 0.042 0.000 2.001 29 K HA -0.017 4.303 4.320 -0.000 0.000 0.208 29 K C 1.841 178.448 176.600 0.011 0.000 1.048 29 K CA 1.368 57.668 56.287 0.022 0.000 0.932 29 K CB -0.472 32.046 32.500 0.029 0.000 0.715 29 K HN 0.438 nan 8.250 nan 0.000 0.437 30 L N 1.297 122.539 121.223 0.031 0.000 2.187 30 L HA -0.195 4.145 4.340 -0.000 0.000 0.213 30 L C 2.604 179.499 176.870 0.041 0.000 1.100 30 L CA 1.197 56.079 54.840 0.070 0.000 0.765 30 L CB -0.349 41.786 42.059 0.126 0.000 0.904 30 L HN 0.205 nan 8.230 nan 0.000 0.437 31 K N 0.096 120.412 120.400 -0.140 0.000 2.062 31 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 31 K C 2.158 178.619 176.600 -0.232 0.000 1.051 31 K CA 1.129 57.094 56.287 -0.536 0.000 0.941 31 K CB 0.013 32.017 32.500 -0.827 0.000 0.719 31 K HN 0.262 nan 8.250 nan 0.000 0.440 32 A N 0.924 123.676 122.820 -0.113 0.000 1.843 32 A HA -0.079 4.240 4.320 -0.000 0.000 0.213 32 A C 0.831 178.402 177.584 -0.022 0.000 1.202 32 A CA 1.221 53.224 52.037 -0.057 0.000 0.607 32 A CB -0.302 18.680 19.000 -0.030 0.000 0.847 32 A HN 0.400 nan 8.150 nan 0.000 0.445 33 N N -0.052 118.647 118.700 -0.002 0.000 2.479 33 N HA 0.464 5.203 4.740 -0.000 0.000 0.261 33 N C -3.155 172.373 175.510 0.029 0.000 0.979 33 N CA -1.903 51.154 53.050 0.013 0.000 0.930 33 N CB 1.296 39.791 38.487 0.013 0.000 1.172 33 N HN -0.045 nan 8.380 nan 0.000 0.499 34 P HA -0.003 nan 4.420 nan 0.000 0.267 34 P C -0.939 176.387 177.300 0.044 0.000 1.195 34 P CA 0.319 63.454 63.100 0.059 0.000 0.773 34 P CB 0.450 32.187 31.700 0.063 0.000 0.837 35 Q N 2.352 122.180 119.800 0.047 0.000 3.300 35 Q HA 0.164 4.504 4.340 -0.000 0.000 0.271 35 Q C -2.042 173.976 176.000 0.029 0.000 0.926 35 Q CA -1.231 54.592 55.803 0.033 0.000 0.788 35 Q CB 1.336 30.093 28.738 0.032 0.000 1.385 35 Q HN 0.401 nan 8.270 nan 0.000 0.424 36 P HA 0.031 nan 4.420 nan 0.000 0.245 36 P C 0.199 177.507 177.300 0.013 0.000 1.212 36 P CA 0.619 63.735 63.100 0.026 0.000 0.774 36 P CB 0.613 32.330 31.700 0.029 0.000 0.999 37 E N -1.273 118.927 120.200 -0.000 0.000 2.759 37 E HA 0.101 4.451 4.350 -0.000 0.000 0.220 37 E C 1.200 177.781 176.600 -0.032 0.000 0.974 37 E CA -0.239 56.147 56.400 -0.025 0.000 1.148 37 E CB 0.093 29.774 29.700 -0.032 0.000 1.059 37 E HN -0.030 nan 8.360 nan 0.000 0.493 38 L N 0.490 121.708 121.223 -0.008 0.000 2.046 38 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 38 L C 1.281 178.148 176.870 -0.006 0.000 1.077 38 L CA 1.823 56.661 54.840 -0.002 0.000 0.747 38 L CB 0.109 42.176 42.059 0.015 0.000 0.896 38 L HN 0.174 nan 8.230 nan 0.000 0.432 39 L N -0.030 121.190 121.223 -0.005 0.000 2.912 39 L HA 0.141 4.481 4.340 -0.000 0.000 0.240 39 L C 0.567 177.423 176.870 -0.024 0.000 1.262 39 L CA -0.268 54.573 54.840 0.001 0.000 1.058 39 L CB -0.433 41.635 42.059 0.015 0.000 1.383 39 L HN 0.095 nan 8.230 nan 0.000 0.512 40 K N 0.667 121.014 120.400 -0.088 0.000 2.524 40 K HA -0.082 4.238 4.320 -0.000 0.000 0.279 40 K C 0.311 176.802 176.600 -0.183 0.000 0.993 40 K CA 0.709 56.869 56.287 -0.211 0.000 1.030 40 K CB 0.098 32.369 32.500 -0.380 0.000 0.891 40 K HN 0.388 nan 8.250 nan 0.000 0.488 41 H N -0.256 118.834 119.070 0.032 0.000 3.642 41 H HA -0.158 4.398 4.556 -0.000 0.000 0.185 41 H C -0.310 175.038 175.328 0.034 0.000 0.992 41 H CA 0.773 56.840 56.048 0.032 0.000 1.216 41 H CB -0.503 29.277 29.762 0.031 0.000 1.055 41 H HN 0.454 nan 8.280 nan 0.000 0.351 42 K N 1.604 122.076 120.400 0.120 0.000 2.185 42 K HA 0.521 4.841 4.320 -0.000 0.000 0.271 42 K C 0.135 176.777 176.600 0.070 0.000 1.013 42 K CA -0.318 56.020 56.287 0.086 0.000 0.943 42 K CB 2.055 34.590 32.500 0.057 0.000 0.998 42 K HN -0.038 nan 8.250 nan 0.000 0.468 43 V N 4.072 124.025 119.914 0.065 0.000 2.588 43 V HA 0.480 4.599 4.120 -0.000 0.000 0.304 43 V C -0.110 176.011 176.094 0.045 0.000 1.042 43 V CA -0.826 61.510 62.300 0.059 0.000 0.877 43 V CB 1.812 33.684 31.823 0.083 0.000 0.996 43 V HN 0.584 nan 8.190 nan 0.000 0.425 44 I N 2.957 123.540 120.570 0.021 0.000 2.646 44 I HA 0.767 4.936 4.170 -0.000 0.000 0.299 44 I C 0.205 176.322 176.117 0.000 0.000 1.036 44 I CA -0.706 60.596 61.300 0.004 0.000 1.074 44 I CB 2.145 40.136 38.000 -0.015 0.000 1.258 44 I HN 0.684 nan 8.210 nan 0.000 0.430 45 A N 3.218 126.028 122.820 -0.017 0.000 2.290 45 A HA 0.565 4.885 4.320 -0.000 0.000 0.310 45 A C -0.157 177.373 177.584 -0.090 0.000 1.202 45 A CA -0.329 51.690 52.037 -0.030 0.000 0.837 45 A CB 0.991 19.971 19.000 -0.033 0.000 1.139 45 A HN 0.591 nan 8.150 nan 0.000 0.509 46 S N 2.139 117.783 115.700 -0.093 0.000 2.475 46 S HA 0.350 4.819 4.470 -0.000 0.000 0.249 46 S C -0.581 173.874 174.600 -0.242 0.000 1.298 46 S CA -0.529 57.633 58.200 -0.063 0.000 1.125 46 S CB -0.837 62.395 63.200 0.052 0.000 1.054 46 S HN 0.710 nan 8.310 nan 0.000 0.484 47 C N 5.442 124.429 119.300 -0.522 0.000 2.256 47 C HA 0.488 4.948 4.460 -0.000 0.000 0.333 47 C C -0.292 174.098 174.990 -1.001 0.000 1.183 47 C CA -0.734 57.605 59.018 -1.131 0.000 1.692 47 C CB -2.017 25.206 27.740 -0.863 0.000 2.274 47 C HN 0.777 nan 8.230 nan 0.000 0.509 48 F N 3.117 122.545 119.950 -0.869 0.000 2.311 48 F HA 0.373 4.900 4.527 -0.000 0.000 0.371 48 F C 0.712 176.379 175.800 -0.222 0.000 1.083 48 F CA -1.025 56.768 58.000 -0.345 0.000 1.113 48 F CB 0.296 39.169 39.000 -0.211 0.000 1.349 48 F HN 0.556 nan 8.300 nan 0.000 0.470 49 F N 0.145 120.088 119.950 -0.011 0.000 2.407 49 F HA -0.037 4.490 4.527 -0.000 0.000 0.299 49 F C 1.244 177.060 175.800 0.027 0.000 1.097 49 F CA 0.477 58.546 58.000 0.114 0.000 1.422 49 F CB -0.006 38.994 39.000 0.001 0.000 1.067 49 F HN 0.299 nan 8.300 nan 0.000 0.539 50 E N 0.892 121.208 120.200 0.194 0.000 2.187 50 E HA 0.588 4.938 4.350 -0.000 0.000 0.268 50 E C -0.832 175.873 176.600 0.175 0.000 0.896 50 E CA -0.956 55.519 56.400 0.124 0.000 0.766 50 E CB 1.584 31.328 29.700 0.072 0.000 1.142 50 E HN 0.022 nan 8.360 nan 0.000 0.408 51 A N 3.116 126.022 122.820 0.143 0.000 2.425 51 A HA 0.385 4.705 4.320 -0.000 0.000 0.249 51 A C -0.148 177.527 177.584 0.151 0.000 1.084 51 A CA -0.085 52.038 52.037 0.144 0.000 0.781 51 A CB 0.843 19.893 19.000 0.084 0.000 1.019 51 A HN 0.414 nan 8.150 nan 0.000 0.490 52 S N 1.395 117.189 115.700 0.156 0.000 2.511 52 S HA 0.320 4.790 4.470 -0.000 0.000 0.233 52 S C 0.854 175.441 174.600 -0.023 0.000 1.104 52 S CA -0.008 58.262 58.200 0.117 0.000 1.129 52 S CB 0.212 63.548 63.200 0.227 0.000 1.159 52 S HN 0.750 nan 8.310 nan 0.000 0.451 53 T N 4.694 119.227 114.554 -0.034 0.000 2.652 53 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 53 T C 2.177 176.838 174.700 -0.065 0.000 1.039 53 T CA 1.073 63.127 62.100 -0.077 0.000 1.153 53 T CB -0.156 68.692 68.868 -0.034 0.000 0.863 53 T HN 0.498 nan 8.240 nan 0.000 0.428 54 R N 0.914 121.414 120.500 -0.000 0.000 2.115 54 R HA -0.107 4.233 4.340 -0.000 0.000 0.239 54 R C 2.689 179.006 176.300 0.029 0.000 1.133 54 R CA 1.909 58.025 56.100 0.027 0.000 0.935 54 R CB -1.490 28.855 30.300 0.074 0.000 0.853 54 R HN 0.415 nan 8.270 nan 0.000 0.433 55 T N 0.646 115.248 114.554 0.079 0.000 2.867 55 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 55 T C 1.897 176.638 174.700 0.069 0.000 1.057 55 T CA 1.054 63.254 62.100 0.167 0.000 1.136 55 T CB -0.090 69.004 68.868 0.376 0.000 0.874 55 T HN 0.295 nan 8.240 nan 0.000 0.466 56 R N 0.499 120.823 120.500 -0.294 0.000 2.062 56 R HA 0.083 4.423 4.340 -0.000 0.000 0.229 56 R C 2.365 178.538 176.300 -0.211 0.000 1.128 56 R CA 0.912 56.634 56.100 -0.630 0.000 0.960 56 R CB -0.326 29.380 30.300 -0.990 0.000 0.855 56 R HN 0.334 nan 8.270 nan 0.000 0.432 57 L N 0.053 121.192 121.223 -0.140 0.000 2.046 57 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 57 L C 2.446 179.303 176.870 -0.022 0.000 1.077 57 L CA 1.322 56.125 54.840 -0.062 0.000 0.747 57 L CB -0.439 41.587 42.059 -0.054 0.000 0.896 57 L HN 0.250 nan 8.230 nan 0.000 0.432 58 S N -0.349 115.336 115.700 -0.026 0.000 2.359 58 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 58 S C 1.795 176.364 174.600 -0.051 0.000 1.035 58 S CA 1.388 59.549 58.200 -0.065 0.000 1.018 58 S CB -0.331 62.792 63.200 -0.128 0.000 0.876 58 S HN 0.196 nan 8.310 nan 0.000 0.448 59 F N 1.910 121.857 119.950 -0.006 0.000 2.051 59 F HA -0.086 4.441 4.527 -0.000 0.000 0.296 59 F C 2.449 178.243 175.800 -0.011 0.000 1.122 59 F CA 1.357 59.371 58.000 0.024 0.000 1.201 59 F CB -0.695 38.378 39.000 0.121 0.000 0.978 59 F HN 0.241 nan 8.300 nan 0.000 0.472 60 E N -1.146 119.163 120.200 0.181 0.000 2.160 60 E HA -0.186 4.163 4.350 -0.000 0.000 0.195 60 E C 2.060 178.734 176.600 0.123 0.000 0.991 60 E CA 1.739 58.199 56.400 0.100 0.000 0.810 60 E CB -0.336 29.422 29.700 0.097 0.000 0.742 60 E HN 0.354 nan 8.360 nan 0.000 0.466 61 T N 0.575 115.193 114.554 0.108 0.000 2.777 61 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 61 T C 2.130 176.858 174.700 0.047 0.000 1.040 61 T CA 1.450 63.610 62.100 0.100 0.000 1.141 61 T CB -0.165 68.711 68.868 0.013 0.000 0.868 61 T HN 0.231 nan 8.240 nan 0.000 0.444 62 S N 1.213 116.904 115.700 -0.015 0.000 2.481 62 S HA 0.067 4.537 4.470 -0.000 0.000 0.231 62 S C 1.982 176.580 174.600 -0.003 0.000 0.996 62 S CA 0.559 58.731 58.200 -0.047 0.000 0.942 62 S CB -0.526 62.601 63.200 -0.122 0.000 0.768 62 S HN 0.391 nan 8.310 nan 0.000 0.520 63 M N 0.800 120.398 119.600 -0.004 0.000 2.193 63 M HA 0.016 4.496 4.480 -0.000 0.000 0.265 63 M C 2.302 178.532 176.300 -0.117 0.000 1.071 63 M CA 1.194 56.455 55.300 -0.065 0.000 1.140 63 M CB -0.518 31.998 32.600 -0.140 0.000 1.369 63 M HN 0.295 nan 8.290 nan 0.000 0.423 64 H N 0.638 119.722 119.070 0.024 0.000 2.353 64 H HA 0.005 4.561 4.556 -0.000 0.000 0.300 64 H C 1.872 177.205 175.328 0.008 0.000 1.090 64 H CA 1.267 57.323 56.048 0.014 0.000 1.327 64 H CB -0.239 29.527 29.762 0.007 0.000 1.383 64 H HN 0.312 nan 8.280 nan 0.000 0.508 65 R N 0.656 121.216 120.500 0.100 0.000 2.357 65 R HA -0.009 4.331 4.340 -0.000 0.000 0.202 65 R C 1.080 177.408 176.300 0.046 0.000 1.047 65 R CA 0.401 56.537 56.100 0.061 0.000 1.034 65 R CB 0.072 30.391 30.300 0.032 0.000 0.875 65 R HN 0.291 nan 8.270 nan 0.000 0.473 66 L N -1.025 120.219 121.223 0.035 0.000 2.906 66 L HA 0.279 4.619 4.340 -0.000 0.000 0.255 66 L C 0.903 177.783 176.870 0.017 0.000 1.166 66 L CA 0.057 54.912 54.840 0.026 0.000 0.977 66 L CB 0.986 43.058 42.059 0.022 0.000 1.313 66 L HN 0.293 nan 8.230 nan 0.000 0.549 67 G N 0.418 109.235 108.800 0.027 0.000 2.141 67 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.231 67 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.231 67 G C 0.295 175.202 174.900 0.011 0.000 0.984 67 G CA 0.027 45.139 45.100 0.021 0.000 0.660 67 G HN 0.454 nan 8.290 nan 0.000 0.525 68 A N -0.143 122.670 122.820 -0.011 0.000 2.302 68 A HA 0.842 5.162 4.320 -0.000 0.000 0.285 68 A C 0.697 178.248 177.584 -0.055 0.000 1.105 68 A CA 0.593 52.614 52.037 -0.026 0.000 0.816 68 A CB 0.936 19.914 19.000 -0.037 0.000 1.067 68 A HN 0.915 nan 8.150 nan 0.000 0.489 69 S N -0.550 115.146 115.700 -0.006 0.000 2.585 69 S HA 0.540 5.010 4.470 -0.000 0.000 0.277 69 S C -0.366 174.216 174.600 -0.029 0.000 1.241 69 S CA -0.414 57.798 58.200 0.021 0.000 1.041 69 S CB 1.076 64.314 63.200 0.063 0.000 0.987 69 S HN 0.585 nan 8.310 nan 0.000 0.512 70 V N 3.548 123.454 119.914 -0.012 0.000 2.540 70 V HA 0.631 4.751 4.120 -0.000 0.000 0.302 70 V C -0.279 175.844 176.094 0.049 0.000 1.035 70 V CA -0.752 61.542 62.300 -0.011 0.000 0.873 70 V CB 1.439 33.221 31.823 -0.068 0.000 0.992 70 V HN 0.730 nan 8.190 nan 0.000 0.428 71 V N 1.206 121.151 119.914 0.052 0.000 3.001 71 V HA 1.157 5.277 4.120 -0.000 0.000 0.314 71 V C 0.201 176.334 176.094 0.065 0.000 1.099 71 V CA -0.027 62.319 62.300 0.076 0.000 0.989 71 V CB 1.354 33.242 31.823 0.108 0.000 1.040 71 V HN 1.428 nan 8.190 nan 0.000 0.434 72 G N 1.391 110.245 108.800 0.091 0.000 2.343 72 G HA2 0.571 4.531 3.960 -0.000 0.000 0.289 72 G HA3 0.571 4.531 3.960 -0.000 0.000 0.289 72 G C -1.661 173.313 174.900 0.122 0.000 1.295 72 G CA -0.126 45.006 45.100 0.054 0.000 0.869 72 G HN 2.038 nan 8.290 nan 0.000 0.522 73 F N -0.679 119.259 119.950 -0.020 0.000 2.619 73 F HA 0.845 5.372 4.527 -0.000 0.000 0.308 73 F C -0.146 175.657 175.800 0.006 0.000 1.097 73 F CA -1.264 56.721 58.000 -0.025 0.000 0.953 73 F CB 1.764 40.727 39.000 -0.062 0.000 1.287 73 F HN 0.709 nan 8.300 nan 0.000 0.446 74 S N 1.257 117.016 115.700 0.097 0.000 2.437 74 S HA 0.562 5.031 4.470 -0.000 0.000 0.305 74 S C -0.848 173.882 174.600 0.217 0.000 1.109 74 S CA -0.453 57.807 58.200 0.099 0.000 1.099 74 S CB 1.955 65.172 63.200 0.028 0.000 1.004 74 S HN 0.845 nan 8.310 nan 0.000 0.475 75 D N 1.804 122.360 120.400 0.259 0.000 3.107 75 D HA 0.367 5.007 4.640 -0.000 0.000 0.197 75 D C -0.027 176.357 176.300 0.141 0.000 1.221 75 D CA 0.018 54.152 54.000 0.224 0.000 1.209 75 D CB 0.050 41.030 40.800 0.299 0.000 1.096 75 D HN 0.483 nan 8.370 nan 0.000 0.456 76 S N -1.304 114.468 115.700 0.120 0.000 3.521 76 S HA 0.022 4.492 4.470 -0.000 0.000 0.362 76 S C -0.171 174.462 174.600 0.055 0.000 1.044 76 S CA 0.845 59.090 58.200 0.074 0.000 1.091 76 S CB -1.867 61.377 63.200 0.074 0.000 0.908 76 S HN 1.057 nan 8.310 nan 0.000 0.473 77 A N 0.470 123.322 122.820 0.054 0.000 2.778 77 A HA 0.555 4.875 4.320 -0.000 0.000 0.249 77 A C 0.314 177.918 177.584 0.034 0.000 1.317 77 A CA 0.002 52.061 52.037 0.038 0.000 1.170 77 A CB -0.482 18.542 19.000 0.040 0.000 1.341 77 A HN 0.349 nan 8.150 nan 0.000 0.785 78 N N 1.381 120.096 118.700 0.024 0.000 2.563 78 N HA -0.201 4.539 4.740 -0.000 0.000 0.260 78 N C 0.653 176.159 175.510 -0.007 0.000 1.005 78 N CA 1.243 54.299 53.050 0.010 0.000 0.862 78 N CB -0.200 38.289 38.487 0.003 0.000 1.015 78 N HN 0.803 nan 8.380 nan 0.000 0.591 79 T N -2.624 111.925 114.554 -0.008 0.000 2.754 79 T HA 0.102 4.451 4.350 -0.000 0.000 0.282 79 T C 1.136 175.764 174.700 -0.119 0.000 0.923 79 T CA -0.267 61.804 62.100 -0.049 0.000 1.164 79 T CB 1.098 69.954 68.868 -0.021 0.000 0.873 79 T HN 0.142 nan 8.240 nan 0.000 0.537 80 S N 1.958 117.604 115.700 -0.089 0.000 2.498 80 S HA -0.208 4.262 4.470 -0.000 0.000 0.327 80 S C 0.892 175.431 174.600 -0.101 0.000 1.055 80 S CA 1.348 59.497 58.200 -0.085 0.000 1.107 80 S CB -1.399 61.758 63.200 -0.071 0.000 0.593 80 S HN 0.893 nan 8.310 nan 0.000 0.517 81 L N -3.144 117.989 121.223 -0.149 0.000 2.325 81 L HA 0.798 5.138 4.340 -0.000 0.000 0.279 81 L C 1.078 177.932 176.870 -0.027 0.000 1.054 81 L CA -0.147 54.630 54.840 -0.104 0.000 0.804 81 L CB 1.132 43.087 42.059 -0.174 0.000 1.200 81 L HN 0.176 nan 8.230 nan 0.000 0.436 82 G N 1.250 110.043 108.800 -0.012 0.000 2.218 82 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.216 82 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.216 82 G C 0.245 175.134 174.900 -0.018 0.000 0.994 82 G CA -0.347 44.749 45.100 -0.007 0.000 0.637 82 G HN 0.598 nan 8.290 nan 0.000 0.505 83 K N 0.780 121.166 120.400 -0.024 0.000 2.107 83 K HA 0.646 4.966 4.320 -0.000 0.000 0.251 83 K C 1.155 177.741 176.600 -0.022 0.000 1.012 83 K CA 0.161 56.434 56.287 -0.023 0.000 0.920 83 K CB 1.092 33.577 32.500 -0.025 0.000 1.033 83 K HN 0.366 nan 8.250 nan 0.000 0.478 84 K N -0.550 119.838 120.400 -0.020 0.000 10.650 84 K HA -0.290 4.030 4.320 -0.000 0.000 0.497 84 K C 0.756 177.344 176.600 -0.021 0.000 0.451 84 K CA 2.145 58.421 56.287 -0.018 0.000 1.788 84 K CB -1.449 31.040 32.500 -0.018 0.000 0.796 84 K HN 0.930 nan 8.250 nan 0.000 1.210 85 G N 0.857 109.642 108.800 -0.024 0.000 5.413 85 G HA2 0.097 4.057 3.960 -0.000 0.000 0.206 85 G HA3 0.097 4.057 3.960 -0.000 0.000 0.206 85 G C -1.249 173.629 174.900 -0.036 0.000 0.794 85 G CA 0.030 45.114 45.100 -0.028 0.000 0.751 85 G HN 0.244 nan 8.290 nan 0.000 0.334 86 E N 2.681 122.861 120.200 -0.034 0.000 2.383 86 E HA 0.288 4.638 4.350 -0.000 0.000 0.257 86 E C 1.264 177.829 176.600 -0.058 0.000 1.079 86 E CA 0.181 56.556 56.400 -0.042 0.000 0.934 86 E CB 0.440 30.123 29.700 -0.029 0.000 0.978 86 E HN 0.394 nan 8.360 nan 0.000 0.462 87 T N 1.679 116.182 114.554 -0.085 0.000 2.906 87 T HA -0.073 4.277 4.350 -0.000 0.000 0.320 87 T C 1.217 175.828 174.700 -0.149 0.000 1.088 87 T CA -0.668 61.358 62.100 -0.122 0.000 1.120 87 T CB 0.774 69.547 68.868 -0.158 0.000 1.000 87 T HN 0.500 nan 8.240 nan 0.000 0.550 88 L N 2.481 123.599 121.223 -0.175 0.000 2.042 88 L HA 0.020 4.360 4.340 -0.000 0.000 0.210 88 L C 2.793 179.495 176.870 -0.280 0.000 1.076 88 L CA 2.393 57.115 54.840 -0.197 0.000 0.749 88 L CB -1.501 40.394 42.059 -0.273 0.000 0.893 88 L HN 0.971 nan 8.230 nan 0.000 0.432 89 A N -0.462 122.058 122.820 -0.499 0.000 1.896 89 A HA -0.341 3.979 4.320 -0.000 0.000 0.220 89 A C 2.033 179.249 177.584 -0.613 0.000 1.206 89 A CA 2.391 53.800 52.037 -1.047 0.000 0.647 89 A CB -1.182 16.857 19.000 -1.601 0.000 0.828 89 A HN 0.564 nan 8.150 nan 0.000 0.455 90 D N -0.921 119.263 120.400 -0.359 0.000 2.123 90 D HA -0.089 4.550 4.640 -0.000 0.000 0.196 90 D C 2.101 178.351 176.300 -0.083 0.000 0.992 90 D CA 1.812 55.713 54.000 -0.165 0.000 0.833 90 D CB -0.777 39.954 40.800 -0.114 0.000 0.954 90 D HN 0.474 nan 8.370 nan 0.000 0.455 91 T N 1.093 115.610 114.554 -0.061 0.000 2.684 91 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 91 T C 1.875 176.588 174.700 0.022 0.000 1.036 91 T CA 0.549 62.658 62.100 0.015 0.000 1.148 91 T CB -0.029 68.894 68.868 0.092 0.000 0.863 91 T HN 0.082 nan 8.240 nan 0.000 0.436 92 I N 1.521 122.096 120.570 0.008 0.000 2.493 92 I HA -0.032 4.138 4.170 -0.000 0.000 0.254 92 I C 2.451 178.582 176.117 0.023 0.000 1.160 92 I CA 0.996 62.314 61.300 0.031 0.000 1.445 92 I CB -1.273 36.757 38.000 0.049 0.000 1.086 92 I HN 0.169 nan 8.210 nan 0.000 0.433 93 S N 0.303 116.019 115.700 0.027 0.000 2.428 93 S HA -0.039 4.431 4.470 -0.000 0.000 0.230 93 S C 2.173 176.774 174.600 0.002 0.000 1.014 93 S CA 0.647 58.883 58.200 0.060 0.000 0.957 93 S CB 0.042 63.297 63.200 0.093 0.000 0.784 93 S HN 0.244 nan 8.310 nan 0.000 0.499 94 V N 1.644 121.546 119.914 -0.021 0.000 2.446 94 V HA 0.021 4.140 4.120 -0.000 0.000 0.244 94 V C 1.992 177.959 176.094 -0.211 0.000 1.039 94 V CA 1.056 63.336 62.300 -0.034 0.000 1.045 94 V CB -0.483 31.352 31.823 0.020 0.000 0.681 94 V HN 0.416 nan 8.190 nan 0.000 0.459 95 I N 1.378 121.795 120.570 -0.254 0.000 2.286 95 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 95 I C 2.417 178.221 176.117 -0.522 0.000 1.115 95 I CA 1.817 62.807 61.300 -0.517 0.000 1.392 95 I CB -0.358 37.529 38.000 -0.188 0.000 1.065 95 I HN 0.430 nan 8.210 nan 0.000 0.418 96 S N -1.238 114.321 115.700 -0.234 0.000 2.555 96 S HA -0.096 4.374 4.470 -0.000 0.000 0.230 96 S C 1.719 176.245 174.600 -0.124 0.000 0.978 96 S CA 0.909 59.023 58.200 -0.143 0.000 0.934 96 S CB -0.555 62.620 63.200 -0.042 0.000 0.766 96 S HN 0.325 nan 8.310 nan 0.000 0.533 97 T N 1.626 116.076 114.554 -0.174 0.000 3.113 97 T HA 0.068 4.418 4.350 -0.000 0.000 0.263 97 T C 0.371 175.151 174.700 0.134 0.000 1.143 97 T CA 0.770 62.865 62.100 -0.008 0.000 1.090 97 T CB -0.289 68.597 68.868 0.030 0.000 0.922 97 T HN 0.910 nan 8.240 nan 0.000 0.521 98 Y N -1.336 118.984 120.300 0.034 0.000 2.858 98 Y HA 0.545 5.095 4.550 -0.000 0.000 0.270 98 Y C -0.266 175.652 175.900 0.029 0.000 1.063 98 Y CA -1.515 56.603 58.100 0.029 0.000 1.263 98 Y CB -0.471 38.006 38.460 0.028 0.000 1.378 98 Y HN -0.010 nan 8.280 nan 0.000 0.578 99 V N -2.609 117.381 119.914 0.126 0.000 3.046 99 V HA 0.581 4.701 4.120 -0.000 0.000 0.316 99 V C -0.103 176.021 176.094 0.049 0.000 1.104 99 V CA -0.580 61.779 62.300 0.099 0.000 1.006 99 V CB 2.427 34.278 31.823 0.046 0.000 1.058 99 V HN 0.063 nan 8.190 nan 0.000 0.440 100 D N 1.069 121.496 120.400 0.044 0.000 2.367 100 D HA 0.513 5.153 4.640 -0.000 0.000 0.207 100 D C 0.541 176.845 176.300 0.007 0.000 1.034 100 D CA 1.326 55.344 54.000 0.030 0.000 0.861 100 D CB 1.383 42.209 40.800 0.043 0.000 0.943 100 D HN 1.001 nan 8.370 nan 0.000 0.515 101 A N 0.325 123.144 122.820 -0.002 0.000 2.605 101 A HA 0.594 4.914 4.320 -0.000 0.000 0.294 101 A C -1.558 176.007 177.584 -0.031 0.000 1.062 101 A CA -0.614 51.414 52.037 -0.016 0.000 0.682 101 A CB 1.070 20.061 19.000 -0.016 0.000 1.278 101 A HN 0.010 nan 8.150 nan 0.000 0.410 102 I N 1.622 122.168 120.570 -0.040 0.000 2.362 102 I HA 0.450 4.620 4.170 -0.000 0.000 0.289 102 I C -0.617 175.419 176.117 -0.135 0.000 0.994 102 I CA -0.878 60.379 61.300 -0.072 0.000 1.158 102 I CB 1.862 39.839 38.000 -0.039 0.000 1.315 102 I HN 0.379 nan 8.210 nan 0.000 0.451 103 V N 7.480 127.258 119.914 -0.226 0.000 2.472 103 V HA 0.514 4.634 4.120 -0.000 0.000 0.290 103 V C -0.069 175.763 176.094 -0.437 0.000 1.037 103 V CA -0.485 61.576 62.300 -0.398 0.000 0.908 103 V CB 1.713 33.157 31.823 -0.632 0.000 0.985 103 V HN 0.681 nan 8.190 nan 0.000 0.454 104 M N 5.565 124.892 119.600 -0.455 0.000 2.322 104 M HA 0.550 5.030 4.480 -0.000 0.000 0.286 104 M C -1.249 174.791 176.300 -0.433 0.000 1.111 104 M CA -0.594 54.463 55.300 -0.404 0.000 0.941 104 M CB 2.115 34.643 32.600 -0.120 0.000 1.671 104 M HN 0.710 nan 8.290 nan 0.000 0.470 105 R N 2.794 122.977 120.500 -0.529 0.000 2.711 105 R HA 0.585 4.925 4.340 -0.000 0.000 0.284 105 R C -1.715 174.632 176.300 0.078 0.000 0.968 105 R CA -0.390 55.545 56.100 -0.275 0.000 0.924 105 R CB 1.436 31.520 30.300 -0.361 0.000 1.162 105 R HN 0.844 nan 8.270 nan 0.000 0.465 106 H N 4.246 123.301 119.070 -0.024 0.000 3.046 106 H HA 0.230 4.786 4.556 -0.000 0.000 0.363 106 H C -2.279 173.028 175.328 -0.035 0.000 1.203 106 H CA -1.760 54.280 56.048 -0.013 0.000 1.169 106 H CB 2.835 32.498 29.762 -0.164 0.000 1.851 106 H HN 0.429 nan 8.280 nan 0.000 0.546 107 P HA -0.073 nan 4.420 nan 0.000 0.223 107 P C -0.128 177.230 177.300 0.096 0.000 1.151 107 P CA 0.858 63.951 63.100 -0.011 0.000 0.787 107 P CB 0.970 32.615 31.700 -0.092 0.000 0.788 108 Q N 0.271 120.234 119.800 0.272 0.000 2.222 108 Q HA 0.258 4.598 4.340 -0.000 0.000 0.252 108 Q C -0.393 175.634 176.000 0.044 0.000 0.926 108 Q CA -0.690 55.186 55.803 0.122 0.000 0.899 108 Q CB 1.008 29.810 28.738 0.108 0.000 1.250 108 Q HN 0.004 nan 8.270 nan 0.000 0.441 109 E N -0.011 120.193 120.200 0.007 0.000 2.354 109 E HA 0.379 4.728 4.350 -0.000 0.000 0.269 109 E C 0.645 177.216 176.600 -0.048 0.000 1.036 109 E CA 0.825 57.219 56.400 -0.011 0.000 0.876 109 E CB 0.847 30.546 29.700 -0.003 0.000 1.009 109 E HN 0.823 nan 8.360 nan 0.000 0.416 110 G N 1.611 110.375 108.800 -0.061 0.000 2.213 110 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.226 110 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.226 110 G C 1.179 176.001 174.900 -0.131 0.000 0.992 110 G CA 0.438 45.490 45.100 -0.079 0.000 0.632 110 G HN 0.658 nan 8.290 nan 0.000 0.511 111 A N 0.538 123.232 122.820 -0.210 0.000 1.978 111 A HA 0.398 4.718 4.320 -0.000 0.000 0.220 111 A C 2.748 180.186 177.584 -0.242 0.000 1.170 111 A CA 2.731 54.553 52.037 -0.359 0.000 0.636 111 A CB -0.693 17.840 19.000 -0.777 0.000 0.810 111 A HN 1.779 nan 8.150 nan 0.000 0.448 112 A N -0.393 122.339 122.820 -0.148 0.000 1.930 112 A HA -0.037 4.282 4.320 -0.000 0.000 0.215 112 A C 2.171 179.696 177.584 -0.097 0.000 1.176 112 A CA 1.510 53.488 52.037 -0.099 0.000 0.632 112 A CB -0.402 18.562 19.000 -0.059 0.000 0.819 112 A HN 0.545 nan 8.150 nan 0.000 0.445 113 R N -0.219 120.228 120.500 -0.089 0.000 2.073 113 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 113 R C 2.073 178.316 176.300 -0.094 0.000 1.134 113 R CA 1.653 57.698 56.100 -0.091 0.000 0.952 113 R CB -0.488 29.772 30.300 -0.066 0.000 0.850 113 R HN 0.514 nan 8.270 nan 0.000 0.433 114 L N 0.211 121.390 121.223 -0.073 0.000 2.083 114 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 114 L C 2.316 179.220 176.870 0.056 0.000 1.083 114 L CA 1.751 56.588 54.840 -0.005 0.000 0.752 114 L CB -0.465 41.578 42.059 -0.026 0.000 0.899 114 L HN 0.349 nan 8.230 nan 0.000 0.433 115 A N -0.832 121.977 122.820 -0.017 0.000 1.948 115 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 115 A C 2.225 179.799 177.584 -0.016 0.000 1.177 115 A CA 2.408 54.457 52.037 0.020 0.000 0.636 115 A CB -1.220 17.763 19.000 -0.030 0.000 0.815 115 A HN 0.524 nan 8.150 nan 0.000 0.449 116 T N -0.143 114.309 114.554 -0.171 0.000 2.849 116 T HA -0.131 4.219 4.350 -0.000 0.000 0.270 116 T C 1.521 176.046 174.700 -0.293 0.000 1.066 116 T CA 1.717 63.569 62.100 -0.413 0.000 1.130 116 T CB -0.241 68.313 68.868 -0.523 0.000 0.864 116 T HN 0.714 nan 8.240 nan 0.000 0.481 117 E N -0.687 119.377 120.200 -0.228 0.000 2.435 117 E HA 0.076 4.426 4.350 -0.000 0.000 0.195 117 E C 0.833 176.991 176.600 -0.737 0.000 1.029 117 E CA 0.521 56.660 56.400 -0.434 0.000 0.865 117 E CB 0.128 29.546 29.700 -0.470 0.000 0.833 117 E HN 0.521 nan 8.360 nan 0.000 0.510 118 F N -0.807 119.095 119.950 -0.081 0.000 2.746 118 F HA 0.070 4.597 4.527 -0.000 0.000 0.313 118 F C 1.992 177.765 175.800 -0.045 0.000 1.095 118 F CA 0.019 57.986 58.000 -0.056 0.000 1.224 118 F CB 0.643 39.609 39.000 -0.056 0.000 1.060 118 F HN -0.089 nan 8.300 nan 0.000 0.584 119 S N -0.577 115.149 115.700 0.043 0.000 2.650 119 S HA 0.395 4.865 4.470 -0.000 0.000 0.219 119 S C 1.584 176.202 174.600 0.030 0.000 0.960 119 S CA 0.360 58.586 58.200 0.043 0.000 0.925 119 S CB -0.909 62.321 63.200 0.050 0.000 0.775 119 S HN 0.551 nan 8.310 nan 0.000 0.525 120 G N 3.183 111.986 108.800 0.004 0.000 2.596 120 G HA2 -0.363 3.596 3.960 -0.000 0.000 0.304 120 G HA3 -0.363 3.596 3.960 -0.000 0.000 0.304 120 G C -0.025 174.890 174.900 0.024 0.000 1.189 120 G CA 0.299 45.401 45.100 0.004 0.000 0.986 120 G HN 0.955 nan 8.290 nan 0.000 0.548 121 N N -0.258 118.451 118.700 0.014 0.000 2.696 121 N HA 0.403 5.143 4.740 -0.000 0.000 0.308 121 N C -0.816 174.680 175.510 -0.023 0.000 1.915 121 N CA -0.400 52.649 53.050 -0.002 0.000 0.906 121 N CB 1.806 40.270 38.487 -0.039 0.000 1.284 121 N HN 0.433 nan 8.380 nan 0.000 0.488 122 V N 1.684 121.609 119.914 0.019 0.000 2.370 122 V HA 0.351 4.471 4.120 -0.000 0.000 0.279 122 V C -2.079 174.037 176.094 0.037 0.000 1.029 122 V CA -1.819 60.482 62.300 0.003 0.000 0.870 122 V CB 1.541 33.369 31.823 0.009 0.000 0.984 122 V HN 0.270 nan 8.190 nan 0.000 0.451 123 P HA 0.089 nan 4.420 nan 0.000 0.266 123 P C -0.684 176.673 177.300 0.095 0.000 1.195 123 P CA 0.117 63.173 63.100 -0.073 0.000 0.768 123 P CB 0.533 32.140 31.700 -0.155 0.000 0.838 124 V N 4.940 125.035 119.914 0.301 0.000 2.384 124 V HA 0.291 4.411 4.120 -0.000 0.000 0.287 124 V C 0.058 176.210 176.094 0.097 0.000 1.020 124 V CA -0.475 61.912 62.300 0.146 0.000 0.850 124 V CB 1.086 32.961 31.823 0.087 0.000 0.987 124 V HN 0.349 nan 8.190 nan 0.000 0.436 125 L N 4.196 125.423 121.223 0.007 0.000 2.296 125 L HA 0.512 4.852 4.340 -0.000 0.000 0.286 125 L C -0.075 176.777 176.870 -0.031 0.000 1.023 125 L CA -0.456 54.394 54.840 0.016 0.000 0.812 125 L CB 1.767 43.834 42.059 0.014 0.000 1.223 125 L HN 0.594 nan 8.230 nan 0.000 0.421 126 N N 2.231 120.952 118.700 0.035 0.000 2.444 126 N HA 0.320 5.060 4.740 -0.000 0.000 0.271 126 N C 0.198 175.764 175.510 0.093 0.000 1.069 126 N CA -0.066 52.997 53.050 0.021 0.000 0.965 126 N CB 1.805 40.321 38.487 0.048 0.000 1.092 126 N HN 0.714 nan 8.380 nan 0.000 0.476 127 A N 2.172 124.995 122.820 0.006 0.000 2.503 127 A HA 0.560 4.880 4.320 -0.000 0.000 0.263 127 A C 0.504 178.056 177.584 -0.054 0.000 1.258 127 A CA 0.255 52.382 52.037 0.149 0.000 0.936 127 A CB -0.555 18.479 19.000 0.057 0.000 1.070 127 A HN 0.872 nan 8.150 nan 0.000 0.522 128 G N 0.997 109.733 108.800 -0.107 0.000 2.380 128 G HA2 0.368 4.328 3.960 -0.000 0.000 0.250 128 G HA3 0.368 4.328 3.960 -0.000 0.000 0.250 128 G C -1.782 173.075 174.900 -0.071 0.000 1.578 128 G CA -0.254 44.727 45.100 -0.198 0.000 0.974 128 G HN 0.388 nan 8.290 nan 0.000 0.680 129 D N 1.874 122.258 120.400 -0.026 0.000 2.446 129 D HA 0.582 5.222 4.640 -0.000 0.000 0.251 129 D C 1.207 177.520 176.300 0.021 0.000 1.137 129 D CA 0.427 54.430 54.000 0.005 0.000 0.890 129 D CB 0.737 41.530 40.800 -0.011 0.000 1.071 129 D HN 1.733 nan 8.370 nan 0.000 0.528 130 G N 3.018 111.837 108.800 0.032 0.000 2.614 130 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.303 130 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.303 130 G C 0.722 175.647 174.900 0.043 0.000 1.270 130 G CA 0.841 45.962 45.100 0.035 0.000 0.988 130 G HN 1.140 nan 8.290 nan 0.000 0.551 131 S N 0.820 116.554 115.700 0.057 0.000 2.679 131 S HA 0.271 4.741 4.470 -0.000 0.000 0.233 131 S C 1.110 175.776 174.600 0.110 0.000 0.951 131 S CA 0.898 59.154 58.200 0.093 0.000 0.973 131 S CB 0.394 63.664 63.200 0.117 0.000 0.778 131 S HN 0.813 nan 8.310 nan 0.000 0.477 132 N N 1.568 120.316 118.700 0.080 0.000 2.400 132 N HA 0.134 4.874 4.740 -0.000 0.000 0.228 132 N C 0.188 175.763 175.510 0.108 0.000 1.023 132 N CA 0.773 53.873 53.050 0.082 0.000 1.150 132 N CB 0.150 38.663 38.487 0.042 0.000 1.452 132 N HN 0.274 nan 8.380 nan 0.000 0.605 133 Q N -1.007 118.850 119.800 0.095 0.000 2.496 133 Q HA 0.250 4.590 4.340 -0.000 0.000 0.286 133 Q C -1.141 174.963 176.000 0.173 0.000 1.103 133 Q CA -0.469 55.413 55.803 0.131 0.000 0.813 133 Q CB 1.787 30.589 28.738 0.107 0.000 1.444 133 Q HN 0.545 nan 8.270 nan 0.000 0.443 134 H N 0.464 119.592 119.070 0.095 0.000 2.806 134 H HA 0.264 4.820 4.556 -0.000 0.000 0.218 134 H C -2.244 173.155 175.328 0.119 0.000 1.392 134 H CA -1.943 54.172 56.048 0.113 0.000 1.358 134 H CB 0.444 30.276 29.762 0.116 0.000 1.944 134 H HN 0.244 nan 8.280 nan 0.000 0.530 135 P HA -0.119 nan 4.420 nan 0.000 0.217 135 P C 1.556 178.919 177.300 0.105 0.000 1.148 135 P CA 1.387 64.576 63.100 0.148 0.000 0.828 135 P CB 0.397 32.184 31.700 0.144 0.000 0.783 136 T N -1.361 113.275 114.554 0.137 0.000 2.985 136 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 136 T C 1.834 176.482 174.700 -0.086 0.000 1.076 136 T CA 1.008 63.142 62.100 0.057 0.000 1.135 136 T CB -0.365 68.619 68.868 0.194 0.000 0.890 136 T HN 0.059 nan 8.240 nan 0.000 0.480 137 Q N 0.646 120.272 119.800 -0.290 0.000 2.172 137 Q HA -0.023 4.317 4.340 -0.000 0.000 0.200 137 Q C 2.105 178.056 176.000 -0.081 0.000 0.964 137 Q CA 1.627 57.247 55.803 -0.305 0.000 0.855 137 Q CB -0.468 27.882 28.738 -0.647 0.000 0.918 137 Q HN 0.380 nan 8.270 nan 0.000 0.444 138 T N 0.749 115.285 114.554 -0.030 0.000 2.904 138 T HA 0.002 4.352 4.350 -0.000 0.000 0.267 138 T C 1.597 176.335 174.700 0.063 0.000 1.059 138 T CA 0.883 63.001 62.100 0.030 0.000 1.137 138 T CB -0.080 68.815 68.868 0.046 0.000 0.879 138 T HN 0.211 nan 8.240 nan 0.000 0.467 139 L N 0.943 122.201 121.223 0.058 0.000 2.056 139 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 139 L C 2.463 179.397 176.870 0.106 0.000 1.078 139 L CA 1.132 56.020 54.840 0.080 0.000 0.749 139 L CB -0.689 41.401 42.059 0.052 0.000 0.901 139 L HN 0.338 nan 8.230 nan 0.000 0.433 140 L N -2.913 118.357 121.223 0.079 0.000 2.217 140 L HA -0.041 4.299 4.340 -0.000 0.000 0.211 140 L C 1.811 178.818 176.870 0.228 0.000 1.107 140 L CA 1.491 56.419 54.840 0.146 0.000 0.783 140 L CB -0.685 41.416 42.059 0.069 0.000 0.919 140 L HN 0.027 nan 8.230 nan 0.000 0.442 141 D N 0.741 121.249 120.400 0.180 0.000 2.103 141 D HA -0.085 4.555 4.640 -0.000 0.000 0.199 141 D C 2.394 178.799 176.300 0.175 0.000 0.978 141 D CA 1.570 55.697 54.000 0.212 0.000 0.829 141 D CB -0.255 40.664 40.800 0.199 0.000 0.981 141 D HN 0.379 nan 8.370 nan 0.000 0.464 142 L N 0.067 121.372 121.223 0.137 0.000 2.012 142 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 142 L C 2.438 179.390 176.870 0.137 0.000 1.073 142 L CA 0.964 55.862 54.840 0.097 0.000 0.748 142 L CB -0.428 41.688 42.059 0.095 0.000 0.891 142 L HN -0.009 nan 8.230 nan 0.000 0.431 143 F N 0.967 120.949 119.950 0.054 0.000 2.095 143 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 143 F C 2.508 178.359 175.800 0.085 0.000 1.104 143 F CA 2.145 60.185 58.000 0.067 0.000 1.232 143 F CB -0.597 38.462 39.000 0.097 0.000 0.987 143 F HN -0.043 nan 8.300 nan 0.000 0.475 144 T N 1.459 116.093 114.554 0.135 0.000 2.833 144 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 144 T C 2.169 176.868 174.700 -0.002 0.000 1.054 144 T CA 1.716 63.860 62.100 0.073 0.000 1.135 144 T CB -0.403 68.620 68.868 0.258 0.000 0.869 144 T HN 0.292 nan 8.240 nan 0.000 0.466 145 I N 0.792 121.365 120.570 0.006 0.000 2.202 145 I HA -0.181 3.988 4.170 -0.000 0.000 0.242 145 I C 2.866 178.911 176.117 -0.120 0.000 1.091 145 I CA 1.275 62.548 61.300 -0.045 0.000 1.368 145 I CB -0.467 37.516 38.000 -0.028 0.000 1.058 145 I HN 0.267 nan 8.210 nan 0.000 0.410 146 Q N 1.171 120.887 119.800 -0.140 0.000 2.030 146 Q HA -0.309 4.031 4.340 -0.000 0.000 0.204 146 Q C 2.204 178.078 176.000 -0.209 0.000 0.986 146 Q CA 2.281 57.982 55.803 -0.169 0.000 0.843 146 Q CB -0.144 28.511 28.738 -0.139 0.000 0.904 146 Q HN 0.474 nan 8.270 nan 0.000 0.420 147 E N -0.839 119.164 120.200 -0.328 0.000 2.153 147 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 147 E C 1.615 178.089 176.600 -0.211 0.000 0.988 147 E CA 1.712 57.913 56.400 -0.332 0.000 0.811 147 E CB 0.064 29.410 29.700 -0.589 0.000 0.746 147 E HN 0.576 nan 8.360 nan 0.000 0.466 148 T N -2.172 112.259 114.554 -0.205 0.000 3.044 148 T HA 0.059 4.409 4.350 -0.000 0.000 0.255 148 T C 1.656 176.227 174.700 -0.215 0.000 1.073 148 T CA 0.002 61.950 62.100 -0.253 0.000 1.125 148 T CB 0.264 68.888 68.868 -0.406 0.000 0.908 148 T HN -0.014 nan 8.240 nan 0.000 0.480 149 Q N 0.688 120.383 119.800 -0.175 0.000 2.384 149 Q HA 0.336 4.676 4.340 -0.000 0.000 0.207 149 Q C 1.970 177.895 176.000 -0.125 0.000 0.904 149 Q CA 0.785 56.502 55.803 -0.144 0.000 0.933 149 Q CB 0.093 28.754 28.738 -0.128 0.000 1.077 149 Q HN 0.740 nan 8.270 nan 0.000 0.522 150 G N 2.212 110.937 108.800 -0.125 0.000 2.245 150 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.264 150 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.264 150 G C 0.314 175.157 174.900 -0.094 0.000 0.985 150 G CA 0.814 45.853 45.100 -0.102 0.000 0.625 150 G HN 0.443 nan 8.290 nan 0.000 0.536 151 R N -2.159 118.274 120.500 -0.112 0.000 2.781 151 R HA 0.766 5.106 4.340 -0.000 0.000 0.269 151 R C -0.396 175.799 176.300 -0.176 0.000 1.025 151 R CA -1.121 54.908 56.100 -0.118 0.000 0.914 151 R CB 0.488 30.733 30.300 -0.091 0.000 1.236 151 R HN 0.190 nan 8.270 nan 0.000 0.465 152 L N 0.839 121.907 121.223 -0.258 0.000 2.959 152 L HA 0.308 4.647 4.340 -0.000 0.000 0.259 152 L C -1.131 175.569 176.870 -0.284 0.000 1.185 152 L CA 0.287 54.870 54.840 -0.427 0.000 0.998 152 L CB -0.355 41.139 42.059 -0.942 0.000 1.337 152 L HN 0.797 nan 8.230 nan 0.000 0.555 153 D N -3.523 116.812 120.400 -0.109 0.000 2.523 153 D HA 0.390 5.030 4.640 -0.000 0.000 0.236 153 D C -0.078 176.192 176.300 -0.050 0.000 1.094 153 D CA -0.793 53.206 54.000 -0.001 0.000 0.942 153 D CB 0.348 41.205 40.800 0.096 0.000 1.447 153 D HN -0.068 nan 8.370 nan 0.000 0.479 154 N N -1.436 117.235 118.700 -0.047 0.000 2.747 154 N HA -0.171 4.568 4.740 -0.000 0.000 0.249 154 N C -1.004 174.409 175.510 -0.162 0.000 1.107 154 N CA 0.362 53.355 53.050 -0.095 0.000 0.707 154 N CB -1.255 37.177 38.487 -0.092 0.000 1.054 154 N HN 0.402 nan 8.380 nan 0.000 0.555 155 L N 0.115 121.248 121.223 -0.150 0.000 2.360 155 L HA 0.384 4.724 4.340 -0.000 0.000 0.271 155 L C 0.538 177.341 176.870 -0.111 0.000 1.057 155 L CA -0.625 54.120 54.840 -0.157 0.000 0.803 155 L CB 0.947 42.922 42.059 -0.141 0.000 1.207 155 L HN 0.246 nan 8.230 nan 0.000 0.445 156 H N 1.428 120.412 119.070 -0.143 0.000 2.638 156 H HA 0.393 4.949 4.556 -0.000 0.000 0.303 156 H C -1.011 174.283 175.328 -0.057 0.000 1.034 156 H CA -0.748 55.238 56.048 -0.104 0.000 1.225 156 H CB 1.521 31.323 29.762 0.066 0.000 1.394 156 H HN 0.184 nan 8.280 nan 0.000 0.477 157 V N 3.033 122.905 119.914 -0.070 0.000 2.384 157 V HA 0.464 4.584 4.120 -0.000 0.000 0.287 157 V C 0.054 176.244 176.094 0.160 0.000 1.020 157 V CA -0.694 61.619 62.300 0.022 0.000 0.850 157 V CB 1.321 33.113 31.823 -0.051 0.000 0.987 157 V HN 0.826 nan 8.190 nan 0.000 0.436 158 A N 7.237 130.195 122.820 0.231 0.000 2.305 158 A HA 0.908 5.228 4.320 -0.000 0.000 0.322 158 A C -0.341 177.425 177.584 0.304 0.000 1.187 158 A CA -0.578 51.625 52.037 0.276 0.000 0.825 158 A CB 0.824 19.934 19.000 0.183 0.000 1.164 158 A HN 0.767 nan 8.150 nan 0.000 0.498 159 M N 3.000 122.821 119.600 0.369 0.000 2.253 159 M HA 0.443 4.922 4.480 -0.000 0.000 0.314 159 M C -1.304 175.205 176.300 0.348 0.000 1.019 159 M CA -0.565 54.970 55.300 0.391 0.000 0.932 159 M CB 1.558 34.428 32.600 0.451 0.000 1.606 159 M HN 0.287 nan 8.290 nan 0.000 0.430 160 V N 2.323 122.403 119.914 0.276 0.000 2.487 160 V HA 0.947 5.067 4.120 -0.000 0.000 0.298 160 V C 0.442 176.660 176.094 0.207 0.000 1.028 160 V CA 0.129 62.587 62.300 0.265 0.000 0.860 160 V CB 1.406 33.361 31.823 0.220 0.000 0.991 160 V HN 1.180 nan 8.190 nan 0.000 0.427 161 G N 4.541 113.444 108.800 0.171 0.000 2.204 161 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.153 161 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.153 161 G C -1.183 173.676 174.900 -0.068 0.000 1.295 161 G CA -0.034 45.092 45.100 0.043 0.000 1.257 161 G HN 0.719 nan 8.290 nan 0.000 0.495 162 D N 1.418 121.797 120.400 -0.035 0.000 2.412 162 D HA 0.571 5.211 4.640 -0.000 0.000 0.224 162 D C 1.387 177.657 176.300 -0.050 0.000 1.093 162 D CA -0.496 53.476 54.000 -0.046 0.000 0.850 162 D CB 0.730 41.551 40.800 0.036 0.000 1.046 162 D HN 0.331 nan 8.370 nan 0.000 0.507 163 L N 3.246 124.416 121.223 -0.088 0.000 2.554 163 L HA 0.154 4.494 4.340 -0.000 0.000 0.225 163 L C 2.221 179.033 176.870 -0.096 0.000 1.104 163 L CA 0.021 54.799 54.840 -0.105 0.000 0.866 163 L CB 0.102 42.080 42.059 -0.135 0.000 1.047 163 L HN 0.352 nan 8.230 nan 0.000 0.468 164 K N 0.144 120.437 120.400 -0.177 0.000 2.076 164 K HA -0.110 4.209 4.320 -0.000 0.000 0.204 164 K C 1.434 177.883 176.600 -0.252 0.000 1.051 164 K CA 1.417 57.523 56.287 -0.302 0.000 0.949 164 K CB 0.174 32.294 32.500 -0.633 0.000 0.726 164 K HN 0.167 nan 8.250 nan 0.000 0.443 165 Y N -0.618 119.707 120.300 0.042 0.000 2.445 165 Y HA 0.291 4.841 4.550 -0.000 0.000 0.247 165 Y C 0.864 176.725 175.900 -0.065 0.000 1.129 165 Y CA -0.326 57.801 58.100 0.046 0.000 1.251 165 Y CB 0.539 39.020 38.460 0.035 0.000 1.176 165 Y HN -0.041 nan 8.280 nan 0.000 0.522 166 G N 2.261 111.017 108.800 -0.073 0.000 2.367 166 G HA2 0.053 4.013 3.960 -0.000 0.000 0.282 166 G HA3 0.053 4.013 3.960 -0.000 0.000 0.282 166 G C 1.224 175.900 174.900 -0.373 0.000 1.140 166 G CA -0.402 44.616 45.100 -0.136 0.000 1.088 166 G HN 0.340 nan 8.290 nan 0.000 0.431 167 R N 1.636 122.049 120.500 -0.145 0.000 2.189 167 R HA -0.116 4.224 4.340 -0.000 0.000 0.223 167 R C 1.795 178.078 176.300 -0.028 0.000 1.092 167 R CA 1.904 57.961 56.100 -0.071 0.000 0.989 167 R CB -0.633 29.722 30.300 0.092 0.000 0.876 167 R HN 0.527 nan 8.270 nan 0.000 0.457 168 T N -0.977 113.579 114.554 0.004 0.000 2.937 168 T HA -0.041 4.308 4.350 -0.000 0.000 0.260 168 T C 2.128 176.808 174.700 -0.033 0.000 1.051 168 T CA 1.004 63.135 62.100 0.051 0.000 1.141 168 T CB -0.563 68.395 68.868 0.150 0.000 0.879 168 T HN 0.152 nan 8.240 nan 0.000 0.459 169 V N 0.104 119.970 119.914 -0.080 0.000 2.490 169 V HA -0.161 3.959 4.120 -0.000 0.000 0.250 169 V C 2.348 178.381 176.094 -0.102 0.000 1.061 169 V CA 1.670 63.905 62.300 -0.107 0.000 1.064 169 V CB -1.581 30.204 31.823 -0.063 0.000 0.670 169 V HN 0.590 nan 8.190 nan 0.000 0.461 170 H N 1.232 120.249 119.070 -0.087 0.000 2.326 170 H HA -0.065 4.491 4.556 -0.000 0.000 0.301 170 H C 2.629 177.903 175.328 -0.090 0.000 1.081 170 H CA 1.486 57.453 56.048 -0.135 0.000 1.334 170 H CB -0.043 29.669 29.762 -0.083 0.000 1.385 170 H HN 0.499 nan 8.280 nan 0.000 0.504 171 S N 0.831 116.582 115.700 0.086 0.000 2.383 171 S HA -0.115 4.354 4.470 -0.000 0.000 0.227 171 S C 2.073 176.683 174.600 0.016 0.000 1.026 171 S CA 0.810 59.047 58.200 0.062 0.000 0.981 171 S CB -0.206 63.042 63.200 0.081 0.000 0.818 171 S HN 0.183 nan 8.310 nan 0.000 0.472 172 L N 1.903 123.101 121.223 -0.042 0.000 2.217 172 L HA -0.017 4.323 4.340 -0.000 0.000 0.211 172 L C 2.135 178.995 176.870 -0.015 0.000 1.107 172 L CA 1.494 56.296 54.840 -0.062 0.000 0.783 172 L CB -1.021 40.893 42.059 -0.242 0.000 0.919 172 L HN 0.186 nan 8.230 nan 0.000 0.442 173 T N -1.042 113.471 114.554 -0.069 0.000 2.777 173 T HA -0.204 4.146 4.350 -0.000 0.000 0.266 173 T C 1.819 176.458 174.700 -0.102 0.000 1.040 173 T CA 1.625 63.624 62.100 -0.168 0.000 1.141 173 T CB -0.139 68.553 68.868 -0.294 0.000 0.868 173 T HN 0.419 nan 8.240 nan 0.000 0.444 174 Q N 0.360 120.131 119.800 -0.049 0.000 2.084 174 Q HA -0.028 4.312 4.340 -0.000 0.000 0.202 174 Q C 2.629 178.669 176.000 0.066 0.000 0.978 174 Q CA 1.441 57.246 55.803 0.003 0.000 0.844 174 Q CB -0.270 28.479 28.738 0.019 0.000 0.898 174 Q HN 0.563 nan 8.270 nan 0.000 0.426 175 A N 0.488 123.366 122.820 0.097 0.000 1.855 175 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 175 A C 1.966 179.717 177.584 0.277 0.000 1.191 175 A CA 1.002 53.141 52.037 0.169 0.000 0.613 175 A CB -0.682 18.411 19.000 0.155 0.000 0.829 175 A HN 0.329 nan 8.150 nan 0.000 0.442 176 L N -0.669 120.713 121.223 0.266 0.000 2.265 176 L HA -0.153 4.187 4.340 -0.000 0.000 0.215 176 L C 2.715 179.828 176.870 0.405 0.000 1.117 176 L CA 0.735 55.797 54.840 0.369 0.000 0.782 176 L CB -0.349 41.964 42.059 0.423 0.000 0.914 176 L HN 0.460 nan 8.230 nan 0.000 0.441 177 A N -0.621 122.367 122.820 0.280 0.000 2.208 177 A HA -0.085 4.235 4.320 -0.000 0.000 0.209 177 A C 2.134 179.804 177.584 0.144 0.000 1.161 177 A CA 0.601 52.767 52.037 0.215 0.000 0.782 177 A CB -0.176 18.887 19.000 0.105 0.000 0.816 177 A HN 0.252 nan 8.150 nan 0.000 0.477 178 K N -1.393 119.086 120.400 0.131 0.000 2.365 178 K HA 0.114 4.434 4.320 -0.000 0.000 0.199 178 K C -0.535 175.930 176.600 -0.225 0.000 1.045 178 K CA 0.405 56.649 56.287 -0.072 0.000 0.962 178 K CB -0.016 32.389 32.500 -0.158 0.000 0.759 178 K HN 0.488 nan 8.250 nan 0.000 0.469 179 F N 0.377 120.370 119.950 0.072 0.000 2.572 179 F HA 0.228 4.755 4.527 -0.000 0.000 0.342 179 F C 0.551 176.384 175.800 0.055 0.000 1.064 179 F CA -1.044 56.989 58.000 0.056 0.000 1.008 179 F CB 0.888 39.919 39.000 0.052 0.000 1.303 179 F HN -0.207 nan 8.300 nan 0.000 0.492 180 D N -0.064 120.470 120.400 0.223 0.000 2.210 180 D HA 0.339 4.978 4.640 -0.000 0.000 0.249 180 D C 0.693 177.044 176.300 0.086 0.000 1.062 180 D CA 0.679 54.752 54.000 0.123 0.000 0.891 180 D CB 1.568 42.420 40.800 0.086 0.000 1.186 180 D HN 0.811 nan 8.370 nan 0.000 0.432 181 G N 2.356 111.193 108.800 0.062 0.000 2.166 181 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 181 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 181 G C 0.345 175.235 174.900 -0.017 0.000 0.986 181 G CA -0.164 44.950 45.100 0.024 0.000 0.683 181 G HN 0.502 nan 8.290 nan 0.000 0.527 182 N N 0.307 118.989 118.700 -0.030 0.000 2.525 182 N HA 0.420 5.160 4.740 -0.000 0.000 0.271 182 N C 0.461 175.794 175.510 -0.294 0.000 1.194 182 N CA 0.155 53.083 53.050 -0.203 0.000 0.964 182 N CB 0.565 38.868 38.487 -0.307 0.000 1.126 182 N HN 0.367 nan 8.380 nan 0.000 0.452 183 R N 1.266 121.491 120.500 -0.459 0.000 2.494 183 R HA 0.418 4.758 4.340 -0.000 0.000 0.305 183 R C -0.871 174.894 176.300 -0.891 0.000 0.959 183 R CA -0.573 55.225 56.100 -0.502 0.000 0.864 183 R CB 1.009 31.084 30.300 -0.375 0.000 1.159 183 R HN 0.392 nan 8.270 nan 0.000 0.446 184 F N 2.357 122.038 119.950 -0.448 0.000 2.469 184 F HA 0.397 4.924 4.527 -0.000 0.000 0.332 184 F C -0.404 174.883 175.800 -0.856 0.000 1.103 184 F CA -0.683 56.968 58.000 -0.581 0.000 0.979 184 F CB 1.151 39.849 39.000 -0.503 0.000 1.137 184 F HN 0.328 nan 8.300 nan 0.000 0.463 185 Y N 2.835 122.989 120.300 -0.243 0.000 2.328 185 Y HA 0.530 5.079 4.550 -0.000 0.000 0.336 185 Y C -0.977 174.847 175.900 -0.127 0.000 0.960 185 Y CA -1.255 56.766 58.100 -0.131 0.000 1.134 185 Y CB 0.999 39.426 38.460 -0.054 0.000 1.166 185 Y HN 0.306 nan 8.280 nan 0.000 0.464 186 F N 4.162 124.378 119.950 0.443 0.000 2.427 186 F HA 0.604 5.131 4.527 -0.000 0.000 0.346 186 F C -0.404 175.569 175.800 0.289 0.000 1.120 186 F CA -1.550 56.627 58.000 0.294 0.000 1.033 186 F CB 1.071 40.188 39.000 0.194 0.000 1.126 186 F HN 0.236 nan 8.300 nan 0.000 0.462 187 I N 3.315 124.147 120.570 0.437 0.000 2.466 187 I HA 0.658 4.828 4.170 -0.000 0.000 0.279 187 I C -0.525 175.854 176.117 0.437 0.000 1.033 187 I CA -0.167 61.379 61.300 0.409 0.000 1.123 187 I CB 1.193 39.395 38.000 0.337 0.000 1.237 187 I HN 0.699 nan 8.210 nan 0.000 0.460 188 A N 7.680 130.690 122.820 0.317 0.000 2.515 188 A HA 0.935 5.255 4.320 -0.000 0.000 0.298 188 A C -2.836 174.651 177.584 -0.162 0.000 1.059 188 A CA -1.528 50.500 52.037 -0.014 0.000 0.698 188 A CB 1.558 20.538 19.000 -0.033 0.000 1.289 188 A HN 0.343 nan 8.150 nan 0.000 0.404 189 P HA 0.089 nan 4.420 nan 0.000 0.269 189 P C -0.229 176.995 177.300 -0.127 0.000 1.215 189 P CA 0.021 62.948 63.100 -0.289 0.000 0.780 189 P CB 0.691 32.151 31.700 -0.400 0.000 0.898 190 D N 1.806 122.180 120.400 -0.043 0.000 2.133 190 D HA -0.179 4.461 4.640 -0.000 0.000 0.195 190 D C 1.774 178.048 176.300 -0.043 0.000 0.997 190 D CA 1.957 55.945 54.000 -0.021 0.000 0.840 190 D CB -0.451 40.354 40.800 0.007 0.000 0.947 190 D HN 0.479 nan 8.370 nan 0.000 0.452 191 A N 0.249 123.042 122.820 -0.046 0.000 2.119 191 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 191 A C 1.985 179.523 177.584 -0.077 0.000 1.153 191 A CA 0.435 52.450 52.037 -0.037 0.000 0.692 191 A CB -0.220 18.780 19.000 0.001 0.000 0.799 191 A HN 0.191 nan 8.150 nan 0.000 0.458 192 L N -0.271 120.882 121.223 -0.117 0.000 2.965 192 L HA 0.333 4.673 4.340 -0.000 0.000 0.254 192 L C 0.964 177.726 176.870 -0.180 0.000 1.220 192 L CA -0.452 54.292 54.840 -0.159 0.000 1.023 192 L CB -0.011 41.964 42.059 -0.139 0.000 1.355 192 L HN 0.314 nan 8.230 nan 0.000 0.545 193 A N 0.728 123.452 122.820 -0.160 0.000 2.507 193 A HA 0.157 4.476 4.320 -0.000 0.000 0.235 193 A C 0.170 177.615 177.584 -0.233 0.000 1.070 193 A CA -0.173 51.769 52.037 -0.159 0.000 0.768 193 A CB 0.121 19.047 19.000 -0.123 0.000 1.011 193 A HN 0.307 nan 8.150 nan 0.000 0.502 194 M N 4.137 123.554 119.600 -0.304 0.000 2.184 194 M HA 0.302 4.782 4.480 -0.000 0.000 0.351 194 M C -1.973 174.046 176.300 -0.468 0.000 1.395 194 M CA -1.818 53.211 55.300 -0.452 0.000 1.117 194 M CB 0.328 32.439 32.600 -0.815 0.000 1.708 194 M HN 0.471 nan 8.290 nan 0.000 0.468 195 P HA -0.050 nan 4.420 nan 0.000 0.267 195 P C -0.286 176.733 177.300 -0.468 0.000 1.200 195 P CA 0.086 62.926 63.100 -0.434 0.000 0.772 195 P CB 0.607 32.032 31.700 -0.459 0.000 0.855 196 Q N 2.572 122.214 119.800 -0.263 0.000 2.118 196 Q HA -0.240 4.100 4.340 -0.000 0.000 0.211 196 Q C 2.091 177.991 176.000 -0.167 0.000 0.998 196 Q CA 2.343 58.036 55.803 -0.184 0.000 0.872 196 Q CB -1.455 27.244 28.738 -0.066 0.000 0.925 196 Q HN 0.685 nan 8.270 nan 0.000 0.414 197 Y N -1.998 118.183 120.300 -0.198 0.000 2.384 197 Y HA -0.105 4.444 4.550 -0.000 0.000 0.289 197 Y C 1.661 177.439 175.900 -0.204 0.000 1.152 197 Y CA 0.642 58.638 58.100 -0.174 0.000 1.258 197 Y CB -0.386 37.977 38.460 -0.162 0.000 0.979 197 Y HN 0.068 nan 8.280 nan 0.000 0.549 198 I N 0.647 120.837 120.570 -0.632 0.000 2.296 198 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 198 I C 2.457 178.298 176.117 -0.460 0.000 1.087 198 I CA 0.896 61.842 61.300 -0.591 0.000 1.393 198 I CB -0.955 36.579 38.000 -0.777 0.000 1.093 198 I HN 0.362 nan 8.210 nan 0.000 0.421 199 L N 0.364 121.259 121.223 -0.546 0.000 2.042 199 L HA -0.262 4.077 4.340 -0.000 0.000 0.210 199 L C 2.199 178.946 176.870 -0.205 0.000 1.076 199 L CA 1.554 56.050 54.840 -0.573 0.000 0.749 199 L CB -0.834 40.832 42.059 -0.654 0.000 0.893 199 L HN 0.235 nan 8.230 nan 0.000 0.432 200 D N -0.381 119.946 120.400 -0.122 0.000 2.097 200 D HA -0.216 4.423 4.640 -0.000 0.000 0.195 200 D C 2.167 178.469 176.300 0.003 0.000 0.989 200 D CA 1.042 55.036 54.000 -0.010 0.000 0.827 200 D CB -0.157 40.640 40.800 -0.005 0.000 0.966 200 D HN 0.158 nan 8.370 nan 0.000 0.456 201 M N 0.354 119.932 119.600 -0.038 0.000 2.108 201 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 201 M C 1.985 178.289 176.300 0.006 0.000 1.066 201 M CA 1.179 56.469 55.300 -0.017 0.000 1.107 201 M CB -0.347 32.227 32.600 -0.044 0.000 1.356 201 M HN 0.032 nan 8.290 nan 0.000 0.406 202 L N -0.176 121.036 121.223 -0.018 0.000 2.046 202 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 202 L C 2.149 179.135 176.870 0.193 0.000 1.077 202 L CA 1.302 56.190 54.840 0.079 0.000 0.747 202 L CB -1.045 41.044 42.059 0.050 0.000 0.896 202 L HN 0.253 nan 8.230 nan 0.000 0.432 203 D N -0.064 120.474 120.400 0.231 0.000 2.084 203 D HA -0.229 4.411 4.640 -0.000 0.000 0.194 203 D C 2.051 178.427 176.300 0.126 0.000 0.990 203 D CA 1.151 55.286 54.000 0.224 0.000 0.826 203 D CB -0.169 40.763 40.800 0.220 0.000 0.971 203 D HN 0.309 nan 8.370 nan 0.000 0.453 204 E N 0.601 120.856 120.200 0.091 0.000 2.209 204 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 204 E C 1.091 177.728 176.600 0.061 0.000 0.993 204 E CA 0.907 57.345 56.400 0.062 0.000 0.819 204 E CB 0.092 29.820 29.700 0.046 0.000 0.745 204 E HN 0.028 nan 8.360 nan 0.000 0.477 205 K N -1.007 119.437 120.400 0.074 0.000 2.437 205 K HA 0.098 4.418 4.320 -0.000 0.000 0.198 205 K C 0.561 177.210 176.600 0.081 0.000 1.024 205 K CA 0.567 56.896 56.287 0.070 0.000 1.148 205 K CB 0.419 32.962 32.500 0.072 0.000 0.860 205 K HN 0.268 nan 8.250 nan 0.000 0.515 206 G N 1.155 110.007 108.800 0.087 0.000 2.179 206 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.257 206 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.257 206 G C 0.027 174.988 174.900 0.101 0.000 1.010 206 G CA 0.167 45.315 45.100 0.079 0.000 0.736 206 G HN 0.289 nan 8.290 nan 0.000 0.513 207 I N 0.945 121.611 120.570 0.159 0.000 2.440 207 I HA 0.559 4.729 4.170 -0.000 0.000 0.294 207 I C 0.965 177.225 176.117 0.239 0.000 0.995 207 I CA -0.476 60.948 61.300 0.206 0.000 1.306 207 I CB 1.688 39.856 38.000 0.281 0.000 1.407 207 I HN 0.252 nan 8.210 nan 0.000 0.501 208 A N 8.092 131.000 122.820 0.147 0.000 2.362 208 A HA 0.461 4.781 4.320 -0.000 0.000 0.276 208 A C -0.741 176.907 177.584 0.108 0.000 1.153 208 A CA -0.306 51.750 52.037 0.032 0.000 0.813 208 A CB 0.137 19.098 19.000 -0.066 0.000 1.081 208 A HN 0.794 nan 8.150 nan 0.000 0.507 209 W N 1.297 122.593 121.300 -0.007 0.000 3.031 209 W HA 0.744 5.404 4.660 -0.000 0.000 0.337 209 W C -0.731 175.747 176.519 -0.068 0.000 1.187 209 W CA -0.537 56.756 57.345 -0.087 0.000 1.166 209 W CB 0.914 30.406 29.460 0.054 0.000 1.437 209 W HN 1.015 nan 8.180 nan 0.000 0.551 210 S N 0.865 116.611 115.700 0.078 0.000 2.579 210 S HA 0.716 5.186 4.470 -0.000 0.000 0.272 210 S C -1.792 172.984 174.600 0.293 0.000 1.141 210 S CA -0.871 57.375 58.200 0.076 0.000 0.843 210 S CB 2.199 65.431 63.200 0.053 0.000 1.122 210 S HN 0.338 nan 8.310 nan 0.000 0.468 211 L N 2.616 123.938 121.223 0.164 0.000 2.309 211 L HA 0.621 4.961 4.340 -0.000 0.000 0.282 211 L C -0.050 176.724 176.870 -0.161 0.000 1.036 211 L CA 0.124 55.085 54.840 0.201 0.000 0.806 211 L CB 0.769 42.973 42.059 0.241 0.000 1.220 211 L HN 0.810 nan 8.230 nan 0.000 0.429 212 H N 0.722 119.911 119.070 0.199 0.000 2.946 212 H HA 0.417 4.973 4.556 -0.000 0.000 0.365 212 H C -0.246 175.158 175.328 0.127 0.000 1.197 212 H CA -0.324 55.795 56.048 0.118 0.000 1.131 212 H CB 2.182 31.979 29.762 0.059 0.000 1.849 212 H HN 0.515 nan 8.280 nan 0.000 0.555 213 S N -0.395 115.406 115.700 0.169 0.000 2.650 213 S HA 0.204 4.674 4.470 -0.000 0.000 0.240 213 S C 0.354 174.960 174.600 0.010 0.000 1.007 213 S CA -0.413 57.868 58.200 0.136 0.000 0.984 213 S CB 0.519 63.788 63.200 0.115 0.000 0.910 213 S HN 0.384 nan 8.310 nan 0.000 0.509 214 S N 0.249 115.952 115.700 0.004 0.000 2.546 214 S HA 0.566 5.036 4.470 -0.000 0.000 0.272 214 S C 0.539 175.095 174.600 -0.074 0.000 1.140 214 S CA -0.842 57.303 58.200 -0.091 0.000 0.920 214 S CB 0.762 63.919 63.200 -0.072 0.000 1.083 214 S HN 0.268 nan 8.310 nan 0.000 0.476 215 I N 3.080 123.581 120.570 -0.116 0.000 2.394 215 I HA -0.092 4.078 4.170 -0.000 0.000 0.251 215 I C 2.247 178.283 176.117 -0.135 0.000 1.136 215 I CA 1.366 62.600 61.300 -0.110 0.000 1.425 215 I CB -0.305 37.640 38.000 -0.092 0.000 1.079 215 I HN 0.836 nan 8.210 nan 0.000 0.425 216 E N 1.489 121.619 120.200 -0.116 0.000 2.511 216 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 216 E C 1.549 178.070 176.600 -0.133 0.000 1.066 216 E CA 0.498 56.829 56.400 -0.116 0.000 0.871 216 E CB -0.229 29.417 29.700 -0.091 0.000 0.863 216 E HN 0.528 nan 8.360 nan 0.000 0.520 217 E N 0.201 120.317 120.200 -0.141 0.000 2.208 217 E HA -0.059 4.290 4.350 -0.000 0.000 0.193 217 E C 1.461 177.876 176.600 -0.308 0.000 0.988 217 E CA 0.760 57.066 56.400 -0.156 0.000 0.828 217 E CB 0.507 30.168 29.700 -0.065 0.000 0.763 217 E HN 0.163 nan 8.360 nan 0.000 0.478 218 V N 0.076 119.751 119.914 -0.397 0.000 3.548 218 V HA -0.029 4.091 4.120 -0.000 0.000 0.279 218 V C 1.373 177.218 176.094 -0.414 0.000 1.446 218 V CA 0.097 62.045 62.300 -0.587 0.000 1.023 218 V CB 0.450 31.701 31.823 -0.953 0.000 0.820 218 V HN 0.182 nan 8.190 nan 0.000 0.438 219 M N 1.842 121.285 119.600 -0.261 0.000 2.204 219 M HA -0.257 4.223 4.480 -0.000 0.000 0.255 219 M C 2.140 178.344 176.300 -0.159 0.000 1.073 219 M CA 2.782 57.974 55.300 -0.181 0.000 1.084 219 M CB -1.060 31.460 32.600 -0.134 0.000 1.289 219 M HN 0.353 nan 8.290 nan 0.000 0.419 220 A N -0.797 121.935 122.820 -0.147 0.000 1.997 220 A HA -0.199 4.121 4.320 -0.000 0.000 0.221 220 A C 1.910 179.447 177.584 -0.078 0.000 1.172 220 A CA 2.132 54.107 52.037 -0.102 0.000 0.645 220 A CB -0.776 18.166 19.000 -0.096 0.000 0.813 220 A HN 0.704 nan 8.150 nan 0.000 0.454 221 E N -1.037 119.094 120.200 -0.116 0.000 2.474 221 E HA 0.201 4.551 4.350 -0.000 0.000 0.195 221 E C -0.287 176.374 176.600 0.101 0.000 1.039 221 E CA -0.068 56.324 56.400 -0.012 0.000 0.881 221 E CB 0.325 29.947 29.700 -0.130 0.000 0.970 221 E HN 0.302 nan 8.360 nan 0.000 0.486 222 V N 1.988 121.897 119.914 -0.009 0.000 2.539 222 V HA 0.052 4.171 4.120 -0.000 0.000 0.292 222 V C 0.546 176.662 176.094 0.036 0.000 1.045 222 V CA -0.063 62.259 62.300 0.037 0.000 0.945 222 V CB 1.757 33.537 31.823 -0.073 0.000 0.993 222 V HN -0.018 nan 8.190 nan 0.000 0.464 223 D N 3.189 123.625 120.400 0.061 0.000 2.490 223 D HA 0.230 4.870 4.640 -0.000 0.000 0.244 223 D C 0.047 176.349 176.300 0.003 0.000 0.979 223 D CA 0.795 54.799 54.000 0.006 0.000 0.924 223 D CB 0.614 41.404 40.800 -0.016 0.000 1.075 223 D HN 0.217 nan 8.370 nan 0.000 0.488 224 I N 1.746 122.340 120.570 0.041 0.000 2.466 224 I HA 0.246 4.416 4.170 -0.000 0.000 0.289 224 I C -0.841 175.346 176.117 0.118 0.000 1.026 224 I CA -0.919 60.425 61.300 0.075 0.000 1.078 224 I CB 2.236 40.291 38.000 0.092 0.000 1.249 224 I HN -0.132 nan 8.210 nan 0.000 0.429 225 L N 8.525 129.822 121.223 0.123 0.000 2.318 225 L HA 0.454 4.794 4.340 -0.000 0.000 0.277 225 L C -1.652 175.329 176.870 0.183 0.000 1.008 225 L CA -0.351 54.571 54.840 0.137 0.000 0.846 225 L CB 1.074 43.175 42.059 0.070 0.000 1.220 225 L HN 0.428 nan 8.230 nan 0.000 0.423 226 Y N 6.152 126.515 120.300 0.104 0.000 2.369 226 Y HA 0.607 5.157 4.550 -0.000 0.000 0.337 226 Y C -0.496 175.440 175.900 0.060 0.000 0.961 226 Y CA -0.761 57.392 58.100 0.089 0.000 1.186 226 Y CB 0.986 39.509 38.460 0.104 0.000 1.139 226 Y HN 0.550 nan 8.280 nan 0.000 0.494 227 M N 4.709 124.202 119.600 -0.178 0.000 2.318 227 M HA 0.360 4.839 4.480 -0.000 0.000 0.347 227 M C -0.240 175.833 176.300 -0.377 0.000 1.175 227 M CA -0.185 55.042 55.300 -0.122 0.000 1.075 227 M CB 1.642 34.239 32.600 -0.006 0.000 1.614 227 M HN 0.576 nan 8.290 nan 0.000 0.456 228 T N 1.461 115.895 114.554 -0.200 0.000 2.930 228 T HA 0.585 4.935 4.350 -0.000 0.000 0.290 228 T C -0.543 174.121 174.700 -0.061 0.000 1.052 228 T CA -0.866 61.078 62.100 -0.260 0.000 1.017 228 T CB 1.925 70.753 68.868 -0.068 0.000 1.137 228 T HN 0.706 nan 8.240 nan 0.000 0.511 229 R N 0.556 121.074 120.500 0.029 0.000 2.349 229 R HA 0.695 5.034 4.340 -0.000 0.000 0.299 229 R C -0.948 175.429 176.300 0.128 0.000 1.027 229 R CA -0.687 55.511 56.100 0.163 0.000 0.958 229 R CB 0.399 30.828 30.300 0.215 0.000 1.047 229 R HN 0.246 nan 8.270 nan 0.000 0.468 230 V N 3.769 123.776 119.914 0.156 0.000 2.530 230 V HA 0.069 4.189 4.120 -0.000 0.000 0.282 230 V C 0.083 176.332 176.094 0.258 0.000 1.048 230 V CA -0.463 61.942 62.300 0.176 0.000 0.997 230 V CB 1.152 33.060 31.823 0.141 0.000 0.987 230 V HN 0.764 nan 8.190 nan 0.000 0.477 231 Q N 3.731 123.640 119.800 0.183 0.000 2.314 231 Q HA 0.201 4.540 4.340 -0.000 0.000 0.257 231 Q C 1.099 177.161 176.000 0.103 0.000 0.975 231 Q CA -0.391 55.478 55.803 0.110 0.000 0.933 231 Q CB 0.712 29.480 28.738 0.051 0.000 1.195 231 Q HN 0.776 nan 8.270 nan 0.000 0.426 232 K N 2.161 122.514 120.400 -0.078 0.000 2.360 232 K HA -0.195 4.125 4.320 -0.000 0.000 0.201 232 K C 0.579 177.123 176.600 -0.094 0.000 1.046 232 K CA 1.422 57.552 56.287 -0.262 0.000 0.945 232 K CB 0.186 32.173 32.500 -0.855 0.000 0.750 232 K HN 0.524 nan 8.250 nan 0.000 0.464 233 E N 0.815 120.974 120.200 -0.068 0.000 2.153 233 E HA -0.114 4.235 4.350 -0.000 0.000 0.194 233 E C 1.608 178.194 176.600 -0.024 0.000 0.988 233 E CA 0.631 57.001 56.400 -0.050 0.000 0.811 233 E CB -0.005 29.661 29.700 -0.057 0.000 0.746 233 E HN 0.290 nan 8.360 nan 0.000 0.466 234 R N 0.208 120.712 120.500 0.006 0.000 2.316 234 R HA 0.141 4.481 4.340 -0.000 0.000 0.202 234 R C 0.937 177.291 176.300 0.090 0.000 1.029 234 R CA 0.475 56.594 56.100 0.032 0.000 1.018 234 R CB -0.251 30.104 30.300 0.091 0.000 0.888 234 R HN 0.191 nan 8.270 nan 0.000 0.471 235 L N -0.807 120.473 121.223 0.096 0.000 2.251 235 L HA 0.325 4.664 4.340 -0.000 0.000 0.244 235 L C -0.457 176.459 176.870 0.078 0.000 1.095 235 L CA -1.330 53.577 54.840 0.111 0.000 0.910 235 L CB 1.679 43.847 42.059 0.181 0.000 1.516 235 L HN -0.059 nan 8.230 nan 0.000 0.429 236 D N -1.368 119.080 120.400 0.079 0.000 2.326 236 D HA 0.359 4.999 4.640 -0.000 0.000 0.251 236 D C -2.227 174.116 176.300 0.073 0.000 1.023 236 D CA -1.517 52.515 54.000 0.053 0.000 0.966 236 D CB 1.559 42.385 40.800 0.042 0.000 1.156 236 D HN 0.088 nan 8.370 nan 0.000 0.494 237 P HA -0.254 nan 4.420 nan 0.000 0.218 237 P C 1.079 178.439 177.300 0.099 0.000 1.165 237 P CA 1.834 64.959 63.100 0.041 0.000 0.922 237 P CB 0.000 31.707 31.700 0.012 0.000 0.794 238 S N -1.026 114.720 115.700 0.078 0.000 2.402 238 S HA -0.172 4.298 4.470 -0.000 0.000 0.229 238 S C 1.925 176.585 174.600 0.098 0.000 1.021 238 S CA 1.028 59.276 58.200 0.080 0.000 0.974 238 S CB -0.740 62.492 63.200 0.055 0.000 0.800 238 S HN 0.330 nan 8.310 nan 0.000 0.484 239 E N 0.199 120.462 120.200 0.105 0.000 2.072 239 E HA -0.181 4.168 4.350 -0.000 0.000 0.191 239 E C 1.845 178.516 176.600 0.117 0.000 0.985 239 E CA 0.898 57.357 56.400 0.098 0.000 0.801 239 E CB -0.200 29.554 29.700 0.089 0.000 0.750 239 E HN 0.626 nan 8.360 nan 0.000 0.452 240 Y N 0.593 120.912 120.300 0.032 0.000 2.128 240 Y HA -0.276 4.274 4.550 -0.000 0.000 0.284 240 Y C 2.047 177.978 175.900 0.051 0.000 1.154 240 Y CA 2.116 60.238 58.100 0.037 0.000 1.149 240 Y CB -0.286 38.193 38.460 0.031 0.000 0.976 240 Y HN 0.113 nan 8.280 nan 0.000 0.505 241 A N -0.107 122.841 122.820 0.213 0.000 1.970 241 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 241 A C 1.224 178.850 177.584 0.069 0.000 1.170 241 A CA 0.490 52.609 52.037 0.136 0.000 0.645 241 A CB -0.638 18.453 19.000 0.152 0.000 0.816 241 A HN 0.434 nan 8.150 nan 0.000 0.447 242 N N 0.039 118.780 118.700 0.067 0.000 2.453 242 N HA 0.149 4.889 4.740 -0.000 0.000 0.253 242 N C 1.554 177.092 175.510 0.046 0.000 1.252 242 N CA 0.596 53.678 53.050 0.052 0.000 0.917 242 N CB 1.051 39.569 38.487 0.051 0.000 1.117 242 N HN 0.019 nan 8.380 nan 0.000 0.442 243 V N 2.099 122.042 119.914 0.048 0.000 2.404 243 V HA -0.455 3.664 4.120 -0.000 0.000 0.247 243 V C 2.225 178.380 176.094 0.102 0.000 1.126 243 V CA 2.266 64.602 62.300 0.060 0.000 1.096 243 V CB -0.790 31.069 31.823 0.060 0.000 0.919 243 V HN 0.704 nan 8.190 nan 0.000 0.464 244 K N 0.580 121.042 120.400 0.103 0.000 2.089 244 K HA -0.149 4.170 4.320 -0.000 0.000 0.210 244 K C 1.946 178.634 176.600 0.147 0.000 1.048 244 K CA 1.778 58.149 56.287 0.139 0.000 0.926 244 K CB -0.937 31.561 32.500 -0.005 0.000 0.714 244 K HN 0.715 nan 8.250 nan 0.000 0.448 245 A N 1.666 124.483 122.820 -0.006 0.000 2.142 245 A HA -0.088 4.232 4.320 -0.000 0.000 0.208 245 A C 0.513 178.144 177.584 0.077 0.000 1.344 245 A CA 0.479 52.479 52.037 -0.062 0.000 1.045 245 A CB -0.360 18.548 19.000 -0.154 0.000 0.784 245 A HN 0.134 nan 8.150 nan 0.000 0.509 246 Q N -0.526 119.362 119.800 0.146 0.000 2.819 246 Q HA 0.426 4.766 4.340 -0.000 0.000 0.392 246 Q C -1.203 174.509 176.000 -0.481 0.000 1.088 246 Q CA 0.161 55.911 55.803 -0.088 0.000 1.062 246 Q CB -0.391 28.264 28.738 -0.138 0.000 1.369 246 Q HN 0.478 nan 8.270 nan 0.000 0.434 247 F N -0.206 119.722 119.950 -0.037 0.000 2.597 247 F HA 0.359 4.885 4.527 -0.000 0.000 0.336 247 F C -0.422 175.372 175.800 -0.009 0.000 1.432 247 F CA -0.852 57.140 58.000 -0.014 0.000 1.120 247 F CB 1.180 40.169 39.000 -0.018 0.000 1.253 247 F HN -0.039 nan 8.300 nan 0.000 0.546 248 V N 2.571 122.490 119.914 0.009 0.000 2.623 248 V HA 0.634 4.754 4.120 -0.000 0.000 0.304 248 V C -1.646 174.446 176.094 -0.003 0.000 1.054 248 V CA -0.849 61.466 62.300 0.024 0.000 0.882 248 V CB 1.953 33.790 31.823 0.023 0.000 1.002 248 V HN 0.260 nan 8.190 nan 0.000 0.424 249 L N 7.832 129.064 121.223 0.014 0.000 2.289 249 L HA 0.692 5.032 4.340 -0.000 0.000 0.285 249 L C 0.207 177.090 176.870 0.022 0.000 1.049 249 L CA 0.214 55.062 54.840 0.013 0.000 0.804 249 L CB 1.046 43.122 42.059 0.028 0.000 1.195 249 L HN 0.730 nan 8.230 nan 0.000 0.428 250 R N 3.045 123.558 120.500 0.022 0.000 2.873 250 R HA 0.586 4.926 4.340 -0.000 0.000 0.264 250 R C 0.630 176.953 176.300 0.038 0.000 1.026 250 R CA -0.215 55.903 56.100 0.030 0.000 1.002 250 R CB 1.518 31.831 30.300 0.023 0.000 1.174 250 R HN 0.775 nan 8.270 nan 0.000 0.488 251 A N 0.680 123.524 122.820 0.040 0.000 1.969 251 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 251 A C 1.940 179.534 177.584 0.017 0.000 1.169 251 A CA 1.997 54.058 52.037 0.039 0.000 0.635 251 A CB -0.521 18.497 19.000 0.029 0.000 0.810 251 A HN 0.787 nan 8.150 nan 0.000 0.445 252 S N 0.583 116.293 115.700 0.016 0.000 2.419 252 S HA -0.172 4.297 4.470 -0.000 0.000 0.233 252 S C 1.134 175.810 174.600 0.128 0.000 1.016 252 S CA 1.318 59.538 58.200 0.033 0.000 0.974 252 S CB -0.483 62.756 63.200 0.065 0.000 0.786 252 S HN 0.559 nan 8.310 nan 0.000 0.492 253 D N 1.772 122.216 120.400 0.073 0.000 2.310 253 D HA 0.068 4.708 4.640 -0.000 0.000 0.212 253 D C 1.472 177.800 176.300 0.047 0.000 0.965 253 D CA 0.562 54.596 54.000 0.056 0.000 0.879 253 D CB -0.260 40.544 40.800 0.006 0.000 0.921 253 D HN 0.441 nan 8.370 nan 0.000 0.510 254 L N -0.455 120.793 121.223 0.041 0.000 2.591 254 L HA 0.045 4.385 4.340 -0.000 0.000 0.228 254 L C 1.752 178.658 176.870 0.061 0.000 1.133 254 L CA 0.016 54.854 54.840 -0.004 0.000 0.880 254 L CB -0.359 41.699 42.059 -0.001 0.000 1.033 254 L HN 0.007 nan 8.230 nan 0.000 0.450 255 H N 1.757 120.822 119.070 -0.009 0.000 2.312 255 H HA -0.275 4.281 4.556 -0.000 0.000 0.285 255 H C 1.324 176.650 175.328 -0.004 0.000 1.120 255 H CA 2.424 58.472 56.048 0.000 0.000 1.179 255 H CB -0.041 29.714 29.762 -0.012 0.000 1.349 255 H HN 0.530 nan 8.280 nan 0.000 0.473 256 N N -0.045 118.729 118.700 0.122 0.000 2.328 256 N HA 0.317 5.057 4.740 -0.000 0.000 0.247 256 N C -0.517 174.988 175.510 -0.010 0.000 1.165 256 N CA 0.180 53.254 53.050 0.040 0.000 0.873 256 N CB 1.118 39.600 38.487 -0.008 0.000 1.125 256 N HN 0.173 nan 8.380 nan 0.000 0.513 257 A N 1.447 124.245 122.820 -0.035 0.000 2.371 257 A HA 0.242 4.562 4.320 -0.000 0.000 0.257 257 A C 0.422 177.982 177.584 -0.041 0.000 1.089 257 A CA -0.350 51.615 52.037 -0.120 0.000 0.794 257 A CB 0.631 19.414 19.000 -0.361 0.000 1.029 257 A HN 0.235 nan 8.150 nan 0.000 0.488 258 K N 0.813 121.187 120.400 -0.043 0.000 2.440 258 K HA 0.212 4.531 4.320 -0.000 0.000 0.270 258 K C 1.300 177.939 176.600 0.064 0.000 0.980 258 K CA 0.447 56.734 56.287 -0.000 0.000 0.953 258 K CB 0.421 32.911 32.500 -0.016 0.000 0.925 258 K HN 0.740 nan 8.250 nan 0.000 0.497 259 A N 2.297 125.151 122.820 0.057 0.000 2.070 259 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 259 A C 1.459 179.069 177.584 0.043 0.000 1.159 259 A CA 1.893 53.972 52.037 0.070 0.000 0.656 259 A CB -0.699 18.306 19.000 0.008 0.000 0.800 259 A HN 0.908 nan 8.150 nan 0.000 0.453 260 N N -1.774 116.931 118.700 0.007 0.000 2.280 260 N HA 0.093 4.833 4.740 -0.000 0.000 0.192 260 N C 0.633 176.118 175.510 -0.041 0.000 1.109 260 N CA -0.091 52.929 53.050 -0.050 0.000 0.855 260 N CB -0.168 38.272 38.487 -0.077 0.000 0.974 260 N HN 0.280 nan 8.380 nan 0.000 0.482 261 M N 1.126 120.738 119.600 0.021 0.000 2.248 261 M HA 0.181 4.661 4.480 -0.000 0.000 0.345 261 M C -0.880 175.433 176.300 0.022 0.000 1.243 261 M CA 0.411 55.694 55.300 -0.028 0.000 1.090 261 M CB 0.422 32.934 32.600 -0.145 0.000 1.683 261 M HN -0.006 nan 8.290 nan 0.000 0.450 262 K N 2.990 123.374 120.400 -0.026 0.000 2.371 262 K HA 0.604 4.924 4.320 -0.000 0.000 0.251 262 K C -1.481 175.164 176.600 0.074 0.000 0.934 262 K CA -0.522 55.760 56.287 -0.008 0.000 0.798 262 K CB 2.173 34.584 32.500 -0.148 0.000 1.204 262 K HN 0.481 nan 8.250 nan 0.000 0.427 263 V N 4.538 124.543 119.914 0.151 0.000 2.370 263 V HA 0.455 4.575 4.120 -0.000 0.000 0.279 263 V C -0.652 175.597 176.094 0.259 0.000 1.029 263 V CA -0.839 61.576 62.300 0.191 0.000 0.870 263 V CB 0.933 32.907 31.823 0.252 0.000 0.984 263 V HN 0.478 nan 8.190 nan 0.000 0.451 264 L N 4.385 125.709 121.223 0.168 0.000 2.333 264 L HA 0.726 5.066 4.340 -0.000 0.000 0.269 264 L C -0.360 176.419 176.870 -0.152 0.000 1.010 264 L CA -0.314 54.586 54.840 0.100 0.000 0.818 264 L CB 1.689 43.822 42.059 0.124 0.000 1.306 264 L HN 0.691 nan 8.230 nan 0.000 0.430 265 H N 3.212 122.131 119.070 -0.252 0.000 3.184 265 H HA 0.215 4.771 4.556 -0.000 0.000 0.317 265 H C -2.441 172.774 175.328 -0.187 0.000 1.065 265 H CA -1.023 54.825 56.048 -0.334 0.000 1.462 265 H CB 2.680 32.256 29.762 -0.309 0.000 2.037 265 H HN 0.333 nan 8.280 nan 0.000 0.431 266 P HA -0.106 nan 4.420 nan 0.000 0.218 266 P C -0.012 177.415 177.300 0.211 0.000 1.146 266 P CA 0.721 63.886 63.100 0.109 0.000 0.813 266 P CB 0.967 32.725 31.700 0.098 0.000 0.778 267 L N -4.031 117.436 121.223 0.406 0.000 0.584 267 L HA -0.107 4.233 4.340 -0.000 0.000 0.356 267 L C -2.384 174.583 176.870 0.163 0.000 0.990 267 L CA -1.012 53.950 54.840 0.202 0.000 1.223 267 L CB -2.175 39.952 42.059 0.113 0.000 0.009 267 L HN -0.027 nan 8.230 nan 0.000 0.091 268 P HA 0.241 nan 4.420 nan 0.000 0.275 268 P C -1.091 176.169 177.300 -0.066 0.000 1.227 268 P CA -0.383 62.730 63.100 0.023 0.000 0.781 268 P CB 0.698 32.419 31.700 0.036 0.000 0.906 269 R N 3.143 123.476 120.500 -0.280 0.000 2.312 269 R HA 0.284 4.624 4.340 -0.000 0.000 0.311 269 R C -0.656 175.552 176.300 -0.154 0.000 1.004 269 R CA -0.254 55.577 56.100 -0.448 0.000 0.902 269 R CB 0.685 30.528 30.300 -0.763 0.000 1.073 269 R HN 0.261 nan 8.270 nan 0.000 0.457 270 V N 2.728 122.607 119.914 -0.058 0.000 2.868 270 V HA -0.027 4.092 4.120 -0.000 0.000 0.227 270 V C 0.782 176.878 176.094 0.003 0.000 1.136 270 V CA 1.498 63.794 62.300 -0.007 0.000 1.206 270 V CB -0.114 31.730 31.823 0.034 0.000 0.997 270 V HN 0.923 nan 8.190 nan 0.000 0.505 271 D N -0.820 119.605 120.400 0.043 0.000 2.520 271 D HA -0.039 4.601 4.640 -0.000 0.000 0.223 271 D C 1.384 177.707 176.300 0.038 0.000 1.186 271 D CA 0.233 54.257 54.000 0.040 0.000 0.821 271 D CB -0.470 40.374 40.800 0.074 0.000 1.072 271 D HN 0.492 nan 8.370 nan 0.000 0.518 272 E N 1.230 121.460 120.200 0.049 0.000 2.472 272 E HA -0.054 4.295 4.350 -0.000 0.000 0.200 272 E C 0.371 176.983 176.600 0.020 0.000 1.046 272 E CA 0.374 56.811 56.400 0.062 0.000 0.871 272 E CB 0.270 30.042 29.700 0.120 0.000 0.806 272 E HN 0.425 nan 8.360 nan 0.000 0.533 273 I N 1.035 121.577 120.570 -0.046 0.000 2.512 273 I HA 0.371 4.541 4.170 -0.000 0.000 0.287 273 I C -0.474 175.615 176.117 -0.046 0.000 1.069 273 I CA -1.055 60.204 61.300 -0.069 0.000 1.056 273 I CB 1.992 39.859 38.000 -0.221 0.000 1.229 273 I HN -0.070 nan 8.210 nan 0.000 0.429 274 A N 3.791 126.614 122.820 0.005 0.000 2.340 274 A HA 0.354 4.673 4.320 -0.000 0.000 0.268 274 A C 1.218 178.834 177.584 0.054 0.000 1.100 274 A CA -0.156 51.896 52.037 0.025 0.000 0.803 274 A CB 0.569 19.588 19.000 0.032 0.000 1.043 274 A HN 0.807 nan 8.150 nan 0.000 0.488 275 T N 0.830 115.420 114.554 0.061 0.000 2.792 275 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 275 T C 1.356 176.116 174.700 0.100 0.000 1.059 275 T CA 2.300 64.455 62.100 0.091 0.000 1.136 275 T CB -0.379 68.531 68.868 0.069 0.000 0.846 275 T HN 0.908 nan 8.240 nan 0.000 0.489 276 D N 0.394 120.840 120.400 0.077 0.000 2.347 276 D HA 0.003 4.643 4.640 -0.000 0.000 0.213 276 D C 1.848 178.198 176.300 0.084 0.000 0.985 276 D CA 0.238 54.279 54.000 0.069 0.000 0.879 276 D CB -0.550 40.278 40.800 0.047 0.000 0.919 276 D HN 0.300 nan 8.370 nan 0.000 0.526 277 V N 1.316 121.299 119.914 0.113 0.000 2.453 277 V HA -0.193 3.926 4.120 -0.000 0.000 0.247 277 V C 1.711 177.905 176.094 0.167 0.000 1.048 277 V CA 1.821 64.209 62.300 0.147 0.000 1.049 277 V CB -0.479 31.452 31.823 0.179 0.000 0.672 277 V HN 0.079 nan 8.190 nan 0.000 0.457 278 D N 0.410 120.928 120.400 0.197 0.000 2.203 278 D HA -0.192 4.448 4.640 -0.000 0.000 0.199 278 D C 2.038 178.389 176.300 0.085 0.000 0.997 278 D CA 1.199 55.291 54.000 0.154 0.000 0.863 278 D CB -0.237 40.692 40.800 0.215 0.000 0.928 278 D HN 0.423 nan 8.370 nan 0.000 0.458 279 K N 0.002 120.447 120.400 0.076 0.000 2.418 279 K HA 0.044 4.364 4.320 -0.000 0.000 0.195 279 K C 0.739 177.358 176.600 0.032 0.000 1.035 279 K CA 0.196 56.511 56.287 0.046 0.000 1.003 279 K CB 0.074 32.596 32.500 0.037 0.000 0.793 279 K HN 0.059 nan 8.250 nan 0.000 0.494 280 T N 2.942 117.524 114.554 0.046 0.000 2.926 280 T HA 0.044 4.394 4.350 -0.000 0.000 0.307 280 T C -1.479 173.213 174.700 -0.014 0.000 1.059 280 T CA -1.212 60.905 62.100 0.028 0.000 1.122 280 T CB 1.163 70.098 68.868 0.111 0.000 0.972 280 T HN 0.070 nan 8.240 nan 0.000 0.545 281 P HA -0.095 nan 4.420 nan 0.000 0.231 281 P C 0.462 177.705 177.300 -0.096 0.000 1.158 281 P CA 1.242 64.274 63.100 -0.114 0.000 0.763 281 P CB 0.011 31.584 31.700 -0.211 0.000 0.805 282 H N -0.293 118.808 119.070 0.052 0.000 2.544 282 H HA 0.323 4.879 4.556 -0.000 0.000 0.269 282 H C 1.022 176.405 175.328 0.093 0.000 0.970 282 H CA -0.030 56.036 56.048 0.029 0.000 1.219 282 H CB -0.059 29.715 29.762 0.019 0.000 1.421 282 H HN 0.089 nan 8.280 nan 0.000 0.555 283 A N 0.811 123.734 122.820 0.171 0.000 2.476 283 A HA -0.043 4.277 4.320 -0.000 0.000 0.275 283 A C -0.031 177.527 177.584 -0.044 0.000 1.133 283 A CA -0.023 51.982 52.037 -0.053 0.000 0.797 283 A CB -0.343 18.522 19.000 -0.225 0.000 1.081 283 A HN 0.752 nan 8.150 nan 0.000 0.510 284 W N 3.647 124.722 121.300 -0.374 0.000 2.407 284 W HA 0.127 4.787 4.660 -0.000 0.000 0.370 284 W C -0.028 176.347 176.519 -0.240 0.000 0.928 284 W CA -0.172 57.021 57.345 -0.252 0.000 2.005 284 W CB 0.380 29.796 29.460 -0.074 0.000 1.171 284 W HN 1.088 nan 8.180 nan 0.000 0.572 285 Y N -1.821 118.411 120.300 -0.113 0.000 2.293 285 Y HA -0.112 4.438 4.550 -0.000 0.000 0.291 285 Y C 1.719 177.449 175.900 -0.284 0.000 1.137 285 Y CA 0.852 58.813 58.100 -0.231 0.000 1.202 285 Y CB -1.507 36.717 38.460 -0.394 0.000 0.990 285 Y HN -0.204 nan 8.280 nan 0.000 0.537 286 F N 0.492 120.402 119.950 -0.067 0.000 2.270 286 F HA -0.018 4.509 4.527 -0.000 0.000 0.295 286 F C 2.104 177.812 175.800 -0.154 0.000 1.087 286 F CA 0.502 58.463 58.000 -0.065 0.000 1.365 286 F CB -0.934 38.001 39.000 -0.108 0.000 1.056 286 F HN -0.002 nan 8.300 nan 0.000 0.506 287 Q N 0.150 119.809 119.800 -0.236 0.000 2.226 287 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 287 Q C 2.152 178.084 176.000 -0.113 0.000 0.975 287 Q CA 1.216 56.798 55.803 -0.368 0.000 0.866 287 Q CB -0.477 27.592 28.738 -1.115 0.000 0.915 287 Q HN 0.518 nan 8.270 nan 0.000 0.440 288 Q N 0.010 119.801 119.800 -0.014 0.000 1.990 288 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 288 Q C 1.964 178.045 176.000 0.135 0.000 0.980 288 Q CA 1.353 57.248 55.803 0.152 0.000 0.832 288 Q CB -0.221 28.630 28.738 0.190 0.000 0.897 288 Q HN 0.404 nan 8.270 nan 0.000 0.427 289 A N 0.643 123.533 122.820 0.116 0.000 1.948 289 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 289 A C 2.239 179.858 177.584 0.059 0.000 1.177 289 A CA 1.857 53.955 52.037 0.101 0.000 0.636 289 A CB -1.383 17.703 19.000 0.143 0.000 0.815 289 A HN 0.640 nan 8.150 nan 0.000 0.449 290 G N -0.179 108.659 108.800 0.064 0.000 2.422 290 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.218 290 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.218 290 G C 1.277 176.221 174.900 0.074 0.000 1.146 290 G CA 1.024 46.153 45.100 0.048 0.000 0.769 290 G HN 0.554 nan 8.290 nan 0.000 0.547 291 N N 1.141 119.967 118.700 0.210 0.000 2.443 291 N HA -0.048 4.692 4.740 -0.000 0.000 0.184 291 N C 2.203 177.770 175.510 0.095 0.000 1.037 291 N CA 0.948 54.217 53.050 0.364 0.000 0.896 291 N CB -0.510 38.317 38.487 0.567 0.000 0.959 291 N HN 0.313 nan 8.380 nan 0.000 0.442 292 G N 0.836 109.625 108.800 -0.019 0.000 2.470 292 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.220 292 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.220 292 G C 1.410 176.145 174.900 -0.275 0.000 1.121 292 G CA 0.179 45.203 45.100 -0.126 0.000 0.766 292 G HN 0.187 nan 8.290 nan 0.000 0.553 293 I N 0.279 120.615 120.570 -0.390 0.000 2.202 293 I HA -0.043 4.127 4.170 -0.000 0.000 0.242 293 I C 2.395 178.082 176.117 -0.716 0.000 1.091 293 I CA 1.025 61.970 61.300 -0.591 0.000 1.368 293 I CB -1.065 36.456 38.000 -0.799 0.000 1.058 293 I HN 0.107 nan 8.210 nan 0.000 0.410 294 F N 1.081 120.940 119.950 -0.151 0.000 2.219 294 F HA 0.076 4.603 4.527 -0.000 0.000 0.294 294 F C 2.652 178.261 175.800 -0.317 0.000 1.086 294 F CA 0.903 58.764 58.000 -0.233 0.000 1.330 294 F CB -1.346 37.465 39.000 -0.315 0.000 1.047 294 F HN -0.033 nan 8.300 nan 0.000 0.495 295 A N 0.612 123.263 122.820 -0.282 0.000 1.908 295 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 295 A C 2.352 179.837 177.584 -0.165 0.000 1.181 295 A CA 1.631 53.531 52.037 -0.227 0.000 0.627 295 A CB -0.639 18.266 19.000 -0.158 0.000 0.818 295 A HN 0.307 nan 8.150 nan 0.000 0.445 296 R N -0.895 119.467 120.500 -0.231 0.000 2.090 296 R HA -0.091 4.249 4.340 -0.000 0.000 0.228 296 R C 2.428 178.669 176.300 -0.099 0.000 1.110 296 R CA 1.339 57.295 56.100 -0.240 0.000 0.973 296 R CB -0.362 29.601 30.300 -0.562 0.000 0.869 296 R HN 0.674 nan 8.270 nan 0.000 0.440 297 Q N 0.274 120.008 119.800 -0.110 0.000 2.135 297 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 297 Q C 2.163 178.164 176.000 0.002 0.000 0.981 297 Q CA 1.684 57.466 55.803 -0.035 0.000 0.856 297 Q CB -0.119 28.602 28.738 -0.028 0.000 0.902 297 Q HN 0.357 nan 8.270 nan 0.000 0.425 298 A N 0.391 123.202 122.820 -0.013 0.000 1.898 298 A HA -0.162 4.157 4.320 -0.000 0.000 0.216 298 A C 1.971 179.574 177.584 0.030 0.000 1.181 298 A CA 0.942 52.983 52.037 0.008 0.000 0.620 298 A CB -0.488 18.500 19.000 -0.021 0.000 0.819 298 A HN 0.289 nan 8.150 nan 0.000 0.442 299 L N -0.220 121.023 121.223 0.034 0.000 2.017 299 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 299 L C 2.448 179.364 176.870 0.077 0.000 1.073 299 L CA 1.562 56.441 54.840 0.064 0.000 0.745 299 L CB -0.561 41.549 42.059 0.086 0.000 0.894 299 L HN 0.411 nan 8.230 nan 0.000 0.432 300 L N -1.275 120.001 121.223 0.089 0.000 2.012 300 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 300 L C 2.624 179.535 176.870 0.069 0.000 1.073 300 L CA 1.312 56.203 54.840 0.084 0.000 0.748 300 L CB -0.905 41.210 42.059 0.093 0.000 0.891 300 L HN 0.342 nan 8.230 nan 0.000 0.431 301 A N 0.290 123.146 122.820 0.061 0.000 1.858 301 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 301 A C 2.210 179.841 177.584 0.079 0.000 1.190 301 A CA 1.559 53.633 52.037 0.062 0.000 0.617 301 A CB -0.862 18.168 19.000 0.050 0.000 0.827 301 A HN 0.369 nan 8.150 nan 0.000 0.443 302 L N -0.642 120.627 121.223 0.076 0.000 2.191 302 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 302 L C 2.309 179.258 176.870 0.132 0.000 1.103 302 L CA 0.775 55.672 54.840 0.095 0.000 0.769 302 L CB -0.398 41.707 42.059 0.077 0.000 0.908 302 L HN 0.258 nan 8.230 nan 0.000 0.438 303 V N -0.585 119.386 119.914 0.094 0.000 2.725 303 V HA -0.089 4.030 4.120 -0.000 0.000 0.247 303 V C 1.970 178.091 176.094 0.045 0.000 1.058 303 V CA 0.997 63.320 62.300 0.039 0.000 1.080 303 V CB 0.276 32.097 31.823 -0.003 0.000 0.713 303 V HN 0.332 nan 8.190 nan 0.000 0.465 304 L N -0.518 120.774 121.223 0.116 0.000 2.529 304 L HA 0.201 4.541 4.340 -0.000 0.000 0.223 304 L C 0.316 177.367 176.870 0.301 0.000 1.113 304 L CA 0.245 55.178 54.840 0.156 0.000 0.861 304 L CB -0.048 42.064 42.059 0.089 0.000 1.012 304 L HN 0.287 nan 8.230 nan 0.000 0.461 305 N N -0.207 118.655 118.700 0.270 0.000 2.425 305 N HA 0.183 4.923 4.740 -0.000 0.000 0.268 305 N C 0.854 176.299 175.510 -0.110 0.000 0.991 305 N CA -0.436 52.688 53.050 0.123 0.000 0.931 305 N CB 1.089 39.610 38.487 0.055 0.000 1.130 305 N HN -0.100 nan 8.380 nan 0.000 0.493 306 R N 1.057 121.225 120.500 -0.554 0.000 2.097 306 R HA -0.055 4.285 4.340 -0.000 0.000 0.236 306 R C -0.422 175.677 176.300 -0.336 0.000 1.135 306 R CA 1.507 57.102 56.100 -0.842 0.000 0.934 306 R CB -0.219 29.728 30.300 -0.589 0.000 0.846 306 R HN 0.673 nan 8.270 nan 0.000 0.431 307 D N -0.147 120.138 120.400 -0.191 0.000 2.646 307 D HA 0.295 4.935 4.640 -0.000 0.000 0.245 307 D C -0.965 175.303 176.300 -0.054 0.000 1.099 307 D CA -0.556 53.387 54.000 -0.096 0.000 0.849 307 D CB 2.420 43.172 40.800 -0.081 0.000 1.448 307 D HN -0.107 nan 8.370 nan 0.000 0.489 308 L N 1.941 123.150 121.223 -0.023 0.000 2.343 308 L HA 0.357 4.697 4.340 -0.000 0.000 0.278 308 L C -1.351 175.519 176.870 -0.000 0.000 0.996 308 L CA -0.569 54.270 54.840 -0.003 0.000 0.831 308 L CB 1.687 43.755 42.059 0.015 0.000 1.232 308 L HN 0.132 nan 8.230 nan 0.000 0.413 309 V N 5.792 125.706 119.914 -0.000 0.000 2.417 309 V HA 0.481 4.601 4.120 -0.000 0.000 0.291 309 V C -0.011 176.089 176.094 0.009 0.000 1.024 309 V CA -0.572 61.730 62.300 0.003 0.000 0.861 309 V CB 1.537 33.360 31.823 -0.000 0.000 0.985 309 V HN 0.698 nan 8.190 nan 0.000 0.436 310 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 0.015 0.000 0.813 310 L CB 0.000 42.070 42.059 0.019 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502