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 2h3e_1_A 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 0.000 177.555 177.584 -0.049 0.000 1.274 1 A CA 0.000 51.933 52.037 -0.173 0.000 0.836 1 A CB 0.000 18.945 19.000 -0.091 0.000 0.831 2 N N 2.816 121.498 118.700 -0.031 0.000 2.381 2 N HA 0.359 5.097 4.740 -0.003 0.000 0.241 2 N C -1.741 173.811 175.510 0.070 0.000 1.279 2 N CA -0.599 52.468 53.050 0.028 0.000 0.896 2 N CB 0.289 38.803 38.487 0.046 0.000 1.118 2 N HN 0.188 nan 8.380 nan 0.000 0.438 3 P HA -0.144 nan 4.420 nan 0.000 0.218 3 P C 0.482 177.828 177.300 0.076 0.000 1.146 3 P CA 1.287 64.423 63.100 0.060 0.000 0.813 3 P CB 0.115 31.842 31.700 0.046 0.000 0.778 4 L N -3.958 117.322 121.223 0.094 0.000 2.667 4 L HA 0.154 4.492 4.340 -0.003 0.000 0.232 4 L C 0.660 177.601 176.870 0.118 0.000 1.138 4 L CA -0.711 54.184 54.840 0.091 0.000 0.921 4 L CB -0.523 41.588 42.059 0.086 0.000 1.180 4 L HN -0.054 nan 8.230 nan 0.000 0.487 5 Y N 2.510 122.813 120.300 0.006 0.000 2.620 5 Y HA -0.080 4.468 4.550 -0.003 0.000 0.330 5 Y C 1.087 176.973 175.900 -0.023 0.000 1.186 5 Y CA -0.092 58.007 58.100 -0.001 0.000 1.467 5 Y CB 0.287 38.748 38.460 0.001 0.000 1.262 5 Y HN 0.180 nan 8.280 nan 0.000 0.550 6 Q N 1.819 121.296 119.800 -0.539 0.000 2.461 6 Q HA -0.307 4.031 4.340 -0.003 0.000 0.264 6 Q C -0.610 175.208 176.000 -0.304 0.000 1.085 6 Q CA 1.292 56.807 55.803 -0.480 0.000 1.006 6 Q CB -1.183 27.219 28.738 -0.559 0.000 1.437 6 Q HN 0.745 nan 8.270 nan 0.000 0.514 7 K N 0.444 120.729 120.400 -0.192 0.000 2.138 7 K HA 0.299 4.617 4.320 -0.003 0.000 0.263 7 K C -0.259 176.266 176.600 -0.124 0.000 0.965 7 K CA -0.560 55.630 56.287 -0.162 0.000 0.868 7 K CB 0.720 33.196 32.500 -0.040 0.000 1.083 7 K HN 0.036 nan 8.250 nan 0.000 0.443 8 H N 3.204 122.266 119.070 -0.013 0.000 2.629 8 H HA 0.166 4.720 4.556 -0.003 0.000 0.357 8 H C -0.194 175.144 175.328 0.016 0.000 1.121 8 H CA 0.027 56.071 56.048 -0.006 0.000 1.406 8 H CB 0.675 30.428 29.762 -0.015 0.000 1.456 8 H HN 0.336 nan 8.280 nan 0.000 0.579 9 I N 5.163 125.833 120.570 0.167 0.000 2.555 9 I HA 0.026 4.194 4.170 -0.003 0.000 0.275 9 I C 0.709 176.887 176.117 0.102 0.000 1.082 9 I CA -0.124 61.251 61.300 0.124 0.000 1.167 9 I CB 0.363 38.444 38.000 0.134 0.000 1.312 9 I HN 0.449 nan 8.210 nan 0.000 0.493 10 I N 1.260 121.877 120.570 0.078 0.000 3.194 10 I HA 0.146 4.314 4.170 -0.003 0.000 0.271 10 I C 1.019 177.167 176.117 0.051 0.000 1.150 10 I CA 0.747 62.072 61.300 0.041 0.000 1.440 10 I CB 0.103 38.101 38.000 -0.004 0.000 1.276 10 I HN 0.407 nan 8.210 nan 0.000 0.457 11 S N 0.427 116.158 115.700 0.053 0.000 2.541 11 S HA 0.465 4.934 4.470 -0.003 0.000 0.280 11 S C 0.695 175.333 174.600 0.064 0.000 1.112 11 S CA -0.572 57.662 58.200 0.056 0.000 0.925 11 S CB 1.453 64.667 63.200 0.024 0.000 1.067 11 S HN 0.027 nan 8.310 nan 0.000 0.479 12 I N 3.714 124.332 120.570 0.079 0.000 2.567 12 I HA -0.063 4.105 4.170 -0.003 0.000 0.257 12 I C 2.065 178.215 176.117 0.055 0.000 1.184 12 I CA 1.083 62.430 61.300 0.078 0.000 1.451 12 I CB -1.444 36.612 38.000 0.092 0.000 1.089 12 I HN 0.679 nan 8.210 nan 0.000 0.441 13 N N 1.254 119.980 118.700 0.042 0.000 2.289 13 N HA -0.176 4.563 4.740 -0.003 0.000 0.184 13 N C 1.150 176.668 175.510 0.014 0.000 1.016 13 N CA 1.136 54.198 53.050 0.021 0.000 0.872 13 N CB 0.004 38.491 38.487 -0.001 0.000 0.973 13 N HN 0.267 nan 8.380 nan 0.000 0.433 14 D N -0.705 119.707 120.400 0.021 0.000 2.348 14 D HA 0.082 4.720 4.640 -0.003 0.000 0.211 14 D C 0.185 176.500 176.300 0.026 0.000 0.998 14 D CA 0.224 54.236 54.000 0.020 0.000 0.873 14 D CB 0.421 41.236 40.800 0.026 0.000 0.925 14 D HN 0.287 nan 8.370 nan 0.000 0.524 15 L N 0.518 121.762 121.223 0.034 0.000 2.375 15 L HA 0.352 4.690 4.340 -0.003 0.000 0.268 15 L C 0.705 177.585 176.870 0.017 0.000 1.058 15 L CA -0.642 54.220 54.840 0.035 0.000 0.803 15 L CB 1.580 43.673 42.059 0.056 0.000 1.212 15 L HN -0.135 nan 8.230 nan 0.000 0.451 16 S N 0.074 115.778 115.700 0.006 0.000 2.648 16 S HA 0.389 4.857 4.470 -0.003 0.000 0.305 16 S C 0.682 175.251 174.600 -0.052 0.000 1.094 16 S CA -0.877 57.307 58.200 -0.027 0.000 0.983 16 S CB 2.040 65.225 63.200 -0.026 0.000 1.101 16 S HN 0.696 nan 8.310 nan 0.000 0.514 17 R N 0.591 121.008 120.500 -0.139 0.000 2.133 17 R HA -0.193 4.145 4.340 -0.003 0.000 0.247 17 R C 0.869 177.098 176.300 -0.118 0.000 1.151 17 R CA 2.397 58.335 56.100 -0.271 0.000 0.971 17 R CB -0.670 29.353 30.300 -0.461 0.000 0.866 17 R HN 0.780 nan 8.270 nan 0.000 0.447 18 D N 0.446 120.808 120.400 -0.063 0.000 2.097 18 D HA -0.154 4.484 4.640 -0.003 0.000 0.195 18 D C 1.460 177.780 176.300 0.033 0.000 0.989 18 D CA 1.250 55.247 54.000 -0.005 0.000 0.827 18 D CB -0.390 40.408 40.800 -0.004 0.000 0.966 18 D HN 0.319 nan 8.370 nan 0.000 0.456 19 D N 0.818 121.237 120.400 0.032 0.000 2.104 19 D HA -0.114 4.524 4.640 -0.003 0.000 0.194 19 D C 2.472 178.823 176.300 0.085 0.000 0.994 19 D CA 0.464 54.498 54.000 0.056 0.000 0.830 19 D CB -0.393 40.438 40.800 0.052 0.000 0.959 19 D HN 0.236 nan 8.370 nan 0.000 0.452 20 L N 0.653 121.935 121.223 0.098 0.000 2.012 20 L HA -0.203 4.136 4.340 -0.003 0.000 0.210 20 L C 2.124 179.105 176.870 0.185 0.000 1.073 20 L CA 1.251 56.186 54.840 0.158 0.000 0.748 20 L CB -0.611 41.580 42.059 0.220 0.000 0.891 20 L HN 0.050 nan 8.230 nan 0.000 0.431 21 N N -0.182 118.628 118.700 0.183 0.000 2.149 21 N HA -0.222 4.516 4.740 -0.003 0.000 0.188 21 N C 1.784 177.376 175.510 0.137 0.000 1.019 21 N CA 0.768 53.928 53.050 0.183 0.000 0.857 21 N CB -0.087 38.494 38.487 0.156 0.000 0.997 21 N HN 0.138 nan 8.380 nan 0.000 0.426 22 L N 0.847 122.135 121.223 0.109 0.000 2.083 22 L HA -0.088 4.250 4.340 -0.003 0.000 0.209 22 L C 1.857 178.788 176.870 0.102 0.000 1.083 22 L CA 1.315 56.211 54.840 0.092 0.000 0.752 22 L CB -0.349 41.755 42.059 0.076 0.000 0.899 22 L HN -0.030 nan 8.230 nan 0.000 0.433 23 V N -0.484 119.498 119.914 0.114 0.000 2.307 23 V HA -0.275 3.843 4.120 -0.003 0.000 0.245 23 V C 2.537 178.712 176.094 0.135 0.000 1.045 23 V CA 1.871 64.237 62.300 0.110 0.000 1.024 23 V CB -0.515 31.373 31.823 0.109 0.000 0.651 23 V HN 0.413 nan 8.190 nan 0.000 0.449 24 L N 0.162 121.498 121.223 0.188 0.000 2.042 24 L HA -0.183 4.155 4.340 -0.003 0.000 0.210 24 L C 2.780 179.803 176.870 0.255 0.000 1.076 24 L CA 1.692 56.705 54.840 0.289 0.000 0.749 24 L CB -0.937 41.287 42.059 0.275 0.000 0.893 24 L HN 0.377 nan 8.230 nan 0.000 0.432 25 A N -0.193 122.727 122.820 0.166 0.000 1.877 25 A HA -0.210 4.108 4.320 -0.003 0.000 0.216 25 A C 2.371 180.023 177.584 0.113 0.000 1.186 25 A CA 2.434 54.546 52.037 0.125 0.000 0.620 25 A CB -0.991 18.064 19.000 0.092 0.000 0.822 25 A HN 0.387 nan 8.150 nan 0.000 0.443 26 T N 0.336 114.949 114.554 0.098 0.000 2.720 26 T HA -0.047 4.301 4.350 -0.003 0.000 0.268 26 T C 2.197 176.936 174.700 0.065 0.000 1.037 26 T CA 1.629 63.773 62.100 0.074 0.000 1.144 26 T CB -0.476 68.432 68.868 0.068 0.000 0.864 26 T HN 0.615 nan 8.240 nan 0.000 0.444 27 A N 1.458 124.319 122.820 0.068 0.000 1.908 27 A HA 0.106 4.424 4.320 -0.003 0.000 0.218 27 A C 2.653 180.255 177.584 0.030 0.000 1.181 27 A CA 1.907 53.936 52.037 -0.013 0.000 0.627 27 A CB -1.119 17.749 19.000 -0.219 0.000 0.818 27 A HN 0.516 nan 8.150 nan 0.000 0.445 28 A N -0.196 122.740 122.820 0.192 0.000 1.902 28 A HA -0.165 4.153 4.320 -0.003 0.000 0.217 28 A C 2.129 179.737 177.584 0.040 0.000 1.181 28 A CA 1.773 53.909 52.037 0.165 0.000 0.623 28 A CB -0.419 18.679 19.000 0.165 0.000 0.818 28 A HN 0.542 nan 8.150 nan 0.000 0.443 29 K N -0.421 120.005 120.400 0.044 0.000 2.026 29 K HA -0.022 4.297 4.320 -0.003 0.000 0.208 29 K C 1.861 178.467 176.600 0.010 0.000 1.048 29 K CA 1.339 57.640 56.287 0.024 0.000 0.929 29 K CB -0.393 32.127 32.500 0.033 0.000 0.713 29 K HN 0.461 nan 8.250 nan 0.000 0.439 30 L N 1.112 122.344 121.223 0.016 0.000 2.141 30 L HA -0.135 4.203 4.340 -0.003 0.000 0.209 30 L C 2.609 179.482 176.870 0.005 0.000 1.094 30 L CA 0.998 55.853 54.840 0.026 0.000 0.763 30 L CB -0.278 41.812 42.059 0.053 0.000 0.908 30 L HN 0.195 nan 8.230 nan 0.000 0.437 31 K N 0.529 120.871 120.400 -0.097 0.000 2.097 31 K HA -0.143 4.175 4.320 -0.003 0.000 0.205 31 K C 2.122 178.636 176.600 -0.144 0.000 1.050 31 K CA 1.220 57.334 56.287 -0.289 0.000 0.938 31 K CB 0.008 32.053 32.500 -0.759 0.000 0.718 31 K HN 0.238 nan 8.250 nan 0.000 0.442 32 A N 0.883 123.651 122.820 -0.087 0.000 1.897 32 A HA -0.060 4.258 4.320 -0.003 0.000 0.215 32 A C 0.190 177.766 177.584 -0.013 0.000 1.181 32 A CA 1.277 53.288 52.037 -0.043 0.000 0.620 32 A CB -0.184 18.800 19.000 -0.026 0.000 0.821 32 A HN 0.467 nan 8.150 nan 0.000 0.443 33 N N 0.216 118.915 118.700 -0.002 0.000 2.648 33 N HA 0.310 5.048 4.740 -0.003 0.000 0.261 33 N C -3.107 172.417 175.510 0.024 0.000 1.138 33 N CA -1.187 51.870 53.050 0.012 0.000 0.804 33 N CB 2.055 40.550 38.487 0.012 0.000 1.237 33 N HN 0.200 nan 8.380 nan 0.000 0.532 34 P HA -0.037 nan 4.420 nan 0.000 0.267 34 P C -0.916 176.407 177.300 0.038 0.000 1.200 34 P CA 0.102 63.230 63.100 0.047 0.000 0.772 34 P CB 0.967 32.702 31.700 0.058 0.000 0.855 35 Q N 2.639 122.463 119.800 0.040 0.000 2.788 35 Q HA 0.208 4.547 4.340 -0.003 0.000 0.261 35 Q C -1.853 174.166 176.000 0.032 0.000 1.029 35 Q CA -1.594 54.229 55.803 0.033 0.000 0.848 35 Q CB 1.188 29.946 28.738 0.033 0.000 1.185 35 Q HN 0.348 nan 8.270 nan 0.000 0.482 36 P HA -0.200 nan 4.420 nan 0.000 0.218 36 P C 0.581 177.890 177.300 0.014 0.000 1.146 36 P CA 1.356 64.471 63.100 0.025 0.000 0.820 36 P CB 0.430 32.143 31.700 0.021 0.000 0.778 37 E N -2.361 117.843 120.200 0.007 0.000 2.526 37 E HA 0.088 4.436 4.350 -0.003 0.000 0.208 37 E C 1.327 177.925 176.600 -0.003 0.000 0.997 37 E CA -0.242 56.150 56.400 -0.012 0.000 0.961 37 E CB -0.803 28.887 29.700 -0.018 0.000 1.030 37 E HN -0.041 nan 8.360 nan 0.000 0.483 38 L N 0.162 121.395 121.223 0.017 0.000 2.137 38 L HA -0.109 4.229 4.340 -0.003 0.000 0.213 38 L C 0.944 177.837 176.870 0.037 0.000 1.085 38 L CA 1.853 56.712 54.840 0.030 0.000 0.760 38 L CB 0.028 42.110 42.059 0.039 0.000 0.893 38 L HN 0.210 nan 8.230 nan 0.000 0.434 39 L N -0.784 120.456 121.223 0.028 0.000 3.110 39 L HA 0.182 4.520 4.340 -0.003 0.000 0.266 39 L C 0.600 177.474 176.870 0.008 0.000 1.257 39 L CA -0.336 54.526 54.840 0.036 0.000 1.038 39 L CB -0.065 42.021 42.059 0.044 0.000 1.395 39 L HN 0.067 nan 8.230 nan 0.000 0.566 40 K N 0.461 120.830 120.400 -0.052 0.000 2.469 40 K HA -0.025 4.293 4.320 -0.003 0.000 0.274 40 K C 0.175 176.678 176.600 -0.161 0.000 0.983 40 K CA 0.548 56.722 56.287 -0.189 0.000 0.974 40 K CB 0.173 32.468 32.500 -0.342 0.000 0.913 40 K HN 0.310 nan 8.250 nan 0.000 0.493 41 H N -0.608 118.486 119.070 0.039 0.000 3.428 41 H HA -0.133 4.421 4.556 -0.003 0.000 0.204 41 H C -0.660 174.691 175.328 0.037 0.000 1.078 41 H CA 0.757 56.827 56.048 0.036 0.000 1.183 41 H CB -0.562 29.222 29.762 0.036 0.000 1.132 41 H HN 0.411 nan 8.280 nan 0.000 0.323 42 K N 1.306 121.775 120.400 0.116 0.000 2.138 42 K HA 0.623 4.942 4.320 -0.003 0.000 0.263 42 K C -0.171 176.466 176.600 0.061 0.000 0.965 42 K CA -0.698 55.640 56.287 0.084 0.000 0.868 42 K CB 2.601 35.140 32.500 0.065 0.000 1.083 42 K HN -0.037 nan 8.250 nan 0.000 0.443 43 V N 4.604 124.551 119.914 0.055 0.000 2.407 43 V HA 0.466 4.584 4.120 -0.003 0.000 0.291 43 V C -0.116 175.995 176.094 0.028 0.000 1.018 43 V CA -0.767 61.558 62.300 0.042 0.000 0.842 43 V CB 1.336 33.193 31.823 0.056 0.000 0.996 43 V HN 0.578 nan 8.190 nan 0.000 0.426 44 I N 3.580 124.152 120.570 0.002 0.000 2.530 44 I HA 0.742 4.910 4.170 -0.003 0.000 0.297 44 I C 0.407 176.501 176.117 -0.039 0.000 1.011 44 I CA -0.760 60.529 61.300 -0.018 0.000 1.107 44 I CB 2.080 40.060 38.000 -0.034 0.000 1.285 44 I HN 0.639 nan 8.210 nan 0.000 0.436 45 A N 3.694 126.483 122.820 -0.051 0.000 2.309 45 A HA 0.532 4.850 4.320 -0.003 0.000 0.298 45 A C -0.071 177.426 177.584 -0.144 0.000 1.165 45 A CA -0.280 51.704 52.037 -0.088 0.000 0.821 45 A CB 0.895 19.853 19.000 -0.069 0.000 1.102 45 A HN 0.615 nan 8.150 nan 0.000 0.500 46 S N 1.590 117.188 115.700 -0.171 0.000 2.577 46 S HA 0.414 4.882 4.470 -0.003 0.000 0.294 46 S C -0.909 173.554 174.600 -0.228 0.000 1.161 46 S CA -0.500 57.641 58.200 -0.099 0.000 1.143 46 S CB -0.435 62.740 63.200 -0.043 0.000 0.991 46 S HN 0.731 nan 8.310 nan 0.000 0.475 47 C N 5.997 125.105 119.300 -0.320 0.000 2.250 47 C HA 0.536 4.994 4.460 -0.003 0.000 0.319 47 C C -0.615 174.188 174.990 -0.312 0.000 1.124 47 C CA -0.892 57.683 59.018 -0.738 0.000 1.527 47 C CB -1.740 25.616 27.740 -0.640 0.000 2.001 47 C HN 0.776 nan 8.230 nan 0.000 0.435 48 F N 2.538 122.315 119.950 -0.288 0.000 2.332 48 F HA 0.407 4.932 4.527 -0.003 0.000 0.368 48 F C 0.551 176.380 175.800 0.049 0.000 1.110 48 F CA -1.037 56.959 58.000 -0.006 0.000 1.087 48 F CB 0.472 39.470 39.000 -0.004 0.000 1.235 48 F HN 0.520 nan 8.300 nan 0.000 0.470 49 F N 0.693 120.742 119.950 0.165 0.000 2.732 49 F HA 0.192 4.717 4.527 -0.003 0.000 0.303 49 F C 0.744 176.529 175.800 -0.025 0.000 1.110 49 F CA -0.057 57.979 58.000 0.060 0.000 1.355 49 F CB -0.055 38.869 39.000 -0.127 0.000 1.081 49 F HN 0.365 nan 8.300 nan 0.000 0.565 50 E N 0.046 120.374 120.200 0.213 0.000 2.383 50 E HA 0.661 5.009 4.350 -0.003 0.000 0.275 50 E C -0.755 175.964 176.600 0.198 0.000 0.918 50 E CA -1.067 55.417 56.400 0.140 0.000 0.764 50 E CB 1.846 31.597 29.700 0.085 0.000 1.252 50 E HN -0.020 nan 8.360 nan 0.000 0.449 51 A N 1.813 124.712 122.820 0.133 0.000 2.555 51 A HA 0.410 4.729 4.320 -0.003 0.000 0.233 51 A C -0.081 177.601 177.584 0.164 0.000 1.060 51 A CA 0.863 52.972 52.037 0.121 0.000 0.759 51 A CB 0.349 19.393 19.000 0.072 0.000 0.995 51 A HN 0.426 nan 8.150 nan 0.000 0.506 52 S N 0.049 115.814 115.700 0.109 0.000 2.578 52 S HA 0.528 4.996 4.470 -0.003 0.000 0.285 52 S C 0.180 174.772 174.600 -0.014 0.000 1.126 52 S CA 0.137 58.394 58.200 0.094 0.000 0.878 52 S CB 0.954 64.269 63.200 0.192 0.000 1.091 52 S HN 0.841 nan 8.310 nan 0.000 0.450 53 T N 3.696 118.260 114.554 0.016 0.000 3.238 53 T HA 0.225 4.573 4.350 -0.003 0.000 0.242 53 T C 1.733 176.431 174.700 -0.004 0.000 0.980 53 T CA 0.134 62.227 62.100 -0.011 0.000 1.235 53 T CB -0.204 68.672 68.868 0.014 0.000 1.069 53 T HN 0.563 nan 8.240 nan 0.000 0.407 54 R N 1.144 121.674 120.500 0.050 0.000 2.062 54 R HA 0.004 4.342 4.340 -0.003 0.000 0.231 54 R C 2.662 179.012 176.300 0.084 0.000 1.136 54 R CA 1.884 58.021 56.100 0.061 0.000 0.948 54 R CB -0.840 29.515 30.300 0.092 0.000 0.845 54 R HN 0.265 nan 8.270 nan 0.000 0.430 55 T N 0.811 115.472 114.554 0.178 0.000 2.635 55 T HA -0.229 4.120 4.350 -0.003 0.000 0.267 55 T C 1.824 176.709 174.700 0.307 0.000 1.040 55 T CA 1.690 63.988 62.100 0.330 0.000 1.156 55 T CB -0.240 68.951 68.868 0.540 0.000 0.863 55 T HN 0.283 nan 8.240 nan 0.000 0.430 56 R N 0.511 120.945 120.500 -0.112 0.000 2.066 56 R HA 0.050 4.388 4.340 -0.003 0.000 0.232 56 R C 2.472 178.680 176.300 -0.154 0.000 1.131 56 R CA 1.035 56.812 56.100 -0.539 0.000 0.955 56 R CB -0.358 29.099 30.300 -1.405 0.000 0.851 56 R HN 0.361 nan 8.270 nan 0.000 0.432 57 L N 0.588 121.745 121.223 -0.111 0.000 2.056 57 L HA -0.131 4.207 4.340 -0.003 0.000 0.207 57 L C 2.690 179.562 176.870 0.004 0.000 1.078 57 L CA 1.538 56.351 54.840 -0.045 0.000 0.749 57 L CB -0.526 41.505 42.059 -0.046 0.000 0.901 57 L HN 0.370 nan 8.230 nan 0.000 0.433 58 S N -0.370 115.332 115.700 0.003 0.000 2.383 58 S HA -0.185 4.284 4.470 -0.003 0.000 0.227 58 S C 1.955 176.543 174.600 -0.020 0.000 1.026 58 S CA 0.817 58.991 58.200 -0.043 0.000 0.981 58 S CB -0.729 62.416 63.200 -0.092 0.000 0.818 58 S HN 0.217 nan 8.310 nan 0.000 0.472 59 F N 2.399 122.345 119.950 -0.006 0.000 2.134 59 F HA 0.078 4.604 4.527 -0.003 0.000 0.299 59 F C 2.639 178.418 175.800 -0.036 0.000 1.097 59 F CA 1.369 59.376 58.000 0.011 0.000 1.264 59 F CB -0.501 38.553 39.000 0.089 0.000 1.001 59 F HN 0.289 nan 8.300 nan 0.000 0.479 60 E N -1.163 119.135 120.200 0.162 0.000 2.107 60 E HA -0.145 4.203 4.350 -0.003 0.000 0.191 60 E C 2.092 178.700 176.600 0.014 0.000 0.982 60 E CA 1.588 57.996 56.400 0.013 0.000 0.809 60 E CB -0.228 29.483 29.700 0.019 0.000 0.756 60 E HN 0.298 nan 8.360 nan 0.000 0.459 61 T N 0.566 115.170 114.554 0.083 0.000 2.746 61 T HA -0.130 4.218 4.350 -0.003 0.000 0.267 61 T C 2.117 176.853 174.700 0.059 0.000 1.039 61 T CA 1.341 63.504 62.100 0.104 0.000 1.142 61 T CB -0.167 68.717 68.868 0.026 0.000 0.866 61 T HN 0.038 nan 8.240 nan 0.000 0.444 62 S N 1.202 116.909 115.700 0.011 0.000 2.368 62 S HA -0.023 4.445 4.470 -0.003 0.000 0.225 62 S C 2.112 176.723 174.600 0.019 0.000 1.030 62 S CA 1.138 59.338 58.200 -0.001 0.000 0.999 62 S CB -0.375 62.801 63.200 -0.040 0.000 0.844 62 S HN 0.430 nan 8.310 nan 0.000 0.459 63 M N 0.570 120.164 119.600 -0.011 0.000 2.117 63 M HA -0.130 4.348 4.480 -0.003 0.000 0.262 63 M C 2.072 178.318 176.300 -0.090 0.000 1.065 63 M CA 1.349 56.606 55.300 -0.073 0.000 1.114 63 M CB -0.580 31.915 32.600 -0.175 0.000 1.361 63 M HN 0.321 nan 8.290 nan 0.000 0.408 64 H N -0.633 118.457 119.070 0.033 0.000 2.389 64 H HA -0.026 4.529 4.556 -0.003 0.000 0.299 64 H C 2.195 177.531 175.328 0.013 0.000 1.081 64 H CA 1.298 57.356 56.048 0.016 0.000 1.345 64 H CB -0.357 29.410 29.762 0.008 0.000 1.393 64 H HN 0.210 nan 8.280 nan 0.000 0.520 65 R N 0.675 121.252 120.500 0.128 0.000 2.159 65 R HA -0.023 4.315 4.340 -0.003 0.000 0.237 65 R C 1.882 178.219 176.300 0.062 0.000 1.131 65 R CA 0.567 56.714 56.100 0.079 0.000 0.982 65 R CB -0.211 30.122 30.300 0.055 0.000 0.868 65 R HN 0.247 nan 8.270 nan 0.000 0.453 66 L N -1.373 119.883 121.223 0.054 0.000 2.628 66 L HA 0.291 4.630 4.340 -0.003 0.000 0.229 66 L C 0.888 177.778 176.870 0.033 0.000 1.137 66 L CA 0.350 55.216 54.840 0.043 0.000 0.909 66 L CB 0.461 42.546 42.059 0.043 0.000 1.137 66 L HN 0.481 nan 8.230 nan 0.000 0.470 67 G N 0.307 109.133 108.800 0.043 0.000 2.159 67 G HA2 -0.269 3.690 3.960 -0.003 0.000 0.256 67 G HA3 -0.269 3.690 3.960 -0.003 0.000 0.256 67 G C 0.353 175.267 174.900 0.023 0.000 0.977 67 G CA 0.136 45.252 45.100 0.028 0.000 0.652 67 G HN 0.492 nan 8.290 nan 0.000 0.531 68 A N -0.251 122.585 122.820 0.025 0.000 2.279 68 A HA 0.865 5.183 4.320 -0.003 0.000 0.303 68 A C 0.670 178.267 177.584 0.021 0.000 1.108 68 A CA 0.658 52.703 52.037 0.013 0.000 0.830 68 A CB 0.946 19.944 19.000 -0.003 0.000 1.106 68 A HN 0.926 nan 8.150 nan 0.000 0.493 69 S N -0.962 114.756 115.700 0.028 0.000 2.654 69 S HA 0.627 5.096 4.470 -0.003 0.000 0.283 69 S C -0.458 174.139 174.600 -0.006 0.000 1.180 69 S CA -0.481 57.751 58.200 0.055 0.000 1.021 69 S CB 1.405 64.644 63.200 0.065 0.000 1.018 69 S HN 0.625 nan 8.310 nan 0.000 0.532 70 V N 2.060 121.985 119.914 0.018 0.000 2.789 70 V HA 0.743 4.861 4.120 -0.003 0.000 0.311 70 V C -0.478 175.622 176.094 0.010 0.000 1.073 70 V CA -0.755 61.529 62.300 -0.025 0.000 0.921 70 V CB 1.642 33.410 31.823 -0.091 0.000 1.009 70 V HN 0.779 nan 8.190 nan 0.000 0.426 71 V N 0.624 120.531 119.914 -0.012 0.000 3.078 71 V HA 1.157 5.276 4.120 -0.003 0.000 0.311 71 V C 0.044 176.105 176.094 -0.055 0.000 1.138 71 V CA 0.219 62.517 62.300 -0.004 0.000 1.007 71 V CB 1.424 33.259 31.823 0.020 0.000 1.045 71 V HN 1.600 nan 8.190 nan 0.000 0.432 72 G N 1.486 110.252 108.800 -0.055 0.000 2.373 72 G HA2 0.568 4.527 3.960 -0.003 0.000 0.250 72 G HA3 0.568 4.527 3.960 -0.003 0.000 0.250 72 G C -1.497 173.348 174.900 -0.093 0.000 1.304 72 G CA 0.076 45.039 45.100 -0.227 0.000 0.948 72 G HN 2.214 nan 8.290 nan 0.000 0.474 73 F N -1.719 118.208 119.950 -0.039 0.000 2.703 73 F HA 0.728 5.253 4.527 -0.003 0.000 0.308 73 F C 0.410 176.179 175.800 -0.052 0.000 1.126 73 F CA -0.402 57.558 58.000 -0.067 0.000 0.959 73 F CB 1.444 40.371 39.000 -0.120 0.000 1.297 73 F HN 0.847 nan 8.300 nan 0.000 0.441 74 S N -1.222 114.596 115.700 0.198 0.000 2.650 74 S HA 0.391 4.860 4.470 -0.003 0.000 0.240 74 S C -0.755 173.937 174.600 0.154 0.000 1.007 74 S CA 0.217 58.499 58.200 0.138 0.000 0.984 74 S CB -0.274 62.930 63.200 0.007 0.000 0.910 74 S HN 0.805 nan 8.310 nan 0.000 0.509 75 D N 1.012 121.506 120.400 0.157 0.000 2.591 75 D HA 0.261 4.899 4.640 -0.003 0.000 0.222 75 D C 0.717 176.952 176.300 -0.108 0.000 1.360 75 D CA -0.030 53.995 54.000 0.041 0.000 0.967 75 D CB 1.470 42.282 40.800 0.019 0.000 1.456 75 D HN -0.014 nan 8.370 nan 0.000 0.588 76 S N 2.375 117.972 115.700 -0.172 0.000 2.537 76 S HA -0.094 4.374 4.470 -0.003 0.000 0.240 76 S C 2.016 176.487 174.600 -0.214 0.000 0.981 76 S CA 0.681 58.679 58.200 -0.336 0.000 0.948 76 S CB -0.160 63.021 63.200 -0.030 0.000 0.759 76 S HN 0.527 nan 8.310 nan 0.000 0.531 77 A N 2.381 125.128 122.820 -0.122 0.000 2.076 77 A HA -0.045 4.273 4.320 -0.003 0.000 0.220 77 A C 1.879 179.405 177.584 -0.097 0.000 1.160 77 A CA 1.348 53.336 52.037 -0.082 0.000 0.653 77 A CB -0.400 18.571 19.000 -0.047 0.000 0.801 77 A HN 0.637 nan 8.150 nan 0.000 0.455 78 N N -0.392 118.225 118.700 -0.138 0.000 2.200 78 N HA 0.044 4.782 4.740 -0.003 0.000 0.224 78 N C 0.242 175.657 175.510 -0.158 0.000 1.179 78 N CA 0.749 53.730 53.050 -0.116 0.000 0.877 78 N CB 0.572 39.014 38.487 -0.074 0.000 1.072 78 N HN 0.630 nan 8.380 nan 0.000 0.519 79 T N -2.621 111.776 114.554 -0.262 0.000 2.847 79 T HA 0.277 4.625 4.350 -0.003 0.000 0.279 79 T C 1.361 175.974 174.700 -0.145 0.000 0.984 79 T CA -0.362 61.563 62.100 -0.292 0.000 0.988 79 T CB 1.510 70.044 68.868 -0.557 0.000 1.040 79 T HN -0.195 nan 8.240 nan 0.000 0.528 80 S N -0.013 115.634 115.700 -0.088 0.000 2.515 80 S HA 0.032 4.500 4.470 -0.003 0.000 0.231 80 S C 1.700 176.277 174.600 -0.037 0.000 0.987 80 S CA 0.147 58.321 58.200 -0.044 0.000 0.936 80 S CB -0.627 62.563 63.200 -0.015 0.000 0.766 80 S HN 0.627 nan 8.310 nan 0.000 0.528 81 L N 1.070 122.268 121.223 -0.042 0.000 2.240 81 L HA 0.093 4.431 4.340 -0.003 0.000 0.211 81 L C 2.074 178.937 176.870 -0.013 0.000 1.106 81 L CA 1.058 55.895 54.840 -0.004 0.000 0.793 81 L CB -0.512 41.586 42.059 0.065 0.000 0.927 81 L HN 0.385 nan 8.230 nan 0.000 0.446 82 G N -0.904 107.867 108.800 -0.048 0.000 2.539 82 G HA2 -0.088 3.870 3.960 -0.003 0.000 0.215 82 G HA3 -0.088 3.870 3.960 -0.003 0.000 0.215 82 G C 1.467 176.345 174.900 -0.036 0.000 1.141 82 G CA 0.086 45.160 45.100 -0.043 0.000 0.806 82 G HN 0.136 nan 8.290 nan 0.000 0.533 83 K N -0.218 120.158 120.400 -0.040 0.000 2.402 83 K HA 0.215 4.533 4.320 -0.003 0.000 0.203 83 K C 1.129 177.715 176.600 -0.023 0.000 1.077 83 K CA 0.149 56.418 56.287 -0.030 0.000 1.051 83 K CB 0.939 33.419 32.500 -0.033 0.000 0.907 83 K HN 0.206 nan 8.250 nan 0.000 0.554 84 K N -0.222 120.165 120.400 -0.022 0.000 2.447 84 K HA 0.155 4.473 4.320 -0.003 0.000 0.205 84 K C 0.386 176.976 176.600 -0.016 0.000 1.059 84 K CA 0.366 56.643 56.287 -0.017 0.000 1.065 84 K CB 1.376 33.867 32.500 -0.015 0.000 0.885 84 K HN 0.163 nan 8.250 nan 0.000 0.545 85 G N 2.715 111.505 108.800 -0.016 0.000 2.160 85 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.244 85 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.244 85 G C -0.265 174.623 174.900 -0.021 0.000 1.022 85 G CA 0.307 45.397 45.100 -0.016 0.000 0.741 85 G HN 0.442 nan 8.290 nan 0.000 0.508 86 E N 1.144 121.332 120.200 -0.020 0.000 2.354 86 E HA 0.499 4.848 4.350 -0.003 0.000 0.269 86 E C 1.318 177.896 176.600 -0.037 0.000 1.036 86 E CA 0.088 56.471 56.400 -0.028 0.000 0.876 86 E CB 0.463 30.151 29.700 -0.020 0.000 1.009 86 E HN 0.419 nan 8.360 nan 0.000 0.416 87 T N 1.804 116.317 114.554 -0.069 0.000 2.860 87 T HA 0.014 4.362 4.350 -0.003 0.000 0.299 87 T C 1.083 175.710 174.700 -0.121 0.000 1.045 87 T CA -0.719 61.318 62.100 -0.106 0.000 1.071 87 T CB 0.880 69.653 68.868 -0.158 0.000 0.985 87 T HN 0.530 nan 8.240 nan 0.000 0.537 88 L N 1.823 122.954 121.223 -0.153 0.000 2.141 88 L HA 0.169 4.507 4.340 -0.003 0.000 0.209 88 L C 2.650 179.378 176.870 -0.237 0.000 1.094 88 L CA 2.075 56.815 54.840 -0.168 0.000 0.763 88 L CB -1.527 40.376 42.059 -0.260 0.000 0.908 88 L HN 0.933 nan 8.230 nan 0.000 0.437 89 A N -0.481 122.093 122.820 -0.411 0.000 1.865 89 A HA -0.239 4.079 4.320 -0.003 0.000 0.217 89 A C 2.010 179.259 177.584 -0.558 0.000 1.191 89 A CA 2.034 53.573 52.037 -0.830 0.000 0.623 89 A CB -0.945 17.205 19.000 -1.417 0.000 0.826 89 A HN 0.510 nan 8.150 nan 0.000 0.444 90 D N -0.726 119.461 120.400 -0.356 0.000 2.178 90 D HA -0.074 4.564 4.640 -0.003 0.000 0.201 90 D C 2.004 178.240 176.300 -0.106 0.000 0.980 90 D CA 1.673 55.559 54.000 -0.191 0.000 0.842 90 D CB -0.616 40.108 40.800 -0.125 0.000 0.948 90 D HN 0.433 nan 8.370 nan 0.000 0.472 91 T N 1.139 115.648 114.554 -0.075 0.000 2.746 91 T HA -0.084 4.264 4.350 -0.003 0.000 0.267 91 T C 1.943 176.659 174.700 0.027 0.000 1.039 91 T CA 0.463 62.577 62.100 0.023 0.000 1.142 91 T CB 0.077 69.015 68.868 0.116 0.000 0.866 91 T HN 0.094 nan 8.240 nan 0.000 0.444 92 I N 1.533 122.099 120.570 -0.008 0.000 2.286 92 I HA -0.063 4.105 4.170 -0.003 0.000 0.245 92 I C 2.610 178.723 176.117 -0.007 0.000 1.104 92 I CA 1.003 62.313 61.300 0.017 0.000 1.397 92 I CB -1.440 36.581 38.000 0.035 0.000 1.072 92 I HN 0.175 nan 8.210 nan 0.000 0.417 93 S N 1.185 116.872 115.700 -0.021 0.000 2.374 93 S HA -0.154 4.314 4.470 -0.003 0.000 0.227 93 S C 2.127 176.676 174.600 -0.085 0.000 1.037 93 S CA 1.864 60.062 58.200 -0.004 0.000 1.024 93 S CB -0.498 62.701 63.200 -0.002 0.000 0.861 93 S HN 0.509 nan 8.310 nan 0.000 0.456 94 V N -0.380 119.455 119.914 -0.131 0.000 2.535 94 V HA 0.129 4.247 4.120 -0.003 0.000 0.246 94 V C 1.845 177.575 176.094 -0.606 0.000 1.045 94 V CA 0.960 63.092 62.300 -0.280 0.000 1.058 94 V CB -0.814 30.912 31.823 -0.161 0.000 0.689 94 V HN 0.421 nan 8.190 nan 0.000 0.461 95 I N 2.631 122.996 120.570 -0.340 0.000 2.394 95 I HA -0.157 4.011 4.170 -0.003 0.000 0.251 95 I C 2.595 178.556 176.117 -0.260 0.000 1.136 95 I CA 1.719 62.834 61.300 -0.307 0.000 1.425 95 I CB -0.349 37.657 38.000 0.009 0.000 1.079 95 I HN 0.517 nan 8.210 nan 0.000 0.425 96 S N -0.615 114.983 115.700 -0.171 0.000 2.603 96 S HA -0.088 4.380 4.470 -0.003 0.000 0.229 96 S C 1.664 176.202 174.600 -0.104 0.000 0.972 96 S CA 0.987 59.136 58.200 -0.086 0.000 0.935 96 S CB -0.909 62.276 63.200 -0.025 0.000 0.769 96 S HN 0.590 nan 8.310 nan 0.000 0.536 97 T N -2.735 111.674 114.554 -0.241 0.000 3.069 97 T HA 0.285 4.633 4.350 -0.003 0.000 0.252 97 T C 0.855 175.589 174.700 0.056 0.000 1.053 97 T CA -0.276 61.748 62.100 -0.127 0.000 0.964 97 T CB -0.322 68.458 68.868 -0.147 0.000 1.005 97 T HN 0.407 nan 8.240 nan 0.000 0.532 98 Y N 1.507 121.825 120.300 0.031 0.000 2.607 98 Y HA 0.475 5.023 4.550 -0.003 0.000 0.276 98 Y C 1.204 177.117 175.900 0.022 0.000 1.117 98 Y CA -1.224 56.892 58.100 0.027 0.000 1.273 98 Y CB -0.283 38.195 38.460 0.031 0.000 1.282 98 Y HN 0.271 nan 8.280 nan 0.000 0.514 99 V N -1.867 118.146 119.914 0.165 0.000 3.093 99 V HA 0.468 4.587 4.120 -0.003 0.000 0.320 99 V C 0.457 176.582 176.094 0.052 0.000 1.093 99 V CA -0.710 61.647 62.300 0.095 0.000 1.016 99 V CB 1.975 33.840 31.823 0.070 0.000 1.096 99 V HN 0.045 nan 8.190 nan 0.000 0.452 100 D N 1.087 121.510 120.400 0.039 0.000 2.346 100 D HA 0.439 5.077 4.640 -0.003 0.000 0.206 100 D C 0.580 176.881 176.300 0.001 0.000 1.001 100 D CA 1.514 55.527 54.000 0.020 0.000 0.871 100 D CB 1.194 42.012 40.800 0.029 0.000 0.943 100 D HN 0.983 nan 8.370 nan 0.000 0.518 101 A N 0.308 123.130 122.820 0.003 0.000 2.594 101 A HA 0.580 4.898 4.320 -0.003 0.000 0.296 101 A C -1.591 175.980 177.584 -0.021 0.000 1.056 101 A CA -0.623 51.410 52.037 -0.006 0.000 0.693 101 A CB 0.997 19.993 19.000 -0.007 0.000 1.278 101 A HN 0.007 nan 8.150 nan 0.000 0.408 102 I N 1.721 122.276 120.570 -0.026 0.000 2.418 102 I HA 0.452 4.620 4.170 -0.003 0.000 0.287 102 I C -0.769 175.280 176.117 -0.114 0.000 1.008 102 I CA -0.969 60.297 61.300 -0.057 0.000 1.104 102 I CB 1.957 39.944 38.000 -0.020 0.000 1.264 102 I HN 0.345 nan 8.210 nan 0.000 0.438 103 V N 7.634 127.427 119.914 -0.201 0.000 2.398 103 V HA 0.554 4.673 4.120 -0.003 0.000 0.286 103 V C -0.034 175.880 176.094 -0.301 0.000 1.026 103 V CA -0.440 61.657 62.300 -0.338 0.000 0.868 103 V CB 1.449 32.904 31.823 -0.613 0.000 0.982 103 V HN 0.781 nan 8.190 nan 0.000 0.443 104 M N 4.467 123.887 119.600 -0.299 0.000 2.378 104 M HA 0.738 5.216 4.480 -0.003 0.000 0.289 104 M C -1.063 175.023 176.300 -0.356 0.000 1.136 104 M CA -0.739 54.394 55.300 -0.280 0.000 0.917 104 M CB 2.434 35.035 32.600 0.003 0.000 1.669 104 M HN 0.506 nan 8.290 nan 0.000 0.461 105 R N 1.827 122.034 120.500 -0.489 0.000 2.637 105 R HA 0.622 4.960 4.340 -0.003 0.000 0.291 105 R C -1.775 174.546 176.300 0.036 0.000 0.963 105 R CA -0.395 55.506 56.100 -0.332 0.000 0.901 105 R CB 1.411 31.376 30.300 -0.558 0.000 1.160 105 R HN 0.940 nan 8.270 nan 0.000 0.457 106 H N 4.373 123.404 119.070 -0.065 0.000 2.996 106 H HA 0.261 4.815 4.556 -0.003 0.000 0.368 106 H C -2.272 173.036 175.328 -0.033 0.000 1.185 106 H CA -1.928 54.092 56.048 -0.046 0.000 1.160 106 H CB 2.928 32.560 29.762 -0.216 0.000 1.820 106 H HN 0.449 nan 8.280 nan 0.000 0.547 107 P HA -0.055 nan 4.420 nan 0.000 0.226 107 P C -0.154 177.222 177.300 0.127 0.000 1.153 107 P CA 0.673 63.771 63.100 -0.004 0.000 0.777 107 P CB 0.960 32.603 31.700 -0.095 0.000 0.794 108 Q N 0.494 120.504 119.800 0.349 0.000 2.241 108 Q HA 0.274 4.612 4.340 -0.003 0.000 0.254 108 Q C -0.408 175.632 176.000 0.067 0.000 0.917 108 Q CA -0.382 55.520 55.803 0.166 0.000 0.919 108 Q CB 0.767 29.573 28.738 0.113 0.000 1.237 108 Q HN -0.045 nan 8.270 nan 0.000 0.434 109 E N 0.505 120.729 120.200 0.040 0.000 2.414 109 E HA 0.359 4.707 4.350 -0.003 0.000 0.263 109 E C 0.776 177.353 176.600 -0.040 0.000 1.000 109 E CA 1.279 57.689 56.400 0.017 0.000 0.914 109 E CB 0.377 30.099 29.700 0.036 0.000 0.948 109 E HN 0.765 nan 8.360 nan 0.000 0.444 110 G N 1.921 110.687 108.800 -0.057 0.000 2.159 110 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.256 110 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.256 110 G C 1.068 175.881 174.900 -0.145 0.000 0.977 110 G CA 0.595 45.642 45.100 -0.088 0.000 0.652 110 G HN 0.663 nan 8.290 nan 0.000 0.531 111 A N 0.234 122.927 122.820 -0.212 0.000 1.902 111 A HA 0.383 4.701 4.320 -0.003 0.000 0.217 111 A C 2.835 180.270 177.584 -0.249 0.000 1.181 111 A CA 2.713 54.528 52.037 -0.370 0.000 0.623 111 A CB -0.850 17.738 19.000 -0.686 0.000 0.818 111 A HN 1.798 nan 8.150 nan 0.000 0.443 112 A N -0.220 122.498 122.820 -0.169 0.000 1.902 112 A HA -0.141 4.177 4.320 -0.003 0.000 0.217 112 A C 2.181 179.679 177.584 -0.143 0.000 1.181 112 A CA 2.115 54.072 52.037 -0.133 0.000 0.623 112 A CB -0.452 18.495 19.000 -0.088 0.000 0.818 112 A HN 0.475 nan 8.150 nan 0.000 0.443 113 R N -0.169 120.256 120.500 -0.126 0.000 2.083 113 R HA -0.102 4.236 4.340 -0.003 0.000 0.237 113 R C 2.042 178.266 176.300 -0.126 0.000 1.137 113 R CA 1.631 57.655 56.100 -0.128 0.000 0.951 113 R CB -0.793 29.449 30.300 -0.097 0.000 0.851 113 R HN 0.420 nan 8.270 nan 0.000 0.434 114 L N 0.346 121.510 121.223 -0.098 0.000 2.013 114 L HA -0.161 4.177 4.340 -0.003 0.000 0.212 114 L C 2.024 178.923 176.870 0.048 0.000 1.073 114 L CA 2.572 57.397 54.840 -0.025 0.000 0.753 114 L CB -1.526 40.494 42.059 -0.065 0.000 0.890 114 L HN 0.390 nan 8.230 nan 0.000 0.432 115 A N -0.389 122.410 122.820 -0.035 0.000 1.940 115 A HA -0.261 4.058 4.320 -0.003 0.000 0.219 115 A C 2.275 179.834 177.584 -0.042 0.000 1.176 115 A CA 2.673 54.711 52.037 0.000 0.000 0.631 115 A CB -1.207 17.755 19.000 -0.064 0.000 0.814 115 A HN 0.693 nan 8.150 nan 0.000 0.446 116 T N -1.733 112.691 114.554 -0.216 0.000 2.897 116 T HA -0.146 4.202 4.350 -0.003 0.000 0.271 116 T C 1.271 175.846 174.700 -0.208 0.000 1.084 116 T CA 1.644 63.499 62.100 -0.408 0.000 1.123 116 T CB -0.470 67.956 68.868 -0.737 0.000 0.865 116 T HN 0.668 nan 8.240 nan 0.000 0.496 117 E N -0.361 119.716 120.200 -0.207 0.000 2.502 117 E HA 0.169 4.518 4.350 -0.003 0.000 0.194 117 E C 0.214 176.420 176.600 -0.657 0.000 1.062 117 E CA 0.274 56.432 56.400 -0.402 0.000 0.867 117 E CB 0.027 29.426 29.700 -0.501 0.000 0.888 117 E HN 0.647 nan 8.360 nan 0.000 0.510 118 F N -1.118 118.793 119.950 -0.064 0.000 2.856 118 F HA 0.085 4.610 4.527 -0.003 0.000 0.338 118 F C 1.854 177.630 175.800 -0.040 0.000 1.100 118 F CA -0.111 57.859 58.000 -0.050 0.000 1.150 118 F CB 0.764 39.729 39.000 -0.057 0.000 1.101 118 F HN -0.057 nan 8.300 nan 0.000 0.548 119 S N -1.149 114.608 115.700 0.095 0.000 2.503 119 S HA 0.484 4.952 4.470 -0.003 0.000 0.217 119 S C 1.599 176.231 174.600 0.054 0.000 0.999 119 S CA 0.558 58.801 58.200 0.073 0.000 0.914 119 S CB -0.025 63.221 63.200 0.078 0.000 0.782 119 S HN 0.546 nan 8.310 nan 0.000 0.520 120 G N 2.942 111.767 108.800 0.042 0.000 2.523 120 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.271 120 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.271 120 G C 0.283 175.197 174.900 0.023 0.000 1.146 120 G CA 0.212 45.325 45.100 0.021 0.000 0.961 120 G HN 0.435 nan 8.290 nan 0.000 0.549 121 N N 0.762 119.461 118.700 -0.003 0.000 2.322 121 N HA 0.196 4.934 4.740 -0.003 0.000 0.194 121 N C 0.422 175.901 175.510 -0.051 0.000 1.126 121 N CA 0.681 53.707 53.050 -0.040 0.000 0.845 121 N CB 0.661 39.122 38.487 -0.044 0.000 0.976 121 N HN 0.400 nan 8.380 nan 0.000 0.475 122 V N 4.406 124.322 119.914 0.002 0.000 2.368 122 V HA 0.196 4.314 4.120 -0.003 0.000 0.266 122 V C -1.969 174.171 176.094 0.076 0.000 1.045 122 V CA -1.597 60.709 62.300 0.011 0.000 0.899 122 V CB 1.256 33.093 31.823 0.022 0.000 1.006 122 V HN 0.009 nan 8.190 nan 0.000 0.470 123 P HA 0.119 nan 4.420 nan 0.000 0.271 123 P C -0.558 176.862 177.300 0.199 0.000 1.220 123 P CA 0.121 63.259 63.100 0.064 0.000 0.768 123 P CB 1.208 32.855 31.700 -0.089 0.000 0.848 124 V N 5.303 125.460 119.914 0.404 0.000 2.394 124 V HA 0.203 4.321 4.120 -0.003 0.000 0.282 124 V C 0.402 176.549 176.094 0.088 0.000 1.031 124 V CA -0.471 61.892 62.300 0.106 0.000 0.881 124 V CB 1.084 32.858 31.823 -0.083 0.000 0.982 124 V HN 0.347 nan 8.190 nan 0.000 0.451 125 L N 4.563 125.796 121.223 0.017 0.000 2.298 125 L HA 0.397 4.735 4.340 -0.003 0.000 0.284 125 L C 0.427 177.294 176.870 -0.006 0.000 1.013 125 L CA 0.099 54.960 54.840 0.035 0.000 0.824 125 L CB 1.095 43.177 42.059 0.038 0.000 1.221 125 L HN 0.633 nan 8.230 nan 0.000 0.418 126 N N 2.202 120.926 118.700 0.040 0.000 2.406 126 N HA 0.155 4.893 4.740 -0.003 0.000 0.265 126 N C 0.690 176.247 175.510 0.078 0.000 1.203 126 N CA 0.029 53.094 53.050 0.024 0.000 0.945 126 N CB 0.845 39.357 38.487 0.042 0.000 1.165 126 N HN 0.820 nan 8.380 nan 0.000 0.485 127 A N 3.157 125.961 122.820 -0.026 0.000 2.307 127 A HA 0.352 4.670 4.320 -0.003 0.000 0.218 127 A C 0.737 178.246 177.584 -0.125 0.000 1.228 127 A CA 0.305 52.365 52.037 0.037 0.000 0.857 127 A CB -0.208 18.692 19.000 -0.167 0.000 0.897 127 A HN 0.795 nan 8.150 nan 0.000 0.495 128 G N 0.734 109.452 108.800 -0.137 0.000 3.088 128 G HA2 0.310 4.268 3.960 -0.003 0.000 0.620 128 G HA3 0.310 4.268 3.960 -0.003 0.000 0.620 128 G C -1.435 173.411 174.900 -0.089 0.000 1.375 128 G CA -0.248 44.720 45.100 -0.219 0.000 1.016 128 G HN 0.518 nan 8.290 nan 0.000 0.590 129 D N 1.857 122.240 120.400 -0.029 0.000 2.408 129 D HA 0.575 5.213 4.640 -0.003 0.000 0.261 129 D C 1.125 177.450 176.300 0.041 0.000 1.190 129 D CA 0.532 54.537 54.000 0.008 0.000 0.910 129 D CB 0.672 41.463 40.800 -0.015 0.000 1.097 129 D HN 1.934 nan 8.370 nan 0.000 0.522 130 G N 2.821 111.655 108.800 0.055 0.000 2.574 130 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.286 130 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.286 130 G C 0.635 175.590 174.900 0.091 0.000 1.212 130 G CA 0.549 45.694 45.100 0.075 0.000 0.979 130 G HN 1.144 nan 8.290 nan 0.000 0.557 131 S N 0.513 116.304 115.700 0.151 0.000 2.622 131 S HA 0.261 4.729 4.470 -0.003 0.000 0.236 131 S C 1.044 175.793 174.600 0.248 0.000 0.956 131 S CA 0.863 59.187 58.200 0.207 0.000 0.971 131 S CB 0.098 63.533 63.200 0.390 0.000 0.782 131 S HN 0.830 nan 8.310 nan 0.000 0.468 132 N N 0.812 119.632 118.700 0.200 0.000 2.308 132 N HA 0.063 4.801 4.740 -0.003 0.000 0.224 132 N C -0.076 175.591 175.510 0.261 0.000 1.024 132 N CA 0.175 53.372 53.050 0.245 0.000 1.118 132 N CB 0.347 38.904 38.487 0.116 0.000 1.399 132 N HN 0.251 nan 8.380 nan 0.000 0.594 133 Q N -0.315 119.580 119.800 0.159 0.000 2.297 133 Q HA 0.204 4.543 4.340 -0.003 0.000 0.268 133 Q C -1.120 174.992 176.000 0.188 0.000 1.045 133 Q CA -0.270 55.635 55.803 0.169 0.000 0.861 133 Q CB 1.699 30.512 28.738 0.125 0.000 1.344 133 Q HN 0.522 nan 8.270 nan 0.000 0.452 134 H N 1.678 120.808 119.070 0.100 0.000 2.946 134 H HA 0.180 4.734 4.556 -0.003 0.000 0.217 134 H C -2.031 173.369 175.328 0.120 0.000 1.393 134 H CA -1.877 54.237 56.048 0.110 0.000 1.306 134 H CB 0.539 30.366 29.762 0.108 0.000 2.062 134 H HN 0.304 nan 8.280 nan 0.000 0.520 135 P HA -0.219 nan 4.420 nan 0.000 0.216 135 P C 1.448 178.841 177.300 0.155 0.000 1.157 135 P CA 2.340 65.549 63.100 0.182 0.000 0.880 135 P CB -0.022 31.776 31.700 0.164 0.000 0.791 136 T N -3.847 110.832 114.554 0.208 0.000 3.035 136 T HA -0.125 4.223 4.350 -0.003 0.000 0.268 136 T C 2.060 176.758 174.700 -0.004 0.000 1.109 136 T CA 1.031 63.206 62.100 0.124 0.000 1.119 136 T CB -0.582 68.394 68.868 0.181 0.000 0.900 136 T HN 0.032 nan 8.240 nan 0.000 0.503 137 Q N 1.453 121.154 119.800 -0.165 0.000 2.049 137 Q HA -0.002 4.336 4.340 -0.003 0.000 0.198 137 Q C 2.419 178.382 176.000 -0.062 0.000 0.971 137 Q CA 2.072 57.692 55.803 -0.305 0.000 0.833 137 Q CB -1.061 27.175 28.738 -0.836 0.000 0.896 137 Q HN 0.487 nan 8.270 nan 0.000 0.434 138 T N 1.185 115.732 114.554 -0.013 0.000 2.699 138 T HA -0.142 4.206 4.350 -0.003 0.000 0.268 138 T C 1.662 176.413 174.700 0.086 0.000 1.036 138 T CA 1.474 63.604 62.100 0.050 0.000 1.147 138 T CB -0.317 68.595 68.868 0.074 0.000 0.862 138 T HN 0.228 nan 8.240 nan 0.000 0.446 139 L N 0.711 121.985 121.223 0.084 0.000 2.012 139 L HA -0.129 4.209 4.340 -0.003 0.000 0.210 139 L C 2.484 179.432 176.870 0.130 0.000 1.073 139 L CA 1.317 56.221 54.840 0.107 0.000 0.748 139 L CB -0.758 41.348 42.059 0.079 0.000 0.891 139 L HN 0.349 nan 8.230 nan 0.000 0.431 140 L N -2.638 118.638 121.223 0.088 0.000 2.141 140 L HA -0.073 4.265 4.340 -0.003 0.000 0.209 140 L C 1.856 178.856 176.870 0.218 0.000 1.094 140 L CA 1.583 56.501 54.840 0.130 0.000 0.763 140 L CB -0.992 41.097 42.059 0.050 0.000 0.908 140 L HN 0.044 nan 8.230 nan 0.000 0.437 141 D N 0.838 121.342 120.400 0.173 0.000 2.097 141 D HA -0.142 4.496 4.640 -0.003 0.000 0.195 141 D C 2.353 178.755 176.300 0.169 0.000 0.989 141 D CA 1.866 55.984 54.000 0.198 0.000 0.827 141 D CB -0.330 40.568 40.800 0.164 0.000 0.966 141 D HN 0.415 nan 8.370 nan 0.000 0.456 142 L N -0.346 120.962 121.223 0.141 0.000 2.083 142 L HA -0.143 4.195 4.340 -0.003 0.000 0.209 142 L C 2.372 179.316 176.870 0.122 0.000 1.083 142 L CA 0.670 55.564 54.840 0.090 0.000 0.752 142 L CB -0.414 41.706 42.059 0.102 0.000 0.899 142 L HN -0.035 nan 8.230 nan 0.000 0.433 143 F N 0.861 120.849 119.950 0.064 0.000 2.134 143 F HA -0.238 4.287 4.527 -0.002 0.000 0.299 143 F C 2.468 178.324 175.800 0.093 0.000 1.097 143 F CA 2.013 60.061 58.000 0.080 0.000 1.264 143 F CB -0.320 38.754 39.000 0.122 0.000 1.001 143 F HN -0.064 nan 8.300 nan 0.000 0.479 144 T N 1.015 115.728 114.554 0.265 0.000 2.812 144 T HA -0.109 4.239 4.350 -0.003 0.000 0.264 144 T C 2.164 176.885 174.700 0.034 0.000 1.042 144 T CA 1.640 63.867 62.100 0.212 0.000 1.140 144 T CB -0.388 68.684 68.868 0.340 0.000 0.870 144 T HN 0.238 nan 8.240 nan 0.000 0.445 145 I N 1.041 121.623 120.570 0.019 0.000 2.286 145 I HA -0.218 3.950 4.170 -0.003 0.000 0.248 145 I C 2.780 178.813 176.117 -0.141 0.000 1.115 145 I CA 1.373 62.638 61.300 -0.059 0.000 1.392 145 I CB -0.307 37.661 38.000 -0.053 0.000 1.065 145 I HN 0.309 nan 8.210 nan 0.000 0.418 146 Q N 0.836 120.535 119.800 -0.168 0.000 2.137 146 Q HA -0.227 4.111 4.340 -0.003 0.000 0.198 146 Q C 2.139 177.996 176.000 -0.238 0.000 0.960 146 Q CA 1.196 56.874 55.803 -0.209 0.000 0.847 146 Q CB 0.042 28.649 28.738 -0.218 0.000 0.915 146 Q HN 0.475 nan 8.270 nan 0.000 0.448 147 E N -0.288 119.742 120.200 -0.285 0.000 2.110 147 E HA -0.176 4.172 4.350 -0.003 0.000 0.193 147 E C 1.442 177.900 176.600 -0.236 0.000 0.988 147 E CA 1.741 57.981 56.400 -0.267 0.000 0.804 147 E CB 0.096 29.662 29.700 -0.224 0.000 0.745 147 E HN 0.506 nan 8.360 nan 0.000 0.458 148 T N -2.715 111.664 114.554 -0.291 0.000 3.014 148 T HA 0.116 4.464 4.350 -0.003 0.000 0.250 148 T C 1.513 176.034 174.700 -0.299 0.000 1.060 148 T CA -0.154 61.700 62.100 -0.410 0.000 1.040 148 T CB 0.508 68.987 68.868 -0.647 0.000 0.971 148 T HN -0.005 nan 8.240 nan 0.000 0.497 149 Q N 0.278 119.943 119.800 -0.225 0.000 2.245 149 Q HA 0.347 4.685 4.340 -0.003 0.000 0.236 149 Q C 1.764 177.675 176.000 -0.148 0.000 0.842 149 Q CA 0.712 56.409 55.803 -0.176 0.000 0.945 149 Q CB 0.828 29.475 28.738 -0.152 0.000 1.122 149 Q HN 0.678 nan 8.270 nan 0.000 0.506 150 G N 2.710 111.417 108.800 -0.155 0.000 2.184 150 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.264 150 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.264 150 G C 0.294 175.125 174.900 -0.115 0.000 0.975 150 G CA 0.877 45.901 45.100 -0.128 0.000 0.642 150 G HN 0.432 nan 8.290 nan 0.000 0.536 151 R N -2.086 118.335 120.500 -0.132 0.000 2.728 151 R HA 0.701 5.039 4.340 -0.003 0.000 0.274 151 R C -0.194 175.987 176.300 -0.198 0.000 1.030 151 R CA -0.988 55.032 56.100 -0.133 0.000 0.876 151 R CB 0.188 30.435 30.300 -0.089 0.000 1.259 151 R HN 0.157 nan 8.270 nan 0.000 0.468 152 L N 0.203 121.257 121.223 -0.282 0.000 2.906 152 L HA 0.308 4.646 4.340 -0.003 0.000 0.255 152 L C -0.821 175.820 176.870 -0.383 0.000 1.166 152 L CA -0.132 54.404 54.840 -0.507 0.000 0.977 152 L CB 0.194 41.580 42.059 -1.122 0.000 1.313 152 L HN 0.723 nan 8.230 nan 0.000 0.549 153 D N -3.069 117.245 120.400 -0.142 0.000 2.490 153 D HA 0.259 4.897 4.640 -0.003 0.000 0.232 153 D C -0.170 176.115 176.300 -0.026 0.000 1.053 153 D CA -0.745 53.250 54.000 -0.007 0.000 0.914 153 D CB 0.550 41.410 40.800 0.101 0.000 1.431 153 D HN -0.170 nan 8.370 nan 0.000 0.483 154 N N -0.243 118.447 118.700 -0.017 0.000 2.696 154 N HA -0.149 4.589 4.740 -0.003 0.000 0.256 154 N C -1.117 174.385 175.510 -0.014 0.000 1.031 154 N CA 0.543 53.578 53.050 -0.025 0.000 0.730 154 N CB -0.988 37.500 38.487 0.002 0.000 0.894 154 N HN 0.503 nan 8.380 nan 0.000 0.544 155 L N 0.118 121.302 121.223 -0.064 0.000 2.323 155 L HA 0.447 4.785 4.340 -0.003 0.000 0.265 155 L C 0.452 177.296 176.870 -0.044 0.000 1.012 155 L CA -0.793 54.041 54.840 -0.010 0.000 0.820 155 L CB 1.897 43.909 42.059 -0.079 0.000 1.334 155 L HN 0.141 nan 8.230 nan 0.000 0.427 156 H N 1.331 120.359 119.070 -0.071 0.000 2.504 156 H HA 0.456 5.010 4.556 -0.003 0.000 0.322 156 H C -1.097 174.240 175.328 0.015 0.000 1.055 156 H CA -0.604 55.468 56.048 0.039 0.000 1.231 156 H CB 2.163 32.014 29.762 0.148 0.000 1.417 156 H HN 0.153 nan 8.280 nan 0.000 0.472 157 V N 2.590 122.540 119.914 0.061 0.000 2.487 157 V HA 0.459 4.577 4.120 -0.003 0.000 0.298 157 V C -0.099 176.145 176.094 0.251 0.000 1.028 157 V CA -0.812 61.526 62.300 0.064 0.000 0.860 157 V CB 1.545 33.301 31.823 -0.112 0.000 0.991 157 V HN 0.873 nan 8.190 nan 0.000 0.427 158 A N 6.348 129.305 122.820 0.229 0.000 2.303 158 A HA 0.904 5.223 4.320 -0.003 0.000 0.320 158 A C -0.531 177.220 177.584 0.279 0.000 1.192 158 A CA -0.539 51.649 52.037 0.251 0.000 0.821 158 A CB 0.856 19.907 19.000 0.084 0.000 1.188 158 A HN 0.824 nan 8.150 nan 0.000 0.492 159 M N 3.251 123.066 119.600 0.359 0.000 2.114 159 M HA 0.422 4.900 4.480 -0.003 0.000 0.332 159 M C -1.010 175.438 176.300 0.246 0.000 1.014 159 M CA -0.474 55.047 55.300 0.368 0.000 0.956 159 M CB 1.807 34.665 32.600 0.429 0.000 1.551 159 M HN 0.396 nan 8.290 nan 0.000 0.427 160 V N 2.269 122.269 119.914 0.143 0.000 2.667 160 V HA 0.991 5.109 4.120 -0.003 0.000 0.308 160 V C 0.552 176.684 176.094 0.064 0.000 1.048 160 V CA -0.056 62.251 62.300 0.011 0.000 0.928 160 V CB 1.343 33.138 31.823 -0.048 0.000 1.004 160 V HN 1.114 nan 8.190 nan 0.000 0.444 161 G N 3.070 111.938 108.800 0.113 0.000 2.408 161 G HA2 -0.128 3.831 3.960 -0.003 0.000 0.204 161 G HA3 -0.128 3.831 3.960 -0.003 0.000 0.204 161 G C -0.740 174.266 174.900 0.176 0.000 1.186 161 G CA 0.022 45.240 45.100 0.197 0.000 1.139 161 G HN 0.790 nan 8.290 nan 0.000 0.563 162 D N 1.715 122.199 120.400 0.140 0.000 2.468 162 D HA 0.460 5.098 4.640 -0.003 0.000 0.218 162 D C 1.732 178.081 176.300 0.081 0.000 1.155 162 D CA -0.285 53.796 54.000 0.135 0.000 0.924 162 D CB 0.037 40.941 40.800 0.173 0.000 1.029 162 D HN 0.393 nan 8.370 nan 0.000 0.515 163 L N 2.896 124.140 121.223 0.036 0.000 2.418 163 L HA 0.050 4.389 4.340 -0.003 0.000 0.218 163 L C 2.322 179.196 176.870 0.006 0.000 1.125 163 L CA 0.233 55.058 54.840 -0.024 0.000 0.835 163 L CB -0.026 41.957 42.059 -0.126 0.000 0.953 163 L HN 0.295 nan 8.230 nan 0.000 0.454 164 K N 0.415 120.786 120.400 -0.048 0.000 2.044 164 K HA -0.147 4.171 4.320 -0.003 0.000 0.204 164 K C 1.661 178.202 176.600 -0.099 0.000 1.049 164 K CA 1.450 57.642 56.287 -0.159 0.000 0.945 164 K CB -0.014 32.240 32.500 -0.409 0.000 0.724 164 K HN 0.144 nan 8.250 nan 0.000 0.440 165 Y N 0.276 120.636 120.300 0.100 0.000 2.457 165 Y HA 0.265 4.813 4.550 -0.003 0.000 0.263 165 Y C 0.961 176.812 175.900 -0.082 0.000 1.164 165 Y CA 0.006 58.144 58.100 0.062 0.000 1.274 165 Y CB 0.419 38.916 38.460 0.061 0.000 1.097 165 Y HN 0.056 nan 8.280 nan 0.000 0.523 166 G N 1.667 110.419 108.800 -0.080 0.000 2.494 166 G HA2 0.115 4.073 3.960 -0.003 0.000 0.297 166 G HA3 0.115 4.073 3.960 -0.003 0.000 0.297 166 G C 0.985 175.537 174.900 -0.580 0.000 0.971 166 G CA -0.558 44.430 45.100 -0.186 0.000 1.378 166 G HN 0.507 nan 8.290 nan 0.000 0.456 167 R N 1.324 121.651 120.500 -0.289 0.000 2.193 167 R HA -0.133 4.206 4.340 -0.003 0.000 0.229 167 R C 2.080 178.365 176.300 -0.026 0.000 1.110 167 R CA 1.659 57.643 56.100 -0.193 0.000 0.988 167 R CB -0.933 29.398 30.300 0.052 0.000 0.871 167 R HN 0.494 nan 8.270 nan 0.000 0.458 168 T N 0.629 115.214 114.554 0.052 0.000 2.674 168 T HA -0.128 4.220 4.350 -0.003 0.000 0.265 168 T C 2.179 176.912 174.700 0.056 0.000 1.039 168 T CA 1.577 63.758 62.100 0.135 0.000 1.150 168 T CB -0.787 68.228 68.868 0.245 0.000 0.864 168 T HN 0.246 nan 8.240 nan 0.000 0.427 169 V N -0.246 119.674 119.914 0.011 0.000 2.809 169 V HA -0.056 4.062 4.120 -0.003 0.000 0.256 169 V C 2.302 178.418 176.094 0.036 0.000 1.080 169 V CA 1.322 63.610 62.300 -0.019 0.000 1.102 169 V CB -1.520 30.309 31.823 0.010 0.000 0.705 169 V HN 0.618 nan 8.190 nan 0.000 0.475 170 H N 1.166 120.217 119.070 -0.032 0.000 2.299 170 H HA -0.073 4.481 4.556 -0.003 0.000 0.302 170 H C 2.660 177.990 175.328 0.005 0.000 1.078 170 H CA 1.439 57.465 56.048 -0.036 0.000 1.323 170 H CB -0.013 29.783 29.762 0.057 0.000 1.381 170 H HN 0.480 nan 8.280 nan 0.000 0.498 171 S N 0.941 116.748 115.700 0.178 0.000 2.355 171 S HA -0.127 4.341 4.470 -0.003 0.000 0.222 171 S C 2.146 176.793 174.600 0.079 0.000 1.031 171 S CA 0.854 59.130 58.200 0.127 0.000 0.993 171 S CB -0.300 62.980 63.200 0.134 0.000 0.859 171 S HN 0.149 nan 8.310 nan 0.000 0.453 172 L N 1.898 123.142 121.223 0.036 0.000 2.046 172 L HA -0.079 4.259 4.340 -0.003 0.000 0.208 172 L C 2.253 179.151 176.870 0.046 0.000 1.077 172 L CA 1.805 56.647 54.840 0.002 0.000 0.747 172 L CB -1.294 40.672 42.059 -0.155 0.000 0.896 172 L HN 0.216 nan 8.230 nan 0.000 0.432 173 T N -0.901 113.652 114.554 -0.001 0.000 2.788 173 T HA -0.202 4.146 4.350 -0.003 0.000 0.268 173 T C 1.819 176.480 174.700 -0.064 0.000 1.044 173 T CA 1.656 63.709 62.100 -0.079 0.000 1.139 173 T CB -0.139 68.577 68.868 -0.253 0.000 0.867 173 T HN 0.475 nan 8.240 nan 0.000 0.454 174 Q N 0.368 120.160 119.800 -0.013 0.000 2.119 174 Q HA 0.041 4.379 4.340 -0.003 0.000 0.201 174 Q C 2.695 178.745 176.000 0.085 0.000 0.972 174 Q CA 1.272 57.087 55.803 0.020 0.000 0.847 174 Q CB -0.240 28.524 28.738 0.043 0.000 0.903 174 Q HN 0.546 nan 8.270 nan 0.000 0.433 175 A N 0.604 123.500 122.820 0.126 0.000 1.855 175 A HA -0.147 4.171 4.320 -0.003 0.000 0.215 175 A C 1.919 179.700 177.584 0.329 0.000 1.191 175 A CA 0.984 53.139 52.037 0.198 0.000 0.613 175 A CB -0.494 18.622 19.000 0.194 0.000 0.829 175 A HN 0.244 nan 8.150 nan 0.000 0.442 176 L N -0.317 121.102 121.223 0.326 0.000 2.191 176 L HA -0.070 4.268 4.340 -0.003 0.000 0.212 176 L C 2.661 179.819 176.870 0.480 0.000 1.103 176 L CA 1.582 56.678 54.840 0.426 0.000 0.769 176 L CB -1.000 41.330 42.059 0.452 0.000 0.908 176 L HN 0.417 nan 8.230 nan 0.000 0.438 177 A N -1.656 121.372 122.820 0.347 0.000 2.235 177 A HA -0.075 4.243 4.320 -0.003 0.000 0.208 177 A C 2.083 179.759 177.584 0.153 0.000 1.172 177 A CA 0.578 52.763 52.037 0.247 0.000 0.786 177 A CB -0.354 18.692 19.000 0.078 0.000 0.804 177 A HN 0.375 nan 8.150 nan 0.000 0.479 178 K N -1.412 119.066 120.400 0.130 0.000 2.379 178 K HA 0.222 4.540 4.320 -0.003 0.000 0.194 178 K C -0.686 175.788 176.600 -0.211 0.000 1.031 178 K CA 0.024 56.273 56.287 -0.063 0.000 1.037 178 K CB 0.214 32.628 32.500 -0.144 0.000 0.824 178 K HN 0.450 nan 8.250 nan 0.000 0.516 179 F N 1.380 121.373 119.950 0.072 0.000 2.450 179 F HA 0.189 4.714 4.527 -0.003 0.000 0.328 179 F C 0.542 176.372 175.800 0.051 0.000 1.068 179 F CA -0.967 57.064 58.000 0.052 0.000 1.007 179 F CB 0.866 39.894 39.000 0.046 0.000 1.251 179 F HN -0.140 nan 8.300 nan 0.000 0.492 180 D N 0.089 120.621 120.400 0.220 0.000 2.163 180 D HA 0.395 5.033 4.640 -0.003 0.000 0.248 180 D C 0.801 177.152 176.300 0.085 0.000 1.035 180 D CA 0.209 54.282 54.000 0.122 0.000 0.872 180 D CB 1.578 42.425 40.800 0.078 0.000 1.183 180 D HN 0.780 nan 8.370 nan 0.000 0.445 181 G N 1.772 110.603 108.800 0.051 0.000 2.143 181 G HA2 -0.254 3.705 3.960 -0.003 0.000 0.248 181 G HA3 -0.254 3.705 3.960 -0.003 0.000 0.248 181 G C 0.063 174.924 174.900 -0.066 0.000 0.991 181 G CA -0.364 44.735 45.100 -0.002 0.000 0.689 181 G HN 0.485 nan 8.290 nan 0.000 0.522 182 N N 0.017 118.680 118.700 -0.062 0.000 2.514 182 N HA 0.491 5.230 4.740 -0.003 0.000 0.277 182 N C 0.292 175.573 175.510 -0.382 0.000 1.126 182 N CA -0.185 52.711 53.050 -0.257 0.000 0.978 182 N CB 1.273 39.575 38.487 -0.307 0.000 1.106 182 N HN 0.399 nan 8.380 nan 0.000 0.461 183 R N 1.702 121.868 120.500 -0.557 0.000 2.294 183 R HA 0.414 4.752 4.340 -0.003 0.000 0.319 183 R C -1.415 174.462 176.300 -0.706 0.000 0.984 183 R CA -0.287 55.478 56.100 -0.559 0.000 0.861 183 R CB 0.168 30.060 30.300 -0.680 0.000 1.104 183 R HN 0.347 nan 8.270 nan 0.000 0.451 184 F N 4.662 124.350 119.950 -0.436 0.000 2.458 184 F HA 0.415 4.941 4.527 -0.002 0.000 0.336 184 F C -0.749 174.555 175.800 -0.827 0.000 1.114 184 F CA -0.466 57.223 58.000 -0.519 0.000 0.987 184 F CB 1.361 40.063 39.000 -0.496 0.000 1.130 184 F HN 0.412 nan 8.300 nan 0.000 0.458 185 Y N 3.115 123.262 120.300 -0.256 0.000 2.331 185 Y HA 0.521 5.069 4.550 -0.004 0.000 0.334 185 Y C -1.045 174.794 175.900 -0.101 0.000 0.960 185 Y CA -1.239 56.809 58.100 -0.086 0.000 1.130 185 Y CB 0.953 39.503 38.460 0.149 0.000 1.164 185 Y HN 0.306 nan 8.280 nan 0.000 0.458 186 F N 4.307 124.441 119.950 0.308 0.000 2.361 186 F HA 0.499 5.025 4.527 -0.002 0.000 0.364 186 F C -0.162 175.691 175.800 0.088 0.000 1.117 186 F CA -1.704 56.389 58.000 0.155 0.000 1.071 186 F CB 0.764 39.808 39.000 0.073 0.000 1.188 186 F HN 0.313 nan 8.300 nan 0.000 0.464 187 I N 3.952 124.623 120.570 0.167 0.000 2.347 187 I HA 0.688 4.856 4.170 -0.003 0.000 0.283 187 I C -0.180 175.777 176.117 -0.267 0.000 1.058 187 I CA -0.333 60.874 61.300 -0.156 0.000 1.202 187 I CB 0.543 38.288 38.000 -0.424 0.000 1.386 187 I HN 0.674 nan 8.210 nan 0.000 0.475 188 A N 7.892 130.723 122.820 0.018 0.000 2.589 188 A HA 0.772 5.090 4.320 -0.003 0.000 0.296 188 A C -2.872 174.910 177.584 0.331 0.000 1.062 188 A CA -1.180 51.004 52.037 0.245 0.000 0.686 188 A CB 1.481 20.566 19.000 0.142 0.000 1.282 188 A HN 0.362 nan 8.150 nan 0.000 0.404 189 P HA 0.077 nan 4.420 nan 0.000 0.267 189 P C -0.258 177.130 177.300 0.147 0.000 1.200 189 P CA 0.177 63.411 63.100 0.223 0.000 0.772 189 P CB 0.640 32.434 31.700 0.157 0.000 0.855 190 D N 2.011 122.481 120.400 0.117 0.000 2.265 190 D HA -0.146 4.492 4.640 -0.003 0.000 0.208 190 D C 1.767 178.100 176.300 0.054 0.000 0.977 190 D CA 1.593 55.641 54.000 0.080 0.000 0.871 190 D CB -0.225 40.618 40.800 0.071 0.000 0.925 190 D HN 0.466 nan 8.370 nan 0.000 0.485 191 A N 0.313 123.173 122.820 0.066 0.000 2.016 191 A HA 0.025 4.343 4.320 -0.003 0.000 0.217 191 A C 1.773 179.382 177.584 0.042 0.000 1.162 191 A CA 0.421 52.492 52.037 0.057 0.000 0.662 191 A CB -0.094 18.954 19.000 0.081 0.000 0.812 191 A HN 0.191 nan 8.150 nan 0.000 0.450 192 L N 0.226 121.483 121.223 0.058 0.000 3.108 192 L HA 0.421 4.759 4.340 -0.003 0.000 0.251 192 L C 0.537 177.399 176.870 -0.013 0.000 1.315 192 L CA -0.554 54.304 54.840 0.029 0.000 1.048 192 L CB 0.133 42.264 42.059 0.118 0.000 1.432 192 L HN 0.292 nan 8.230 nan 0.000 0.543 193 A N 0.525 123.316 122.820 -0.049 0.000 2.332 193 A HA 0.444 4.762 4.320 -0.003 0.000 0.258 193 A C 0.115 177.575 177.584 -0.206 0.000 1.087 193 A CA -0.487 51.497 52.037 -0.089 0.000 0.802 193 A CB 0.460 19.424 19.000 -0.061 0.000 1.042 193 A HN 0.354 nan 8.150 nan 0.000 0.489 194 M N 2.014 121.421 119.600 -0.322 0.000 2.284 194 M HA 0.214 4.692 4.480 -0.003 0.000 0.351 194 M C -2.206 173.782 176.300 -0.519 0.000 1.443 194 M CA -1.337 53.652 55.300 -0.519 0.000 1.031 194 M CB -0.330 31.713 32.600 -0.928 0.000 1.893 194 M HN 0.327 nan 8.290 nan 0.000 0.456 195 P HA -0.011 nan 4.420 nan 0.000 0.268 195 P C -0.191 176.731 177.300 -0.629 0.000 1.208 195 P CA -0.044 62.687 63.100 -0.616 0.000 0.777 195 P CB 0.524 31.682 31.700 -0.903 0.000 0.875 196 Q N 2.457 122.026 119.800 -0.385 0.000 2.096 196 Q HA -0.217 4.121 4.340 -0.003 0.000 0.204 196 Q C 1.718 177.563 176.000 -0.258 0.000 0.982 196 Q CA 1.951 57.594 55.803 -0.266 0.000 0.850 196 Q CB -1.179 27.491 28.738 -0.113 0.000 0.901 196 Q HN 0.632 nan 8.270 nan 0.000 0.422 197 Y N -1.800 118.380 120.300 -0.199 0.000 2.556 197 Y HA -0.074 4.474 4.550 -0.003 0.000 0.290 197 Y C 1.330 177.101 175.900 -0.214 0.000 1.149 197 Y CA 0.524 58.517 58.100 -0.178 0.000 1.329 197 Y CB -0.286 38.075 38.460 -0.165 0.000 0.975 197 Y HN 0.086 nan 8.280 nan 0.000 0.561 198 I N 0.274 120.469 120.570 -0.626 0.000 2.556 198 I HA -0.109 4.059 4.170 -0.003 0.000 0.251 198 I C 2.331 178.178 176.117 -0.451 0.000 1.105 198 I CA 0.635 61.617 61.300 -0.529 0.000 1.436 198 I CB -0.923 36.629 38.000 -0.747 0.000 1.139 198 I HN 0.342 nan 8.210 nan 0.000 0.438 199 L N 0.537 121.428 121.223 -0.553 0.000 2.012 199 L HA -0.238 4.100 4.340 -0.003 0.000 0.210 199 L C 2.244 178.999 176.870 -0.191 0.000 1.073 199 L CA 1.437 55.925 54.840 -0.586 0.000 0.748 199 L CB -0.881 40.769 42.059 -0.682 0.000 0.891 199 L HN 0.174 nan 8.230 nan 0.000 0.431 200 D N -0.053 120.280 120.400 -0.113 0.000 2.116 200 D HA -0.251 4.387 4.640 -0.003 0.000 0.193 200 D C 2.141 178.438 176.300 -0.005 0.000 0.998 200 D CA 1.359 55.353 54.000 -0.011 0.000 0.836 200 D CB -0.255 40.542 40.800 -0.005 0.000 0.951 200 D HN 0.195 nan 8.370 nan 0.000 0.449 201 M N 0.292 119.866 119.600 -0.043 0.000 2.149 201 M HA -0.142 4.336 4.480 -0.003 0.000 0.261 201 M C 1.887 178.175 176.300 -0.019 0.000 1.064 201 M CA 1.188 56.472 55.300 -0.027 0.000 1.102 201 M CB -0.392 32.186 32.600 -0.038 0.000 1.369 201 M HN 0.041 nan 8.290 nan 0.000 0.408 202 L N -0.094 121.099 121.223 -0.050 0.000 2.023 202 L HA -0.219 4.119 4.340 -0.003 0.000 0.205 202 L C 2.193 179.145 176.870 0.136 0.000 1.073 202 L CA 1.249 56.102 54.840 0.021 0.000 0.745 202 L CB -1.056 40.976 42.059 -0.044 0.000 0.900 202 L HN 0.211 nan 8.230 nan 0.000 0.435 203 D N 0.007 120.521 120.400 0.191 0.000 2.133 203 D HA -0.243 4.395 4.640 -0.003 0.000 0.195 203 D C 2.023 178.379 176.300 0.094 0.000 0.997 203 D CA 1.284 55.391 54.000 0.179 0.000 0.840 203 D CB -0.075 40.832 40.800 0.178 0.000 0.947 203 D HN 0.234 nan 8.370 nan 0.000 0.452 204 E N 0.832 121.072 120.200 0.067 0.000 2.097 204 E HA -0.160 4.188 4.350 -0.003 0.000 0.196 204 E C 1.185 177.809 176.600 0.040 0.000 1.000 204 E CA 1.265 57.690 56.400 0.042 0.000 0.804 204 E CB 0.057 29.773 29.700 0.027 0.000 0.740 204 E HN 0.220 nan 8.360 nan 0.000 0.454 205 K N -1.290 119.140 120.400 0.051 0.000 2.410 205 K HA 0.236 4.554 4.320 -0.003 0.000 0.200 205 K C 0.592 177.227 176.600 0.059 0.000 1.023 205 K CA 0.416 56.733 56.287 0.050 0.000 1.149 205 K CB 0.634 33.166 32.500 0.054 0.000 0.859 205 K HN 0.216 nan 8.250 nan 0.000 0.514 206 G N 2.418 111.256 108.800 0.063 0.000 2.305 206 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.287 206 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.287 206 G C 0.057 174.999 174.900 0.071 0.000 1.036 206 G CA 0.042 45.174 45.100 0.054 0.000 0.887 206 G HN 0.315 nan 8.290 nan 0.000 0.505 207 I N 0.594 121.239 120.570 0.125 0.000 2.472 207 I HA 0.483 4.651 4.170 -0.003 0.000 0.290 207 I C 0.996 177.226 176.117 0.188 0.000 1.016 207 I CA -0.311 61.093 61.300 0.173 0.000 1.348 207 I CB 1.538 39.686 38.000 0.247 0.000 1.417 207 I HN 0.295 nan 8.210 nan 0.000 0.521 208 A N 8.439 131.324 122.820 0.108 0.000 2.309 208 A HA 0.498 4.816 4.320 -0.003 0.000 0.290 208 A C -0.759 176.855 177.584 0.049 0.000 1.206 208 A CA -0.396 51.636 52.037 -0.010 0.000 0.850 208 A CB 0.183 19.116 19.000 -0.112 0.000 1.118 208 A HN 0.811 nan 8.150 nan 0.000 0.523 209 W N 1.412 122.631 121.300 -0.135 0.000 3.107 209 W HA 0.737 5.396 4.660 -0.003 0.000 0.331 209 W C -0.952 175.422 176.519 -0.242 0.000 1.204 209 W CA -0.552 56.643 57.345 -0.250 0.000 1.184 209 W CB 1.067 30.428 29.460 -0.166 0.000 1.421 209 W HN 1.052 nan 8.180 nan 0.000 0.544 210 S N 1.451 117.094 115.700 -0.096 0.000 2.537 210 S HA 0.643 5.111 4.470 -0.003 0.000 0.271 210 S C -1.175 173.269 174.600 -0.260 0.000 1.148 210 S CA -1.016 57.040 58.200 -0.241 0.000 0.868 210 S CB 1.763 64.772 63.200 -0.318 0.000 1.115 210 S HN 0.536 nan 8.310 nan 0.000 0.461 211 L N 3.173 124.282 121.223 -0.189 0.000 2.375 211 L HA 0.578 4.916 4.340 -0.003 0.000 0.271 211 L C -0.139 176.469 176.870 -0.436 0.000 1.107 211 L CA -0.471 54.303 54.840 -0.111 0.000 0.806 211 L CB 0.422 42.544 42.059 0.105 0.000 1.146 211 L HN 0.712 nan 8.230 nan 0.000 0.447 212 H N 0.732 119.896 119.070 0.157 0.000 2.930 212 H HA 0.224 4.778 4.556 -0.003 0.000 0.371 212 H C -0.168 175.221 175.328 0.102 0.000 1.169 212 H CA -0.676 55.441 56.048 0.114 0.000 1.157 212 H CB 2.191 32.014 29.762 0.100 0.000 1.789 212 H HN 0.476 nan 8.280 nan 0.000 0.547 213 S N 0.898 116.752 115.700 0.256 0.000 2.575 213 S HA 0.061 4.529 4.470 -0.003 0.000 0.215 213 S C 0.693 175.500 174.600 0.346 0.000 0.966 213 S CA 0.204 58.571 58.200 0.278 0.000 0.911 213 S CB 0.183 63.516 63.200 0.222 0.000 0.780 213 S HN 0.687 nan 8.310 nan 0.000 0.514 214 S N -0.675 115.154 115.700 0.216 0.000 2.596 214 S HA 0.567 5.035 4.470 -0.003 0.000 0.270 214 S C 0.433 175.063 174.600 0.050 0.000 1.155 214 S CA -0.841 57.480 58.200 0.202 0.000 0.827 214 S CB 0.442 63.744 63.200 0.171 0.000 1.130 214 S HN 0.041 nan 8.310 nan 0.000 0.467 215 I N 0.942 121.546 120.570 0.056 0.000 2.333 215 I HA -0.055 4.113 4.170 -0.003 0.000 0.246 215 I C 2.262 178.346 176.117 -0.054 0.000 1.106 215 I CA 0.981 62.267 61.300 -0.023 0.000 1.411 215 I CB -0.510 37.502 38.000 0.020 0.000 1.082 215 I HN 0.686 nan 8.210 nan 0.000 0.420 216 E N 1.130 121.324 120.200 -0.009 0.000 2.108 216 E HA -0.320 4.028 4.350 -0.003 0.000 0.203 216 E C 1.888 178.437 176.600 -0.085 0.000 1.022 216 E CA 1.585 57.967 56.400 -0.032 0.000 0.823 216 E CB -0.402 29.312 29.700 0.023 0.000 0.744 216 E HN 0.444 nan 8.360 nan 0.000 0.456 217 E N 0.011 120.163 120.200 -0.079 0.000 2.147 217 E HA -0.203 4.145 4.350 -0.003 0.000 0.199 217 E C 1.543 177.991 176.600 -0.253 0.000 1.005 217 E CA 1.870 58.191 56.400 -0.132 0.000 0.810 217 E CB 0.152 29.787 29.700 -0.108 0.000 0.736 217 E HN 0.320 nan 8.360 nan 0.000 0.460 218 V N -2.542 117.179 119.914 -0.321 0.000 3.477 218 V HA 0.143 4.261 4.120 -0.003 0.000 0.297 218 V C 1.713 177.581 176.094 -0.376 0.000 1.433 218 V CA 0.402 62.416 62.300 -0.476 0.000 1.052 218 V CB 0.322 31.696 31.823 -0.748 0.000 0.895 218 V HN 0.109 nan 8.190 nan 0.000 0.438 219 M N 2.648 122.095 119.600 -0.255 0.000 2.260 219 M HA 0.026 4.504 4.480 -0.003 0.000 0.261 219 M C 1.939 178.106 176.300 -0.221 0.000 1.066 219 M CA 2.323 57.494 55.300 -0.216 0.000 1.082 219 M CB -0.668 31.815 32.600 -0.194 0.000 1.388 219 M HN 0.485 nan 8.290 nan 0.000 0.419 220 A N -0.782 121.903 122.820 -0.225 0.000 1.968 220 A HA -0.069 4.249 4.320 -0.003 0.000 0.217 220 A C 1.762 179.223 177.584 -0.204 0.000 1.169 220 A CA 1.612 53.532 52.037 -0.195 0.000 0.638 220 A CB -0.471 18.431 19.000 -0.163 0.000 0.812 220 A HN 0.665 nan 8.150 nan 0.000 0.446 221 E N -0.413 119.634 120.200 -0.254 0.000 2.538 221 E HA 0.191 4.540 4.350 -0.003 0.000 0.207 221 E C -0.046 176.364 176.600 -0.316 0.000 1.002 221 E CA -0.012 56.208 56.400 -0.300 0.000 0.952 221 E CB 0.850 30.416 29.700 -0.223 0.000 1.031 221 E HN 0.473 nan 8.360 nan 0.000 0.476 222 V N -1.049 118.707 119.914 -0.264 0.000 2.607 222 V HA 0.205 4.323 4.120 -0.003 0.000 0.289 222 V C 0.416 176.456 176.094 -0.089 0.000 1.053 222 V CA -0.347 61.860 62.300 -0.156 0.000 0.996 222 V CB 1.669 33.389 31.823 -0.172 0.000 0.995 222 V HN -0.062 nan 8.190 nan 0.000 0.476 223 D N 2.587 122.972 120.400 -0.026 0.000 2.277 223 D HA 0.242 4.880 4.640 -0.003 0.000 0.209 223 D C 0.269 176.558 176.300 -0.019 0.000 0.970 223 D CA 1.063 55.039 54.000 -0.040 0.000 0.874 223 D CB 0.772 41.556 40.800 -0.028 0.000 0.982 223 D HN 0.419 nan 8.370 nan 0.000 0.504 224 I N 1.856 122.438 120.570 0.020 0.000 2.478 224 I HA 0.174 4.342 4.170 -0.003 0.000 0.287 224 I C -0.908 175.272 176.117 0.105 0.000 1.042 224 I CA -0.797 60.541 61.300 0.063 0.000 1.067 224 I CB 2.452 40.498 38.000 0.076 0.000 1.233 224 I HN -0.166 nan 8.210 nan 0.000 0.431 225 L N 8.491 129.787 121.223 0.121 0.000 2.283 225 L HA 0.372 4.710 4.340 -0.003 0.000 0.281 225 L C -1.266 175.717 176.870 0.189 0.000 1.033 225 L CA -0.358 54.557 54.840 0.125 0.000 0.848 225 L CB 0.557 42.663 42.059 0.078 0.000 1.226 225 L HN 0.388 nan 8.230 nan 0.000 0.429 226 Y N 6.186 126.533 120.300 0.078 0.000 2.535 226 Y HA 0.456 5.004 4.550 -0.003 0.000 0.349 226 Y C -0.164 175.742 175.900 0.010 0.000 0.992 226 Y CA -0.613 57.526 58.100 0.065 0.000 1.248 226 Y CB 0.477 38.990 38.460 0.089 0.000 1.124 226 Y HN 0.489 nan 8.280 nan 0.000 0.520 227 M N 4.454 123.914 119.600 -0.233 0.000 2.274 227 M HA 0.315 4.793 4.480 -0.003 0.000 0.344 227 M C 0.230 176.105 176.300 -0.707 0.000 1.161 227 M CA -0.128 55.011 55.300 -0.268 0.000 1.126 227 M CB 0.984 33.533 32.600 -0.084 0.000 1.522 227 M HN 0.657 nan 8.290 nan 0.000 0.461 228 T N -0.052 114.253 114.554 -0.415 0.000 2.906 228 T HA 0.682 5.031 4.350 -0.003 0.000 0.295 228 T C -0.546 174.097 174.700 -0.095 0.000 1.075 228 T CA -1.135 60.721 62.100 -0.406 0.000 1.005 228 T CB 2.607 71.416 68.868 -0.098 0.000 1.136 228 T HN 0.756 nan 8.240 nan 0.000 0.498 229 R N 1.240 121.757 120.500 0.028 0.000 2.404 229 R HA 0.602 4.940 4.340 -0.003 0.000 0.291 229 R C -0.724 175.636 176.300 0.101 0.000 1.025 229 R CA -0.684 55.495 56.100 0.131 0.000 0.991 229 R CB 1.017 31.419 30.300 0.171 0.000 1.053 229 R HN 0.599 nan 8.270 nan 0.000 0.479 230 V N 5.008 124.981 119.914 0.097 0.000 2.529 230 V HA -0.028 4.091 4.120 -0.003 0.000 0.292 230 V C 0.423 176.562 176.094 0.076 0.000 1.028 230 V CA 0.191 62.551 62.300 0.100 0.000 1.074 230 V CB 1.266 33.138 31.823 0.082 0.000 0.958 230 V HN 0.754 nan 8.190 nan 0.000 0.481 231 Q N 5.356 125.210 119.800 0.091 0.000 3.223 231 Q HA 0.013 4.352 4.340 -0.003 0.000 0.299 231 Q C 1.521 177.494 176.000 -0.045 0.000 1.385 231 Q CA -0.136 55.687 55.803 0.034 0.000 0.942 231 Q CB -0.313 28.461 28.738 0.059 0.000 1.748 231 Q HN 0.920 nan 8.270 nan 0.000 0.523 232 K N 0.709 121.091 120.400 -0.031 0.000 2.077 232 K HA -0.263 4.056 4.320 -0.003 0.000 0.213 232 K C 1.349 177.901 176.600 -0.080 0.000 1.051 232 K CA 1.842 58.087 56.287 -0.070 0.000 0.929 232 K CB -0.189 32.253 32.500 -0.096 0.000 0.715 232 K HN 0.273 nan 8.250 nan 0.000 0.451 233 E N 1.622 121.783 120.200 -0.065 0.000 2.401 233 E HA -0.194 4.154 4.350 -0.003 0.000 0.199 233 E C 1.408 177.957 176.600 -0.085 0.000 1.023 233 E CA 1.056 57.425 56.400 -0.051 0.000 0.859 233 E CB -0.064 29.619 29.700 -0.029 0.000 0.780 233 E HN 0.538 nan 8.360 nan 0.000 0.523 234 R N 0.049 120.438 120.500 -0.185 0.000 2.335 234 R HA 0.342 4.680 4.340 -0.003 0.000 0.210 234 R C 0.811 176.766 176.300 -0.573 0.000 0.892 234 R CA -0.280 55.610 56.100 -0.350 0.000 1.048 234 R CB 0.501 30.549 30.300 -0.420 0.000 1.067 234 R HN 0.087 nan 8.270 nan 0.000 0.524 235 L N 1.829 122.825 121.223 -0.379 0.000 2.467 235 L HA 0.020 4.359 4.340 -0.003 0.000 0.270 235 L C 0.219 177.103 176.870 0.022 0.000 1.205 235 L CA 0.005 54.743 54.840 -0.170 0.000 0.828 235 L CB 0.298 42.441 42.059 0.140 0.000 1.101 235 L HN 0.008 nan 8.230 nan 0.000 0.479 236 D N 2.061 122.471 120.400 0.017 0.000 2.253 236 D HA 0.213 4.852 4.640 -0.003 0.000 0.249 236 D C -1.851 174.223 176.300 -0.377 0.000 1.049 236 D CA -1.735 52.213 54.000 -0.087 0.000 0.929 236 D CB 1.705 42.489 40.800 -0.027 0.000 1.176 236 D HN 0.129 nan 8.370 nan 0.000 0.437 237 P HA -0.129 nan 4.420 nan 0.000 0.218 237 P C 0.711 177.601 177.300 -0.684 0.000 1.146 237 P CA 1.164 63.393 63.100 -1.451 0.000 0.813 237 P CB 0.028 31.249 31.700 -0.798 0.000 0.778 238 S N -1.523 113.992 115.700 -0.309 0.000 2.720 238 S HA 0.017 4.485 4.470 -0.003 0.000 0.222 238 S C 0.997 175.576 174.600 -0.035 0.000 0.958 238 S CA 0.455 58.580 58.200 -0.125 0.000 0.943 238 S CB -0.886 62.273 63.200 -0.069 0.000 0.779 238 S HN 0.243 nan 8.310 nan 0.000 0.526 239 E N -0.910 119.283 120.200 -0.011 0.000 2.715 239 E HA 0.170 4.518 4.350 -0.003 0.000 0.224 239 E C -0.094 176.654 176.600 0.247 0.000 0.962 239 E CA -0.266 56.208 56.400 0.124 0.000 1.145 239 E CB 0.098 29.903 29.700 0.176 0.000 1.083 239 E HN 0.391 nan 8.360 nan 0.000 0.506 240 Y N 0.873 121.193 120.300 0.033 0.000 2.651 240 Y HA -0.049 4.499 4.550 -0.003 0.000 0.296 240 Y C 2.217 178.130 175.900 0.022 0.000 1.150 240 Y CA 0.613 58.726 58.100 0.022 0.000 1.348 240 Y CB -0.654 37.813 38.460 0.012 0.000 0.983 240 Y HN 0.157 nan 8.280 nan 0.000 0.555 241 A N -0.024 122.904 122.820 0.180 0.000 2.067 241 A HA -0.133 4.185 4.320 -0.003 0.000 0.219 241 A C 1.838 179.468 177.584 0.077 0.000 1.158 241 A CA 1.219 53.318 52.037 0.102 0.000 0.661 241 A CB -0.360 18.687 19.000 0.077 0.000 0.801 241 A HN 0.380 nan 8.150 nan 0.000 0.452 242 N N -0.126 118.635 118.700 0.101 0.000 2.270 242 N HA 0.010 4.748 4.740 -0.003 0.000 0.198 242 N C 1.338 176.887 175.510 0.065 0.000 1.117 242 N CA 0.605 53.705 53.050 0.083 0.000 0.845 242 N CB 0.591 39.147 38.487 0.116 0.000 0.980 242 N HN 0.286 nan 8.380 nan 0.000 0.486 243 V N 0.905 120.843 119.914 0.040 0.000 2.392 243 V HA -0.138 3.980 4.120 -0.003 0.000 0.249 243 V C 1.070 177.159 176.094 -0.009 0.000 1.059 243 V CA 1.513 63.806 62.300 -0.012 0.000 1.051 243 V CB -0.150 31.613 31.823 -0.099 0.000 0.658 243 V HN 0.160 nan 8.190 nan 0.000 0.455 244 K N 0.898 121.293 120.400 -0.010 0.000 2.297 244 K HA 0.472 4.790 4.320 -0.003 0.000 0.286 244 K C 0.087 176.678 176.600 -0.014 0.000 1.053 244 K CA 0.093 56.371 56.287 -0.015 0.000 0.940 244 K CB 1.014 33.501 32.500 -0.022 0.000 1.019 244 K HN 0.447 nan 8.250 nan 0.000 0.475 245 A N 4.108 126.926 122.820 -0.003 0.000 2.566 245 A HA -0.049 4.269 4.320 -0.003 0.000 0.245 245 A C 0.743 178.276 177.584 -0.086 0.000 1.056 245 A CA 0.364 52.403 52.037 0.003 0.000 0.757 245 A CB 0.224 19.249 19.000 0.041 0.000 0.979 245 A HN 0.990 nan 8.150 nan 0.000 0.508 246 Q N 0.756 120.427 119.800 -0.214 0.000 2.250 246 Q HA 0.069 4.407 4.340 -0.003 0.000 0.200 246 Q C -0.861 174.719 176.000 -0.700 0.000 0.941 246 Q CA 0.820 56.291 55.803 -0.553 0.000 0.872 246 Q CB 0.211 28.378 28.738 -0.950 0.000 0.965 246 Q HN 0.806 nan 8.270 nan 0.000 0.480 247 F N 0.422 120.403 119.950 0.053 0.000 2.402 247 F HA 0.362 4.887 4.527 -0.003 0.000 0.355 247 F C -0.445 175.381 175.800 0.045 0.000 1.123 247 F CA -0.989 57.043 58.000 0.052 0.000 1.021 247 F CB 1.259 40.297 39.000 0.064 0.000 1.160 247 F HN -0.365 nan 8.300 nan 0.000 0.451 248 V N 5.115 125.122 119.914 0.156 0.000 2.350 248 V HA 0.304 4.422 4.120 -0.003 0.000 0.285 248 V C -0.510 175.646 176.094 0.105 0.000 1.014 248 V CA -0.740 61.623 62.300 0.105 0.000 0.831 248 V CB 1.642 33.497 31.823 0.054 0.000 1.000 248 V HN 0.567 nan 8.190 nan 0.000 0.433 249 L N 7.266 128.550 121.223 0.100 0.000 2.313 249 L HA 0.516 4.854 4.340 -0.003 0.000 0.282 249 L C 0.264 177.176 176.870 0.070 0.000 1.092 249 L CA 0.597 55.488 54.840 0.086 0.000 0.831 249 L CB 0.299 42.411 42.059 0.088 0.000 1.159 249 L HN 0.584 nan 8.230 nan 0.000 0.442 250 R N 3.432 123.969 120.500 0.063 0.000 2.787 250 R HA 0.612 4.950 4.340 -0.003 0.000 0.271 250 R C 1.032 177.363 176.300 0.052 0.000 0.993 250 R CA -0.230 55.903 56.100 0.055 0.000 0.993 250 R CB 1.382 31.710 30.300 0.046 0.000 1.155 250 R HN 0.781 nan 8.270 nan 0.000 0.486 251 A N 0.804 123.655 122.820 0.051 0.000 1.986 251 A HA -0.195 4.123 4.320 -0.003 0.000 0.220 251 A C 1.751 179.357 177.584 0.037 0.000 1.171 251 A CA 2.235 54.299 52.037 0.044 0.000 0.640 251 A CB -0.629 18.400 19.000 0.049 0.000 0.811 251 A HN 0.758 nan 8.150 nan 0.000 0.451 252 S N -0.731 114.993 115.700 0.039 0.000 2.660 252 S HA -0.009 4.460 4.470 -0.003 0.000 0.223 252 S C 0.441 175.104 174.600 0.105 0.000 0.963 252 S CA 0.811 59.035 58.200 0.039 0.000 0.932 252 S CB -0.168 63.034 63.200 0.004 0.000 0.775 252 S HN 0.522 nan 8.310 nan 0.000 0.531 253 D N 1.163 121.626 120.400 0.105 0.000 2.379 253 D HA 0.231 4.869 4.640 -0.003 0.000 0.208 253 D C 1.066 177.397 176.300 0.052 0.000 1.065 253 D CA 0.165 54.245 54.000 0.132 0.000 0.848 253 D CB 0.117 40.957 40.800 0.067 0.000 0.949 253 D HN 0.424 nan 8.370 nan 0.000 0.509 254 L N 1.659 122.885 121.223 0.005 0.000 2.645 254 L HA 0.058 4.396 4.340 -0.003 0.000 0.234 254 L C 2.131 178.912 176.870 -0.147 0.000 1.165 254 L CA 0.003 54.735 54.840 -0.179 0.000 0.944 254 L CB -0.374 41.507 42.059 -0.297 0.000 1.149 254 L HN 0.133 nan 8.230 nan 0.000 0.446 255 H N -0.990 118.019 119.070 -0.101 0.000 2.333 255 H HA -0.040 4.514 4.556 -0.003 0.000 0.302 255 H C 1.100 176.394 175.328 -0.056 0.000 1.075 255 H CA 1.213 57.223 56.048 -0.063 0.000 1.348 255 H CB -0.310 29.429 29.762 -0.038 0.000 1.393 255 H HN 0.239 nan 8.280 nan 0.000 0.509 256 N N 1.134 119.407 118.700 -0.713 0.000 2.521 256 N HA 0.152 4.890 4.740 -0.003 0.000 0.188 256 N C 0.201 175.565 175.510 -0.244 0.000 1.146 256 N CA 0.550 53.346 53.050 -0.424 0.000 0.893 256 N CB 0.086 38.278 38.487 -0.491 0.000 0.975 256 N HN 0.501 nan 8.380 nan 0.000 0.451 257 A N 0.737 123.424 122.820 -0.222 0.000 2.477 257 A HA 0.101 4.419 4.320 -0.003 0.000 0.246 257 A C 0.383 177.977 177.584 0.016 0.000 1.078 257 A CA -0.109 51.855 52.037 -0.121 0.000 0.770 257 A CB 0.266 19.115 19.000 -0.253 0.000 1.011 257 A HN 0.181 nan 8.150 nan 0.000 0.494 258 K N 1.566 121.972 120.400 0.011 0.000 2.319 258 K HA 0.282 4.600 4.320 -0.003 0.000 0.265 258 K C 1.386 178.017 176.600 0.051 0.000 1.000 258 K CA 0.316 56.602 56.287 -0.002 0.000 0.943 258 K CB 0.700 33.160 32.500 -0.067 0.000 0.950 258 K HN 0.754 nan 8.250 nan 0.000 0.485 259 A N 2.619 125.430 122.820 -0.015 0.000 1.978 259 A HA -0.244 4.074 4.320 -0.003 0.000 0.220 259 A C 1.710 179.181 177.584 -0.189 0.000 1.170 259 A CA 2.229 54.218 52.037 -0.080 0.000 0.636 259 A CB -0.807 18.150 19.000 -0.071 0.000 0.810 259 A HN 0.957 nan 8.150 nan 0.000 0.448 260 N N -1.579 117.029 118.700 -0.152 0.000 2.416 260 N HA 0.020 4.759 4.740 -0.003 0.000 0.177 260 N C 0.937 176.325 175.510 -0.203 0.000 1.036 260 N CA 0.350 53.286 53.050 -0.191 0.000 0.901 260 N CB -0.285 38.112 38.487 -0.150 0.000 0.976 260 N HN 0.342 nan 8.380 nan 0.000 0.444 261 M N 1.487 121.016 119.600 -0.119 0.000 2.240 261 M HA 0.021 4.499 4.480 -0.003 0.000 0.346 261 M C -0.864 175.413 176.300 -0.039 0.000 1.236 261 M CA 0.890 56.177 55.300 -0.022 0.000 0.986 261 M CB 0.265 32.940 32.600 0.125 0.000 1.786 261 M HN 0.156 nan 8.290 nan 0.000 0.457 262 K N 4.145 124.534 120.400 -0.018 0.000 2.422 262 K HA 0.532 4.850 4.320 -0.003 0.000 0.251 262 K C -1.462 175.207 176.600 0.114 0.000 0.933 262 K CA -0.713 55.573 56.287 -0.001 0.000 0.798 262 K CB 2.195 34.598 32.500 -0.161 0.000 1.238 262 K HN 0.530 nan 8.250 nan 0.000 0.428 263 V N 4.251 124.275 119.914 0.183 0.000 2.407 263 V HA 0.424 4.542 4.120 -0.003 0.000 0.278 263 V C 0.171 176.434 176.094 0.282 0.000 1.037 263 V CA -0.696 61.739 62.300 0.224 0.000 0.900 263 V CB 0.870 32.858 31.823 0.276 0.000 0.983 263 V HN 0.483 nan 8.190 nan 0.000 0.459 264 L N 4.456 125.821 121.223 0.238 0.000 2.319 264 L HA 0.733 5.071 4.340 -0.003 0.000 0.267 264 L C -0.645 176.227 176.870 0.004 0.000 1.011 264 L CA -0.779 54.189 54.840 0.213 0.000 0.818 264 L CB 2.084 44.298 42.059 0.257 0.000 1.316 264 L HN 0.603 nan 8.230 nan 0.000 0.432 265 H N 2.503 121.483 119.070 -0.151 0.000 3.154 265 H HA 0.173 4.728 4.556 -0.003 0.000 0.330 265 H C -2.461 172.734 175.328 -0.222 0.000 1.033 265 H CA -1.157 54.687 56.048 -0.340 0.000 1.393 265 H CB 3.041 32.597 29.762 -0.343 0.000 1.951 265 H HN 0.255 nan 8.280 nan 0.000 0.466 266 P HA -0.060 nan 4.420 nan 0.000 0.222 266 P C 0.072 177.493 177.300 0.203 0.000 1.147 266 P CA 0.497 63.660 63.100 0.105 0.000 0.790 266 P CB 1.093 32.854 31.700 0.102 0.000 0.780 267 L N -2.439 119.027 121.223 0.406 0.000 0.585 267 L HA -0.108 4.230 4.340 -0.003 0.000 0.356 267 L C -2.165 174.780 176.870 0.126 0.000 0.973 267 L CA -0.681 54.213 54.840 0.090 0.000 1.223 267 L CB -1.849 40.204 42.059 -0.011 0.000 0.012 267 L HN 0.077 nan 8.230 nan 0.000 0.091 268 P HA 0.272 nan 4.420 nan 0.000 0.276 268 P C -1.383 175.808 177.300 -0.182 0.000 1.252 268 P CA -0.461 62.601 63.100 -0.062 0.000 0.802 268 P CB 0.837 32.531 31.700 -0.009 0.000 1.035 269 R N 0.203 120.485 120.500 -0.364 0.000 2.604 269 R HA 0.584 4.922 4.340 -0.003 0.000 0.287 269 R C -0.045 176.159 176.300 -0.160 0.000 0.970 269 R CA -0.947 54.899 56.100 -0.423 0.000 0.946 269 R CB 0.858 30.756 30.300 -0.670 0.000 1.127 269 R HN 0.132 nan 8.270 nan 0.000 0.473 270 V N 0.434 120.304 119.914 -0.073 0.000 3.505 270 V HA -0.009 4.109 4.120 -0.003 0.000 0.200 270 V C 0.862 176.932 176.094 -0.040 0.000 1.192 270 V CA 0.952 63.230 62.300 -0.037 0.000 1.397 270 V CB 0.102 31.922 31.823 -0.006 0.000 1.403 270 V HN 1.067 nan 8.190 nan 0.000 0.489 271 D N -0.267 120.125 120.400 -0.014 0.000 2.469 271 D HA -0.045 4.593 4.640 -0.003 0.000 0.215 271 D C 1.374 177.679 176.300 0.009 0.000 1.154 271 D CA 0.281 54.276 54.000 -0.009 0.000 0.832 271 D CB -0.123 40.676 40.800 -0.002 0.000 1.008 271 D HN 0.628 nan 8.370 nan 0.000 0.506 272 E N 1.232 121.449 120.200 0.029 0.000 2.333 272 E HA -0.094 4.254 4.350 -0.003 0.000 0.198 272 E C 0.630 177.261 176.600 0.052 0.000 1.007 272 E CA 0.465 56.908 56.400 0.072 0.000 0.845 272 E CB 0.164 29.943 29.700 0.132 0.000 0.766 272 E HN 0.407 nan 8.360 nan 0.000 0.507 273 I N 1.633 122.193 120.570 -0.016 0.000 2.493 273 I HA 0.322 4.490 4.170 -0.003 0.000 0.279 273 I C -0.032 176.069 176.117 -0.027 0.000 1.045 273 I CA -0.962 60.317 61.300 -0.035 0.000 1.106 273 I CB 1.616 39.512 38.000 -0.174 0.000 1.216 273 I HN -0.033 nan 8.210 nan 0.000 0.459 274 A N 3.686 126.520 122.820 0.023 0.000 2.536 274 A HA 0.150 4.468 4.320 -0.003 0.000 0.234 274 A C 1.491 179.110 177.584 0.058 0.000 1.076 274 A CA 0.576 52.633 52.037 0.034 0.000 0.769 274 A CB 0.118 19.144 19.000 0.044 0.000 1.020 274 A HN 0.847 nan 8.150 nan 0.000 0.508 275 T N -1.534 113.057 114.554 0.062 0.000 3.055 275 T HA -0.063 4.285 4.350 -0.003 0.000 0.265 275 T C 0.820 175.585 174.700 0.107 0.000 1.111 275 T CA 1.164 63.322 62.100 0.097 0.000 1.118 275 T CB -0.424 68.491 68.868 0.080 0.000 0.909 275 T HN 0.785 nan 8.240 nan 0.000 0.501 276 D N 1.408 121.858 120.400 0.083 0.000 2.348 276 D HA -0.031 4.607 4.640 -0.003 0.000 0.216 276 D C 1.731 178.089 176.300 0.097 0.000 0.970 276 D CA 0.129 54.176 54.000 0.078 0.000 0.889 276 D CB -0.653 40.181 40.800 0.057 0.000 0.912 276 D HN 0.392 nan 8.370 nan 0.000 0.524 277 V N 0.817 120.806 119.914 0.125 0.000 2.591 277 V HA -0.161 3.957 4.120 -0.003 0.000 0.249 277 V C 1.610 177.815 176.094 0.184 0.000 1.053 277 V CA 1.526 63.919 62.300 0.155 0.000 1.068 277 V CB -0.488 31.450 31.823 0.192 0.000 0.689 277 V HN 0.030 nan 8.190 nan 0.000 0.462 278 D N 1.067 121.603 120.400 0.226 0.000 2.170 278 D HA -0.219 4.419 4.640 -0.003 0.000 0.193 278 D C 2.140 178.520 176.300 0.133 0.000 1.004 278 D CA 1.581 55.718 54.000 0.228 0.000 0.860 278 D CB -0.234 40.737 40.800 0.284 0.000 0.931 278 D HN 0.510 nan 8.370 nan 0.000 0.448 279 K N 1.065 121.532 120.400 0.113 0.000 2.426 279 K HA -0.014 4.304 4.320 -0.003 0.000 0.193 279 K C 0.543 177.196 176.600 0.088 0.000 1.028 279 K CA 0.231 56.569 56.287 0.086 0.000 1.047 279 K CB -0.480 32.062 32.500 0.070 0.000 0.821 279 K HN 0.252 nan 8.250 nan 0.000 0.513 280 T N 0.214 114.833 114.554 0.107 0.000 2.813 280 T HA 0.165 4.513 4.350 -0.003 0.000 0.297 280 T C -1.338 173.454 174.700 0.154 0.000 1.036 280 T CA -1.234 60.948 62.100 0.137 0.000 1.044 280 T CB 1.094 70.059 68.868 0.161 0.000 0.993 280 T HN -0.051 nan 8.240 nan 0.000 0.535 281 P HA -0.002 nan 4.420 nan 0.000 0.229 281 P C 0.767 178.107 177.300 0.066 0.000 1.160 281 P CA 1.001 64.164 63.100 0.106 0.000 0.777 281 P CB -0.071 31.644 31.700 0.025 0.000 0.814 282 H N 0.734 119.841 119.070 0.062 0.000 2.470 282 H HA 0.248 4.802 4.556 -0.004 0.000 0.289 282 H C 1.102 176.478 175.328 0.079 0.000 1.033 282 H CA 0.503 56.581 56.048 0.049 0.000 1.331 282 H CB -0.799 28.984 29.762 0.034 0.000 1.414 282 H HN 0.120 nan 8.280 nan 0.000 0.545 283 A N 0.384 123.295 122.820 0.151 0.000 2.524 283 A HA -0.003 4.315 4.320 -0.003 0.000 0.250 283 A C 0.123 177.650 177.584 -0.094 0.000 1.078 283 A CA 0.108 52.069 52.037 -0.126 0.000 0.761 283 A CB -0.244 18.612 19.000 -0.240 0.000 1.012 283 A HN 0.775 nan 8.150 nan 0.000 0.500 284 W N 3.906 124.893 121.300 -0.522 0.000 1.460 284 W HA 0.095 4.755 4.660 -0.002 0.000 0.226 284 W C -0.165 176.196 176.519 -0.264 0.000 0.808 284 W CA -0.058 57.107 57.345 -0.300 0.000 1.278 284 W CB 0.185 29.580 29.460 -0.108 0.000 0.927 284 W HN 1.052 nan 8.180 nan 0.000 0.442 285 Y N -1.828 118.410 120.300 -0.103 0.000 2.439 285 Y HA 0.010 4.558 4.550 -0.003 0.000 0.292 285 Y C 1.676 177.401 175.900 -0.292 0.000 1.130 285 Y CA 0.793 58.761 58.100 -0.220 0.000 1.254 285 Y CB -1.418 36.833 38.460 -0.350 0.000 1.000 285 Y HN -0.224 nan 8.280 nan 0.000 0.554 286 F N 0.626 120.536 119.950 -0.068 0.000 2.270 286 F HA -0.021 4.504 4.527 -0.003 0.000 0.295 286 F C 2.196 177.880 175.800 -0.194 0.000 1.087 286 F CA 0.558 58.511 58.000 -0.079 0.000 1.365 286 F CB -0.869 38.069 39.000 -0.102 0.000 1.056 286 F HN -0.008 nan 8.300 nan 0.000 0.506 287 Q N 0.285 119.912 119.800 -0.290 0.000 2.084 287 Q HA -0.235 4.103 4.340 -0.003 0.000 0.202 287 Q C 2.269 178.192 176.000 -0.127 0.000 0.978 287 Q CA 1.822 57.347 55.803 -0.462 0.000 0.844 287 Q CB -0.559 27.282 28.738 -1.493 0.000 0.898 287 Q HN 0.509 nan 8.270 nan 0.000 0.426 288 Q N -0.058 119.720 119.800 -0.036 0.000 2.045 288 Q HA -0.245 4.093 4.340 -0.003 0.000 0.206 288 Q C 1.951 178.023 176.000 0.120 0.000 0.991 288 Q CA 1.755 57.660 55.803 0.170 0.000 0.851 288 Q CB -0.294 28.576 28.738 0.221 0.000 0.911 288 Q HN 0.408 nan 8.270 nan 0.000 0.418 289 A N 0.557 123.432 122.820 0.092 0.000 1.908 289 A HA -0.161 4.157 4.320 -0.003 0.000 0.218 289 A C 2.318 179.906 177.584 0.006 0.000 1.181 289 A CA 1.821 53.903 52.037 0.075 0.000 0.627 289 A CB -1.483 17.594 19.000 0.129 0.000 0.818 289 A HN 0.650 nan 8.150 nan 0.000 0.445 290 G N -0.442 108.352 108.800 -0.010 0.000 2.432 290 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.219 290 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.219 290 G C 1.321 176.096 174.900 -0.209 0.000 1.135 290 G CA 1.001 46.040 45.100 -0.102 0.000 0.767 290 G HN 0.740 nan 8.290 nan 0.000 0.550 291 N N 0.484 119.177 118.700 -0.011 0.000 2.520 291 N HA -0.035 4.703 4.740 -0.003 0.000 0.185 291 N C 2.262 177.682 175.510 -0.150 0.000 1.068 291 N CA 0.299 53.390 53.050 0.068 0.000 0.911 291 N CB -0.060 38.664 38.487 0.396 0.000 0.961 291 N HN 0.343 nan 8.380 nan 0.000 0.446 292 G N 1.323 110.031 108.800 -0.153 0.000 2.448 292 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.219 292 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.219 292 G C 1.397 176.111 174.900 -0.309 0.000 1.127 292 G CA 0.292 45.281 45.100 -0.184 0.000 0.766 292 G HN 0.150 nan 8.290 nan 0.000 0.552 293 I N 0.623 120.927 120.570 -0.444 0.000 2.113 293 I HA -0.073 4.095 4.170 -0.003 0.000 0.238 293 I C 2.564 178.415 176.117 -0.443 0.000 1.070 293 I CA 1.037 62.031 61.300 -0.510 0.000 1.332 293 I CB -1.305 36.243 38.000 -0.752 0.000 1.044 293 I HN 0.103 nan 8.210 nan 0.000 0.402 294 F N 1.427 121.236 119.950 -0.234 0.000 2.102 294 F HA -0.120 4.405 4.527 -0.003 0.000 0.298 294 F C 2.708 178.288 175.800 -0.367 0.000 1.105 294 F CA 1.088 58.890 58.000 -0.330 0.000 1.239 294 F CB -1.669 37.009 39.000 -0.537 0.000 0.991 294 F HN 0.035 nan 8.300 nan 0.000 0.474 295 A N 0.350 123.012 122.820 -0.264 0.000 1.877 295 A HA -0.191 4.127 4.320 -0.003 0.000 0.216 295 A C 2.342 179.831 177.584 -0.160 0.000 1.186 295 A CA 1.719 53.635 52.037 -0.202 0.000 0.620 295 A CB -0.729 18.180 19.000 -0.151 0.000 0.822 295 A HN 0.336 nan 8.150 nan 0.000 0.443 296 R N -0.910 119.438 120.500 -0.254 0.000 2.148 296 R HA -0.062 4.276 4.340 -0.003 0.000 0.223 296 R C 2.432 178.643 176.300 -0.149 0.000 1.088 296 R CA 1.264 57.156 56.100 -0.345 0.000 0.985 296 R CB -0.224 29.629 30.300 -0.744 0.000 0.880 296 R HN 0.674 nan 8.270 nan 0.000 0.451 297 Q N 0.080 119.821 119.800 -0.099 0.000 2.079 297 Q HA -0.097 4.241 4.340 -0.003 0.000 0.200 297 Q C 2.222 178.234 176.000 0.020 0.000 0.974 297 Q CA 1.485 57.282 55.803 -0.010 0.000 0.840 297 Q CB -0.081 28.670 28.738 0.021 0.000 0.898 297 Q HN 0.350 nan 8.270 nan 0.000 0.430 298 A N 0.921 123.743 122.820 0.003 0.000 1.851 298 A HA -0.228 4.090 4.320 -0.003 0.000 0.216 298 A C 2.032 179.647 177.584 0.051 0.000 1.195 298 A CA 1.492 53.545 52.037 0.026 0.000 0.622 298 A CB -0.906 18.099 19.000 0.009 0.000 0.831 298 A HN 0.374 nan 8.150 nan 0.000 0.444 299 L N -0.239 121.013 121.223 0.047 0.000 2.012 299 L HA -0.149 4.189 4.340 -0.003 0.000 0.210 299 L C 2.396 179.334 176.870 0.113 0.000 1.073 299 L CA 1.765 56.658 54.840 0.088 0.000 0.748 299 L CB -0.514 41.608 42.059 0.105 0.000 0.891 299 L HN 0.439 nan 8.230 nan 0.000 0.431 300 L N -0.925 120.373 121.223 0.125 0.000 2.042 300 L HA -0.234 4.104 4.340 -0.003 0.000 0.210 300 L C 2.664 179.598 176.870 0.106 0.000 1.076 300 L CA 1.305 56.227 54.840 0.136 0.000 0.749 300 L CB -0.932 41.215 42.059 0.147 0.000 0.893 300 L HN 0.403 nan 8.230 nan 0.000 0.432 301 A N 0.119 122.993 122.820 0.091 0.000 1.883 301 A HA -0.194 4.124 4.320 -0.003 0.000 0.217 301 A C 2.231 179.880 177.584 0.108 0.000 1.186 301 A CA 1.598 53.688 52.037 0.088 0.000 0.624 301 A CB -0.761 18.282 19.000 0.071 0.000 0.822 301 A HN 0.366 nan 8.150 nan 0.000 0.444 302 L N -0.731 120.554 121.223 0.105 0.000 2.093 302 L HA -0.136 4.203 4.340 -0.003 0.000 0.208 302 L C 2.463 179.427 176.870 0.156 0.000 1.085 302 L CA 0.921 55.833 54.840 0.120 0.000 0.755 302 L CB -0.392 41.727 42.059 0.101 0.000 0.904 302 L HN 0.252 nan 8.230 nan 0.000 0.435 303 V N -0.358 119.628 119.914 0.119 0.000 2.488 303 V HA -0.174 3.944 4.120 -0.003 0.000 0.246 303 V C 2.010 178.126 176.094 0.037 0.000 1.046 303 V CA 1.313 63.654 62.300 0.069 0.000 1.053 303 V CB -0.051 31.798 31.823 0.043 0.000 0.679 303 V HN 0.351 nan 8.190 nan 0.000 0.458 304 L N -0.588 120.694 121.223 0.098 0.000 2.554 304 L HA 0.231 4.569 4.340 -0.003 0.000 0.225 304 L C 0.874 177.903 176.870 0.266 0.000 1.104 304 L CA 0.281 55.183 54.840 0.104 0.000 0.866 304 L CB 0.067 42.172 42.059 0.077 0.000 1.047 304 L HN 0.315 nan 8.230 nan 0.000 0.468 305 N N 0.419 119.297 118.700 0.297 0.000 2.372 305 N HA 0.119 4.857 4.740 -0.003 0.000 0.285 305 N C 0.678 176.273 175.510 0.142 0.000 1.008 305 N CA -0.227 52.962 53.050 0.231 0.000 0.880 305 N CB 2.082 40.639 38.487 0.117 0.000 1.239 305 N HN 0.013 nan 8.380 nan 0.000 0.484 306 R N 2.574 122.947 120.500 -0.211 0.000 2.073 306 R HA -0.065 4.273 4.340 -0.003 0.000 0.234 306 R C -0.318 175.788 176.300 -0.323 0.000 1.134 306 R CA 1.310 56.956 56.100 -0.757 0.000 0.952 306 R CB 0.064 29.886 30.300 -0.797 0.000 0.850 306 R HN 0.607 nan 8.270 nan 0.000 0.433 307 D N 0.574 120.879 120.400 -0.160 0.000 2.312 307 D HA 0.128 4.766 4.640 -0.003 0.000 0.248 307 D C -0.121 176.161 176.300 -0.031 0.000 1.086 307 D CA -0.458 53.492 54.000 -0.085 0.000 0.948 307 D CB 1.059 41.825 40.800 -0.057 0.000 1.162 307 D HN -0.046 nan 8.370 nan 0.000 0.446 308 L N 0.316 121.531 121.223 -0.015 0.000 2.476 308 L HA -0.013 4.325 4.340 -0.003 0.000 0.264 308 L C 0.483 177.362 176.870 0.014 0.000 1.224 308 L CA -0.212 54.633 54.840 0.010 0.000 0.821 308 L CB 0.184 42.251 42.059 0.013 0.000 1.101 308 L HN 0.221 nan 8.230 nan 0.000 0.488 309 V N 1.473 121.403 119.914 0.026 0.000 2.450 309 V HA 0.016 4.134 4.120 -0.003 0.000 0.264 309 V C 0.499 176.605 176.094 0.020 0.000 0.996 309 V CA 0.019 62.335 62.300 0.027 0.000 1.138 309 V CB -1.672 30.171 31.823 0.034 0.000 1.051 309 V HN 0.445 nan 8.190 nan 0.000 0.470 310 L N 0.000 121.232 121.223 0.016 0.000 2.949 310 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 310 L CA 0.000 54.847 54.840 0.012 0.000 0.813 310 L CB 0.000 42.064 42.059 0.008 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502