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 1i5o_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMAHPQEG 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 0.000 177.572 177.584 -0.019 0.000 1.274 1 A CA 0.000 51.982 52.037 -0.092 0.000 0.836 1 A CB 0.000 18.864 19.000 -0.227 0.000 0.831 2 N N 0.605 119.297 118.700 -0.012 0.000 2.052 2 N HA 0.076 4.815 4.740 -0.002 0.000 0.283 2 N C -1.609 173.970 175.510 0.114 0.000 1.272 2 N CA 0.678 53.764 53.050 0.059 0.000 0.810 2 N CB 0.289 38.816 38.487 0.067 0.000 1.042 2 N HN 0.208 nan 8.380 nan 0.000 0.483 3 P HA -0.214 nan 4.420 nan 0.000 0.215 3 P C 0.962 178.310 177.300 0.081 0.000 1.163 3 P CA 1.498 64.641 63.100 0.071 0.000 0.894 3 P CB 0.079 31.810 31.700 0.051 0.000 0.791 4 L N -3.242 118.033 121.223 0.086 0.000 2.610 4 L HA 0.018 4.356 4.340 -0.002 0.000 0.232 4 L C 0.992 177.910 176.870 0.080 0.000 1.149 4 L CA -0.410 54.473 54.840 0.072 0.000 0.872 4 L CB -0.886 41.214 42.059 0.069 0.000 0.992 4 L HN 0.005 nan 8.230 nan 0.000 0.447 5 Y N 1.856 122.160 120.300 0.006 0.000 2.569 5 Y HA -0.068 4.481 4.550 -0.002 0.000 0.332 5 Y C 1.136 177.026 175.900 -0.017 0.000 1.120 5 Y CA 0.193 58.293 58.100 0.001 0.000 1.416 5 Y CB 0.241 38.701 38.460 0.001 0.000 1.210 5 Y HN 0.147 nan 8.280 nan 0.000 0.528 6 Q N 2.036 121.378 119.800 -0.763 0.000 2.374 6 Q HA -0.261 4.078 4.340 -0.002 0.000 0.218 6 Q C -0.580 175.193 176.000 -0.379 0.000 0.691 6 Q CA 1.148 56.547 55.803 -0.674 0.000 1.340 6 Q CB -0.860 27.387 28.738 -0.818 0.000 1.498 6 Q HN 0.837 nan 8.270 nan 0.000 0.739 7 K N 0.191 120.451 120.400 -0.233 0.000 2.107 7 K HA 0.292 4.611 4.320 -0.002 0.000 0.251 7 K C -0.036 176.499 176.600 -0.109 0.000 1.012 7 K CA -0.530 55.658 56.287 -0.165 0.000 0.920 7 K CB 0.448 32.917 32.500 -0.050 0.000 1.033 7 K HN 0.061 nan 8.250 nan 0.000 0.478 8 H N 2.015 121.072 119.070 -0.021 0.000 2.597 8 H HA 0.180 4.735 4.556 -0.002 0.000 0.303 8 H C -0.334 175.002 175.328 0.014 0.000 1.057 8 H CA -0.555 55.489 56.048 -0.007 0.000 1.261 8 H CB 0.424 30.179 29.762 -0.011 0.000 1.397 8 H HN 0.251 nan 8.280 nan 0.000 0.461 9 I N 6.000 126.662 120.570 0.154 0.000 2.308 9 I HA 0.052 4.221 4.170 -0.002 0.000 0.293 9 I C 1.273 177.448 176.117 0.097 0.000 1.078 9 I CA 0.281 61.649 61.300 0.115 0.000 1.292 9 I CB -0.294 37.776 38.000 0.118 0.000 1.423 9 I HN 0.584 nan 8.210 nan 0.000 0.493 10 I N 2.642 123.259 120.570 0.078 0.000 3.518 10 I HA 0.088 4.257 4.170 -0.002 0.000 0.260 10 I C 0.968 177.122 176.117 0.061 0.000 1.148 10 I CA 0.437 61.768 61.300 0.051 0.000 1.440 10 I CB 0.370 38.383 38.000 0.020 0.000 1.485 10 I HN 0.517 nan 8.210 nan 0.000 0.456 11 S N -0.086 115.649 115.700 0.059 0.000 2.566 11 S HA 0.438 4.907 4.470 -0.002 0.000 0.298 11 S C 0.236 174.876 174.600 0.066 0.000 1.083 11 S CA -0.558 57.679 58.200 0.062 0.000 0.978 11 S CB 2.026 65.255 63.200 0.049 0.000 1.073 11 S HN 0.207 nan 8.310 nan 0.000 0.491 12 I N 3.551 124.162 120.570 0.070 0.000 3.059 12 I HA 0.072 4.241 4.170 -0.002 0.000 0.270 12 I C 1.772 177.926 176.117 0.062 0.000 1.238 12 I CA 0.723 62.064 61.300 0.069 0.000 1.478 12 I CB -0.106 37.937 38.000 0.070 0.000 1.097 12 I HN 0.651 nan 8.210 nan 0.000 0.455 13 N N 0.752 119.486 118.700 0.058 0.000 2.309 13 N HA -0.151 4.588 4.740 -0.002 0.000 0.182 13 N C 1.014 176.550 175.510 0.043 0.000 1.018 13 N CA 1.164 54.245 53.050 0.050 0.000 0.876 13 N CB -0.099 38.417 38.487 0.048 0.000 0.972 13 N HN 0.400 nan 8.380 nan 0.000 0.434 14 D N 0.815 121.242 120.400 0.044 0.000 2.183 14 D HA 0.009 4.648 4.640 -0.002 0.000 0.203 14 D C 0.716 177.041 176.300 0.041 0.000 0.969 14 D CA 0.383 54.407 54.000 0.040 0.000 0.842 14 D CB 0.073 40.900 40.800 0.046 0.000 0.957 14 D HN 0.211 nan 8.370 nan 0.000 0.484 15 L N 2.118 123.371 121.223 0.049 0.000 2.385 15 L HA 0.131 4.470 4.340 -0.002 0.000 0.281 15 L C 0.991 177.886 176.870 0.042 0.000 1.106 15 L CA -0.393 54.478 54.840 0.051 0.000 0.856 15 L CB 0.466 42.565 42.059 0.066 0.000 1.186 15 L HN -0.046 nan 8.230 nan 0.000 0.453 16 S N 3.663 119.378 115.700 0.026 0.000 2.589 16 S HA 0.079 4.548 4.470 -0.002 0.000 0.265 16 S C 1.248 175.836 174.600 -0.019 0.000 1.342 16 S CA -0.373 57.826 58.200 -0.002 0.000 1.005 16 S CB 1.196 64.391 63.200 -0.008 0.000 0.909 16 S HN 0.764 nan 8.310 nan 0.000 0.555 17 R N 0.726 121.168 120.500 -0.097 0.000 2.117 17 R HA -0.165 4.173 4.340 -0.002 0.000 0.243 17 R C 1.126 177.346 176.300 -0.133 0.000 1.143 17 R CA 2.284 58.241 56.100 -0.240 0.000 0.968 17 R CB -0.565 29.468 30.300 -0.444 0.000 0.863 17 R HN 0.784 nan 8.270 nan 0.000 0.444 18 D N 0.421 120.775 120.400 -0.075 0.000 2.097 18 D HA -0.141 4.498 4.640 -0.002 0.000 0.197 18 D C 1.465 177.782 176.300 0.027 0.000 0.984 18 D CA 1.152 55.141 54.000 -0.019 0.000 0.826 18 D CB -0.424 40.367 40.800 -0.015 0.000 0.973 18 D HN 0.266 nan 8.370 nan 0.000 0.460 19 D N 0.633 121.051 120.400 0.031 0.000 2.116 19 D HA -0.135 4.504 4.640 -0.002 0.000 0.193 19 D C 2.389 178.738 176.300 0.082 0.000 0.998 19 D CA 0.575 54.608 54.000 0.054 0.000 0.836 19 D CB -0.183 40.648 40.800 0.051 0.000 0.951 19 D HN 0.247 nan 8.370 nan 0.000 0.449 20 L N 0.534 121.820 121.223 0.106 0.000 2.012 20 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 20 L C 2.151 179.127 176.870 0.176 0.000 1.073 20 L CA 1.175 56.110 54.840 0.159 0.000 0.748 20 L CB -0.752 41.451 42.059 0.239 0.000 0.891 20 L HN 0.037 nan 8.230 nan 0.000 0.431 21 N N 0.147 118.954 118.700 0.179 0.000 2.104 21 N HA -0.233 4.505 4.740 -0.002 0.000 0.190 21 N C 1.837 177.424 175.510 0.129 0.000 1.024 21 N CA 1.120 54.275 53.050 0.173 0.000 0.853 21 N CB -0.126 38.441 38.487 0.134 0.000 1.008 21 N HN 0.171 nan 8.380 nan 0.000 0.424 22 L N 0.953 122.234 121.223 0.097 0.000 2.017 22 L HA -0.136 4.202 4.340 -0.002 0.000 0.208 22 L C 1.881 178.800 176.870 0.083 0.000 1.073 22 L CA 1.476 56.364 54.840 0.080 0.000 0.745 22 L CB -0.596 41.502 42.059 0.066 0.000 0.894 22 L HN -0.041 nan 8.230 nan 0.000 0.432 23 V N 0.078 120.043 119.914 0.086 0.000 2.255 23 V HA -0.331 3.787 4.120 -0.002 0.000 0.247 23 V C 2.662 178.802 176.094 0.078 0.000 1.051 23 V CA 2.263 64.604 62.300 0.069 0.000 1.018 23 V CB -0.950 30.913 31.823 0.067 0.000 0.641 23 V HN 0.509 nan 8.190 nan 0.000 0.445 24 L N 0.230 121.533 121.223 0.132 0.000 2.127 24 L HA -0.204 4.135 4.340 -0.002 0.000 0.211 24 L C 2.690 179.688 176.870 0.215 0.000 1.089 24 L CA 1.580 56.548 54.840 0.213 0.000 0.757 24 L CB -0.782 41.427 42.059 0.250 0.000 0.899 24 L HN 0.396 nan 8.230 nan 0.000 0.434 25 A N -0.562 122.345 122.820 0.145 0.000 1.897 25 A HA -0.131 4.188 4.320 -0.002 0.000 0.215 25 A C 2.366 180.008 177.584 0.096 0.000 1.181 25 A CA 1.900 54.010 52.037 0.121 0.000 0.620 25 A CB -0.739 18.315 19.000 0.090 0.000 0.821 25 A HN 0.352 nan 8.150 nan 0.000 0.443 26 T N 0.681 115.278 114.554 0.071 0.000 2.674 26 T HA -0.072 4.277 4.350 -0.002 0.000 0.265 26 T C 2.276 176.993 174.700 0.029 0.000 1.039 26 T CA 1.797 63.925 62.100 0.047 0.000 1.150 26 T CB -0.644 68.248 68.868 0.040 0.000 0.864 26 T HN 0.597 nan 8.240 nan 0.000 0.427 27 A N 1.763 124.575 122.820 -0.014 0.000 1.903 27 A HA -0.063 4.256 4.320 -0.002 0.000 0.219 27 A C 2.668 180.210 177.584 -0.069 0.000 1.191 27 A CA 2.301 54.256 52.037 -0.138 0.000 0.638 27 A CB -1.292 17.419 19.000 -0.482 0.000 0.823 27 A HN 0.557 nan 8.150 nan 0.000 0.451 28 A N -0.623 122.288 122.820 0.151 0.000 1.972 28 A HA -0.173 4.146 4.320 -0.002 0.000 0.219 28 A C 2.112 179.735 177.584 0.065 0.000 1.169 28 A CA 1.875 54.067 52.037 0.259 0.000 0.635 28 A CB -0.385 18.790 19.000 0.290 0.000 0.810 28 A HN 0.615 nan 8.150 nan 0.000 0.446 29 K N -0.487 119.937 120.400 0.040 0.000 2.007 29 K HA 0.048 4.366 4.320 -0.002 0.000 0.206 29 K C 1.747 178.332 176.600 -0.025 0.000 1.047 29 K CA 1.288 57.580 56.287 0.009 0.000 0.937 29 K CB -0.392 32.121 32.500 0.023 0.000 0.718 29 K HN 0.413 nan 8.250 nan 0.000 0.438 30 L N 1.452 122.669 121.223 -0.011 0.000 2.265 30 L HA -0.159 4.180 4.340 -0.002 0.000 0.215 30 L C 2.486 179.283 176.870 -0.122 0.000 1.117 30 L CA 1.077 55.924 54.840 0.011 0.000 0.782 30 L CB -0.265 41.854 42.059 0.100 0.000 0.914 30 L HN 0.156 nan 8.230 nan 0.000 0.441 31 K N 0.162 120.338 120.400 -0.373 0.000 2.155 31 K HA -0.105 4.214 4.320 -0.002 0.000 0.203 31 K C 2.131 178.494 176.600 -0.394 0.000 1.052 31 K CA 1.017 56.757 56.287 -0.911 0.000 0.948 31 K CB 0.023 32.012 32.500 -0.851 0.000 0.728 31 K HN 0.260 nan 8.250 nan 0.000 0.448 32 A N 0.917 123.625 122.820 -0.188 0.000 1.832 32 A HA -0.071 4.248 4.320 -0.002 0.000 0.214 32 A C 0.661 178.208 177.584 -0.062 0.000 1.204 32 A CA 1.371 53.351 52.037 -0.094 0.000 0.606 32 A CB -0.272 18.699 19.000 -0.048 0.000 0.849 32 A HN 0.396 nan 8.150 nan 0.000 0.445 33 N N 0.007 118.683 118.700 -0.040 0.000 2.576 33 N HA 0.361 5.100 4.740 -0.002 0.000 0.269 33 N C -3.116 172.394 175.510 -0.000 0.000 1.058 33 N CA -1.714 51.327 53.050 -0.015 0.000 0.860 33 N CB 2.088 40.572 38.487 -0.005 0.000 1.249 33 N HN 0.113 nan 8.380 nan 0.000 0.525 34 P HA 0.058 nan 4.420 nan 0.000 0.271 34 P C -1.179 176.146 177.300 0.041 0.000 1.220 34 P CA -0.012 63.118 63.100 0.049 0.000 0.768 34 P CB 0.864 32.612 31.700 0.080 0.000 0.848 35 Q N 4.302 124.129 119.800 0.044 0.000 2.462 35 Q HA 0.221 4.559 4.340 -0.002 0.000 0.247 35 Q C -1.800 174.222 176.000 0.036 0.000 1.044 35 Q CA -1.702 54.120 55.803 0.032 0.000 0.803 35 Q CB 1.262 30.016 28.738 0.026 0.000 1.190 35 Q HN 0.386 nan 8.270 nan 0.000 0.507 36 P HA -0.145 nan 4.420 nan 0.000 0.225 36 P C -0.087 177.226 177.300 0.022 0.000 1.148 36 P CA 1.183 64.304 63.100 0.034 0.000 0.779 36 P CB 0.357 32.076 31.700 0.031 0.000 0.780 37 E N -1.689 118.515 120.200 0.006 0.000 2.887 37 E HA 0.129 4.477 4.350 -0.002 0.000 0.206 37 E C 0.918 177.503 176.600 -0.026 0.000 0.983 37 E CA -0.254 56.135 56.400 -0.018 0.000 1.141 37 E CB -0.126 29.552 29.700 -0.037 0.000 1.061 37 E HN 0.056 nan 8.360 nan 0.000 0.468 38 L N 0.290 121.512 121.223 -0.001 0.000 2.093 38 L HA -0.060 4.279 4.340 -0.002 0.000 0.208 38 L C 1.364 178.237 176.870 0.005 0.000 1.085 38 L CA 1.795 56.638 54.840 0.006 0.000 0.755 38 L CB 0.151 42.224 42.059 0.023 0.000 0.904 38 L HN 0.220 nan 8.230 nan 0.000 0.435 39 L N -0.211 121.017 121.223 0.008 0.000 2.791 39 L HA 0.143 4.482 4.340 -0.002 0.000 0.239 39 L C 0.639 177.505 176.870 -0.007 0.000 1.203 39 L CA -0.256 54.593 54.840 0.016 0.000 1.002 39 L CB -0.440 41.637 42.059 0.030 0.000 1.295 39 L HN 0.093 nan 8.230 nan 0.000 0.504 40 K N 1.038 121.398 120.400 -0.067 0.000 2.511 40 K HA -0.101 4.218 4.320 -0.002 0.000 0.280 40 K C 0.196 176.698 176.600 -0.163 0.000 1.008 40 K CA 0.796 56.979 56.287 -0.172 0.000 1.050 40 K CB 0.040 32.351 32.500 -0.314 0.000 0.889 40 K HN 0.399 nan 8.250 nan 0.000 0.484 41 H N -0.064 119.026 119.070 0.033 0.000 3.863 41 H HA -0.144 4.410 4.556 -0.002 0.000 0.160 41 H C -0.286 175.060 175.328 0.031 0.000 0.870 41 H CA 0.807 56.873 56.048 0.030 0.000 1.247 41 H CB -0.575 29.205 29.762 0.029 0.000 0.921 41 H HN 0.502 nan 8.280 nan 0.000 0.421 42 K N 1.653 122.127 120.400 0.125 0.000 2.154 42 K HA 0.546 4.864 4.320 -0.002 0.000 0.264 42 K C 0.101 176.741 176.600 0.067 0.000 1.008 42 K CA -0.384 55.955 56.287 0.087 0.000 0.937 42 K CB 2.009 34.548 32.500 0.064 0.000 1.002 42 K HN -0.017 nan 8.250 nan 0.000 0.469 43 V N 3.809 123.757 119.914 0.057 0.000 2.531 43 V HA 0.406 4.525 4.120 -0.002 0.000 0.301 43 V C -0.351 175.763 176.094 0.034 0.000 1.034 43 V CA -0.761 61.564 62.300 0.041 0.000 0.865 43 V CB 1.577 33.429 31.823 0.049 0.000 0.995 43 V HN 0.559 nan 8.190 nan 0.000 0.424 44 I N 3.994 124.569 120.570 0.009 0.000 2.493 44 I HA 0.702 4.871 4.170 -0.002 0.000 0.298 44 I C 0.366 176.474 176.117 -0.015 0.000 0.998 44 I CA -0.583 60.716 61.300 -0.001 0.000 1.137 44 I CB 2.015 40.008 38.000 -0.012 0.000 1.310 44 I HN 0.645 nan 8.210 nan 0.000 0.445 45 A N 3.844 126.650 122.820 -0.023 0.000 2.260 45 A HA 0.402 4.721 4.320 -0.002 0.000 0.312 45 A C 0.030 177.532 177.584 -0.137 0.000 1.321 45 A CA -0.267 51.739 52.037 -0.052 0.000 0.928 45 A CB 0.654 19.650 19.000 -0.006 0.000 1.158 45 A HN 0.602 nan 8.150 nan 0.000 0.542 46 S N 2.498 118.107 115.700 -0.152 0.000 3.729 46 S HA 0.216 4.685 4.470 -0.002 0.000 0.235 46 S C -0.199 174.218 174.600 -0.304 0.000 1.367 46 S CA -0.461 57.664 58.200 -0.125 0.000 0.907 46 S CB -1.100 62.094 63.200 -0.011 0.000 1.471 46 S HN 0.682 nan 8.310 nan 0.000 0.476 47 C N 5.647 124.621 119.300 -0.544 0.000 2.262 47 C HA 0.354 4.813 4.460 -0.002 0.000 0.413 47 C C 0.167 174.623 174.990 -0.889 0.000 1.019 47 C CA -0.833 57.529 59.018 -1.094 0.000 1.320 47 C CB -2.418 24.858 27.740 -0.774 0.000 1.657 47 C HN 0.764 nan 8.230 nan 0.000 0.510 48 F N 2.314 121.849 119.950 -0.692 0.000 2.652 48 F HA 0.240 4.765 4.527 -0.002 0.000 0.352 48 F C 1.180 176.849 175.800 -0.218 0.000 1.259 48 F CA -0.614 57.196 58.000 -0.317 0.000 1.249 48 F CB -0.502 38.381 39.000 -0.194 0.000 1.628 48 F HN 0.512 nan 8.300 nan 0.000 0.654 49 F N 0.231 120.180 119.950 -0.002 0.000 2.126 49 F HA -0.173 4.352 4.527 -0.002 0.000 0.299 49 F C 1.547 177.319 175.800 -0.046 0.000 1.096 49 F CA 1.169 59.185 58.000 0.027 0.000 1.255 49 F CB -0.064 38.836 39.000 -0.167 0.000 0.997 49 F HN 0.227 nan 8.300 nan 0.000 0.479 50 E N 0.695 120.959 120.200 0.105 0.000 2.145 50 E HA 0.512 4.861 4.350 -0.002 0.000 0.270 50 E C -0.635 176.056 176.600 0.152 0.000 0.906 50 E CA -0.781 55.661 56.400 0.070 0.000 0.761 50 E CB 1.208 30.924 29.700 0.026 0.000 1.116 50 E HN 0.094 nan 8.360 nan 0.000 0.408 51 A N 3.193 126.090 122.820 0.130 0.000 2.425 51 A HA 0.342 4.661 4.320 -0.002 0.000 0.242 51 A C -0.169 177.498 177.584 0.138 0.000 1.077 51 A CA -0.090 52.032 52.037 0.141 0.000 0.781 51 A CB 0.565 19.600 19.000 0.058 0.000 1.020 51 A HN 0.547 nan 8.150 nan 0.000 0.494 52 S N 0.747 116.509 115.700 0.104 0.000 2.777 52 S HA 0.137 4.606 4.470 -0.002 0.000 0.140 52 S C 0.863 175.424 174.600 -0.065 0.000 1.233 52 S CA -0.017 58.234 58.200 0.084 0.000 1.157 52 S CB 0.410 63.749 63.200 0.233 0.000 1.600 52 S HN 0.818 nan 8.310 nan 0.000 0.432 53 T N 2.095 116.603 114.554 -0.076 0.000 2.620 53 T HA -0.256 4.093 4.350 -0.002 0.000 0.267 53 T C 2.014 176.665 174.700 -0.083 0.000 1.044 53 T CA 1.916 63.948 62.100 -0.112 0.000 1.161 53 T CB -0.206 68.625 68.868 -0.062 0.000 0.862 53 T HN 0.482 nan 8.240 nan 0.000 0.438 54 R N 0.384 120.876 120.500 -0.014 0.000 2.112 54 R HA -0.159 4.180 4.340 -0.002 0.000 0.242 54 R C 2.618 178.937 176.300 0.031 0.000 1.137 54 R CA 2.270 58.383 56.100 0.022 0.000 0.944 54 R CB -0.773 29.567 30.300 0.067 0.000 0.857 54 R HN 0.345 nan 8.270 nan 0.000 0.435 55 T N -0.152 114.446 114.554 0.073 0.000 2.821 55 T HA -0.090 4.259 4.350 -0.002 0.000 0.267 55 T C 1.702 176.420 174.700 0.029 0.000 1.046 55 T CA 1.293 63.491 62.100 0.164 0.000 1.139 55 T CB -0.200 68.888 68.868 0.367 0.000 0.871 55 T HN 0.301 nan 8.240 nan 0.000 0.454 56 R N 0.642 120.911 120.500 -0.387 0.000 2.070 56 R HA 0.026 4.365 4.340 -0.002 0.000 0.233 56 R C 2.346 178.490 176.300 -0.260 0.000 1.137 56 R CA 1.192 56.808 56.100 -0.806 0.000 0.945 56 R CB -0.462 29.165 30.300 -1.121 0.000 0.845 56 R HN 0.335 nan 8.270 nan 0.000 0.430 57 L N 0.335 121.459 121.223 -0.165 0.000 2.187 57 L HA -0.187 4.151 4.340 -0.002 0.000 0.213 57 L C 2.650 179.513 176.870 -0.011 0.000 1.100 57 L CA 1.351 56.150 54.840 -0.068 0.000 0.765 57 L CB -0.370 41.656 42.059 -0.056 0.000 0.904 57 L HN 0.318 nan 8.230 nan 0.000 0.437 58 S N -0.391 115.316 115.700 0.012 0.000 2.345 58 S HA -0.138 4.331 4.470 -0.002 0.000 0.219 58 S C 1.962 176.587 174.600 0.042 0.000 1.031 58 S CA 0.878 59.084 58.200 0.009 0.000 0.984 58 S CB -0.304 62.898 63.200 0.003 0.000 0.874 58 S HN 0.327 nan 8.310 nan 0.000 0.451 59 F N 1.829 121.776 119.950 -0.006 0.000 2.126 59 F HA -0.055 4.471 4.527 -0.002 0.000 0.299 59 F C 2.573 178.370 175.800 -0.005 0.000 1.096 59 F CA 1.763 59.777 58.000 0.023 0.000 1.255 59 F CB -0.083 38.984 39.000 0.111 0.000 0.997 59 F HN 0.335 nan 8.300 nan 0.000 0.479 60 E N -1.045 119.281 120.200 0.209 0.000 2.204 60 E HA -0.148 4.200 4.350 -0.002 0.000 0.194 60 E C 2.026 178.706 176.600 0.134 0.000 0.989 60 E CA 1.434 57.901 56.400 0.111 0.000 0.824 60 E CB -0.118 29.622 29.700 0.066 0.000 0.756 60 E HN 0.348 nan 8.360 nan 0.000 0.477 61 T N 0.332 114.949 114.554 0.105 0.000 2.737 61 T HA -0.102 4.247 4.350 -0.002 0.000 0.265 61 T C 2.113 176.851 174.700 0.064 0.000 1.038 61 T CA 1.164 63.318 62.100 0.091 0.000 1.144 61 T CB -0.121 68.754 68.868 0.012 0.000 0.866 61 T HN 0.051 nan 8.240 nan 0.000 0.434 62 S N 1.478 117.183 115.700 0.009 0.000 2.365 62 S HA -0.119 4.350 4.470 -0.002 0.000 0.225 62 S C 2.114 176.729 174.600 0.025 0.000 1.039 62 S CA 1.381 59.565 58.200 -0.027 0.000 1.033 62 S CB -0.441 62.702 63.200 -0.094 0.000 0.887 62 S HN 0.396 nan 8.310 nan 0.000 0.447 63 M N 0.205 119.833 119.600 0.045 0.000 2.108 63 M HA -0.171 4.308 4.480 -0.002 0.000 0.261 63 M C 2.039 178.312 176.300 -0.045 0.000 1.066 63 M CA 1.675 56.966 55.300 -0.015 0.000 1.107 63 M CB -0.466 32.083 32.600 -0.086 0.000 1.356 63 M HN 0.403 nan 8.290 nan 0.000 0.406 64 H N -0.929 118.161 119.070 0.034 0.000 2.395 64 H HA 0.038 4.593 4.556 -0.002 0.000 0.299 64 H C 1.942 177.281 175.328 0.018 0.000 1.070 64 H CA 0.659 56.721 56.048 0.023 0.000 1.356 64 H CB 0.231 30.001 29.762 0.014 0.000 1.401 64 H HN 0.115 nan 8.280 nan 0.000 0.524 65 R N 0.543 121.121 120.500 0.129 0.000 2.293 65 R HA -0.023 4.316 4.340 -0.002 0.000 0.219 65 R C 0.835 177.178 176.300 0.071 0.000 1.091 65 R CA 0.676 56.825 56.100 0.082 0.000 1.004 65 R CB -0.125 30.206 30.300 0.052 0.000 0.865 65 R HN 0.401 nan 8.270 nan 0.000 0.469 66 L N -0.367 120.894 121.223 0.062 0.000 2.965 66 L HA 0.281 4.619 4.340 -0.002 0.000 0.254 66 L C 0.577 177.470 176.870 0.039 0.000 1.220 66 L CA -0.105 54.763 54.840 0.047 0.000 1.023 66 L CB 0.465 42.549 42.059 0.041 0.000 1.355 66 L HN 0.192 nan 8.230 nan 0.000 0.545 67 G N 1.231 110.066 108.800 0.058 0.000 2.323 67 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.292 67 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.292 67 G C 0.241 175.167 174.900 0.043 0.000 1.040 67 G CA 0.392 45.527 45.100 0.059 0.000 0.942 67 G HN 0.530 nan 8.290 nan 0.000 0.506 68 A N -0.533 122.299 122.820 0.020 0.000 2.306 68 A HA 0.883 5.201 4.320 -0.002 0.000 0.330 68 A C 0.588 178.129 177.584 -0.071 0.000 1.146 68 A CA 0.290 52.319 52.037 -0.014 0.000 0.827 68 A CB 1.339 20.324 19.000 -0.025 0.000 1.178 68 A HN 0.876 nan 8.150 nan 0.000 0.490 69 S N -0.389 115.296 115.700 -0.025 0.000 2.586 69 S HA 0.563 5.032 4.470 -0.002 0.000 0.274 69 S C -0.336 174.215 174.600 -0.081 0.000 1.281 69 S CA -0.354 57.834 58.200 -0.020 0.000 1.035 69 S CB 0.894 64.119 63.200 0.041 0.000 0.962 69 S HN 0.620 nan 8.310 nan 0.000 0.512 70 V N 3.593 123.457 119.914 -0.083 0.000 2.656 70 V HA 0.694 4.813 4.120 -0.002 0.000 0.307 70 V C -0.495 175.595 176.094 -0.006 0.000 1.051 70 V CA -0.794 61.463 62.300 -0.072 0.000 0.893 70 V CB 1.557 33.301 31.823 -0.132 0.000 0.999 70 V HN 0.722 nan 8.190 nan 0.000 0.426 71 V N 0.829 120.741 119.914 -0.004 0.000 2.789 71 V HA 1.143 5.261 4.120 -0.002 0.000 0.311 71 V C 0.025 176.117 176.094 -0.004 0.000 1.073 71 V CA 0.074 62.386 62.300 0.019 0.000 0.921 71 V CB 1.276 33.124 31.823 0.042 0.000 1.009 71 V HN 1.446 nan 8.190 nan 0.000 0.426 72 G N 2.317 111.121 108.800 0.007 0.000 2.317 72 G HA2 0.637 4.596 3.960 -0.002 0.000 0.293 72 G HA3 0.637 4.596 3.960 -0.002 0.000 0.293 72 G C -1.600 173.296 174.900 -0.006 0.000 1.287 72 G CA -0.117 44.919 45.100 -0.107 0.000 0.850 72 G HN 1.743 nan 8.290 nan 0.000 0.515 73 F N -0.774 119.145 119.950 -0.053 0.000 2.664 73 F HA 0.920 5.446 4.527 -0.002 0.000 0.329 73 F C 0.065 175.835 175.800 -0.050 0.000 1.090 73 F CA -0.953 57.006 58.000 -0.069 0.000 0.978 73 F CB 2.036 40.967 39.000 -0.115 0.000 1.378 73 F HN 0.915 nan 8.300 nan 0.000 0.495 74 S N -0.470 115.333 115.700 0.172 0.000 2.548 74 S HA 0.601 5.069 4.470 -0.002 0.000 0.276 74 S C -1.496 173.177 174.600 0.121 0.000 1.129 74 S CA -0.599 57.665 58.200 0.107 0.000 0.931 74 S CB 1.454 64.660 63.200 0.010 0.000 1.068 74 S HN 1.078 nan 8.310 nan 0.000 0.480 75 D N 1.004 121.474 120.400 0.116 0.000 9.995 75 D HA -0.136 4.503 4.640 -0.002 0.000 0.302 75 D C -0.033 176.313 176.300 0.078 0.000 2.824 75 D CA 0.637 54.685 54.000 0.080 0.000 2.571 75 D CB -0.197 40.630 40.800 0.046 0.000 1.084 75 D HN 0.589 nan 8.370 nan 0.000 0.817 76 S N 1.765 117.502 115.700 0.062 0.000 2.942 76 S HA 0.324 4.793 4.470 -0.002 0.000 0.244 76 S C 1.366 175.963 174.600 -0.005 0.000 1.011 76 S CA 0.236 58.455 58.200 0.032 0.000 1.102 76 S CB 0.253 63.497 63.200 0.074 0.000 0.812 76 S HN 0.531 nan 8.310 nan 0.000 0.486 77 A N 2.654 125.473 122.820 -0.003 0.000 1.871 77 A HA 0.002 4.321 4.320 -0.002 0.000 0.211 77 A C 1.912 179.479 177.584 -0.028 0.000 1.207 77 A CA 1.125 53.155 52.037 -0.012 0.000 0.620 77 A CB -0.708 18.291 19.000 -0.002 0.000 0.860 77 A HN 0.600 nan 8.150 nan 0.000 0.450 78 N N 0.347 119.030 118.700 -0.028 0.000 2.106 78 N HA -0.096 4.642 4.740 -0.002 0.000 0.188 78 N C 0.320 175.773 175.510 -0.096 0.000 1.029 78 N CA 1.765 54.791 53.050 -0.041 0.000 0.848 78 N CB -0.864 37.614 38.487 -0.015 0.000 1.007 78 N HN 0.208 nan 8.380 nan 0.000 0.423 79 T N 0.976 115.432 114.554 -0.163 0.000 2.669 79 T HA -0.036 4.312 4.350 -0.002 0.000 0.245 79 T C 0.941 175.524 174.700 -0.195 0.000 1.053 79 T CA 0.580 62.483 62.100 -0.329 0.000 1.387 79 T CB -0.583 67.990 68.868 -0.490 0.000 1.045 79 T HN 0.435 nan 8.240 nan 0.000 0.531 80 S N 2.399 118.005 115.700 -0.157 0.000 2.660 80 S HA 0.041 4.509 4.470 -0.002 0.000 0.228 80 S C 1.164 175.709 174.600 -0.093 0.000 0.966 80 S CA -0.062 58.081 58.200 -0.096 0.000 0.940 80 S CB -0.498 62.660 63.200 -0.069 0.000 0.773 80 S HN 0.716 nan 8.310 nan 0.000 0.535 81 L N 1.805 122.947 121.223 -0.135 0.000 2.855 81 L HA 0.349 4.688 4.340 -0.002 0.000 0.245 81 L C 0.918 177.767 176.870 -0.036 0.000 1.276 81 L CA -0.261 54.527 54.840 -0.087 0.000 1.118 81 L CB -0.804 41.186 42.059 -0.115 0.000 1.444 81 L HN 0.451 nan 8.230 nan 0.000 0.440 82 G N 0.073 108.850 108.800 -0.039 0.000 4.332 82 G HA2 0.402 4.361 3.960 -0.002 0.000 0.321 82 G HA3 0.402 4.361 3.960 -0.002 0.000 0.321 82 G C -0.073 174.812 174.900 -0.025 0.000 1.439 82 G CA -0.409 44.679 45.100 -0.021 0.000 0.900 82 G HN 0.035 nan 8.290 nan 0.000 0.515 83 K N 0.270 120.655 120.400 -0.026 0.000 2.836 83 K HA 0.471 4.790 4.320 -0.002 0.000 0.300 83 K C 1.736 178.323 176.600 -0.022 0.000 1.004 83 K CA -0.633 55.639 56.287 -0.024 0.000 1.140 83 K CB 0.801 33.286 32.500 -0.025 0.000 1.458 83 K HN 0.125 nan 8.250 nan 0.000 0.550 84 K N -0.291 120.096 120.400 -0.021 0.000 1.973 84 K HA -0.008 4.310 4.320 -0.002 0.000 0.210 84 K C 0.805 177.390 176.600 -0.025 0.000 1.045 84 K CA 1.647 57.922 56.287 -0.021 0.000 0.937 84 K CB -0.435 32.054 32.500 -0.018 0.000 0.721 84 K HN 0.611 nan 8.250 nan 0.000 0.438 85 G N 1.384 110.167 108.800 -0.028 0.000 4.294 85 G HA2 0.046 4.005 3.960 -0.002 0.000 0.301 85 G HA3 0.046 4.005 3.960 -0.002 0.000 0.301 85 G C -1.010 173.864 174.900 -0.044 0.000 1.321 85 G CA -0.330 44.748 45.100 -0.035 0.000 1.190 85 G HN 0.243 nan 8.290 nan 0.000 0.600 86 E N 1.913 122.087 120.200 -0.043 0.000 1.865 86 E HA 0.234 4.582 4.350 -0.002 0.000 0.269 86 E C 0.953 177.511 176.600 -0.070 0.000 1.177 86 E CA -0.380 55.991 56.400 -0.049 0.000 0.932 86 E CB -0.301 29.378 29.700 -0.036 0.000 1.066 86 E HN 0.266 nan 8.360 nan 0.000 0.405 87 T N 1.793 116.286 114.554 -0.100 0.000 2.901 87 T HA 0.032 4.381 4.350 -0.002 0.000 0.301 87 T C 1.249 175.833 174.700 -0.194 0.000 1.012 87 T CA -0.702 61.306 62.100 -0.152 0.000 1.135 87 T CB 0.972 69.725 68.868 -0.191 0.000 0.936 87 T HN 0.477 nan 8.240 nan 0.000 0.539 88 L N 3.027 124.111 121.223 -0.231 0.000 2.081 88 L HA -0.042 4.297 4.340 -0.002 0.000 0.212 88 L C 2.636 179.311 176.870 -0.324 0.000 1.080 88 L CA 2.415 57.089 54.840 -0.277 0.000 0.754 88 L CB -1.292 40.535 42.059 -0.387 0.000 0.893 88 L HN 0.946 nan 8.230 nan 0.000 0.433 89 A N -0.832 121.684 122.820 -0.506 0.000 1.865 89 A HA -0.273 4.045 4.320 -0.002 0.000 0.217 89 A C 2.055 179.335 177.584 -0.507 0.000 1.191 89 A CA 2.035 53.531 52.037 -0.903 0.000 0.623 89 A CB -1.044 16.964 19.000 -1.653 0.000 0.826 89 A HN 0.514 nan 8.150 nan 0.000 0.444 90 D N -1.008 119.191 120.400 -0.335 0.000 2.149 90 D HA -0.079 4.560 4.640 -0.002 0.000 0.198 90 D C 2.077 178.315 176.300 -0.103 0.000 0.990 90 D CA 1.746 55.649 54.000 -0.162 0.000 0.839 90 D CB -0.194 40.533 40.800 -0.122 0.000 0.948 90 D HN 0.458 nan 8.370 nan 0.000 0.460 91 T N 0.560 115.058 114.554 -0.093 0.000 2.668 91 T HA -0.083 4.265 4.350 -0.002 0.000 0.262 91 T C 1.977 176.671 174.700 -0.010 0.000 1.045 91 T CA 0.461 62.552 62.100 -0.015 0.000 1.152 91 T CB -0.133 68.773 68.868 0.063 0.000 0.864 91 T HN 0.075 nan 8.240 nan 0.000 0.419 92 I N 1.922 122.482 120.570 -0.016 0.000 2.194 92 I HA -0.189 3.980 4.170 -0.002 0.000 0.246 92 I C 2.633 178.757 176.117 0.010 0.000 1.093 92 I CA 1.337 62.645 61.300 0.015 0.000 1.355 92 I CB -1.443 36.572 38.000 0.024 0.000 1.046 92 I HN 0.207 nan 8.210 nan 0.000 0.413 93 S N 0.621 116.327 115.700 0.011 0.000 2.365 93 S HA -0.141 4.328 4.470 -0.002 0.000 0.225 93 S C 2.185 176.751 174.600 -0.056 0.000 1.039 93 S CA 1.437 59.656 58.200 0.031 0.000 1.033 93 S CB -0.335 62.895 63.200 0.052 0.000 0.887 93 S HN 0.288 nan 8.310 nan 0.000 0.447 94 V N 2.420 122.259 119.914 -0.124 0.000 2.346 94 V HA -0.094 4.024 4.120 -0.002 0.000 0.244 94 V C 2.179 177.954 176.094 -0.532 0.000 1.037 94 V CA 1.069 63.203 62.300 -0.278 0.000 1.029 94 V CB -0.652 31.025 31.823 -0.244 0.000 0.663 94 V HN 0.433 nan 8.190 nan 0.000 0.454 95 I N 0.596 120.947 120.570 -0.365 0.000 2.194 95 I HA -0.244 3.924 4.170 -0.002 0.000 0.246 95 I C 2.579 178.587 176.117 -0.183 0.000 1.093 95 I CA 1.733 62.850 61.300 -0.305 0.000 1.355 95 I CB -1.535 36.453 38.000 -0.020 0.000 1.046 95 I HN 0.307 nan 8.210 nan 0.000 0.413 96 S N 0.666 116.309 115.700 -0.094 0.000 2.392 96 S HA -0.185 4.283 4.470 -0.002 0.000 0.232 96 S C 1.662 176.259 174.600 -0.006 0.000 1.041 96 S CA 2.025 60.214 58.200 -0.018 0.000 1.026 96 S CB -0.721 62.481 63.200 0.004 0.000 0.845 96 S HN 0.728 nan 8.310 nan 0.000 0.465 97 T N -1.363 113.149 114.554 -0.069 0.000 3.418 97 T HA 0.280 4.629 4.350 -0.002 0.000 0.239 97 T C 0.261 175.104 174.700 0.239 0.000 0.905 97 T CA -0.169 61.952 62.100 0.035 0.000 0.929 97 T CB -0.283 68.594 68.868 0.016 0.000 1.121 97 T HN 0.301 nan 8.240 nan 0.000 0.608 98 Y N -0.331 119.993 120.300 0.039 0.000 2.855 98 Y HA 0.328 4.877 4.550 -0.002 0.000 0.251 98 Y C 0.854 176.774 175.900 0.034 0.000 1.152 98 Y CA -0.646 57.476 58.100 0.036 0.000 1.201 98 Y CB 0.138 38.624 38.460 0.043 0.000 1.392 98 Y HN 0.379 nan 8.280 nan 0.000 0.470 99 V N -1.132 118.911 119.914 0.215 0.000 3.193 99 V HA 0.560 4.679 4.120 -0.002 0.000 0.320 99 V C 0.550 176.696 176.094 0.085 0.000 1.112 99 V CA -0.448 61.929 62.300 0.128 0.000 1.026 99 V CB 1.922 33.810 31.823 0.108 0.000 1.128 99 V HN 0.033 nan 8.190 nan 0.000 0.452 100 D N 0.863 121.304 120.400 0.068 0.000 2.277 100 D HA 0.479 5.118 4.640 -0.002 0.000 0.209 100 D C 0.601 176.927 176.300 0.044 0.000 0.970 100 D CA 1.635 55.668 54.000 0.055 0.000 0.874 100 D CB 0.908 41.742 40.800 0.057 0.000 0.982 100 D HN 1.021 nan 8.370 nan 0.000 0.504 101 A N -0.038 122.807 122.820 0.042 0.000 2.605 101 A HA 0.646 4.964 4.320 -0.002 0.000 0.294 101 A C -1.604 175.990 177.584 0.016 0.000 1.062 101 A CA -0.621 51.438 52.037 0.037 0.000 0.682 101 A CB 1.081 20.105 19.000 0.041 0.000 1.278 101 A HN -0.002 nan 8.150 nan 0.000 0.410 102 I N 1.126 121.697 120.570 0.002 0.000 2.498 102 I HA 0.480 4.649 4.170 -0.002 0.000 0.290 102 I C -0.840 175.210 176.117 -0.112 0.000 1.032 102 I CA -1.066 60.206 61.300 -0.047 0.000 1.073 102 I CB 2.070 40.056 38.000 -0.024 0.000 1.251 102 I HN 0.312 nan 8.210 nan 0.000 0.426 103 V N 7.282 127.065 119.914 -0.218 0.000 2.370 103 V HA 0.551 4.670 4.120 -0.002 0.000 0.283 103 V C -0.026 175.795 176.094 -0.455 0.000 1.023 103 V CA -0.400 61.655 62.300 -0.409 0.000 0.857 103 V CB 1.426 32.859 31.823 -0.651 0.000 0.985 103 V HN 0.779 nan 8.190 nan 0.000 0.443 104 M N 4.515 123.857 119.600 -0.430 0.000 2.433 104 M HA 0.955 5.434 4.480 -0.002 0.000 0.290 104 M C -1.263 174.785 176.300 -0.419 0.000 1.173 104 M CA -0.637 54.402 55.300 -0.436 0.000 0.905 104 M CB 2.487 35.039 32.600 -0.080 0.000 1.692 104 M HN 0.528 nan 8.290 nan 0.000 0.462 105 A N 2.486 125.007 122.820 -0.498 0.000 2.319 105 A HA 0.746 5.065 4.320 -0.002 0.000 0.310 105 A C -1.715 175.878 177.584 0.014 0.000 1.152 105 A CA -0.470 51.402 52.037 -0.274 0.000 0.783 105 A CB 0.823 19.606 19.000 -0.362 0.000 1.184 105 A HN 0.957 nan 8.150 nan 0.000 0.474 106 H N 3.624 122.671 119.070 -0.038 0.000 2.747 106 H HA 0.479 5.034 4.556 -0.002 0.000 0.371 106 H C -2.301 173.017 175.328 -0.015 0.000 1.161 106 H CA -1.723 54.325 56.048 0.000 0.000 1.167 106 H CB 2.953 32.644 29.762 -0.119 0.000 1.732 106 H HN 0.434 nan 8.280 nan 0.000 0.544 107 P HA 0.076 nan 4.420 nan 0.000 0.255 107 P C -0.742 176.626 177.300 0.112 0.000 1.301 107 P CA 0.345 63.457 63.100 0.020 0.000 0.817 107 P CB 0.736 32.402 31.700 -0.056 0.000 1.259 108 Q N -0.203 119.740 119.800 0.239 0.000 2.421 108 Q HA 0.370 4.709 4.340 -0.002 0.000 0.280 108 Q C -0.908 175.107 176.000 0.026 0.000 1.085 108 Q CA -0.952 54.919 55.803 0.112 0.000 0.807 108 Q CB 1.618 30.410 28.738 0.090 0.000 1.405 108 Q HN -0.116 nan 8.270 nan 0.000 0.419 109 E N 0.348 120.547 120.200 -0.001 0.000 2.344 109 E HA 0.340 4.689 4.350 -0.002 0.000 0.270 109 E C 0.802 177.368 176.600 -0.056 0.000 1.021 109 E CA 1.057 57.446 56.400 -0.018 0.000 0.887 109 E CB 0.415 30.110 29.700 -0.008 0.000 0.997 109 E HN 0.847 nan 8.360 nan 0.000 0.429 110 G N 2.162 110.927 108.800 -0.057 0.000 2.168 110 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.263 110 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.263 110 G C 1.081 175.903 174.900 -0.130 0.000 0.977 110 G CA 0.567 45.621 45.100 -0.076 0.000 0.659 110 G HN 0.680 nan 8.290 nan 0.000 0.533 111 A N -0.187 122.515 122.820 -0.197 0.000 2.015 111 A HA 0.444 4.763 4.320 -0.002 0.000 0.219 111 A C 2.716 180.149 177.584 -0.252 0.000 1.163 111 A CA 2.261 54.088 52.037 -0.351 0.000 0.646 111 A CB -0.546 18.016 19.000 -0.731 0.000 0.806 111 A HN 1.742 nan 8.150 nan 0.000 0.448 112 A N -0.049 122.675 122.820 -0.159 0.000 1.930 112 A HA 0.014 4.333 4.320 -0.002 0.000 0.215 112 A C 2.127 179.632 177.584 -0.133 0.000 1.176 112 A CA 1.674 53.636 52.037 -0.125 0.000 0.632 112 A CB -0.346 18.605 19.000 -0.080 0.000 0.819 112 A HN 0.501 nan 8.150 nan 0.000 0.445 113 R N 0.239 120.676 120.500 -0.106 0.000 2.061 113 R HA -0.020 4.318 4.340 -0.002 0.000 0.230 113 R C 1.995 178.247 176.300 -0.079 0.000 1.140 113 R CA 1.872 57.917 56.100 -0.092 0.000 0.940 113 R CB -1.008 29.257 30.300 -0.058 0.000 0.839 113 R HN 0.433 nan 8.270 nan 0.000 0.429 114 L N 0.170 121.356 121.223 -0.061 0.000 1.990 114 L HA -0.199 4.140 4.340 -0.002 0.000 0.213 114 L C 2.286 179.200 176.870 0.074 0.000 1.072 114 L CA 2.027 56.878 54.840 0.018 0.000 0.755 114 L CB -0.761 41.269 42.059 -0.049 0.000 0.889 114 L HN 0.446 nan 8.230 nan 0.000 0.432 115 A N -0.349 122.443 122.820 -0.046 0.000 1.940 115 A HA -0.375 3.944 4.320 -0.002 0.000 0.221 115 A C 2.371 179.943 177.584 -0.020 0.000 1.190 115 A CA 3.071 55.086 52.037 -0.036 0.000 0.647 115 A CB -1.546 17.393 19.000 -0.102 0.000 0.821 115 A HN 0.702 nan 8.150 nan 0.000 0.457 116 T N -2.210 112.246 114.554 -0.164 0.000 2.867 116 T HA -0.110 4.239 4.350 -0.002 0.000 0.268 116 T C 1.465 176.120 174.700 -0.075 0.000 1.057 116 T CA 1.542 63.466 62.100 -0.293 0.000 1.136 116 T CB -0.474 67.953 68.868 -0.735 0.000 0.874 116 T HN 0.646 nan 8.240 nan 0.000 0.466 117 E N -0.231 119.932 120.200 -0.061 0.000 2.472 117 E HA 0.036 4.385 4.350 -0.002 0.000 0.200 117 E C 0.441 176.740 176.600 -0.502 0.000 1.046 117 E CA 0.693 56.954 56.400 -0.232 0.000 0.871 117 E CB -0.101 29.434 29.700 -0.275 0.000 0.806 117 E HN 0.679 nan 8.360 nan 0.000 0.533 118 F N -1.378 118.543 119.950 -0.048 0.000 2.798 118 F HA 0.084 4.610 4.527 -0.002 0.000 0.328 118 F C 1.862 177.645 175.800 -0.029 0.000 1.098 118 F CA -0.099 57.877 58.000 -0.040 0.000 1.172 118 F CB 0.671 39.638 39.000 -0.056 0.000 1.072 118 F HN -0.085 nan 8.300 nan 0.000 0.555 119 S N -0.985 114.771 115.700 0.094 0.000 2.562 119 S HA 0.391 4.860 4.470 -0.002 0.000 0.221 119 S C 1.776 176.418 174.600 0.071 0.000 0.975 119 S CA 0.485 58.734 58.200 0.081 0.000 0.918 119 S CB -0.440 62.809 63.200 0.082 0.000 0.772 119 S HN 0.543 nan 8.310 nan 0.000 0.531 120 G N 3.080 111.906 108.800 0.044 0.000 2.602 120 G HA2 -0.407 3.552 3.960 -0.002 0.000 0.310 120 G HA3 -0.407 3.552 3.960 -0.002 0.000 0.310 120 G C 0.634 175.549 174.900 0.024 0.000 1.183 120 G CA 0.517 45.629 45.100 0.020 0.000 0.979 120 G HN 0.474 nan 8.290 nan 0.000 0.545 121 N N 0.515 119.222 118.700 0.012 0.000 2.336 121 N HA 0.218 4.956 4.740 -0.002 0.000 0.189 121 N C 0.676 176.177 175.510 -0.016 0.000 1.113 121 N CA 0.672 53.712 53.050 -0.016 0.000 0.858 121 N CB 0.313 38.790 38.487 -0.018 0.000 0.970 121 N HN 0.393 nan 8.380 nan 0.000 0.471 122 V N 3.497 123.435 119.914 0.040 0.000 2.439 122 V HA 0.188 4.306 4.120 -0.002 0.000 0.271 122 V C -2.102 174.081 176.094 0.148 0.000 1.040 122 V CA -1.377 60.959 62.300 0.060 0.000 1.002 122 V CB 0.881 32.743 31.823 0.065 0.000 1.000 122 V HN -0.010 nan 8.190 nan 0.000 0.477 123 P HA 0.133 nan 4.420 nan 0.000 0.268 123 P C -0.437 177.029 177.300 0.278 0.000 1.204 123 P CA 0.229 63.448 63.100 0.200 0.000 0.768 123 P CB 0.907 32.610 31.700 0.005 0.000 0.842 124 V N 4.695 124.828 119.914 0.364 0.000 2.713 124 V HA 0.651 4.770 4.120 -0.002 0.000 0.307 124 V C -1.215 174.904 176.094 0.042 0.000 1.052 124 V CA -0.724 61.590 62.300 0.025 0.000 0.967 124 V CB 1.167 32.891 31.823 -0.164 0.000 1.019 124 V HN 0.192 nan 8.190 nan 0.000 0.459 125 L N 4.225 125.442 121.223 -0.009 0.000 2.438 125 L HA 0.523 4.861 4.340 -0.002 0.000 0.270 125 L C -0.386 176.469 176.870 -0.026 0.000 0.972 125 L CA -0.334 54.523 54.840 0.027 0.000 0.831 125 L CB 1.752 43.857 42.059 0.077 0.000 1.273 125 L HN 0.759 nan 8.230 nan 0.000 0.405 126 N N 1.883 120.605 118.700 0.036 0.000 2.406 126 N HA 0.441 5.180 4.740 -0.002 0.000 0.251 126 N C 0.294 175.877 175.510 0.122 0.000 1.069 126 N CA -0.000 53.068 53.050 0.030 0.000 0.947 126 N CB 1.737 40.253 38.487 0.048 0.000 1.111 126 N HN 0.718 nan 8.380 nan 0.000 0.497 127 A N 2.392 125.224 122.820 0.020 0.000 2.415 127 A HA 0.546 4.864 4.320 -0.002 0.000 0.248 127 A C 0.636 178.232 177.584 0.019 0.000 1.299 127 A CA 0.240 52.373 52.037 0.161 0.000 0.899 127 A CB -0.772 18.195 19.000 -0.055 0.000 0.997 127 A HN 0.865 nan 8.150 nan 0.000 0.506 128 G N 0.708 109.499 108.800 -0.015 0.000 2.801 128 G HA2 0.328 4.286 3.960 -0.002 0.000 0.648 128 G HA3 0.328 4.286 3.960 -0.002 0.000 0.648 128 G C -1.519 173.347 174.900 -0.056 0.000 1.415 128 G CA -0.273 44.743 45.100 -0.140 0.000 0.887 128 G HN 0.554 nan 8.290 nan 0.000 0.627 129 D N 1.552 121.947 120.400 -0.009 0.000 2.375 129 D HA 0.591 5.229 4.640 -0.002 0.000 0.259 129 D C 1.181 177.494 176.300 0.023 0.000 1.235 129 D CA 0.591 54.598 54.000 0.013 0.000 0.924 129 D CB 0.605 41.404 40.800 -0.002 0.000 1.143 129 D HN 1.950 nan 8.370 nan 0.000 0.529 130 G N 2.781 111.597 108.800 0.028 0.000 2.583 130 G HA2 -0.325 3.633 3.960 -0.002 0.000 0.292 130 G HA3 -0.325 3.633 3.960 -0.002 0.000 0.292 130 G C 0.601 175.524 174.900 0.039 0.000 1.203 130 G CA 0.657 45.777 45.100 0.033 0.000 0.987 130 G HN 1.234 nan 8.290 nan 0.000 0.554 131 S N 0.646 116.380 115.700 0.056 0.000 2.552 131 S HA 0.457 4.925 4.470 -0.002 0.000 0.246 131 S C 0.658 175.318 174.600 0.100 0.000 1.019 131 S CA 0.798 59.049 58.200 0.086 0.000 1.045 131 S CB 0.462 63.727 63.200 0.109 0.000 0.784 131 S HN 0.838 nan 8.310 nan 0.000 0.453 132 N N 1.084 119.833 118.700 0.080 0.000 2.528 132 N HA 0.233 4.971 4.740 -0.002 0.000 0.208 132 N C -0.218 175.358 175.510 0.109 0.000 1.218 132 N CA 0.167 53.269 53.050 0.086 0.000 1.112 132 N CB 0.410 38.925 38.487 0.047 0.000 1.423 132 N HN 0.137 nan 8.380 nan 0.000 0.497 133 Q N -0.385 119.473 119.800 0.097 0.000 2.248 133 Q HA 0.249 4.587 4.340 -0.002 0.000 0.263 133 Q C -1.013 175.104 176.000 0.195 0.000 1.007 133 Q CA -0.204 55.675 55.803 0.128 0.000 0.877 133 Q CB 1.588 30.386 28.738 0.099 0.000 1.315 133 Q HN 0.592 nan 8.270 nan 0.000 0.454 134 H N 0.458 119.572 119.070 0.072 0.000 3.225 134 H HA 0.240 4.795 4.556 -0.002 0.000 0.205 134 H C -2.258 173.127 175.328 0.095 0.000 1.314 134 H CA -1.805 54.296 56.048 0.088 0.000 1.336 134 H CB 0.285 30.100 29.762 0.088 0.000 2.276 134 H HN 0.270 nan 8.280 nan 0.000 0.535 135 P HA -0.269 nan 4.420 nan 0.000 0.219 135 P C 1.837 179.155 177.300 0.030 0.000 1.161 135 P CA 2.803 65.956 63.100 0.087 0.000 0.909 135 P CB 0.134 31.902 31.700 0.114 0.000 0.793 136 T N -1.765 112.817 114.554 0.046 0.000 2.737 136 T HA -0.283 4.066 4.350 -0.002 0.000 0.269 136 T C 1.997 176.619 174.700 -0.130 0.000 1.040 136 T CA 2.016 64.107 62.100 -0.015 0.000 1.142 136 T CB -0.632 68.294 68.868 0.097 0.000 0.861 136 T HN 0.009 nan 8.240 nan 0.000 0.456 137 Q N 0.265 119.867 119.800 -0.330 0.000 2.079 137 Q HA -0.038 4.300 4.340 -0.002 0.000 0.200 137 Q C 2.391 178.350 176.000 -0.069 0.000 0.974 137 Q CA 2.345 57.992 55.803 -0.260 0.000 0.840 137 Q CB -0.883 27.590 28.738 -0.440 0.000 0.898 137 Q HN 0.567 nan 8.270 nan 0.000 0.430 138 T N 0.930 115.447 114.554 -0.062 0.000 2.684 138 T HA -0.134 4.214 4.350 -0.002 0.000 0.267 138 T C 1.690 176.408 174.700 0.031 0.000 1.036 138 T CA 1.490 63.587 62.100 -0.004 0.000 1.148 138 T CB -0.330 68.540 68.868 0.004 0.000 0.863 138 T HN 0.232 nan 8.240 nan 0.000 0.436 139 L N 0.766 122.006 121.223 0.028 0.000 2.083 139 L HA -0.020 4.319 4.340 -0.002 0.000 0.209 139 L C 2.519 179.439 176.870 0.083 0.000 1.083 139 L CA 0.988 55.861 54.840 0.055 0.000 0.752 139 L CB -0.580 41.496 42.059 0.029 0.000 0.899 139 L HN 0.290 nan 8.230 nan 0.000 0.433 140 L N -0.600 120.653 121.223 0.050 0.000 2.093 140 L HA -0.209 4.129 4.340 -0.002 0.000 0.208 140 L C 2.127 179.109 176.870 0.187 0.000 1.085 140 L CA 1.567 56.464 54.840 0.095 0.000 0.755 140 L CB -0.370 41.709 42.059 0.034 0.000 0.904 140 L HN 0.297 nan 8.230 nan 0.000 0.435 141 D N 0.521 121.015 120.400 0.156 0.000 2.077 141 D HA -0.213 4.426 4.640 -0.002 0.000 0.193 141 D C 2.364 178.760 176.300 0.160 0.000 0.989 141 D CA 1.686 55.801 54.000 0.193 0.000 0.831 141 D CB -0.445 40.455 40.800 0.168 0.000 0.979 141 D HN 0.358 nan 8.370 nan 0.000 0.449 142 L N 0.206 121.494 121.223 0.107 0.000 2.010 142 L HA -0.235 4.103 4.340 -0.002 0.000 0.219 142 L C 2.508 179.455 176.870 0.128 0.000 1.077 142 L CA 1.338 56.220 54.840 0.070 0.000 0.773 142 L CB -0.593 41.499 42.059 0.056 0.000 0.892 142 L HN -0.001 nan 8.230 nan 0.000 0.436 143 F N 0.437 120.416 119.950 0.048 0.000 2.043 143 F HA -0.333 4.193 4.527 -0.001 0.000 0.297 143 F C 2.585 178.436 175.800 0.085 0.000 1.121 143 F CA 2.329 60.370 58.000 0.069 0.000 1.199 143 F CB -0.376 38.683 39.000 0.098 0.000 0.968 143 F HN -0.026 nan 8.300 nan 0.000 0.478 144 T N 1.592 116.285 114.554 0.232 0.000 2.737 144 T HA -0.232 4.116 4.350 -0.002 0.000 0.269 144 T C 1.932 176.641 174.700 0.015 0.000 1.040 144 T CA 1.922 64.111 62.100 0.149 0.000 1.142 144 T CB -0.512 68.541 68.868 0.308 0.000 0.861 144 T HN 0.289 nan 8.240 nan 0.000 0.456 145 I N 0.749 121.332 120.570 0.022 0.000 2.110 145 I HA -0.215 3.954 4.170 -0.002 0.000 0.236 145 I C 2.880 178.927 176.117 -0.116 0.000 1.068 145 I CA 1.489 62.765 61.300 -0.040 0.000 1.333 145 I CB -0.530 37.453 38.000 -0.029 0.000 1.054 145 I HN 0.255 nan 8.210 nan 0.000 0.402 146 Q N 1.066 120.789 119.800 -0.129 0.000 2.152 146 Q HA -0.319 4.020 4.340 -0.002 0.000 0.206 146 Q C 2.111 177.984 176.000 -0.211 0.000 0.985 146 Q CA 2.283 57.992 55.803 -0.157 0.000 0.863 146 Q CB -0.140 28.525 28.738 -0.121 0.000 0.904 146 Q HN 0.524 nan 8.270 nan 0.000 0.422 147 E N -0.768 119.240 120.200 -0.319 0.000 2.150 147 E HA -0.149 4.199 4.350 -0.002 0.000 0.193 147 E C 1.648 178.110 176.600 -0.229 0.000 0.985 147 E CA 1.656 57.848 56.400 -0.347 0.000 0.814 147 E CB 0.094 29.459 29.700 -0.560 0.000 0.752 147 E HN 0.602 nan 8.360 nan 0.000 0.466 148 T N -1.190 113.224 114.554 -0.234 0.000 2.837 148 T HA -0.031 4.318 4.350 -0.002 0.000 0.248 148 T C 1.827 176.391 174.700 -0.226 0.000 1.033 148 T CA 0.285 62.206 62.100 -0.298 0.000 1.150 148 T CB -0.239 68.359 68.868 -0.450 0.000 0.865 148 T HN 0.003 nan 8.240 nan 0.000 0.425 149 Q N 1.290 120.981 119.800 -0.181 0.000 2.230 149 Q HA 0.195 4.534 4.340 -0.002 0.000 0.202 149 Q C 2.091 178.019 176.000 -0.120 0.000 0.963 149 Q CA 1.221 56.940 55.803 -0.140 0.000 0.866 149 Q CB -0.687 27.981 28.738 -0.117 0.000 0.931 149 Q HN 0.883 nan 8.270 nan 0.000 0.452 150 G N 1.267 109.994 108.800 -0.122 0.000 2.175 150 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.244 150 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.244 150 G C 0.280 175.133 174.900 -0.078 0.000 0.982 150 G CA 0.413 45.456 45.100 -0.096 0.000 0.641 150 G HN 0.447 nan 8.290 nan 0.000 0.527 151 R N -1.903 118.544 120.500 -0.090 0.000 2.902 151 R HA 0.777 5.115 4.340 -0.002 0.000 0.264 151 R C -0.424 175.795 176.300 -0.135 0.000 1.059 151 R CA -0.909 55.145 56.100 -0.077 0.000 0.935 151 R CB 0.305 30.575 30.300 -0.051 0.000 1.325 151 R HN 0.282 nan 8.270 nan 0.000 0.438 152 L N -0.186 120.929 121.223 -0.180 0.000 3.429 152 L HA 0.379 4.718 4.340 -0.002 0.000 0.311 152 L C -0.931 175.754 176.870 -0.309 0.000 1.274 152 L CA -0.153 54.428 54.840 -0.432 0.000 1.037 152 L CB 0.774 42.231 42.059 -1.004 0.000 1.433 152 L HN 0.524 nan 8.230 nan 0.000 0.614 153 D N -0.434 119.930 120.400 -0.059 0.000 2.449 153 D HA 0.241 4.879 4.640 -0.002 0.000 0.250 153 D C 0.359 176.654 176.300 -0.009 0.000 1.050 153 D CA -0.583 53.448 54.000 0.051 0.000 1.024 153 D CB 0.873 41.735 40.800 0.102 0.000 1.218 153 D HN -0.050 nan 8.370 nan 0.000 0.566 154 N N 0.065 118.765 118.700 0.000 0.000 2.584 154 N HA -0.218 4.521 4.740 -0.002 0.000 0.247 154 N C -0.239 175.230 175.510 -0.068 0.000 1.103 154 N CA 0.475 53.506 53.050 -0.032 0.000 0.769 154 N CB -0.817 37.652 38.487 -0.030 0.000 1.033 154 N HN 0.334 nan 8.380 nan 0.000 0.553 155 L N 0.210 121.394 121.223 -0.065 0.000 2.418 155 L HA 0.190 4.529 4.340 -0.002 0.000 0.265 155 L C 0.854 177.750 176.870 0.042 0.000 1.143 155 L CA -0.337 54.469 54.840 -0.057 0.000 0.809 155 L CB 0.603 42.644 42.059 -0.031 0.000 1.124 155 L HN 0.123 nan 8.230 nan 0.000 0.456 156 H N 1.515 120.591 119.070 0.011 0.000 2.741 156 H HA 0.272 4.826 4.556 -0.003 0.000 0.261 156 H C -0.714 174.734 175.328 0.200 0.000 1.365 156 H CA -0.875 55.241 56.048 0.112 0.000 1.266 156 H CB 0.696 30.603 29.762 0.243 0.000 1.485 156 H HN 0.234 nan 8.280 nan 0.000 0.529 157 V N 2.294 122.377 119.914 0.282 0.000 2.498 157 V HA 0.362 4.481 4.120 -0.002 0.000 0.279 157 V C 0.515 176.903 176.094 0.490 0.000 1.048 157 V CA -0.677 61.842 62.300 0.366 0.000 0.967 157 V CB 1.197 33.281 31.823 0.434 0.000 0.988 157 V HN 0.743 nan 8.190 nan 0.000 0.473 158 A N 7.088 130.147 122.820 0.399 0.000 2.277 158 A HA 0.754 5.073 4.320 -0.002 0.000 0.318 158 A C -0.238 177.535 177.584 0.315 0.000 1.339 158 A CA -0.596 51.669 52.037 0.380 0.000 0.875 158 A CB 0.409 19.534 19.000 0.209 0.000 1.158 158 A HN 0.743 nan 8.150 nan 0.000 0.514 159 M N 2.882 122.688 119.600 0.343 0.000 2.264 159 M HA 0.467 4.945 4.480 -0.002 0.000 0.352 159 M C -0.771 175.623 176.300 0.157 0.000 1.173 159 M CA -0.337 55.095 55.300 0.220 0.000 1.075 159 M CB 1.232 33.868 32.600 0.060 0.000 1.621 159 M HN 0.332 nan 8.290 nan 0.000 0.457 160 V N 1.430 121.406 119.914 0.104 0.000 2.876 160 V HA 0.932 5.050 4.120 -0.002 0.000 0.312 160 V C 0.470 176.543 176.094 -0.035 0.000 1.085 160 V CA 0.053 62.368 62.300 0.025 0.000 0.945 160 V CB 1.552 33.411 31.823 0.059 0.000 1.017 160 V HN 1.159 nan 8.190 nan 0.000 0.428 161 G N 3.246 111.977 108.800 -0.114 0.000 2.545 161 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.211 161 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.211 161 G C -0.438 174.415 174.900 -0.079 0.000 1.167 161 G CA 0.098 45.152 45.100 -0.077 0.000 1.151 161 G HN 0.736 nan 8.290 nan 0.000 0.581 162 D N 1.999 122.382 120.400 -0.028 0.000 2.608 162 D HA 0.396 5.034 4.640 -0.002 0.000 0.224 162 D C 2.072 178.348 176.300 -0.041 0.000 1.123 162 D CA -0.075 53.929 54.000 0.007 0.000 1.030 162 D CB -0.452 40.377 40.800 0.049 0.000 1.093 162 D HN 0.397 nan 8.370 nan 0.000 0.497 163 L N 1.335 122.506 121.223 -0.087 0.000 2.083 163 L HA -0.133 4.206 4.340 -0.002 0.000 0.209 163 L C 2.486 179.337 176.870 -0.031 0.000 1.083 163 L CA 0.886 55.646 54.840 -0.133 0.000 0.752 163 L CB -0.271 41.643 42.059 -0.241 0.000 0.899 163 L HN 0.231 nan 8.230 nan 0.000 0.433 164 K N 0.024 120.391 120.400 -0.054 0.000 2.026 164 K HA -0.190 4.129 4.320 -0.002 0.000 0.208 164 K C 1.849 178.346 176.600 -0.171 0.000 1.048 164 K CA 1.751 57.945 56.287 -0.156 0.000 0.929 164 K CB -0.099 32.214 32.500 -0.311 0.000 0.713 164 K HN 0.211 nan 8.250 nan 0.000 0.439 165 Y N -0.236 120.099 120.300 0.057 0.000 2.462 165 Y HA 0.244 4.793 4.550 -0.002 0.000 0.261 165 Y C 1.047 176.900 175.900 -0.079 0.000 1.146 165 Y CA -0.012 58.114 58.100 0.043 0.000 1.283 165 Y CB 0.513 38.985 38.460 0.020 0.000 1.090 165 Y HN 0.051 nan 8.280 nan 0.000 0.526 166 G N 1.263 109.988 108.800 -0.125 0.000 2.563 166 G HA2 -0.004 3.954 3.960 -0.002 0.000 0.295 166 G HA3 -0.004 3.954 3.960 -0.002 0.000 0.295 166 G C 1.151 175.743 174.900 -0.513 0.000 0.874 166 G CA -0.269 44.667 45.100 -0.273 0.000 1.642 166 G HN 0.359 nan 8.290 nan 0.000 0.483 167 R N 1.597 121.965 120.500 -0.220 0.000 2.159 167 R HA -0.268 4.070 4.340 -0.002 0.000 0.249 167 R C 2.793 179.048 176.300 -0.074 0.000 1.136 167 R CA 2.882 58.927 56.100 -0.091 0.000 0.951 167 R CB -0.585 29.744 30.300 0.048 0.000 0.876 167 R HN 0.587 nan 8.270 nan 0.000 0.440 168 T N -1.133 113.408 114.554 -0.021 0.000 2.674 168 T HA -0.154 4.195 4.350 -0.002 0.000 0.265 168 T C 2.024 176.681 174.700 -0.071 0.000 1.039 168 T CA 1.826 63.944 62.100 0.029 0.000 1.150 168 T CB -1.206 67.743 68.868 0.135 0.000 0.864 168 T HN 0.304 nan 8.240 nan 0.000 0.427 169 V N 0.789 120.625 119.914 -0.129 0.000 2.546 169 V HA -0.261 3.857 4.120 -0.002 0.000 0.254 169 V C 2.224 178.188 176.094 -0.217 0.000 1.076 169 V CA 2.080 64.249 62.300 -0.217 0.000 1.087 169 V CB -1.417 30.289 31.823 -0.196 0.000 0.674 169 V HN 0.736 nan 8.190 nan 0.000 0.470 170 H N 0.596 119.565 119.070 -0.168 0.000 2.343 170 H HA -0.016 4.539 4.556 -0.002 0.000 0.303 170 H C 2.662 177.897 175.328 -0.155 0.000 1.068 170 H CA 1.270 57.204 56.048 -0.191 0.000 1.359 170 H CB -0.062 29.645 29.762 -0.092 0.000 1.402 170 H HN 0.496 nan 8.280 nan 0.000 0.515 171 S N 1.055 116.775 115.700 0.033 0.000 2.368 171 S HA -0.133 4.336 4.470 -0.002 0.000 0.225 171 S C 2.084 176.647 174.600 -0.061 0.000 1.030 171 S CA 0.756 58.961 58.200 0.009 0.000 0.999 171 S CB -0.262 62.960 63.200 0.036 0.000 0.844 171 S HN 0.139 nan 8.310 nan 0.000 0.459 172 L N 2.174 123.311 121.223 -0.143 0.000 2.012 172 L HA -0.124 4.215 4.340 -0.002 0.000 0.210 172 L C 2.321 179.063 176.870 -0.214 0.000 1.073 172 L CA 1.927 56.638 54.840 -0.215 0.000 0.748 172 L CB -1.707 40.090 42.059 -0.437 0.000 0.891 172 L HN 0.241 nan 8.230 nan 0.000 0.431 173 T N -0.777 113.600 114.554 -0.294 0.000 2.635 173 T HA -0.291 4.058 4.350 -0.002 0.000 0.267 173 T C 1.797 176.369 174.700 -0.214 0.000 1.040 173 T CA 1.897 63.749 62.100 -0.412 0.000 1.156 173 T CB -0.255 68.344 68.868 -0.449 0.000 0.863 173 T HN 0.438 nan 8.240 nan 0.000 0.430 174 Q N 0.515 120.242 119.800 -0.122 0.000 2.062 174 Q HA -0.188 4.151 4.340 -0.002 0.000 0.209 174 Q C 2.717 178.743 176.000 0.044 0.000 0.996 174 Q CA 1.811 57.597 55.803 -0.028 0.000 0.859 174 Q CB -0.457 28.283 28.738 0.003 0.000 0.920 174 Q HN 0.587 nan 8.270 nan 0.000 0.415 175 A N 0.736 123.588 122.820 0.053 0.000 1.851 175 A HA -0.207 4.111 4.320 -0.002 0.000 0.216 175 A C 2.066 179.803 177.584 0.255 0.000 1.195 175 A CA 1.576 53.700 52.037 0.145 0.000 0.622 175 A CB -0.947 18.119 19.000 0.111 0.000 0.831 175 A HN 0.359 nan 8.150 nan 0.000 0.444 176 L N -0.777 120.557 121.223 0.185 0.000 2.265 176 L HA -0.166 4.172 4.340 -0.002 0.000 0.215 176 L C 2.780 179.913 176.870 0.437 0.000 1.117 176 L CA 0.753 55.779 54.840 0.310 0.000 0.782 176 L CB -0.393 41.878 42.059 0.353 0.000 0.914 176 L HN 0.460 nan 8.230 nan 0.000 0.441 177 A N -0.308 122.715 122.820 0.339 0.000 2.167 177 A HA -0.090 4.229 4.320 -0.002 0.000 0.214 177 A C 2.128 179.840 177.584 0.213 0.000 1.151 177 A CA 0.741 52.954 52.037 0.293 0.000 0.735 177 A CB -0.202 18.918 19.000 0.199 0.000 0.802 177 A HN 0.327 nan 8.150 nan 0.000 0.467 178 K N -1.321 119.221 120.400 0.236 0.000 2.432 178 K HA 0.147 4.466 4.320 -0.002 0.000 0.196 178 K C -0.482 176.113 176.600 -0.009 0.000 1.038 178 K CA 0.254 56.599 56.287 0.098 0.000 0.986 178 K CB 0.037 32.582 32.500 0.075 0.000 0.782 178 K HN 0.506 nan 8.250 nan 0.000 0.485 179 F N 0.851 120.845 119.950 0.073 0.000 2.518 179 F HA 0.210 4.736 4.527 -0.002 0.000 0.338 179 F C 0.547 176.372 175.800 0.042 0.000 1.065 179 F CA -1.178 56.855 58.000 0.055 0.000 1.012 179 F CB 0.919 39.953 39.000 0.057 0.000 1.297 179 F HN -0.186 nan 8.300 nan 0.000 0.489 180 D N 0.003 120.540 120.400 0.228 0.000 2.168 180 D HA 0.365 5.004 4.640 -0.002 0.000 0.246 180 D C 0.680 177.026 176.300 0.077 0.000 1.050 180 D CA 0.502 54.571 54.000 0.115 0.000 0.857 180 D CB 1.569 42.410 40.800 0.068 0.000 1.169 180 D HN 0.783 nan 8.370 nan 0.000 0.453 181 G N 2.278 111.095 108.800 0.028 0.000 2.143 181 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.248 181 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.248 181 G C 0.188 175.046 174.900 -0.070 0.000 0.991 181 G CA -0.364 44.727 45.100 -0.015 0.000 0.689 181 G HN 0.519 nan 8.290 nan 0.000 0.522 182 N N 0.072 118.688 118.700 -0.139 0.000 2.529 182 N HA 0.535 5.274 4.740 -0.002 0.000 0.278 182 N C 0.260 175.394 175.510 -0.627 0.000 1.146 182 N CA 0.071 52.918 53.050 -0.337 0.000 0.980 182 N CB 0.814 39.083 38.487 -0.363 0.000 1.124 182 N HN 0.254 nan 8.380 nan 0.000 0.458 183 R N 1.124 121.271 120.500 -0.589 0.000 2.437 183 R HA 0.451 4.789 4.340 -0.002 0.000 0.310 183 R C -0.851 174.954 176.300 -0.825 0.000 0.955 183 R CA -0.345 55.366 56.100 -0.649 0.000 0.851 183 R CB 0.869 30.903 30.300 -0.442 0.000 1.161 183 R HN 0.437 nan 8.270 nan 0.000 0.446 184 F N 2.279 121.991 119.950 -0.397 0.000 2.450 184 F HA 0.466 4.992 4.527 -0.001 0.000 0.332 184 F C -0.313 175.048 175.800 -0.732 0.000 1.093 184 F CA -0.847 56.900 58.000 -0.421 0.000 1.003 184 F CB 1.290 40.095 39.000 -0.324 0.000 1.151 184 F HN 0.341 nan 8.300 nan 0.000 0.474 185 Y N 2.506 122.878 120.300 0.120 0.000 2.326 185 Y HA 0.461 5.009 4.550 -0.003 0.000 0.331 185 Y C -0.993 175.119 175.900 0.353 0.000 0.962 185 Y CA -1.064 57.086 58.100 0.084 0.000 1.167 185 Y CB 1.012 39.403 38.460 -0.115 0.000 1.148 185 Y HN 0.321 nan 8.280 nan 0.000 0.463 186 F N 4.703 124.849 119.950 0.327 0.000 2.332 186 F HA 0.421 4.947 4.527 -0.002 0.000 0.368 186 F C -0.182 175.719 175.800 0.169 0.000 1.110 186 F CA -1.784 56.323 58.000 0.179 0.000 1.087 186 F CB 0.645 39.704 39.000 0.099 0.000 1.235 186 F HN 0.323 nan 8.300 nan 0.000 0.470 187 I N 3.727 124.444 120.570 0.246 0.000 2.328 187 I HA 0.695 4.864 4.170 -0.002 0.000 0.287 187 I C -0.055 175.934 176.117 -0.213 0.000 1.012 187 I CA -0.309 61.035 61.300 0.073 0.000 1.195 187 I CB 0.985 39.025 38.000 0.066 0.000 1.350 187 I HN 0.622 nan 8.210 nan 0.000 0.464 188 A N 8.088 130.706 122.820 -0.337 0.000 2.601 188 A HA 0.778 5.097 4.320 -0.002 0.000 0.291 188 A C -2.981 174.369 177.584 -0.391 0.000 1.075 188 A CA -1.090 50.624 52.037 -0.538 0.000 0.671 188 A CB 1.514 20.372 19.000 -0.238 0.000 1.277 188 A HN 0.395 nan 8.150 nan 0.000 0.417 189 P HA 0.273 nan 4.420 nan 0.000 0.271 189 P C -0.116 177.241 177.300 0.095 0.000 1.216 189 P CA 0.250 63.444 63.100 0.157 0.000 0.771 189 P CB 0.671 32.542 31.700 0.285 0.000 0.864 190 D N 2.423 122.898 120.400 0.125 0.000 2.265 190 D HA -0.161 4.478 4.640 -0.002 0.000 0.208 190 D C 1.802 178.150 176.300 0.081 0.000 0.977 190 D CA 1.353 55.407 54.000 0.090 0.000 0.871 190 D CB -0.048 40.809 40.800 0.094 0.000 0.925 190 D HN 0.375 nan 8.370 nan 0.000 0.485 191 A N -0.521 122.363 122.820 0.108 0.000 2.014 191 A HA 0.046 4.365 4.320 -0.002 0.000 0.218 191 A C 1.349 179.005 177.584 0.119 0.000 1.163 191 A CA 0.678 52.784 52.037 0.115 0.000 0.652 191 A CB -0.016 19.067 19.000 0.139 0.000 0.808 191 A HN 0.298 nan 8.150 nan 0.000 0.449 192 L N -0.099 121.184 121.223 0.099 0.000 3.096 192 L HA 0.418 4.757 4.340 -0.002 0.000 0.272 192 L C 0.349 177.214 176.870 -0.009 0.000 1.311 192 L CA -0.540 54.349 54.840 0.081 0.000 0.943 192 L CB 0.569 42.703 42.059 0.126 0.000 1.348 192 L HN 0.269 nan 8.230 nan 0.000 0.562 193 A N 0.673 123.477 122.820 -0.027 0.000 2.340 193 A HA 0.502 4.821 4.320 -0.002 0.000 0.268 193 A C 0.123 177.637 177.584 -0.117 0.000 1.100 193 A CA -0.493 51.510 52.037 -0.058 0.000 0.803 193 A CB 0.554 19.545 19.000 -0.015 0.000 1.043 193 A HN 0.379 nan 8.150 nan 0.000 0.488 194 M N 2.719 122.217 119.600 -0.169 0.000 2.255 194 M HA 0.161 4.639 4.480 -0.002 0.000 0.356 194 M C -2.263 173.883 176.300 -0.256 0.000 1.338 194 M CA -0.949 54.188 55.300 -0.272 0.000 0.962 194 M CB -0.383 31.938 32.600 -0.466 0.000 1.877 194 M HN 0.321 nan 8.290 nan 0.000 0.463 195 P HA 0.023 nan 4.420 nan 0.000 0.268 195 P C -0.397 176.750 177.300 -0.255 0.000 1.204 195 P CA -0.003 62.955 63.100 -0.237 0.000 0.768 195 P CB 0.600 32.177 31.700 -0.205 0.000 0.842 196 Q N 3.534 123.267 119.800 -0.111 0.000 2.297 196 Q HA -0.222 4.117 4.340 -0.002 0.000 0.208 196 Q C 1.536 177.500 176.000 -0.059 0.000 0.981 196 Q CA 1.811 57.567 55.803 -0.077 0.000 0.876 196 Q CB -0.857 27.878 28.738 -0.006 0.000 0.921 196 Q HN 0.651 nan 8.270 nan 0.000 0.446 197 Y N -2.240 117.975 120.300 -0.141 0.000 2.314 197 Y HA -0.002 4.547 4.550 -0.002 0.000 0.293 197 Y C 1.547 177.365 175.900 -0.137 0.000 1.129 197 Y CA 0.516 58.544 58.100 -0.120 0.000 1.201 197 Y CB -0.271 38.115 38.460 -0.124 0.000 0.999 197 Y HN 0.048 nan 8.280 nan 0.000 0.541 198 I N 1.015 121.041 120.570 -0.907 0.000 2.163 198 I HA -0.225 3.943 4.170 -0.002 0.000 0.240 198 I C 2.403 178.265 176.117 -0.426 0.000 1.081 198 I CA 1.275 62.080 61.300 -0.825 0.000 1.353 198 I CB -1.030 36.425 38.000 -0.908 0.000 1.054 198 I HN 0.391 nan 8.210 nan 0.000 0.407 199 L N -0.023 120.956 121.223 -0.407 0.000 2.083 199 L HA -0.245 4.094 4.340 -0.002 0.000 0.209 199 L C 2.305 179.097 176.870 -0.131 0.000 1.083 199 L CA 1.367 55.965 54.840 -0.403 0.000 0.752 199 L CB -0.617 41.156 42.059 -0.477 0.000 0.899 199 L HN 0.290 nan 8.230 nan 0.000 0.433 200 D N -0.182 120.175 120.400 -0.072 0.000 2.117 200 D HA -0.219 4.420 4.640 -0.002 0.000 0.197 200 D C 2.191 178.506 176.300 0.024 0.000 0.987 200 D CA 1.284 55.297 54.000 0.022 0.000 0.829 200 D CB 0.100 40.923 40.800 0.039 0.000 0.961 200 D HN 0.251 nan 8.370 nan 0.000 0.460 201 M N 0.756 120.344 119.600 -0.021 0.000 2.086 201 M HA -0.165 4.314 4.480 -0.002 0.000 0.261 201 M C 2.224 178.541 176.300 0.028 0.000 1.067 201 M CA 1.167 56.468 55.300 0.003 0.000 1.116 201 M CB -0.519 32.062 32.600 -0.031 0.000 1.348 201 M HN -0.009 nan 8.290 nan 0.000 0.407 202 L N 0.292 121.520 121.223 0.009 0.000 2.127 202 L HA -0.254 4.085 4.340 -0.002 0.000 0.211 202 L C 2.079 179.053 176.870 0.172 0.000 1.089 202 L CA 1.150 56.048 54.840 0.096 0.000 0.757 202 L CB -0.898 41.198 42.059 0.062 0.000 0.899 202 L HN 0.299 nan 8.230 nan 0.000 0.434 203 D N -0.016 120.490 120.400 0.176 0.000 2.149 203 D HA -0.154 4.484 4.640 -0.002 0.000 0.201 203 D C 2.082 178.446 176.300 0.107 0.000 0.972 203 D CA 0.993 55.101 54.000 0.179 0.000 0.835 203 D CB 0.035 40.944 40.800 0.182 0.000 0.966 203 D HN 0.399 nan 8.370 nan 0.000 0.476 204 E N 0.252 120.502 120.200 0.084 0.000 2.204 204 E HA -0.161 4.188 4.350 -0.002 0.000 0.195 204 E C 1.575 178.210 176.600 0.058 0.000 0.990 204 E CA 0.706 57.142 56.400 0.061 0.000 0.821 204 E CB 0.155 29.886 29.700 0.051 0.000 0.750 204 E HN -0.056 nan 8.360 nan 0.000 0.477 205 K N -0.462 119.982 120.400 0.074 0.000 2.459 205 K HA 0.033 4.352 4.320 -0.002 0.000 0.193 205 K C 0.751 177.392 176.600 0.068 0.000 1.030 205 K CA 0.641 56.972 56.287 0.073 0.000 1.026 205 K CB 0.293 32.852 32.500 0.098 0.000 0.809 205 K HN 0.206 nan 8.250 nan 0.000 0.504 206 G N 1.015 109.857 108.800 0.071 0.000 2.198 206 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.257 206 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.257 206 G C -0.075 174.859 174.900 0.056 0.000 1.042 206 G CA 0.138 45.269 45.100 0.051 0.000 0.791 206 G HN 0.272 nan 8.290 nan 0.000 0.502 207 I N 1.201 121.836 120.570 0.108 0.000 2.371 207 I HA 0.487 4.656 4.170 -0.002 0.000 0.290 207 I C 1.023 177.223 176.117 0.137 0.000 1.028 207 I CA -0.250 61.123 61.300 0.123 0.000 1.345 207 I CB 1.382 39.510 38.000 0.213 0.000 1.407 207 I HN 0.338 nan 8.210 nan 0.000 0.501 208 A N 9.057 131.872 122.820 -0.008 0.000 2.366 208 A HA 0.530 4.848 4.320 -0.002 0.000 0.272 208 A C -0.662 176.880 177.584 -0.070 0.000 1.135 208 A CA -0.304 51.668 52.037 -0.109 0.000 0.804 208 A CB 0.337 19.233 19.000 -0.174 0.000 1.064 208 A HN 0.869 nan 8.150 nan 0.000 0.499 209 W N 0.580 121.738 121.300 -0.237 0.000 3.042 209 W HA 0.732 5.391 4.660 -0.002 0.000 0.342 209 W C -1.127 175.199 176.519 -0.321 0.000 1.240 209 W CA -0.467 56.662 57.345 -0.359 0.000 1.166 209 W CB 0.858 30.105 29.460 -0.355 0.000 1.469 209 W HN 1.021 nan 8.180 nan 0.000 0.579 210 S N 0.725 116.491 115.700 0.109 0.000 2.537 210 S HA 0.664 5.133 4.470 -0.002 0.000 0.271 210 S C -1.281 173.573 174.600 0.424 0.000 1.148 210 S CA -1.020 57.241 58.200 0.102 0.000 0.868 210 S CB 1.976 65.222 63.200 0.077 0.000 1.115 210 S HN 0.495 nan 8.310 nan 0.000 0.461 211 L N 3.176 124.618 121.223 0.366 0.000 2.289 211 L HA 0.594 4.933 4.340 -0.002 0.000 0.285 211 L C 0.090 177.069 176.870 0.181 0.000 1.049 211 L CA -0.498 54.576 54.840 0.390 0.000 0.804 211 L CB 0.720 42.988 42.059 0.349 0.000 1.195 211 L HN 0.698 nan 8.230 nan 0.000 0.428 212 H N 0.635 119.832 119.070 0.212 0.000 2.855 212 H HA 0.321 4.875 4.556 -0.003 0.000 0.363 212 H C -0.123 175.297 175.328 0.153 0.000 1.185 212 H CA -0.606 55.544 56.048 0.169 0.000 1.174 212 H CB 2.373 32.241 29.762 0.176 0.000 1.857 212 H HN 0.607 nan 8.280 nan 0.000 0.565 213 S N -0.299 115.567 115.700 0.276 0.000 2.540 213 S HA 0.113 4.581 4.470 -0.002 0.000 0.222 213 S C 0.514 175.350 174.600 0.393 0.000 1.008 213 S CA -0.320 58.051 58.200 0.285 0.000 0.939 213 S CB 0.721 64.045 63.200 0.207 0.000 0.865 213 S HN 0.448 nan 8.310 nan 0.000 0.499 214 S N 0.064 115.956 115.700 0.320 0.000 2.563 214 S HA 0.462 4.930 4.470 -0.002 0.000 0.279 214 S C 0.494 175.213 174.600 0.199 0.000 1.155 214 S CA -0.767 57.606 58.200 0.289 0.000 0.928 214 S CB 0.388 63.697 63.200 0.181 0.000 1.107 214 S HN 0.185 nan 8.310 nan 0.000 0.462 215 I N 3.403 124.080 120.570 0.178 0.000 2.181 215 I HA -0.278 3.891 4.170 -0.002 0.000 0.247 215 I C 2.436 178.572 176.117 0.031 0.000 1.081 215 I CA 1.863 63.214 61.300 0.085 0.000 1.340 215 I CB -0.377 37.670 38.000 0.079 0.000 1.036 215 I HN 0.798 nan 8.210 nan 0.000 0.417 216 E N 0.700 120.929 120.200 0.048 0.000 2.108 216 E HA -0.324 4.025 4.350 -0.002 0.000 0.203 216 E C 2.009 178.622 176.600 0.021 0.000 1.022 216 E CA 1.939 58.358 56.400 0.032 0.000 0.823 216 E CB -0.285 29.444 29.700 0.049 0.000 0.744 216 E HN 0.559 nan 8.360 nan 0.000 0.456 217 E N -0.141 120.092 120.200 0.055 0.000 2.108 217 E HA -0.215 4.134 4.350 -0.002 0.000 0.203 217 E C 1.833 178.401 176.600 -0.052 0.000 1.022 217 E CA 1.910 58.356 56.400 0.075 0.000 0.823 217 E CB -0.053 29.802 29.700 0.258 0.000 0.744 217 E HN 0.295 nan 8.360 nan 0.000 0.456 218 V N -1.753 118.047 119.914 -0.191 0.000 3.177 218 V HA 0.161 4.279 4.120 -0.002 0.000 0.342 218 V C 1.341 177.275 176.094 -0.267 0.000 1.379 218 V CA -0.211 61.843 62.300 -0.411 0.000 1.191 218 V CB 0.589 31.925 31.823 -0.813 0.000 1.167 218 V HN 0.086 nan 8.190 nan 0.000 0.471 219 M N 2.773 122.294 119.600 -0.132 0.000 2.080 219 M HA -0.003 4.476 4.480 -0.002 0.000 0.260 219 M C 2.042 178.285 176.300 -0.094 0.000 1.068 219 M CA 2.503 57.749 55.300 -0.090 0.000 1.109 219 M CB -1.010 31.568 32.600 -0.037 0.000 1.342 219 M HN 0.513 nan 8.290 nan 0.000 0.405 220 A N -1.126 121.645 122.820 -0.081 0.000 1.930 220 A HA -0.094 4.225 4.320 -0.002 0.000 0.215 220 A C 1.980 179.535 177.584 -0.050 0.000 1.176 220 A CA 1.561 53.566 52.037 -0.053 0.000 0.632 220 A CB -0.677 18.307 19.000 -0.027 0.000 0.819 220 A HN 0.595 nan 8.150 nan 0.000 0.445 221 E N -0.353 119.787 120.200 -0.100 0.000 2.347 221 E HA 0.064 4.412 4.350 -0.002 0.000 0.196 221 E C 0.078 176.726 176.600 0.079 0.000 1.008 221 E CA 0.069 56.463 56.400 -0.009 0.000 0.852 221 E CB -0.000 29.628 29.700 -0.119 0.000 0.783 221 E HN 0.385 nan 8.360 nan 0.000 0.505 222 V N 1.850 121.732 119.914 -0.054 0.000 2.775 222 V HA -0.030 4.088 4.120 -0.002 0.000 0.299 222 V C 0.796 176.912 176.094 0.036 0.000 1.062 222 V CA 0.317 62.629 62.300 0.021 0.000 1.063 222 V CB 1.308 33.112 31.823 -0.031 0.000 0.994 222 V HN 0.142 nan 8.190 nan 0.000 0.483 223 D N 1.831 122.267 120.400 0.059 0.000 2.716 223 D HA 0.202 4.841 4.640 -0.002 0.000 0.273 223 D C 0.042 176.358 176.300 0.026 0.000 1.024 223 D CA 0.621 54.627 54.000 0.011 0.000 0.944 223 D CB 0.984 41.771 40.800 -0.023 0.000 1.186 223 D HN 0.244 nan 8.370 nan 0.000 0.485 224 I N 2.345 122.961 120.570 0.076 0.000 2.410 224 I HA 0.214 4.383 4.170 -0.002 0.000 0.286 224 I C -0.780 175.434 176.117 0.162 0.000 1.009 224 I CA -0.771 60.593 61.300 0.106 0.000 1.111 224 I CB 2.092 40.159 38.000 0.111 0.000 1.262 224 I HN -0.091 nan 8.210 nan 0.000 0.443 225 L N 8.756 130.074 121.223 0.158 0.000 2.283 225 L HA 0.394 4.732 4.340 -0.002 0.000 0.281 225 L C -1.221 175.790 176.870 0.234 0.000 1.033 225 L CA -0.317 54.627 54.840 0.173 0.000 0.848 225 L CB 0.608 42.733 42.059 0.111 0.000 1.226 225 L HN 0.394 nan 8.230 nan 0.000 0.429 226 Y N 5.781 126.137 120.300 0.094 0.000 2.327 226 Y HA 0.545 5.093 4.550 -0.002 0.000 0.336 226 Y C -0.139 175.777 175.900 0.027 0.000 1.035 226 Y CA -0.333 57.806 58.100 0.065 0.000 1.165 226 Y CB 0.820 39.306 38.460 0.043 0.000 1.181 226 Y HN 0.523 nan 8.280 nan 0.000 0.494 227 M N 4.725 124.229 119.600 -0.160 0.000 2.598 227 M HA 0.501 4.980 4.480 -0.002 0.000 0.317 227 M C -0.695 175.288 176.300 -0.528 0.000 1.179 227 M CA -0.577 54.633 55.300 -0.150 0.000 0.936 227 M CB 2.190 34.800 32.600 0.015 0.000 1.713 227 M HN 0.650 nan 8.290 nan 0.000 0.460 228 T N -0.623 113.694 114.554 -0.394 0.000 2.883 228 T HA 0.623 4.971 4.350 -0.002 0.000 0.301 228 T C -0.580 173.995 174.700 -0.207 0.000 1.158 228 T CA -1.255 60.532 62.100 -0.521 0.000 1.007 228 T CB 1.981 70.708 68.868 -0.236 0.000 1.186 228 T HN 0.793 nan 8.240 nan 0.000 0.499 229 R N 0.176 120.621 120.500 -0.091 0.000 2.490 229 R HA 0.630 4.969 4.340 -0.002 0.000 0.278 229 R C -0.879 175.466 176.300 0.076 0.000 1.069 229 R CA -0.836 55.314 56.100 0.084 0.000 1.080 229 R CB 0.395 30.774 30.300 0.132 0.000 1.030 229 R HN 0.385 nan 8.270 nan 0.000 0.491 230 V N 3.758 123.763 119.914 0.152 0.000 2.356 230 V HA 0.017 4.136 4.120 -0.002 0.000 0.258 230 V C 0.306 176.436 176.094 0.061 0.000 1.065 230 V CA -0.343 62.066 62.300 0.180 0.000 0.935 230 V CB 0.818 32.883 31.823 0.403 0.000 1.061 230 V HN 0.698 nan 8.190 nan 0.000 0.484 231 Q N 4.573 124.370 119.800 -0.005 0.000 2.320 231 Q HA 0.007 4.345 4.340 -0.002 0.000 0.262 231 Q C 1.286 177.151 176.000 -0.224 0.000 1.225 231 Q CA 0.148 55.891 55.803 -0.100 0.000 0.916 231 Q CB 0.545 29.232 28.738 -0.085 0.000 1.417 231 Q HN 0.790 nan 8.270 nan 0.000 0.462 232 K N 2.488 122.609 120.400 -0.465 0.000 2.020 232 K HA -0.279 4.039 4.320 -0.002 0.000 0.212 232 K C 1.519 177.894 176.600 -0.375 0.000 1.050 232 K CA 1.939 57.742 56.287 -0.806 0.000 0.929 232 K CB -0.223 31.661 32.500 -1.027 0.000 0.714 232 K HN 0.592 nan 8.250 nan 0.000 0.443 233 E N 1.835 121.882 120.200 -0.255 0.000 2.197 233 E HA -0.279 4.070 4.350 -0.002 0.000 0.205 233 E C 1.062 177.580 176.600 -0.138 0.000 1.029 233 E CA 1.425 57.728 56.400 -0.162 0.000 0.828 233 E CB -0.547 29.074 29.700 -0.133 0.000 0.737 233 E HN 0.428 nan 8.360 nan 0.000 0.464 234 R N 0.931 121.339 120.500 -0.153 0.000 2.788 234 R HA 0.380 4.719 4.340 -0.002 0.000 0.264 234 R C -0.194 176.078 176.300 -0.046 0.000 1.267 234 R CA 0.056 56.078 56.100 -0.131 0.000 1.213 234 R CB -0.190 29.978 30.300 -0.220 0.000 1.256 234 R HN 0.135 nan 8.270 nan 0.000 0.556 235 L N -0.884 120.313 121.223 -0.044 0.000 2.671 235 L HA 0.260 4.599 4.340 -0.002 0.000 0.259 235 L C -1.200 175.686 176.870 0.026 0.000 1.021 235 L CA -1.184 53.671 54.840 0.025 0.000 0.871 235 L CB 2.650 44.752 42.059 0.073 0.000 1.472 235 L HN -0.079 nan 8.230 nan 0.000 0.410 236 D N 1.118 121.560 120.400 0.069 0.000 2.312 236 D HA 0.250 4.889 4.640 -0.002 0.000 0.252 236 D C -1.801 174.561 176.300 0.105 0.000 1.150 236 D CA -1.429 52.609 54.000 0.064 0.000 0.870 236 D CB 1.708 42.544 40.800 0.061 0.000 1.153 236 D HN 0.134 nan 8.370 nan 0.000 0.457 237 P HA -0.177 nan 4.420 nan 0.000 0.219 237 P C 0.475 177.859 177.300 0.141 0.000 1.145 237 P CA 1.108 64.283 63.100 0.124 0.000 0.813 237 P CB 0.289 32.031 31.700 0.070 0.000 0.771 238 S N -0.592 115.167 115.700 0.098 0.000 2.412 238 S HA -0.088 4.381 4.470 -0.002 0.000 0.223 238 S C 1.893 176.535 174.600 0.070 0.000 1.048 238 S CA 0.906 59.148 58.200 0.069 0.000 0.954 238 S CB -0.631 62.596 63.200 0.046 0.000 0.840 238 S HN 0.440 nan 8.310 nan 0.000 0.503 239 E N 0.795 121.049 120.200 0.091 0.000 2.150 239 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 239 E C 1.777 178.449 176.600 0.119 0.000 0.985 239 E CA 0.991 57.445 56.400 0.090 0.000 0.814 239 E CB -0.548 29.212 29.700 0.100 0.000 0.752 239 E HN 0.698 nan 8.360 nan 0.000 0.466 240 Y N 0.792 121.110 120.300 0.031 0.000 2.509 240 Y HA 0.028 4.576 4.550 -0.002 0.000 0.293 240 Y C 2.249 178.159 175.900 0.017 0.000 1.133 240 Y CA 0.905 59.027 58.100 0.036 0.000 1.283 240 Y CB 0.055 38.535 38.460 0.033 0.000 1.001 240 Y HN 0.211 nan 8.280 nan 0.000 0.555 241 A N 0.226 122.993 122.820 -0.088 0.000 1.975 241 A HA -0.098 4.221 4.320 -0.002 0.000 0.215 241 A C 1.756 179.237 177.584 -0.172 0.000 1.170 241 A CA 1.378 53.313 52.037 -0.170 0.000 0.656 241 A CB -0.610 18.360 19.000 -0.050 0.000 0.821 241 A HN 0.679 nan 8.150 nan 0.000 0.449 242 N N -0.198 118.437 118.700 -0.108 0.000 2.250 242 N HA -0.052 4.687 4.740 -0.002 0.000 0.181 242 N C 1.413 176.820 175.510 -0.172 0.000 1.017 242 N CA 1.095 54.081 53.050 -0.106 0.000 0.866 242 N CB -0.092 38.367 38.487 -0.047 0.000 0.985 242 N HN 0.205 nan 8.380 nan 0.000 0.429 243 V N 1.791 121.613 119.914 -0.154 0.000 2.453 243 V HA -0.200 3.919 4.120 -0.002 0.000 0.247 243 V C 2.355 178.238 176.094 -0.350 0.000 1.048 243 V CA 1.366 63.559 62.300 -0.179 0.000 1.049 243 V CB -0.475 31.392 31.823 0.074 0.000 0.672 243 V HN 0.285 nan 8.190 nan 0.000 0.457 244 K N 0.769 120.905 120.400 -0.440 0.000 1.975 244 K HA -0.289 4.030 4.320 -0.002 0.000 0.225 244 K C 2.228 178.629 176.600 -0.333 0.000 1.050 244 K CA 2.163 58.158 56.287 -0.486 0.000 0.992 244 K CB -0.642 31.470 32.500 -0.647 0.000 0.738 244 K HN 0.345 nan 8.250 nan 0.000 0.446 245 A N 1.234 123.882 122.820 -0.287 0.000 2.001 245 A HA -0.299 4.020 4.320 -0.002 0.000 0.224 245 A C 2.141 179.564 177.584 -0.269 0.000 1.203 245 A CA 2.151 54.057 52.037 -0.219 0.000 0.667 245 A CB -0.754 18.140 19.000 -0.178 0.000 0.823 245 A HN 0.573 nan 8.150 nan 0.000 0.473 246 Q N -1.580 117.941 119.800 -0.464 0.000 2.079 246 Q HA -0.086 4.253 4.340 -0.002 0.000 0.200 246 Q C 0.516 176.127 176.000 -0.648 0.000 0.974 246 Q CA 1.175 56.555 55.803 -0.705 0.000 0.840 246 Q CB -0.214 27.776 28.738 -1.245 0.000 0.898 246 Q HN 0.752 nan 8.270 nan 0.000 0.430 247 F N 0.123 120.067 119.950 -0.010 0.000 2.925 247 F HA 0.222 4.748 4.527 -0.003 0.000 0.302 247 F C 0.360 176.165 175.800 0.009 0.000 1.189 247 F CA -1.132 56.876 58.000 0.013 0.000 1.346 247 F CB 0.039 39.062 39.000 0.037 0.000 0.954 247 F HN -0.284 nan 8.300 nan 0.000 0.506 248 V N 0.077 120.036 119.914 0.075 0.000 2.483 248 V HA 0.663 4.782 4.120 -0.002 0.000 0.295 248 V C -0.687 175.433 176.094 0.043 0.000 1.035 248 V CA -1.115 61.219 62.300 0.055 0.000 0.896 248 V CB 2.134 33.962 31.823 0.008 0.000 0.986 248 V HN 0.161 nan 8.190 nan 0.000 0.447 249 L N 5.637 126.886 121.223 0.044 0.000 2.260 249 L HA 0.608 4.946 4.340 -0.002 0.000 0.289 249 L C 0.279 177.158 176.870 0.016 0.000 1.057 249 L CA 0.183 55.042 54.840 0.031 0.000 0.811 249 L CB 0.630 42.716 42.059 0.046 0.000 1.184 249 L HN 0.856 nan 8.230 nan 0.000 0.429 250 R N 2.851 123.350 120.500 -0.001 0.000 2.720 250 R HA 0.612 4.951 4.340 -0.002 0.000 0.272 250 R C 0.898 177.189 176.300 -0.015 0.000 0.991 250 R CA 0.083 56.179 56.100 -0.006 0.000 1.010 250 R CB 1.693 31.980 30.300 -0.022 0.000 1.141 250 R HN 0.820 nan 8.270 nan 0.000 0.494 251 A N 0.763 123.583 122.820 0.000 0.000 2.014 251 A HA -0.090 4.229 4.320 -0.002 0.000 0.218 251 A C 1.683 179.229 177.584 -0.062 0.000 1.163 251 A CA 1.340 53.377 52.037 -0.000 0.000 0.652 251 A CB -0.226 18.798 19.000 0.041 0.000 0.808 251 A HN 0.733 nan 8.150 nan 0.000 0.449 252 S N 0.926 116.574 115.700 -0.087 0.000 2.419 252 S HA -0.155 4.314 4.470 -0.002 0.000 0.235 252 S C 1.167 175.502 174.600 -0.442 0.000 1.019 252 S CA 1.435 59.530 58.200 -0.175 0.000 0.982 252 S CB -0.381 62.753 63.200 -0.109 0.000 0.789 252 S HN 0.631 nan 8.310 nan 0.000 0.490 253 D N 1.434 121.662 120.400 -0.287 0.000 2.312 253 D HA 0.052 4.691 4.640 -0.002 0.000 0.211 253 D C 1.502 177.632 176.300 -0.282 0.000 0.964 253 D CA 0.456 54.281 54.000 -0.293 0.000 0.877 253 D CB -0.286 40.438 40.800 -0.126 0.000 0.924 253 D HN 0.360 nan 8.370 nan 0.000 0.515 254 L N 0.697 121.783 121.223 -0.228 0.000 2.395 254 L HA -0.043 4.296 4.340 -0.002 0.000 0.218 254 L C 2.211 179.022 176.870 -0.098 0.000 1.130 254 L CA 0.418 55.146 54.840 -0.186 0.000 0.826 254 L CB -0.636 41.355 42.059 -0.113 0.000 0.941 254 L HN 0.305 nan 8.230 nan 0.000 0.451 255 H N -1.241 117.813 119.070 -0.028 0.000 2.492 255 H HA -0.164 4.391 4.556 -0.001 0.000 0.296 255 H C 1.302 176.620 175.328 -0.018 0.000 1.095 255 H CA 1.497 57.543 56.048 -0.003 0.000 1.281 255 H CB -0.309 29.458 29.762 0.009 0.000 1.374 255 H HN 0.500 nan 8.280 nan 0.000 0.545 256 N N 0.851 119.713 118.700 0.270 0.000 2.387 256 N HA 0.154 4.893 4.740 -0.002 0.000 0.176 256 N C 0.507 176.021 175.510 0.007 0.000 1.022 256 N CA 0.303 53.427 53.050 0.122 0.000 0.883 256 N CB 0.244 38.804 38.487 0.122 0.000 1.019 256 N HN 0.327 nan 8.380 nan 0.000 0.435 257 A N 2.359 125.123 122.820 -0.093 0.000 2.592 257 A HA -0.104 4.215 4.320 -0.002 0.000 0.250 257 A C -0.075 177.475 177.584 -0.057 0.000 1.017 257 A CA 0.431 52.356 52.037 -0.186 0.000 0.794 257 A CB -0.283 18.391 19.000 -0.544 0.000 0.917 257 A HN 0.320 nan 8.150 nan 0.000 0.515 258 K N 3.209 123.610 120.400 0.000 0.000 2.414 258 K HA 0.435 4.754 4.320 -0.002 0.000 0.272 258 K C 1.390 178.078 176.600 0.146 0.000 0.993 258 K CA 0.033 56.353 56.287 0.055 0.000 0.964 258 K CB 0.276 32.789 32.500 0.021 0.000 0.925 258 K HN 0.695 nan 8.250 nan 0.000 0.487 259 A N 2.995 125.896 122.820 0.135 0.000 1.935 259 A HA -0.368 3.950 4.320 -0.002 0.000 0.224 259 A C 1.889 179.494 177.584 0.034 0.000 1.324 259 A CA 2.548 54.639 52.037 0.090 0.000 0.686 259 A CB -1.144 17.860 19.000 0.008 0.000 0.837 259 A HN 1.063 nan 8.150 nan 0.000 0.481 260 N N -1.296 117.406 118.700 0.004 0.000 2.457 260 N HA -0.037 4.702 4.740 -0.002 0.000 0.180 260 N C 0.962 176.448 175.510 -0.041 0.000 1.050 260 N CA 0.597 53.612 53.050 -0.058 0.000 0.906 260 N CB -0.360 38.081 38.487 -0.078 0.000 0.968 260 N HN 0.509 nan 8.380 nan 0.000 0.445 261 M N 1.945 121.573 119.600 0.047 0.000 2.261 261 M HA 0.026 4.505 4.480 -0.002 0.000 0.350 261 M C -0.745 175.605 176.300 0.084 0.000 1.343 261 M CA 0.740 56.068 55.300 0.048 0.000 1.003 261 M CB 0.293 32.905 32.600 0.021 0.000 1.848 261 M HN -0.066 nan 8.290 nan 0.000 0.456 262 K N 4.563 124.972 120.400 0.016 0.000 2.378 262 K HA 0.546 4.864 4.320 -0.002 0.000 0.252 262 K C -1.434 175.236 176.600 0.116 0.000 0.931 262 K CA -0.663 55.635 56.287 0.018 0.000 0.794 262 K CB 2.125 34.516 32.500 -0.182 0.000 1.181 262 K HN 0.556 nan 8.250 nan 0.000 0.425 263 V N 4.699 124.728 119.914 0.193 0.000 2.318 263 V HA 0.384 4.502 4.120 -0.002 0.000 0.271 263 V C 0.311 176.580 176.094 0.291 0.000 1.030 263 V CA -0.830 61.602 62.300 0.220 0.000 0.844 263 V CB 0.344 32.309 31.823 0.238 0.000 1.015 263 V HN 0.479 nan 8.190 nan 0.000 0.460 264 L N 4.073 125.436 121.223 0.233 0.000 2.358 264 L HA 0.747 5.085 4.340 -0.002 0.000 0.268 264 L C -0.180 176.667 176.870 -0.038 0.000 1.032 264 L CA -0.663 54.291 54.840 0.190 0.000 0.805 264 L CB 1.418 43.629 42.059 0.254 0.000 1.253 264 L HN 0.618 nan 8.230 nan 0.000 0.452 265 H N 1.095 120.019 119.070 -0.244 0.000 3.154 265 H HA 0.179 4.734 4.556 -0.002 0.000 0.330 265 H C -2.601 172.565 175.328 -0.270 0.000 1.033 265 H CA -1.238 54.567 56.048 -0.405 0.000 1.393 265 H CB 2.789 32.350 29.762 -0.335 0.000 1.951 265 H HN 0.208 nan 8.280 nan 0.000 0.466 266 P HA -0.080 nan 4.420 nan 0.000 0.219 266 P C -0.033 177.380 177.300 0.187 0.000 1.144 266 P CA 0.933 64.061 63.100 0.047 0.000 0.806 266 P CB 0.202 31.906 31.700 0.006 0.000 0.771 267 L N -3.797 117.676 121.223 0.418 0.000 0.585 267 L HA -0.094 4.245 4.340 -0.002 0.000 0.356 267 L C -2.211 174.761 176.870 0.170 0.000 1.004 267 L CA -0.993 53.947 54.840 0.166 0.000 1.223 267 L CB -1.282 40.837 42.059 0.100 0.000 0.012 267 L HN 0.035 nan 8.230 nan 0.000 0.091 268 P HA 0.275 nan 4.420 nan 0.000 0.276 268 P C -1.142 176.113 177.300 -0.074 0.000 1.230 268 P CA -0.439 62.673 63.100 0.019 0.000 0.776 268 P CB 1.136 32.859 31.700 0.038 0.000 0.888 269 R N 1.563 121.842 120.500 -0.368 0.000 2.596 269 R HA 0.670 5.009 4.340 -0.002 0.000 0.267 269 R C 0.094 176.295 176.300 -0.165 0.000 1.026 269 R CA -0.667 55.160 56.100 -0.456 0.000 1.087 269 R CB 0.135 29.927 30.300 -0.847 0.000 1.132 269 R HN 0.238 nan 8.270 nan 0.000 0.531 270 V N -0.966 118.899 119.914 -0.082 0.000 5.538 270 V HA 0.064 4.183 4.120 -0.002 0.000 0.108 270 V C 0.803 176.895 176.094 -0.003 0.000 1.027 270 V CA 0.648 62.935 62.300 -0.021 0.000 1.178 270 V CB -0.362 31.474 31.823 0.021 0.000 1.799 270 V HN 0.876 nan 8.190 nan 0.000 0.592 271 D N 0.249 120.674 120.400 0.042 0.000 2.162 271 D HA -0.135 4.504 4.640 -0.002 0.000 0.203 271 D C 2.021 178.341 176.300 0.034 0.000 0.967 271 D CA 1.250 55.281 54.000 0.051 0.000 0.840 271 D CB 0.183 41.049 40.800 0.110 0.000 0.972 271 D HN 0.594 nan 8.370 nan 0.000 0.482 272 E N 0.475 120.706 120.200 0.051 0.000 2.118 272 E HA -0.163 4.185 4.350 -0.002 0.000 0.195 272 E C 0.449 177.051 176.600 0.004 0.000 0.992 272 E CA 0.840 57.273 56.400 0.056 0.000 0.804 272 E CB -0.107 29.663 29.700 0.118 0.000 0.741 272 E HN 0.403 nan 8.360 nan 0.000 0.458 273 I N 1.275 121.799 120.570 -0.077 0.000 2.439 273 I HA 0.366 4.534 4.170 -0.002 0.000 0.285 273 I C -0.057 176.015 176.117 -0.075 0.000 1.021 273 I CA -0.867 60.368 61.300 -0.109 0.000 1.091 273 I CB 1.884 39.702 38.000 -0.304 0.000 1.242 273 I HN 0.040 nan 8.210 nan 0.000 0.439 274 A N 4.039 126.853 122.820 -0.010 0.000 2.313 274 A HA 0.349 4.668 4.320 -0.002 0.000 0.261 274 A C 1.221 178.838 177.584 0.056 0.000 1.090 274 A CA -0.141 51.906 52.037 0.016 0.000 0.807 274 A CB 0.226 19.238 19.000 0.020 0.000 1.055 274 A HN 0.781 nan 8.150 nan 0.000 0.492 275 T N 0.531 115.122 114.554 0.062 0.000 2.881 275 T HA -0.108 4.240 4.350 -0.002 0.000 0.270 275 T C 1.044 175.802 174.700 0.096 0.000 1.068 275 T CA 1.869 64.025 62.100 0.093 0.000 1.131 275 T CB -0.369 68.542 68.868 0.072 0.000 0.871 275 T HN 0.698 nan 8.240 nan 0.000 0.479 276 D N 1.106 121.550 120.400 0.073 0.000 2.123 276 D HA -0.085 4.554 4.640 -0.002 0.000 0.196 276 D C 2.197 178.551 176.300 0.090 0.000 0.992 276 D CA 0.720 54.760 54.000 0.067 0.000 0.833 276 D CB -0.589 40.239 40.800 0.047 0.000 0.954 276 D HN 0.241 nan 8.370 nan 0.000 0.455 277 V N 1.098 121.080 119.914 0.114 0.000 2.407 277 V HA -0.228 3.891 4.120 -0.002 0.000 0.248 277 V C 1.742 177.935 176.094 0.164 0.000 1.055 277 V CA 1.628 64.021 62.300 0.154 0.000 1.049 277 V CB -0.566 31.378 31.823 0.201 0.000 0.662 277 V HN 0.050 nan 8.190 nan 0.000 0.455 278 D N 0.548 121.070 120.400 0.202 0.000 2.157 278 D HA -0.217 4.422 4.640 -0.002 0.000 0.191 278 D C 2.149 178.475 176.300 0.045 0.000 1.004 278 D CA 1.555 55.640 54.000 0.141 0.000 0.854 278 D CB -0.246 40.684 40.800 0.216 0.000 0.936 278 D HN 0.414 nan 8.370 nan 0.000 0.446 279 K N -0.182 120.258 120.400 0.066 0.000 2.366 279 K HA 0.051 4.370 4.320 -0.002 0.000 0.198 279 K C 0.671 177.299 176.600 0.047 0.000 1.044 279 K CA 0.316 56.631 56.287 0.047 0.000 0.973 279 K CB -0.014 32.514 32.500 0.048 0.000 0.767 279 K HN 0.258 nan 8.250 nan 0.000 0.475 280 T N -0.630 113.967 114.554 0.071 0.000 2.913 280 T HA 0.131 4.479 4.350 -0.002 0.000 0.297 280 T C -1.603 173.135 174.700 0.064 0.000 1.029 280 T CA -1.730 60.424 62.100 0.090 0.000 1.104 280 T CB 1.071 70.046 68.868 0.179 0.000 0.964 280 T HN -0.101 nan 8.240 nan 0.000 0.532 281 P HA -0.131 nan 4.420 nan 0.000 0.225 281 P C 1.041 178.336 177.300 -0.008 0.000 1.148 281 P CA 1.085 64.168 63.100 -0.030 0.000 0.779 281 P CB -0.073 31.529 31.700 -0.164 0.000 0.780 282 H N 0.078 119.202 119.070 0.089 0.000 2.524 282 H HA 0.200 4.754 4.556 -0.003 0.000 0.282 282 H C 0.959 176.371 175.328 0.139 0.000 1.016 282 H CA 0.340 56.429 56.048 0.068 0.000 1.270 282 H CB -0.191 29.600 29.762 0.048 0.000 1.394 282 H HN 0.123 nan 8.280 nan 0.000 0.568 283 A N 0.591 123.555 122.820 0.240 0.000 2.404 283 A HA 0.064 4.383 4.320 -0.002 0.000 0.273 283 A C 0.351 178.003 177.584 0.114 0.000 1.144 283 A CA -0.279 51.784 52.037 0.044 0.000 0.806 283 A CB -0.122 18.757 19.000 -0.202 0.000 1.080 283 A HN 0.617 nan 8.150 nan 0.000 0.509 284 W N 2.749 123.843 121.300 -0.343 0.000 2.324 284 W HA 0.037 4.696 4.660 -0.001 0.000 0.316 284 W C 0.527 176.924 176.519 -0.205 0.000 0.927 284 W CA 0.066 57.273 57.345 -0.229 0.000 1.438 284 W CB 0.219 29.648 29.460 -0.052 0.000 1.085 284 W HN 1.112 nan 8.180 nan 0.000 0.532 285 Y N -0.891 119.315 120.300 -0.157 0.000 2.069 285 Y HA -0.318 4.231 4.550 -0.002 0.000 0.278 285 Y C 2.013 177.744 175.900 -0.281 0.000 1.175 285 Y CA 1.665 59.588 58.100 -0.294 0.000 1.134 285 Y CB -1.732 36.380 38.460 -0.580 0.000 0.965 285 Y HN -0.269 nan 8.280 nan 0.000 0.498 286 F N 0.457 120.353 119.950 -0.089 0.000 2.171 286 F HA -0.162 4.363 4.527 -0.002 0.000 0.300 286 F C 2.432 178.113 175.800 -0.197 0.000 1.090 286 F CA 1.031 58.965 58.000 -0.110 0.000 1.293 286 F CB -1.182 37.741 39.000 -0.127 0.000 1.013 286 F HN 0.073 nan 8.300 nan 0.000 0.486 287 Q N 0.138 119.751 119.800 -0.312 0.000 2.050 287 Q HA -0.229 4.110 4.340 -0.002 0.000 0.202 287 Q C 2.331 178.285 176.000 -0.077 0.000 0.980 287 Q CA 1.772 57.334 55.803 -0.402 0.000 0.840 287 Q CB -0.626 27.367 28.738 -1.242 0.000 0.898 287 Q HN 0.492 nan 8.270 nan 0.000 0.424 288 Q N -0.424 119.374 119.800 -0.004 0.000 2.133 288 Q HA -0.271 4.067 4.340 -0.002 0.000 0.208 288 Q C 1.816 177.900 176.000 0.141 0.000 0.991 288 Q CA 1.741 57.648 55.803 0.173 0.000 0.867 288 Q CB -0.218 28.643 28.738 0.204 0.000 0.911 288 Q HN 0.435 nan 8.270 nan 0.000 0.417 289 A N 0.238 123.126 122.820 0.113 0.000 1.898 289 A HA -0.088 4.231 4.320 -0.002 0.000 0.216 289 A C 2.280 179.890 177.584 0.044 0.000 1.181 289 A CA 1.550 53.646 52.037 0.099 0.000 0.620 289 A CB -1.253 17.833 19.000 0.145 0.000 0.819 289 A HN 0.610 nan 8.150 nan 0.000 0.442 290 G N 0.033 108.859 108.800 0.043 0.000 2.440 290 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.218 290 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.218 290 G C 1.303 176.194 174.900 -0.014 0.000 1.154 290 G CA 1.054 46.159 45.100 0.009 0.000 0.767 290 G HN 0.515 nan 8.290 nan 0.000 0.552 291 N N 1.181 119.956 118.700 0.124 0.000 2.520 291 N HA -0.046 4.692 4.740 -0.002 0.000 0.185 291 N C 2.215 177.723 175.510 -0.003 0.000 1.068 291 N CA 0.884 54.060 53.050 0.210 0.000 0.911 291 N CB -0.425 38.349 38.487 0.477 0.000 0.961 291 N HN 0.319 nan 8.380 nan 0.000 0.446 292 G N 1.110 109.882 108.800 -0.047 0.000 2.448 292 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.219 292 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.219 292 G C 1.479 176.225 174.900 -0.258 0.000 1.127 292 G CA 0.228 45.262 45.100 -0.110 0.000 0.766 292 G HN 0.182 nan 8.290 nan 0.000 0.552 293 I N 0.591 120.936 120.570 -0.375 0.000 2.113 293 I HA -0.082 4.087 4.170 -0.002 0.000 0.238 293 I C 2.559 178.281 176.117 -0.658 0.000 1.070 293 I CA 1.083 62.037 61.300 -0.578 0.000 1.332 293 I CB -1.353 36.171 38.000 -0.793 0.000 1.044 293 I HN 0.115 nan 8.210 nan 0.000 0.402 294 F N 1.294 121.139 119.950 -0.175 0.000 2.186 294 F HA -0.047 4.478 4.527 -0.002 0.000 0.299 294 F C 2.622 178.209 175.800 -0.355 0.000 1.090 294 F CA 0.990 58.832 58.000 -0.263 0.000 1.307 294 F CB -1.409 37.399 39.000 -0.320 0.000 1.019 294 F HN 0.026 nan 8.300 nan 0.000 0.489 295 A N 0.145 122.770 122.820 -0.324 0.000 1.969 295 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 295 A C 2.362 179.818 177.584 -0.214 0.000 1.169 295 A CA 1.267 53.134 52.037 -0.283 0.000 0.635 295 A CB -0.552 18.319 19.000 -0.214 0.000 0.810 295 A HN 0.298 nan 8.150 nan 0.000 0.445 296 R N -0.425 119.907 120.500 -0.280 0.000 2.075 296 R HA -0.115 4.224 4.340 -0.002 0.000 0.226 296 R C 2.377 178.548 176.300 -0.215 0.000 1.114 296 R CA 1.566 57.452 56.100 -0.357 0.000 0.972 296 R CB -0.276 29.672 30.300 -0.586 0.000 0.869 296 R HN 0.832 nan 8.270 nan 0.000 0.437 297 Q N -0.121 119.589 119.800 -0.150 0.000 2.311 297 Q HA 0.102 4.441 4.340 -0.002 0.000 0.203 297 Q C 1.899 177.892 176.000 -0.011 0.000 0.954 297 Q CA 0.968 56.742 55.803 -0.048 0.000 0.885 297 Q CB -0.029 28.702 28.738 -0.012 0.000 0.963 297 Q HN 0.203 nan 8.270 nan 0.000 0.471 298 A N 1.629 124.429 122.820 -0.032 0.000 1.858 298 A HA -0.172 4.146 4.320 -0.002 0.000 0.216 298 A C 2.068 179.658 177.584 0.010 0.000 1.190 298 A CA 1.237 53.269 52.037 -0.009 0.000 0.617 298 A CB -0.672 18.301 19.000 -0.044 0.000 0.827 298 A HN 0.329 nan 8.150 nan 0.000 0.443 299 L N -0.205 121.014 121.223 -0.006 0.000 1.989 299 L HA -0.144 4.195 4.340 -0.002 0.000 0.211 299 L C 2.472 179.378 176.870 0.060 0.000 1.071 299 L CA 1.742 56.601 54.840 0.031 0.000 0.749 299 L CB -0.677 41.396 42.059 0.024 0.000 0.890 299 L HN 0.434 nan 8.230 nan 0.000 0.431 300 L N -1.225 120.035 121.223 0.063 0.000 2.043 300 L HA -0.276 4.063 4.340 -0.002 0.000 0.212 300 L C 2.556 179.474 176.870 0.080 0.000 1.075 300 L CA 1.342 56.238 54.840 0.093 0.000 0.752 300 L CB -0.749 41.372 42.059 0.102 0.000 0.891 300 L HN 0.411 nan 8.230 nan 0.000 0.432 301 A N 0.136 122.996 122.820 0.065 0.000 1.841 301 A HA -0.174 4.144 4.320 -0.002 0.000 0.214 301 A C 2.182 179.822 177.584 0.094 0.000 1.195 301 A CA 1.405 53.484 52.037 0.071 0.000 0.611 301 A CB -0.770 18.264 19.000 0.056 0.000 0.835 301 A HN 0.339 nan 8.150 nan 0.000 0.443 302 L N -0.294 120.982 121.223 0.089 0.000 2.013 302 L HA -0.218 4.121 4.340 -0.002 0.000 0.212 302 L C 2.551 179.515 176.870 0.156 0.000 1.073 302 L CA 1.470 56.379 54.840 0.116 0.000 0.753 302 L CB -0.880 41.234 42.059 0.092 0.000 0.890 302 L HN 0.269 nan 8.230 nan 0.000 0.432 303 V N -0.011 119.963 119.914 0.101 0.000 2.220 303 V HA -0.297 3.822 4.120 -0.002 0.000 0.246 303 V C 2.161 178.273 176.094 0.030 0.000 1.049 303 V CA 1.865 64.194 62.300 0.048 0.000 1.003 303 V CB -0.497 31.352 31.823 0.043 0.000 0.634 303 V HN 0.360 nan 8.190 nan 0.000 0.444 304 L N -0.094 121.175 121.223 0.076 0.000 2.599 304 L HA 0.112 4.451 4.340 -0.002 0.000 0.230 304 L C 0.694 177.698 176.870 0.223 0.000 1.141 304 L CA 0.357 55.255 54.840 0.096 0.000 0.877 304 L CB -0.237 41.870 42.059 0.081 0.000 1.009 304 L HN 0.366 nan 8.230 nan 0.000 0.447 305 N N -0.121 118.746 118.700 0.279 0.000 2.354 305 N HA 0.160 4.899 4.740 -0.002 0.000 0.287 305 N C 0.586 176.196 175.510 0.166 0.000 1.016 305 N CA -0.225 52.957 53.050 0.221 0.000 0.871 305 N CB 2.105 40.656 38.487 0.107 0.000 1.299 305 N HN -0.026 nan 8.380 nan 0.000 0.482 306 R N 1.643 122.031 120.500 -0.187 0.000 2.096 306 R HA -0.029 4.309 4.340 -0.002 0.000 0.229 306 R C -0.328 175.789 176.300 -0.305 0.000 1.134 306 R CA 1.313 56.966 56.100 -0.745 0.000 0.917 306 R CB 0.067 29.926 30.300 -0.735 0.000 0.832 306 R HN 0.600 nan 8.270 nan 0.000 0.430 307 D N 1.010 121.308 120.400 -0.171 0.000 2.255 307 D HA 0.124 4.762 4.640 -0.002 0.000 0.249 307 D C -0.349 175.930 176.300 -0.034 0.000 1.078 307 D CA -0.157 53.790 54.000 -0.088 0.000 0.896 307 D CB 1.448 42.206 40.800 -0.070 0.000 1.194 307 D HN 0.256 nan 8.370 nan 0.000 0.429 308 L N -0.416 120.799 121.223 -0.014 0.000 2.556 308 L HA 0.294 4.632 4.340 -0.002 0.000 0.245 308 L C 0.245 177.120 176.870 0.008 0.000 1.174 308 L CA -0.961 53.885 54.840 0.010 0.000 1.117 308 L CB -0.013 42.059 42.059 0.022 0.000 1.409 308 L HN -0.006 nan 8.230 nan 0.000 0.411 309 V N 0.804 120.721 119.914 0.004 0.000 2.242 309 V HA 0.519 4.637 4.120 -0.002 0.000 0.242 309 V C -0.086 176.014 176.094 0.009 0.000 1.240 309 V CA -0.082 62.221 62.300 0.004 0.000 1.211 309 V CB -0.170 31.652 31.823 -0.001 0.000 1.338 309 V HN 0.649 nan 8.190 nan 0.000 0.499 310 L N 0.000 121.230 121.223 0.011 0.000 2.949 310 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 310 L CA 0.000 54.847 54.840 0.012 0.000 0.813 310 L CB 0.000 42.069 42.059 0.016 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502