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 1tth_1_C DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFA 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 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 51.977 52.037 -0.100 0.000 0.836 1 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 2 N N 0.459 119.165 118.700 0.009 0.000 2.477 2 N HA 0.692 5.432 4.740 -0.000 0.000 0.284 2 N C -2.234 173.325 175.510 0.083 0.000 1.182 2 N CA -1.613 51.465 53.050 0.047 0.000 0.949 2 N CB 1.078 39.597 38.487 0.053 0.000 1.204 2 N HN 0.141 nan 8.380 nan 0.000 0.526 3 P HA -0.027 nan 4.420 nan 0.000 0.225 3 P C 0.521 177.862 177.300 0.068 0.000 1.148 3 P CA 0.998 64.134 63.100 0.059 0.000 0.779 3 P CB 0.222 31.949 31.700 0.044 0.000 0.780 4 L N -3.779 117.496 121.223 0.086 0.000 2.590 4 L HA 0.145 4.485 4.340 -0.000 0.000 0.227 4 L C 0.791 177.711 176.870 0.083 0.000 1.099 4 L CA -0.494 54.389 54.840 0.073 0.000 0.872 4 L CB -0.465 41.639 42.059 0.074 0.000 1.088 4 L HN -0.071 nan 8.230 nan 0.000 0.479 5 Y N 3.155 123.455 120.300 -0.001 0.000 2.802 5 Y HA -0.149 4.401 4.550 -0.000 0.000 0.333 5 Y C 0.907 176.790 175.900 -0.029 0.000 1.244 5 Y CA 0.170 58.266 58.100 -0.007 0.000 1.558 5 Y CB 0.139 38.597 38.460 -0.003 0.000 1.233 5 Y HN 0.197 nan 8.280 nan 0.000 0.547 6 Q N 1.335 120.778 119.800 -0.595 0.000 2.374 6 Q HA -0.235 4.105 4.340 -0.000 0.000 0.218 6 Q C -0.434 175.346 176.000 -0.366 0.000 0.691 6 Q CA 1.036 56.500 55.803 -0.565 0.000 1.340 6 Q CB -1.300 27.042 28.738 -0.659 0.000 1.498 6 Q HN 0.600 nan 8.270 nan 0.000 0.739 7 K N 1.041 121.299 120.400 -0.236 0.000 2.126 7 K HA 0.340 4.660 4.320 -0.000 0.000 0.257 7 K C 0.003 176.479 176.600 -0.207 0.000 1.007 7 K CA -0.253 55.909 56.287 -0.209 0.000 0.928 7 K CB 0.381 32.840 32.500 -0.067 0.000 1.013 7 K HN 0.080 nan 8.250 nan 0.000 0.473 8 H N 2.416 121.476 119.070 -0.017 0.000 2.562 8 H HA 0.209 4.765 4.556 -0.000 0.000 0.314 8 H C -0.141 175.196 175.328 0.015 0.000 1.079 8 H CA -0.361 55.683 56.048 -0.007 0.000 1.349 8 H CB 0.493 30.247 29.762 -0.013 0.000 1.432 8 H HN 0.217 nan 8.280 nan 0.000 0.479 9 I N 5.674 126.337 120.570 0.154 0.000 2.313 9 I HA 0.002 4.172 4.170 -0.000 0.000 0.286 9 I C 0.780 176.963 176.117 0.110 0.000 1.091 9 I CA -0.181 61.193 61.300 0.123 0.000 1.216 9 I CB 0.064 38.140 38.000 0.127 0.000 1.434 9 I HN 0.448 nan 8.210 nan 0.000 0.487 10 I N 2.327 122.952 120.570 0.093 0.000 3.136 10 I HA 0.118 4.288 4.170 -0.000 0.000 0.262 10 I C 1.108 177.265 176.117 0.067 0.000 1.132 10 I CA 0.756 62.092 61.300 0.060 0.000 1.450 10 I CB -0.272 37.745 38.000 0.028 0.000 1.315 10 I HN 0.462 nan 8.210 nan 0.000 0.460 11 S N -0.069 115.672 115.700 0.069 0.000 2.526 11 S HA 0.465 4.935 4.470 -0.000 0.000 0.293 11 S C 0.648 175.296 174.600 0.079 0.000 1.092 11 S CA -0.498 57.745 58.200 0.072 0.000 0.980 11 S CB 1.499 64.731 63.200 0.052 0.000 1.048 11 S HN 0.074 nan 8.310 nan 0.000 0.483 12 I N 4.549 125.173 120.570 0.090 0.000 2.423 12 I HA -0.117 4.053 4.170 -0.000 0.000 0.254 12 I C 2.255 178.415 176.117 0.072 0.000 1.151 12 I CA 1.231 62.584 61.300 0.090 0.000 1.421 12 I CB -0.290 37.767 38.000 0.096 0.000 1.079 12 I HN 0.786 nan 8.210 nan 0.000 0.431 13 N N 0.116 118.852 118.700 0.061 0.000 2.520 13 N HA -0.152 4.588 4.740 -0.000 0.000 0.185 13 N C 0.517 176.050 175.510 0.038 0.000 1.068 13 N CA 0.665 53.742 53.050 0.045 0.000 0.911 13 N CB 0.086 38.596 38.487 0.038 0.000 0.961 13 N HN 0.366 nan 8.380 nan 0.000 0.446 14 D N 0.137 120.564 120.400 0.044 0.000 2.349 14 D HA 0.111 4.751 4.640 -0.000 0.000 0.214 14 D C 0.021 176.346 176.300 0.042 0.000 1.063 14 D CA 0.324 54.348 54.000 0.039 0.000 0.847 14 D CB 0.632 41.459 40.800 0.044 0.000 0.933 14 D HN 0.243 nan 8.370 nan 0.000 0.513 15 L N -0.078 121.175 121.223 0.049 0.000 2.323 15 L HA 0.404 4.744 4.340 -0.000 0.000 0.265 15 L C 0.532 177.425 176.870 0.039 0.000 1.012 15 L CA -0.933 53.937 54.840 0.049 0.000 0.820 15 L CB 1.925 44.025 42.059 0.068 0.000 1.334 15 L HN -0.241 nan 8.230 nan 0.000 0.427 16 S N -0.330 115.385 115.700 0.026 0.000 2.722 16 S HA 0.479 4.949 4.470 -0.000 0.000 0.292 16 S C 0.876 175.466 174.600 -0.016 0.000 1.135 16 S CA -0.742 57.456 58.200 -0.005 0.000 1.003 16 S CB 1.824 65.016 63.200 -0.014 0.000 1.067 16 S HN 0.662 nan 8.310 nan 0.000 0.546 17 R N 0.530 120.968 120.500 -0.105 0.000 2.112 17 R HA -0.149 4.191 4.340 -0.000 0.000 0.242 17 R C 1.317 177.589 176.300 -0.047 0.000 1.137 17 R CA 2.437 58.417 56.100 -0.200 0.000 0.944 17 R CB -0.857 29.194 30.300 -0.415 0.000 0.857 17 R HN 0.763 nan 8.270 nan 0.000 0.435 18 D N 0.281 120.658 120.400 -0.037 0.000 2.182 18 D HA -0.154 4.486 4.640 -0.000 0.000 0.201 18 D C 1.431 177.755 176.300 0.039 0.000 0.986 18 D CA 1.064 55.068 54.000 0.007 0.000 0.847 18 D CB -0.281 40.519 40.800 -0.000 0.000 0.942 18 D HN 0.253 nan 8.370 nan 0.000 0.467 19 D N 0.584 121.008 120.400 0.039 0.000 2.097 19 D HA -0.063 4.577 4.640 -0.000 0.000 0.197 19 D C 2.486 178.838 176.300 0.087 0.000 0.984 19 D CA 0.362 54.398 54.000 0.059 0.000 0.826 19 D CB -0.216 40.617 40.800 0.054 0.000 0.973 19 D HN 0.234 nan 8.370 nan 0.000 0.460 20 L N 0.606 121.896 121.223 0.112 0.000 1.955 20 L HA -0.201 4.139 4.340 -0.000 0.000 0.213 20 L C 2.152 179.124 176.870 0.171 0.000 1.072 20 L CA 1.349 56.290 54.840 0.168 0.000 0.755 20 L CB -0.877 41.344 42.059 0.270 0.000 0.888 20 L HN 0.003 nan 8.230 nan 0.000 0.432 21 N N -0.142 118.670 118.700 0.187 0.000 2.096 21 N HA -0.272 4.468 4.740 -0.000 0.000 0.195 21 N C 1.737 177.320 175.510 0.121 0.000 1.017 21 N CA 1.306 54.458 53.050 0.169 0.000 0.870 21 N CB -0.195 38.376 38.487 0.141 0.000 1.024 21 N HN 0.166 nan 8.380 nan 0.000 0.434 22 L N 0.896 122.176 121.223 0.095 0.000 1.971 22 L HA -0.161 4.179 4.340 -0.000 0.000 0.215 22 L C 1.940 178.854 176.870 0.075 0.000 1.072 22 L CA 1.606 56.491 54.840 0.075 0.000 0.758 22 L CB -0.836 41.262 42.059 0.065 0.000 0.889 22 L HN 0.004 nan 8.230 nan 0.000 0.433 23 V N -0.121 119.841 119.914 0.081 0.000 2.295 23 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 23 V C 2.658 178.785 176.094 0.055 0.000 1.049 23 V CA 2.057 64.395 62.300 0.063 0.000 1.024 23 V CB -0.713 31.153 31.823 0.071 0.000 0.648 23 V HN 0.485 nan 8.190 nan 0.000 0.447 24 L N 0.192 121.481 121.223 0.110 0.000 2.083 24 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 24 L C 2.766 179.728 176.870 0.153 0.000 1.083 24 L CA 1.560 56.502 54.840 0.171 0.000 0.752 24 L CB -0.931 41.284 42.059 0.260 0.000 0.899 24 L HN 0.377 nan 8.230 nan 0.000 0.433 25 A N 0.132 123.023 122.820 0.117 0.000 1.902 25 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 25 A C 2.390 180.009 177.584 0.058 0.000 1.181 25 A CA 2.303 54.396 52.037 0.093 0.000 0.623 25 A CB -0.911 18.135 19.000 0.077 0.000 0.818 25 A HN 0.420 nan 8.150 nan 0.000 0.443 26 T N 0.565 115.141 114.554 0.037 0.000 2.746 26 T HA -0.017 4.333 4.350 -0.000 0.000 0.267 26 T C 2.214 176.901 174.700 -0.021 0.000 1.039 26 T CA 1.545 63.654 62.100 0.015 0.000 1.142 26 T CB -0.601 68.278 68.868 0.019 0.000 0.866 26 T HN 0.611 nan 8.240 nan 0.000 0.444 27 A N 1.923 124.698 122.820 -0.076 0.000 1.903 27 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 27 A C 2.712 180.181 177.584 -0.193 0.000 1.191 27 A CA 2.236 54.127 52.037 -0.243 0.000 0.638 27 A CB -1.351 17.289 19.000 -0.600 0.000 0.823 27 A HN 0.555 nan 8.150 nan 0.000 0.451 28 A N -0.453 122.369 122.820 0.003 0.000 1.883 28 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 28 A C 2.156 179.749 177.584 0.014 0.000 1.186 28 A CA 1.875 53.986 52.037 0.123 0.000 0.624 28 A CB -0.427 18.677 19.000 0.173 0.000 0.822 28 A HN 0.485 nan 8.150 nan 0.000 0.444 29 K N -0.436 119.969 120.400 0.008 0.000 2.026 29 K HA -0.039 4.281 4.320 -0.000 0.000 0.208 29 K C 1.967 178.556 176.600 -0.018 0.000 1.048 29 K CA 1.266 57.553 56.287 -0.000 0.000 0.929 29 K CB -0.605 31.902 32.500 0.011 0.000 0.713 29 K HN 0.489 nan 8.250 nan 0.000 0.439 30 L N 1.373 122.584 121.223 -0.020 0.000 2.131 30 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 30 L C 2.599 179.447 176.870 -0.038 0.000 1.092 30 L CA 1.139 55.977 54.840 -0.003 0.000 0.759 30 L CB -0.298 41.779 42.059 0.030 0.000 0.903 30 L HN 0.183 nan 8.230 nan 0.000 0.435 31 K N -0.022 120.272 120.400 -0.176 0.000 2.362 31 K HA -0.139 4.181 4.320 -0.000 0.000 0.200 31 K C 1.712 178.184 176.600 -0.213 0.000 1.046 31 K CA 1.182 57.202 56.287 -0.446 0.000 0.952 31 K CB 0.116 32.116 32.500 -0.834 0.000 0.753 31 K HN 0.322 nan 8.250 nan 0.000 0.466 32 A N 0.147 122.905 122.820 -0.103 0.000 1.999 32 A HA 0.107 4.427 4.320 -0.000 0.000 0.200 32 A C 0.392 177.966 177.584 -0.016 0.000 1.363 32 A CA 0.020 52.028 52.037 -0.049 0.000 0.844 32 A CB 0.185 19.163 19.000 -0.037 0.000 0.954 32 A HN 0.282 nan 8.150 nan 0.000 0.481 33 N N 1.007 119.701 118.700 -0.010 0.000 2.706 33 N HA 0.443 5.183 4.740 -0.000 0.000 0.240 33 N C -3.289 172.230 175.510 0.015 0.000 1.039 33 N CA -2.068 50.985 53.050 0.005 0.000 0.888 33 N CB 1.375 39.865 38.487 0.005 0.000 1.128 33 N HN 0.007 nan 8.380 nan 0.000 0.512 34 P HA 0.170 nan 4.420 nan 0.000 0.275 34 P C -0.975 176.344 177.300 0.033 0.000 1.228 34 P CA -0.147 62.978 63.100 0.041 0.000 0.786 34 P CB 0.643 32.373 31.700 0.049 0.000 0.927 35 Q N 3.184 123.006 119.800 0.037 0.000 2.700 35 Q HA 0.193 4.533 4.340 -0.000 0.000 0.249 35 Q C -1.850 174.166 176.000 0.027 0.000 1.033 35 Q CA -1.744 54.076 55.803 0.028 0.000 0.804 35 Q CB 1.049 29.803 28.738 0.026 0.000 1.164 35 Q HN 0.360 nan 8.270 nan 0.000 0.500 36 P HA -0.186 nan 4.420 nan 0.000 0.217 36 P C 0.244 177.552 177.300 0.013 0.000 1.148 36 P CA 1.450 64.563 63.100 0.023 0.000 0.834 36 P CB 0.548 32.258 31.700 0.017 0.000 0.783 37 E N -2.230 117.971 120.200 0.002 0.000 2.693 37 E HA 0.094 4.444 4.350 -0.000 0.000 0.214 37 E C 1.294 177.885 176.600 -0.016 0.000 0.990 37 E CA -0.416 55.973 56.400 -0.019 0.000 1.047 37 E CB -0.210 29.468 29.700 -0.036 0.000 1.039 37 E HN -0.088 nan 8.360 nan 0.000 0.475 38 L N 0.411 121.637 121.223 0.005 0.000 2.043 38 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 38 L C 1.287 178.170 176.870 0.022 0.000 1.075 38 L CA 1.962 56.812 54.840 0.017 0.000 0.752 38 L CB -0.042 42.034 42.059 0.028 0.000 0.891 38 L HN 0.273 nan 8.230 nan 0.000 0.432 39 L N -0.999 120.236 121.223 0.020 0.000 2.910 39 L HA 0.128 4.468 4.340 -0.000 0.000 0.252 39 L C 0.784 177.664 176.870 0.016 0.000 1.195 39 L CA -0.279 54.580 54.840 0.031 0.000 1.003 39 L CB -0.025 42.056 42.059 0.037 0.000 1.328 39 L HN 0.099 nan 8.230 nan 0.000 0.540 40 K N 0.417 120.800 120.400 -0.029 0.000 2.527 40 K HA -0.112 4.207 4.320 -0.000 0.000 0.278 40 K C 0.276 176.849 176.600 -0.045 0.000 0.981 40 K CA 0.751 56.971 56.287 -0.112 0.000 1.009 40 K CB 0.158 32.509 32.500 -0.249 0.000 0.895 40 K HN 0.321 nan 8.250 nan 0.000 0.493 41 H N -0.979 118.110 119.070 0.032 0.000 4.123 41 H HA -0.162 4.394 4.556 -0.000 0.000 0.146 41 H C -0.435 174.912 175.328 0.032 0.000 0.800 41 H CA 1.112 57.179 56.048 0.031 0.000 1.256 41 H CB -0.710 29.070 29.762 0.031 0.000 0.848 41 H HN 0.446 nan 8.280 nan 0.000 0.462 42 K N 1.467 121.951 120.400 0.140 0.000 2.270 42 K HA 0.440 4.760 4.320 -0.000 0.000 0.276 42 K C -0.551 176.089 176.600 0.066 0.000 1.023 42 K CA -0.114 56.228 56.287 0.091 0.000 0.955 42 K CB 1.272 33.814 32.500 0.071 0.000 0.975 42 K HN 0.056 nan 8.250 nan 0.000 0.471 43 V N 5.258 125.206 119.914 0.057 0.000 2.407 43 V HA 0.458 4.578 4.120 -0.000 0.000 0.291 43 V C -0.347 175.766 176.094 0.031 0.000 1.018 43 V CA -0.757 61.568 62.300 0.042 0.000 0.842 43 V CB 1.123 32.978 31.823 0.053 0.000 0.996 43 V HN 0.574 nan 8.190 nan 0.000 0.426 44 I N 3.419 123.993 120.570 0.006 0.000 2.603 44 I HA 0.763 4.933 4.170 -0.000 0.000 0.300 44 I C 0.426 176.531 176.117 -0.019 0.000 1.017 44 I CA -0.484 60.813 61.300 -0.006 0.000 1.098 44 I CB 2.067 40.056 38.000 -0.019 0.000 1.279 44 I HN 0.656 nan 8.210 nan 0.000 0.437 45 A N 3.537 126.342 122.820 -0.025 0.000 2.274 45 A HA 0.591 4.911 4.320 -0.000 0.000 0.309 45 A C -0.168 177.355 177.584 -0.102 0.000 1.226 45 A CA -0.274 51.734 52.037 -0.048 0.000 0.853 45 A CB 0.775 19.763 19.000 -0.019 0.000 1.146 45 A HN 0.559 nan 8.150 nan 0.000 0.518 46 S N 1.927 117.557 115.700 -0.117 0.000 2.505 46 S HA 0.362 4.832 4.470 -0.000 0.000 0.280 46 S C -0.746 173.725 174.600 -0.216 0.000 1.197 46 S CA -0.448 57.710 58.200 -0.070 0.000 1.138 46 S CB -0.502 62.690 63.200 -0.013 0.000 1.010 46 S HN 0.712 nan 8.310 nan 0.000 0.480 47 C N 6.074 125.159 119.300 -0.359 0.000 2.184 47 C HA 0.485 4.945 4.460 -0.000 0.000 0.328 47 C C -0.441 174.198 174.990 -0.584 0.000 1.081 47 C CA -0.851 57.618 59.018 -0.916 0.000 1.533 47 C CB -1.979 25.390 27.740 -0.618 0.000 1.905 47 C HN 0.758 nan 8.230 nan 0.000 0.439 48 F N 2.408 122.003 119.950 -0.591 0.000 2.334 48 F HA 0.370 4.897 4.527 -0.000 0.000 0.367 48 F C 0.692 176.433 175.800 -0.099 0.000 1.115 48 F CA -0.950 56.940 58.000 -0.183 0.000 1.116 48 F CB 0.392 39.341 39.000 -0.085 0.000 1.230 48 F HN 0.516 nan 8.300 nan 0.000 0.484 49 F N 1.914 121.942 119.950 0.130 0.000 2.797 49 F HA 0.372 4.899 4.527 -0.000 0.000 0.302 49 F C 1.093 176.876 175.800 -0.029 0.000 1.130 49 F CA 0.086 58.116 58.000 0.050 0.000 1.387 49 F CB -0.226 38.633 39.000 -0.237 0.000 1.107 49 F HN 0.388 nan 8.300 nan 0.000 0.577 50 A N -0.327 122.603 122.820 0.183 0.000 2.587 50 A HA 0.806 5.126 4.320 -0.000 0.000 0.293 50 A C -0.557 177.155 177.584 0.213 0.000 1.087 50 A CA -0.646 51.475 52.037 0.141 0.000 0.692 50 A CB 0.334 19.384 19.000 0.083 0.000 1.291 50 A HN 0.069 nan 8.150 nan 0.000 0.407 51 A N 0.347 123.255 122.820 0.146 0.000 2.520 51 A HA 0.554 4.874 4.320 -0.000 0.000 0.235 51 A C 0.506 178.200 177.584 0.183 0.000 1.065 51 A CA 1.050 53.167 52.037 0.133 0.000 0.764 51 A CB -0.045 19.005 19.000 0.083 0.000 1.002 51 A HN 2.159 nan 8.150 nan 0.000 0.502 52 S N 0.149 115.926 115.700 0.128 0.000 2.560 52 S HA 0.531 5.001 4.470 -0.000 0.000 0.283 52 S C 0.379 174.977 174.600 -0.004 0.000 1.141 52 S CA 0.093 58.359 58.200 0.110 0.000 0.902 52 S CB 1.176 64.499 63.200 0.205 0.000 1.104 52 S HN 0.792 nan 8.310 nan 0.000 0.454 53 T N 3.724 118.295 114.554 0.029 0.000 3.156 53 T HA 0.200 4.550 4.350 -0.000 0.000 0.236 53 T C 1.774 176.481 174.700 0.011 0.000 0.978 53 T CA 0.222 62.325 62.100 0.005 0.000 1.240 53 T CB -0.192 68.691 68.868 0.026 0.000 0.951 53 T HN 0.512 nan 8.240 nan 0.000 0.420 54 R N 0.916 121.452 120.500 0.060 0.000 2.055 54 R HA 0.025 4.365 4.340 -0.000 0.000 0.228 54 R C 2.729 179.087 176.300 0.096 0.000 1.143 54 R CA 1.784 57.926 56.100 0.070 0.000 0.945 54 R CB -0.658 29.700 30.300 0.095 0.000 0.841 54 R HN 0.251 nan 8.270 nan 0.000 0.429 55 T N 0.509 115.176 114.554 0.189 0.000 2.674 55 T HA -0.188 4.162 4.350 -0.000 0.000 0.265 55 T C 1.779 176.674 174.700 0.324 0.000 1.039 55 T CA 1.551 63.852 62.100 0.335 0.000 1.150 55 T CB -0.215 68.979 68.868 0.544 0.000 0.864 55 T HN 0.251 nan 8.240 nan 0.000 0.427 56 R N 0.584 121.062 120.500 -0.037 0.000 2.070 56 R HA 0.007 4.347 4.340 -0.000 0.000 0.233 56 R C 2.469 178.697 176.300 -0.119 0.000 1.137 56 R CA 1.199 57.000 56.100 -0.498 0.000 0.945 56 R CB -0.462 29.046 30.300 -1.320 0.000 0.845 56 R HN 0.337 nan 8.270 nan 0.000 0.430 57 L N 0.642 121.809 121.223 -0.094 0.000 1.994 57 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 57 L C 2.801 179.689 176.870 0.029 0.000 1.071 57 L CA 1.747 56.570 54.840 -0.029 0.000 0.745 57 L CB -0.748 41.291 42.059 -0.034 0.000 0.892 57 L HN 0.420 nan 8.230 nan 0.000 0.431 58 S N -0.090 115.622 115.700 0.020 0.000 2.374 58 S HA -0.259 4.211 4.470 -0.000 0.000 0.227 58 S C 1.973 176.566 174.600 -0.011 0.000 1.037 58 S CA 1.271 59.455 58.200 -0.027 0.000 1.024 58 S CB -0.838 62.316 63.200 -0.076 0.000 0.861 58 S HN 0.244 nan 8.310 nan 0.000 0.456 59 F N 2.549 122.510 119.950 0.018 0.000 2.075 59 F HA 0.009 4.536 4.527 -0.000 0.000 0.297 59 F C 2.740 178.540 175.800 0.001 0.000 1.113 59 F CA 1.779 59.800 58.000 0.035 0.000 1.218 59 F CB -0.669 38.392 39.000 0.101 0.000 0.984 59 F HN 0.306 nan 8.300 nan 0.000 0.472 60 E N -0.952 119.378 120.200 0.216 0.000 2.077 60 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 60 E C 2.057 178.746 176.600 0.148 0.000 0.989 60 E CA 1.867 58.332 56.400 0.108 0.000 0.800 60 E CB -0.499 29.262 29.700 0.103 0.000 0.746 60 E HN 0.389 nan 8.360 nan 0.000 0.452 61 T N 0.952 115.597 114.554 0.151 0.000 2.674 61 T HA -0.148 4.201 4.350 -0.000 0.000 0.265 61 T C 2.202 176.956 174.700 0.089 0.000 1.039 61 T CA 1.346 63.533 62.100 0.145 0.000 1.150 61 T CB -0.324 68.572 68.868 0.046 0.000 0.864 61 T HN 0.042 nan 8.240 nan 0.000 0.427 62 S N 1.685 117.404 115.700 0.031 0.000 2.378 62 S HA -0.206 4.264 4.470 -0.000 0.000 0.229 62 S C 2.157 176.777 174.600 0.035 0.000 1.052 62 S CA 1.732 59.939 58.200 0.013 0.000 1.084 62 S CB -0.570 62.618 63.200 -0.020 0.000 0.950 62 S HN 0.468 nan 8.310 nan 0.000 0.440 63 M N 0.564 120.175 119.600 0.019 0.000 2.073 63 M HA -0.172 4.308 4.480 -0.000 0.000 0.258 63 M C 2.102 178.342 176.300 -0.100 0.000 1.070 63 M CA 1.626 56.885 55.300 -0.068 0.000 1.103 63 M CB -1.004 31.485 32.600 -0.186 0.000 1.321 63 M HN 0.380 nan 8.290 nan 0.000 0.405 64 H N 0.043 119.135 119.070 0.037 0.000 2.428 64 H HA 0.045 4.601 4.556 -0.000 0.000 0.296 64 H C 2.275 177.614 175.328 0.019 0.000 1.062 64 H CA 0.989 57.051 56.048 0.023 0.000 1.350 64 H CB -0.259 29.512 29.762 0.014 0.000 1.403 64 H HN 0.310 nan 8.280 nan 0.000 0.533 65 R N 0.779 121.355 120.500 0.127 0.000 2.159 65 R HA -0.045 4.295 4.340 -0.000 0.000 0.237 65 R C 1.908 178.245 176.300 0.060 0.000 1.131 65 R CA 0.527 56.675 56.100 0.080 0.000 0.982 65 R CB -0.352 29.985 30.300 0.062 0.000 0.868 65 R HN 0.339 nan 8.270 nan 0.000 0.453 66 L N -0.480 120.772 121.223 0.049 0.000 2.628 66 L HA 0.209 4.549 4.340 -0.000 0.000 0.229 66 L C 1.074 177.958 176.870 0.024 0.000 1.137 66 L CA 0.318 55.179 54.840 0.035 0.000 0.909 66 L CB 0.195 42.275 42.059 0.035 0.000 1.137 66 L HN 0.326 nan 8.230 nan 0.000 0.470 67 G N 0.417 109.237 108.800 0.033 0.000 2.184 67 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.264 67 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.264 67 G C 0.513 175.421 174.900 0.013 0.000 0.975 67 G CA 0.220 45.334 45.100 0.024 0.000 0.642 67 G HN 0.518 nan 8.290 nan 0.000 0.536 68 A N 0.034 122.852 122.820 -0.004 0.000 2.366 68 A HA 0.697 5.016 4.320 -0.000 0.000 0.249 68 A C 0.870 178.428 177.584 -0.042 0.000 1.084 68 A CA 0.895 52.923 52.037 -0.016 0.000 0.794 68 A CB 0.412 19.398 19.000 -0.024 0.000 1.034 68 A HN 1.494 nan 8.150 nan 0.000 0.491 69 S N -0.018 115.677 115.700 -0.009 0.000 2.541 69 S HA 0.596 5.066 4.470 -0.000 0.000 0.283 69 S C -0.240 174.334 174.600 -0.043 0.000 1.196 69 S CA -0.726 57.478 58.200 0.006 0.000 1.062 69 S CB 1.379 64.612 63.200 0.054 0.000 1.009 69 S HN 0.606 nan 8.310 nan 0.000 0.502 70 V N 2.030 121.919 119.914 -0.042 0.000 2.815 70 V HA 0.810 4.930 4.120 -0.000 0.000 0.314 70 V C -0.427 175.674 176.094 0.012 0.000 1.064 70 V CA -0.699 61.570 62.300 -0.051 0.000 0.952 70 V CB 1.837 33.586 31.823 -0.122 0.000 1.020 70 V HN 0.745 nan 8.190 nan 0.000 0.439 71 V N 1.966 121.879 119.914 -0.002 0.000 2.852 71 V HA 0.946 5.066 4.120 -0.000 0.000 0.300 71 V C -0.068 176.017 176.094 -0.015 0.000 1.205 71 V CA 0.839 63.144 62.300 0.008 0.000 0.940 71 V CB 1.584 33.416 31.823 0.015 0.000 1.047 71 V HN 1.290 nan 8.190 nan 0.000 0.429 72 G N 4.808 113.599 108.800 -0.015 0.000 2.393 72 G HA2 0.612 4.572 3.960 -0.000 0.000 0.264 72 G HA3 0.612 4.572 3.960 -0.000 0.000 0.264 72 G C -1.630 173.264 174.900 -0.010 0.000 1.221 72 G CA 0.137 45.175 45.100 -0.103 0.000 0.912 72 G HN 1.651 nan 8.290 nan 0.000 0.483 73 F N -0.926 119.004 119.950 -0.033 0.000 2.608 73 F HA 0.694 5.221 4.527 -0.000 0.000 0.309 73 F C 0.765 176.534 175.800 -0.052 0.000 1.103 73 F CA -0.396 57.568 58.000 -0.061 0.000 0.954 73 F CB 1.628 40.566 39.000 -0.105 0.000 1.267 73 F HN 0.638 nan 8.300 nan 0.000 0.444 74 S N -0.730 115.069 115.700 0.164 0.000 2.558 74 S HA 0.211 4.681 4.470 -0.000 0.000 0.217 74 S C -0.288 174.413 174.600 0.167 0.000 0.975 74 S CA 0.740 58.992 58.200 0.086 0.000 0.912 74 S CB -0.358 62.844 63.200 0.004 0.000 0.776 74 S HN 0.799 nan 8.310 nan 0.000 0.526 75 D N -0.053 120.489 120.400 0.237 0.000 2.886 75 D HA 0.337 4.977 4.640 -0.000 0.000 0.216 75 D C 0.490 176.730 176.300 -0.100 0.000 1.256 75 D CA -0.134 53.933 54.000 0.111 0.000 0.844 75 D CB 1.626 42.447 40.800 0.036 0.000 1.669 75 D HN -0.007 nan 8.370 nan 0.000 0.513 76 S N 1.417 117.000 115.700 -0.196 0.000 2.515 76 S HA 0.038 4.508 4.470 -0.000 0.000 0.231 76 S C 1.899 176.356 174.600 -0.239 0.000 0.987 76 S CA 0.577 58.545 58.200 -0.387 0.000 0.936 76 S CB -0.071 63.107 63.200 -0.036 0.000 0.766 76 S HN 0.520 nan 8.310 nan 0.000 0.528 77 A N 2.715 125.453 122.820 -0.137 0.000 2.019 77 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 77 A C 1.801 179.323 177.584 -0.103 0.000 1.164 77 A CA 1.133 53.117 52.037 -0.088 0.000 0.644 77 A CB -0.341 18.630 19.000 -0.049 0.000 0.805 77 A HN 0.542 nan 8.150 nan 0.000 0.449 78 N N 0.077 118.693 118.700 -0.139 0.000 2.234 78 N HA 0.051 4.791 4.740 -0.000 0.000 0.227 78 N C 0.133 175.557 175.510 -0.143 0.000 1.151 78 N CA 0.704 53.689 53.050 -0.109 0.000 0.865 78 N CB 0.507 38.951 38.487 -0.072 0.000 1.066 78 N HN 0.634 nan 8.380 nan 0.000 0.515 79 T N -2.823 111.595 114.554 -0.227 0.000 2.847 79 T HA 0.273 4.623 4.350 -0.000 0.000 0.279 79 T C 1.371 175.998 174.700 -0.120 0.000 0.984 79 T CA -0.399 61.560 62.100 -0.235 0.000 0.988 79 T CB 1.535 70.130 68.868 -0.455 0.000 1.040 79 T HN -0.175 nan 8.240 nan 0.000 0.528 80 S N 0.112 115.768 115.700 -0.072 0.000 2.515 80 S HA 0.011 4.481 4.470 -0.000 0.000 0.231 80 S C 1.731 176.313 174.600 -0.030 0.000 0.987 80 S CA 0.287 58.466 58.200 -0.036 0.000 0.936 80 S CB -0.637 62.557 63.200 -0.010 0.000 0.766 80 S HN 0.640 nan 8.310 nan 0.000 0.528 81 L N 1.473 122.675 121.223 -0.035 0.000 2.109 81 L HA 0.081 4.421 4.340 -0.000 0.000 0.207 81 L C 2.206 179.066 176.870 -0.017 0.000 1.086 81 L CA 1.421 56.256 54.840 -0.007 0.000 0.760 81 L CB -0.735 41.356 42.059 0.052 0.000 0.910 81 L HN 0.340 nan 8.230 nan 0.000 0.437 82 G N -0.738 108.031 108.800 -0.052 0.000 2.421 82 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 82 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 82 G C 1.582 176.460 174.900 -0.037 0.000 1.143 82 G CA 0.586 45.657 45.100 -0.048 0.000 0.784 82 G HN 0.298 nan 8.290 nan 0.000 0.541 83 K N -0.084 120.292 120.400 -0.039 0.000 2.380 83 K HA 0.126 4.446 4.320 -0.000 0.000 0.200 83 K C 2.177 178.764 176.600 -0.021 0.000 1.201 83 K CA 0.134 56.404 56.287 -0.029 0.000 0.916 83 K CB 0.232 32.713 32.500 -0.031 0.000 1.187 83 K HN 0.158 nan 8.250 nan 0.000 0.498 84 K N 0.432 120.819 120.400 -0.021 0.000 2.365 84 K HA 0.060 4.380 4.320 -0.000 0.000 0.197 84 K C 0.760 177.351 176.600 -0.014 0.000 1.042 84 K CA 0.842 57.120 56.287 -0.015 0.000 0.987 84 K CB 0.338 32.830 32.500 -0.013 0.000 0.779 84 K HN 0.315 nan 8.250 nan 0.000 0.484 85 G N 2.791 111.582 108.800 -0.016 0.000 2.164 85 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.212 85 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.212 85 G C -0.411 174.478 174.900 -0.018 0.000 1.031 85 G CA -0.056 45.034 45.100 -0.015 0.000 0.730 85 G HN 0.411 nan 8.290 nan 0.000 0.501 86 E N 0.887 121.077 120.200 -0.017 0.000 2.373 86 E HA 0.485 4.835 4.350 -0.000 0.000 0.267 86 E C 1.260 177.837 176.600 -0.037 0.000 1.032 86 E CA 0.334 56.721 56.400 -0.023 0.000 0.889 86 E CB 0.475 30.168 29.700 -0.011 0.000 0.984 86 E HN 0.448 nan 8.360 nan 0.000 0.425 87 T N 2.511 117.026 114.554 -0.066 0.000 2.898 87 T HA 0.009 4.359 4.350 -0.000 0.000 0.301 87 T C 1.082 175.702 174.700 -0.133 0.000 1.049 87 T CA -0.487 61.549 62.100 -0.106 0.000 1.095 87 T CB 0.810 69.592 68.868 -0.143 0.000 0.976 87 T HN 0.556 nan 8.240 nan 0.000 0.539 88 L N 3.543 124.664 121.223 -0.169 0.000 2.141 88 L HA 0.184 4.524 4.340 -0.000 0.000 0.209 88 L C 2.636 179.327 176.870 -0.297 0.000 1.094 88 L CA 2.221 56.945 54.840 -0.193 0.000 0.763 88 L CB -1.239 40.654 42.059 -0.276 0.000 0.908 88 L HN 0.910 nan 8.230 nan 0.000 0.437 89 A N -0.412 122.113 122.820 -0.492 0.000 1.865 89 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 89 A C 2.019 179.202 177.584 -0.668 0.000 1.191 89 A CA 2.017 53.435 52.037 -1.031 0.000 0.623 89 A CB -0.910 17.230 19.000 -1.435 0.000 0.826 89 A HN 0.527 nan 8.150 nan 0.000 0.444 90 D N -0.635 119.545 120.400 -0.366 0.000 2.144 90 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 90 D C 2.054 178.296 176.300 -0.096 0.000 0.984 90 D CA 1.762 55.661 54.000 -0.169 0.000 0.834 90 D CB -0.658 40.081 40.800 -0.102 0.000 0.955 90 D HN 0.434 nan 8.370 nan 0.000 0.465 91 T N 1.119 115.626 114.554 -0.079 0.000 2.622 91 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 91 T C 1.977 176.699 174.700 0.036 0.000 1.047 91 T CA 0.611 62.728 62.100 0.027 0.000 1.159 91 T CB -0.208 68.725 68.868 0.109 0.000 0.863 91 T HN 0.024 nan 8.240 nan 0.000 0.422 92 I N 1.356 121.922 120.570 -0.007 0.000 2.361 92 I HA -0.093 4.077 4.170 -0.000 0.000 0.251 92 I C 2.596 178.723 176.117 0.017 0.000 1.133 92 I CA 0.865 62.181 61.300 0.027 0.000 1.413 92 I CB -0.850 37.164 38.000 0.023 0.000 1.073 92 I HN 0.114 nan 8.210 nan 0.000 0.424 93 S N -0.181 115.520 115.700 0.001 0.000 2.382 93 S HA -0.130 4.340 4.470 -0.000 0.000 0.228 93 S C 2.077 176.640 174.600 -0.062 0.000 1.027 93 S CA 1.665 59.883 58.200 0.030 0.000 0.991 93 S CB -0.236 62.999 63.200 0.058 0.000 0.823 93 S HN 0.459 nan 8.310 nan 0.000 0.469 94 V N -0.721 119.126 119.914 -0.111 0.000 2.685 94 V HA 0.153 4.273 4.120 -0.000 0.000 0.244 94 V C 1.843 177.591 176.094 -0.578 0.000 1.054 94 V CA 0.744 62.878 62.300 -0.277 0.000 1.076 94 V CB -0.866 30.855 31.823 -0.170 0.000 0.725 94 V HN 0.338 nan 8.190 nan 0.000 0.467 95 I N 2.933 123.346 120.570 -0.263 0.000 2.361 95 I HA -0.212 3.957 4.170 -0.000 0.000 0.251 95 I C 2.877 178.894 176.117 -0.166 0.000 1.133 95 I CA 1.948 63.154 61.300 -0.156 0.000 1.413 95 I CB -0.481 37.583 38.000 0.107 0.000 1.073 95 I HN 0.522 nan 8.210 nan 0.000 0.424 96 S N -0.318 115.312 115.700 -0.118 0.000 2.442 96 S HA -0.208 4.262 4.470 -0.000 0.000 0.236 96 S C 2.034 176.579 174.600 -0.093 0.000 1.007 96 S CA 1.501 59.667 58.200 -0.057 0.000 0.965 96 S CB -1.138 62.055 63.200 -0.012 0.000 0.773 96 S HN 0.609 nan 8.310 nan 0.000 0.504 97 T N -2.186 112.230 114.554 -0.231 0.000 3.148 97 T HA 0.161 4.511 4.350 -0.000 0.000 0.253 97 T C 1.066 175.726 174.700 -0.066 0.000 1.134 97 T CA 0.088 62.078 62.100 -0.182 0.000 1.051 97 T CB -0.435 68.290 68.868 -0.239 0.000 0.959 97 T HN 0.469 nan 8.240 nan 0.000 0.525 98 Y N 1.272 121.593 120.300 0.035 0.000 2.539 98 Y HA 0.451 5.001 4.550 -0.000 0.000 0.284 98 Y C 1.339 177.255 175.900 0.027 0.000 1.134 98 Y CA -0.788 57.331 58.100 0.031 0.000 1.251 98 Y CB -0.117 38.364 38.460 0.035 0.000 1.260 98 Y HN 0.302 nan 8.280 nan 0.000 0.528 99 V N -2.731 117.293 119.914 0.182 0.000 3.166 99 V HA 0.517 4.637 4.120 -0.000 0.000 0.317 99 V C 0.247 176.382 176.094 0.069 0.000 1.136 99 V CA -0.752 61.617 62.300 0.115 0.000 1.035 99 V CB 2.028 33.914 31.823 0.106 0.000 1.110 99 V HN -0.080 nan 8.190 nan 0.000 0.450 100 D N 0.799 121.232 120.400 0.054 0.000 2.305 100 D HA 0.519 5.159 4.640 -0.000 0.000 0.206 100 D C 0.579 176.894 176.300 0.024 0.000 0.974 100 D CA 1.648 55.672 54.000 0.040 0.000 0.871 100 D CB 1.106 41.934 40.800 0.047 0.000 0.947 100 D HN 1.034 nan 8.370 nan 0.000 0.516 101 A N -0.289 122.544 122.820 0.022 0.000 2.540 101 A HA 0.651 4.971 4.320 -0.000 0.000 0.291 101 A C -1.761 175.823 177.584 0.000 0.000 1.083 101 A CA -0.629 51.416 52.037 0.013 0.000 0.650 101 A CB 0.886 19.891 19.000 0.008 0.000 1.292 101 A HN -0.013 nan 8.150 nan 0.000 0.435 102 I N 0.889 121.453 120.570 -0.010 0.000 2.468 102 I HA 0.394 4.564 4.170 -0.000 0.000 0.285 102 I C -0.987 175.069 176.117 -0.102 0.000 1.039 102 I CA -0.833 60.443 61.300 -0.040 0.000 1.074 102 I CB 2.006 40.001 38.000 -0.009 0.000 1.228 102 I HN 0.328 nan 8.210 nan 0.000 0.436 103 V N 7.205 127.011 119.914 -0.180 0.000 2.364 103 V HA 0.427 4.547 4.120 -0.000 0.000 0.272 103 V C 0.072 175.985 176.094 -0.302 0.000 1.036 103 V CA -0.157 61.951 62.300 -0.320 0.000 0.880 103 V CB 1.421 32.920 31.823 -0.541 0.000 0.991 103 V HN 0.658 nan 8.190 nan 0.000 0.460 104 M N 5.914 125.334 119.600 -0.300 0.000 2.263 104 M HA 0.549 5.029 4.480 -0.000 0.000 0.295 104 M C -0.719 175.358 176.300 -0.373 0.000 1.028 104 M CA -0.660 54.482 55.300 -0.263 0.000 0.921 104 M CB 2.128 34.695 32.600 -0.055 0.000 1.601 104 M HN 0.686 nan 8.290 nan 0.000 0.440 105 R N 3.281 123.448 120.500 -0.556 0.000 2.494 105 R HA 0.490 4.830 4.340 -0.000 0.000 0.305 105 R C -1.780 174.526 176.300 0.010 0.000 0.959 105 R CA -0.412 55.448 56.100 -0.400 0.000 0.864 105 R CB 1.265 31.170 30.300 -0.658 0.000 1.159 105 R HN 0.764 nan 8.270 nan 0.000 0.446 106 H N 5.140 124.181 119.070 -0.049 0.000 2.894 106 H HA 0.268 4.824 4.556 -0.000 0.000 0.367 106 H C -2.192 173.129 175.328 -0.011 0.000 1.144 106 H CA -2.004 54.045 56.048 0.000 0.000 1.180 106 H CB 2.856 32.532 29.762 -0.144 0.000 1.758 106 H HN 0.465 nan 8.280 nan 0.000 0.541 107 P HA -0.073 nan 4.420 nan 0.000 0.223 107 P C -0.101 177.303 177.300 0.173 0.000 1.151 107 P CA 0.820 63.951 63.100 0.051 0.000 0.787 107 P CB 1.059 32.734 31.700 -0.042 0.000 0.788 108 Q N 0.084 120.133 119.800 0.416 0.000 2.214 108 Q HA 0.281 4.621 4.340 -0.000 0.000 0.251 108 Q C -0.389 175.639 176.000 0.046 0.000 0.936 108 Q CA -0.579 55.313 55.803 0.150 0.000 0.894 108 Q CB 1.035 29.814 28.738 0.068 0.000 1.252 108 Q HN -0.019 nan 8.270 nan 0.000 0.448 109 E N 0.050 120.260 120.200 0.017 0.000 2.290 109 E HA 0.352 4.702 4.350 -0.000 0.000 0.277 109 E C 0.446 177.012 176.600 -0.057 0.000 1.035 109 E CA 0.901 57.299 56.400 -0.003 0.000 0.873 109 E CB 0.679 30.391 29.700 0.020 0.000 1.029 109 E HN 0.803 nan 8.360 nan 0.000 0.419 110 G N 2.423 111.182 108.800 -0.069 0.000 2.176 110 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.232 110 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.232 110 G C 1.140 175.950 174.900 -0.150 0.000 0.986 110 G CA 0.337 45.382 45.100 -0.093 0.000 0.643 110 G HN 0.653 nan 8.290 nan 0.000 0.522 111 A N 0.596 123.278 122.820 -0.230 0.000 1.948 111 A HA 0.275 4.595 4.320 -0.000 0.000 0.220 111 A C 2.877 180.313 177.584 -0.248 0.000 1.177 111 A CA 3.059 54.863 52.037 -0.388 0.000 0.636 111 A CB -0.966 17.581 19.000 -0.755 0.000 0.815 111 A HN 1.934 nan 8.150 nan 0.000 0.449 112 A N -0.047 122.676 122.820 -0.162 0.000 1.869 112 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 112 A C 2.205 179.714 177.584 -0.125 0.000 1.203 112 A CA 2.518 54.485 52.037 -0.116 0.000 0.638 112 A CB -0.574 18.384 19.000 -0.069 0.000 0.831 112 A HN 0.525 nan 8.150 nan 0.000 0.450 113 R N -0.370 120.066 120.500 -0.107 0.000 2.080 113 R HA -0.082 4.258 4.340 -0.000 0.000 0.236 113 R C 2.115 178.358 176.300 -0.095 0.000 1.137 113 R CA 1.852 57.892 56.100 -0.101 0.000 0.943 113 R CB -0.801 29.455 30.300 -0.073 0.000 0.846 113 R HN 0.531 nan 8.270 nan 0.000 0.431 114 L N -0.118 121.061 121.223 -0.073 0.000 2.127 114 L HA -0.094 4.246 4.340 -0.000 0.000 0.211 114 L C 2.137 179.059 176.870 0.086 0.000 1.089 114 L CA 1.816 56.661 54.840 0.009 0.000 0.757 114 L CB -0.456 41.587 42.059 -0.027 0.000 0.899 114 L HN 0.348 nan 8.230 nan 0.000 0.434 115 A N -0.244 122.559 122.820 -0.028 0.000 1.877 115 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 115 A C 2.419 179.989 177.584 -0.024 0.000 1.186 115 A CA 2.413 54.449 52.037 -0.002 0.000 0.620 115 A CB -1.448 17.508 19.000 -0.074 0.000 0.822 115 A HN 0.640 nan 8.150 nan 0.000 0.443 116 T N -1.088 113.341 114.554 -0.209 0.000 2.778 116 T HA -0.214 4.136 4.350 -0.000 0.000 0.269 116 T C 1.325 175.921 174.700 -0.173 0.000 1.050 116 T CA 1.773 63.635 62.100 -0.397 0.000 1.137 116 T CB -0.659 67.794 68.868 -0.692 0.000 0.860 116 T HN 0.674 nan 8.240 nan 0.000 0.468 117 E N -0.185 119.933 120.200 -0.136 0.000 2.516 117 E HA 0.105 4.455 4.350 -0.000 0.000 0.199 117 E C 0.600 176.869 176.600 -0.551 0.000 1.069 117 E CA 0.515 56.740 56.400 -0.292 0.000 0.876 117 E CB -0.118 29.393 29.700 -0.314 0.000 0.843 117 E HN 0.671 nan 8.360 nan 0.000 0.530 118 F N -1.106 118.799 119.950 -0.075 0.000 2.871 118 F HA 0.064 4.591 4.527 -0.000 0.000 0.344 118 F C 1.881 177.652 175.800 -0.048 0.000 1.078 118 F CA -0.048 57.918 58.000 -0.058 0.000 1.149 118 F CB 0.773 39.736 39.000 -0.062 0.000 1.087 118 F HN -0.072 nan 8.300 nan 0.000 0.557 119 S N -0.640 115.113 115.700 0.089 0.000 2.593 119 S HA 0.441 4.911 4.470 -0.000 0.000 0.217 119 S C 1.496 176.125 174.600 0.048 0.000 0.966 119 S CA 0.345 58.583 58.200 0.063 0.000 0.914 119 S CB -0.630 62.599 63.200 0.048 0.000 0.776 119 S HN 0.524 nan 8.310 nan 0.000 0.523 120 G N 3.609 112.425 108.800 0.027 0.000 2.582 120 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.288 120 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.288 120 G C 0.364 175.287 174.900 0.038 0.000 1.247 120 G CA 0.260 45.369 45.100 0.014 0.000 0.972 120 G HN 0.775 nan 8.290 nan 0.000 0.557 121 N N 0.316 119.022 118.700 0.011 0.000 2.515 121 N HA 0.129 4.869 4.740 -0.000 0.000 0.191 121 N C 0.598 176.098 175.510 -0.017 0.000 1.182 121 N CA 0.956 53.998 53.050 -0.014 0.000 0.879 121 N CB 0.045 38.513 38.487 -0.030 0.000 0.984 121 N HN 0.614 nan 8.380 nan 0.000 0.453 122 V N 2.987 122.922 119.914 0.036 0.000 2.408 122 V HA 0.256 4.375 4.120 -0.000 0.000 0.267 122 V C -2.033 174.141 176.094 0.133 0.000 1.047 122 V CA -1.619 60.706 62.300 0.042 0.000 0.937 122 V CB 1.107 32.954 31.823 0.040 0.000 0.999 122 V HN 0.124 nan 8.190 nan 0.000 0.472 123 P HA 0.189 nan 4.420 nan 0.000 0.271 123 P C -0.657 176.775 177.300 0.221 0.000 1.218 123 P CA 0.033 63.206 63.100 0.122 0.000 0.780 123 P CB 1.016 32.679 31.700 -0.062 0.000 0.901 124 V N 4.085 124.240 119.914 0.401 0.000 2.555 124 V HA 0.367 4.487 4.120 -0.000 0.000 0.302 124 V C -0.116 176.032 176.094 0.091 0.000 1.038 124 V CA -0.568 61.794 62.300 0.103 0.000 0.887 124 V CB 1.603 33.370 31.823 -0.093 0.000 0.991 124 V HN 0.286 nan 8.190 nan 0.000 0.434 125 L N 4.015 125.241 121.223 0.006 0.000 2.376 125 L HA 0.496 4.836 4.340 -0.000 0.000 0.275 125 L C 0.031 176.885 176.870 -0.028 0.000 0.987 125 L CA -0.349 54.501 54.840 0.016 0.000 0.828 125 L CB 1.515 43.577 42.059 0.006 0.000 1.249 125 L HN 0.470 nan 8.230 nan 0.000 0.409 126 N N 2.201 120.919 118.700 0.030 0.000 2.402 126 N HA 0.213 4.953 4.740 -0.000 0.000 0.259 126 N C 0.672 176.216 175.510 0.056 0.000 1.167 126 N CA 0.141 53.199 53.050 0.013 0.000 0.949 126 N CB 1.412 39.922 38.487 0.039 0.000 1.212 126 N HN 0.758 nan 8.380 nan 0.000 0.493 127 A N 2.292 125.081 122.820 -0.052 0.000 2.259 127 A HA 0.418 4.738 4.320 -0.000 0.000 0.208 127 A C 0.805 178.291 177.584 -0.164 0.000 1.201 127 A CA 0.402 52.450 52.037 0.019 0.000 0.824 127 A CB -0.597 18.335 19.000 -0.114 0.000 0.838 127 A HN 0.780 nan 8.150 nan 0.000 0.485 128 G N 0.815 109.511 108.800 -0.173 0.000 2.944 128 G HA2 0.313 4.273 3.960 -0.000 0.000 0.471 128 G HA3 0.313 4.273 3.960 -0.000 0.000 0.471 128 G C -1.456 173.385 174.900 -0.098 0.000 1.388 128 G CA -0.293 44.663 45.100 -0.241 0.000 1.087 128 G HN 0.503 nan 8.290 nan 0.000 0.596 129 D N 1.813 122.191 120.400 -0.036 0.000 2.464 129 D HA 0.627 5.267 4.640 -0.000 0.000 0.243 129 D C 1.230 177.553 176.300 0.039 0.000 1.104 129 D CA 0.537 54.542 54.000 0.008 0.000 0.883 129 D CB 0.721 41.510 40.800 -0.019 0.000 1.050 129 D HN 1.808 nan 8.370 nan 0.000 0.524 130 G N 2.754 111.590 108.800 0.060 0.000 2.582 130 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.288 130 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.288 130 G C 0.670 175.625 174.900 0.091 0.000 1.247 130 G CA 0.501 45.647 45.100 0.077 0.000 0.972 130 G HN 1.096 nan 8.290 nan 0.000 0.557 131 S N 0.475 116.264 115.700 0.148 0.000 2.614 131 S HA 0.233 4.703 4.470 -0.000 0.000 0.230 131 S C 1.244 176.012 174.600 0.281 0.000 0.952 131 S CA 0.890 59.210 58.200 0.200 0.000 0.949 131 S CB 0.481 63.876 63.200 0.326 0.000 0.786 131 S HN 0.813 nan 8.310 nan 0.000 0.478 132 N N 2.026 120.850 118.700 0.206 0.000 2.158 132 N HA -0.002 4.738 4.740 -0.000 0.000 0.190 132 N C 0.181 175.836 175.510 0.242 0.000 1.060 132 N CA 1.225 54.405 53.050 0.216 0.000 0.872 132 N CB 0.041 38.587 38.487 0.099 0.000 1.055 132 N HN 0.260 nan 8.380 nan 0.000 0.452 133 Q N -0.487 119.401 119.800 0.146 0.000 2.356 133 Q HA 0.182 4.522 4.340 -0.000 0.000 0.270 133 Q C -1.287 174.808 176.000 0.159 0.000 1.058 133 Q CA -0.452 55.444 55.803 0.154 0.000 0.802 133 Q CB 1.822 30.631 28.738 0.118 0.000 1.303 133 Q HN 0.500 nan 8.270 nan 0.000 0.444 134 H N 3.025 122.155 119.070 0.099 0.000 2.336 134 H HA 0.287 4.843 4.556 -0.000 0.000 0.230 134 H C -2.081 173.315 175.328 0.114 0.000 1.426 134 H CA -2.306 53.807 56.048 0.108 0.000 1.359 134 H CB 0.654 30.479 29.762 0.105 0.000 1.555 134 H HN 0.295 nan 8.280 nan 0.000 0.512 135 P HA -0.109 nan 4.420 nan 0.000 0.215 135 P C 1.607 179.015 177.300 0.179 0.000 1.157 135 P CA 1.631 64.850 63.100 0.199 0.000 0.859 135 P CB 0.201 32.006 31.700 0.174 0.000 0.786 136 T N -2.463 112.235 114.554 0.241 0.000 2.849 136 T HA -0.226 4.124 4.350 -0.000 0.000 0.270 136 T C 1.961 176.688 174.700 0.046 0.000 1.066 136 T CA 1.280 63.485 62.100 0.174 0.000 1.130 136 T CB -0.927 68.115 68.868 0.290 0.000 0.864 136 T HN 0.032 nan 8.240 nan 0.000 0.481 137 Q N 1.655 121.405 119.800 -0.083 0.000 1.993 137 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 137 Q C 2.434 178.415 176.000 -0.032 0.000 0.984 137 Q CA 2.329 57.986 55.803 -0.244 0.000 0.837 137 Q CB -1.183 27.160 28.738 -0.658 0.000 0.902 137 Q HN 0.559 nan 8.270 nan 0.000 0.423 138 T N 1.024 115.583 114.554 0.009 0.000 2.760 138 T HA -0.180 4.170 4.350 -0.000 0.000 0.269 138 T C 1.673 176.423 174.700 0.082 0.000 1.047 138 T CA 1.445 63.575 62.100 0.050 0.000 1.139 138 T CB -0.258 68.650 68.868 0.067 0.000 0.855 138 T HN 0.198 nan 8.240 nan 0.000 0.471 139 L N 0.426 121.700 121.223 0.085 0.000 2.023 139 L HA 0.004 4.344 4.340 -0.000 0.000 0.205 139 L C 2.422 179.375 176.870 0.138 0.000 1.073 139 L CA 0.953 55.855 54.840 0.103 0.000 0.745 139 L CB -0.575 41.530 42.059 0.077 0.000 0.900 139 L HN 0.308 nan 8.230 nan 0.000 0.435 140 L N -2.617 118.673 121.223 0.113 0.000 2.191 140 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 140 L C 1.744 178.771 176.870 0.262 0.000 1.103 140 L CA 1.612 56.568 54.840 0.192 0.000 0.769 140 L CB -0.825 41.303 42.059 0.115 0.000 0.908 140 L HN 0.080 nan 8.230 nan 0.000 0.438 141 D N 0.643 121.157 120.400 0.190 0.000 2.084 141 D HA -0.098 4.542 4.640 -0.000 0.000 0.196 141 D C 2.379 178.777 176.300 0.162 0.000 0.985 141 D CA 1.568 55.688 54.000 0.201 0.000 0.826 141 D CB -0.301 40.606 40.800 0.180 0.000 0.978 141 D HN 0.354 nan 8.370 nan 0.000 0.456 142 L N 0.023 121.322 121.223 0.126 0.000 1.971 142 L HA -0.225 4.115 4.340 -0.000 0.000 0.215 142 L C 2.424 179.360 176.870 0.111 0.000 1.072 142 L CA 1.237 56.116 54.840 0.066 0.000 0.758 142 L CB -0.629 41.468 42.059 0.064 0.000 0.889 142 L HN 0.017 nan 8.230 nan 0.000 0.433 143 F N 1.141 121.121 119.950 0.049 0.000 2.063 143 F HA -0.339 4.187 4.527 -0.000 0.000 0.298 143 F C 2.565 178.422 175.800 0.095 0.000 1.105 143 F CA 2.446 60.491 58.000 0.075 0.000 1.215 143 F CB -0.711 38.357 39.000 0.113 0.000 0.972 143 F HN 0.026 nan 8.300 nan 0.000 0.483 144 T N 0.892 115.527 114.554 0.136 0.000 2.777 144 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 144 T C 2.069 176.759 174.700 -0.017 0.000 1.040 144 T CA 1.759 63.916 62.100 0.095 0.000 1.141 144 T CB -0.481 68.561 68.868 0.290 0.000 0.868 144 T HN 0.218 nan 8.240 nan 0.000 0.444 145 I N 1.015 121.584 120.570 -0.003 0.000 2.142 145 I HA -0.227 3.943 4.170 -0.000 0.000 0.240 145 I C 2.780 178.815 176.117 -0.137 0.000 1.078 145 I CA 1.452 62.709 61.300 -0.071 0.000 1.343 145 I CB -0.398 37.569 38.000 -0.056 0.000 1.046 145 I HN 0.247 nan 8.210 nan 0.000 0.405 146 Q N 0.871 120.590 119.800 -0.134 0.000 2.029 146 Q HA -0.325 4.015 4.340 -0.000 0.000 0.209 146 Q C 2.185 178.071 176.000 -0.190 0.000 0.999 146 Q CA 2.317 58.032 55.803 -0.148 0.000 0.857 146 Q CB -0.296 28.376 28.738 -0.111 0.000 0.926 146 Q HN 0.442 nan 8.270 nan 0.000 0.415 147 E N -1.193 118.840 120.200 -0.278 0.000 2.187 147 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 147 E C 1.800 178.264 176.600 -0.227 0.000 1.004 147 E CA 1.814 58.048 56.400 -0.277 0.000 0.813 147 E CB 0.034 29.525 29.700 -0.348 0.000 0.736 147 E HN 0.723 nan 8.360 nan 0.000 0.468 148 T N -2.244 112.141 114.554 -0.282 0.000 3.031 148 T HA 0.041 4.391 4.350 -0.000 0.000 0.254 148 T C 1.687 176.228 174.700 -0.266 0.000 1.060 148 T CA 0.131 62.001 62.100 -0.384 0.000 1.135 148 T CB 0.260 68.758 68.868 -0.618 0.000 0.896 148 T HN -0.042 nan 8.240 nan 0.000 0.472 149 Q N 0.683 120.362 119.800 -0.202 0.000 2.394 149 Q HA 0.317 4.657 4.340 -0.000 0.000 0.218 149 Q C 1.874 177.807 176.000 -0.110 0.000 0.907 149 Q CA 0.988 56.704 55.803 -0.145 0.000 0.919 149 Q CB 0.208 28.870 28.738 -0.127 0.000 1.051 149 Q HN 0.706 nan 8.270 nan 0.000 0.538 150 G N 2.210 110.943 108.800 -0.111 0.000 2.143 150 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.249 150 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.249 150 G C 0.160 175.026 174.900 -0.057 0.000 0.981 150 G CA 0.692 45.744 45.100 -0.080 0.000 0.665 150 G HN 0.394 nan 8.290 nan 0.000 0.528 151 R N -2.143 118.316 120.500 -0.068 0.000 2.829 151 R HA 0.832 5.172 4.340 -0.000 0.000 0.267 151 R C -0.254 175.990 176.300 -0.093 0.000 1.051 151 R CA -1.102 54.968 56.100 -0.049 0.000 0.927 151 R CB 0.581 30.863 30.300 -0.030 0.000 1.292 151 R HN 0.249 nan 8.270 nan 0.000 0.445 152 L N 0.007 121.173 121.223 -0.095 0.000 3.573 152 L HA 0.361 4.701 4.340 -0.000 0.000 0.335 152 L C -1.484 175.308 176.870 -0.131 0.000 1.321 152 L CA -0.172 54.514 54.840 -0.256 0.000 1.009 152 L CB 0.707 42.404 42.059 -0.603 0.000 1.417 152 L HN 0.718 nan 8.230 nan 0.000 0.619 153 D N -1.844 118.547 120.400 -0.015 0.000 2.645 153 D HA 0.379 5.019 4.640 -0.000 0.000 0.228 153 D C -0.229 176.066 176.300 -0.008 0.000 1.148 153 D CA -0.686 53.338 54.000 0.039 0.000 0.860 153 D CB 0.870 41.730 40.800 0.101 0.000 1.548 153 D HN -0.036 nan 8.370 nan 0.000 0.460 154 N N -0.642 118.039 118.700 -0.031 0.000 2.725 154 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 154 N C -1.054 174.451 175.510 -0.008 0.000 1.103 154 N CA 0.377 53.407 53.050 -0.034 0.000 0.707 154 N CB -1.241 37.255 38.487 0.014 0.000 1.043 154 N HN 0.404 nan 8.380 nan 0.000 0.553 155 L N 0.022 121.191 121.223 -0.089 0.000 2.399 155 L HA 0.384 4.724 4.340 -0.000 0.000 0.265 155 L C 0.388 177.181 176.870 -0.128 0.000 1.089 155 L CA -0.535 54.280 54.840 -0.041 0.000 0.802 155 L CB 0.643 42.634 42.059 -0.114 0.000 1.180 155 L HN 0.196 nan 8.230 nan 0.000 0.454 156 H N 0.952 119.958 119.070 -0.106 0.000 2.683 156 H HA 0.383 4.939 4.556 -0.000 0.000 0.270 156 H C -0.904 174.446 175.328 0.037 0.000 1.201 156 H CA -0.391 55.649 56.048 -0.013 0.000 1.277 156 H CB 0.920 30.761 29.762 0.133 0.000 1.400 156 H HN 0.087 nan 8.280 nan 0.000 0.504 157 V N 2.344 122.235 119.914 -0.038 0.000 2.370 157 V HA 0.607 4.727 4.120 -0.000 0.000 0.283 157 V C 0.387 176.602 176.094 0.202 0.000 1.023 157 V CA -0.838 61.484 62.300 0.036 0.000 0.857 157 V CB 1.285 33.047 31.823 -0.101 0.000 0.985 157 V HN 0.852 nan 8.190 nan 0.000 0.443 158 A N 6.327 129.300 122.820 0.255 0.000 2.309 158 A HA 0.840 5.160 4.320 -0.000 0.000 0.298 158 A C -0.298 177.464 177.584 0.297 0.000 1.165 158 A CA -0.463 51.744 52.037 0.283 0.000 0.821 158 A CB 0.590 19.678 19.000 0.146 0.000 1.102 158 A HN 0.835 nan 8.150 nan 0.000 0.500 159 M N 3.672 123.488 119.600 0.361 0.000 1.987 159 M HA 0.283 4.763 4.480 -0.000 0.000 0.298 159 M C -1.136 175.329 176.300 0.275 0.000 0.892 159 M CA -0.260 55.263 55.300 0.371 0.000 0.885 159 M CB 1.327 34.206 32.600 0.465 0.000 1.469 159 M HN 0.473 nan 8.290 nan 0.000 0.389 160 V N 1.671 121.695 119.914 0.183 0.000 2.617 160 V HA 1.003 5.123 4.120 -0.000 0.000 0.298 160 V C 0.720 176.889 176.094 0.124 0.000 1.048 160 V CA -0.235 62.126 62.300 0.102 0.000 0.964 160 V CB 0.955 32.810 31.823 0.054 0.000 1.004 160 V HN 1.023 nan 8.190 nan 0.000 0.466 161 G N 2.661 111.559 108.800 0.163 0.000 2.428 161 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.202 161 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.202 161 G C -0.691 174.299 174.900 0.149 0.000 1.247 161 G CA -0.167 45.041 45.100 0.179 0.000 1.020 161 G HN 0.936 nan 8.290 nan 0.000 0.529 162 D N 1.145 121.623 120.400 0.131 0.000 2.368 162 D HA 0.271 4.911 4.640 -0.000 0.000 0.268 162 D C 1.691 178.029 176.300 0.063 0.000 1.298 162 D CA 0.147 54.220 54.000 0.121 0.000 0.938 162 D CB 0.106 41.002 40.800 0.160 0.000 1.101 162 D HN 0.457 nan 8.370 nan 0.000 0.509 163 L N 3.620 124.857 121.223 0.023 0.000 2.515 163 L HA 0.088 4.428 4.340 -0.000 0.000 0.223 163 L C 2.312 179.178 176.870 -0.006 0.000 1.079 163 L CA -0.130 54.685 54.840 -0.042 0.000 0.857 163 L CB -0.153 41.837 42.059 -0.115 0.000 1.050 163 L HN 0.358 nan 8.230 nan 0.000 0.476 164 K N 0.780 121.149 120.400 -0.051 0.000 2.062 164 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 164 K C 1.645 178.191 176.600 -0.090 0.000 1.051 164 K CA 1.629 57.832 56.287 -0.140 0.000 0.941 164 K CB 0.022 32.297 32.500 -0.377 0.000 0.719 164 K HN 0.189 nan 8.250 nan 0.000 0.440 165 Y N 0.149 120.504 120.300 0.092 0.000 2.462 165 Y HA 0.266 4.816 4.550 -0.000 0.000 0.261 165 Y C 1.060 176.912 175.900 -0.080 0.000 1.146 165 Y CA 0.004 58.141 58.100 0.062 0.000 1.283 165 Y CB 0.299 38.793 38.460 0.056 0.000 1.090 165 Y HN 0.036 nan 8.280 nan 0.000 0.526 166 G N 1.825 110.573 108.800 -0.087 0.000 2.469 166 G HA2 0.073 4.033 3.960 -0.000 0.000 0.293 166 G HA3 0.073 4.033 3.960 -0.000 0.000 0.293 166 G C 1.147 175.668 174.900 -0.631 0.000 0.982 166 G CA -0.391 44.580 45.100 -0.215 0.000 1.401 166 G HN 0.529 nan 8.290 nan 0.000 0.453 167 R N 1.140 121.471 120.500 -0.282 0.000 2.148 167 R HA -0.119 4.220 4.340 -0.000 0.000 0.227 167 R C 2.140 178.429 176.300 -0.018 0.000 1.103 167 R CA 1.771 57.777 56.100 -0.157 0.000 0.983 167 R CB -0.775 29.564 30.300 0.066 0.000 0.874 167 R HN 0.459 nan 8.270 nan 0.000 0.451 168 T N -0.719 113.870 114.554 0.059 0.000 2.915 168 T HA -0.075 4.274 4.350 -0.000 0.000 0.269 168 T C 1.968 176.668 174.700 -0.001 0.000 1.071 168 T CA 1.104 63.273 62.100 0.115 0.000 1.132 168 T CB -0.209 68.772 68.868 0.189 0.000 0.878 168 T HN 0.276 nan 8.240 nan 0.000 0.479 169 V N -1.834 118.031 119.914 -0.082 0.000 3.471 169 V HA 0.246 4.366 4.120 -0.000 0.000 0.258 169 V C 2.138 178.188 176.094 -0.073 0.000 1.192 169 V CA 0.392 62.606 62.300 -0.143 0.000 1.116 169 V CB -1.118 30.634 31.823 -0.118 0.000 0.792 169 V HN 0.542 nan 8.190 nan 0.000 0.459 170 H N 0.888 119.907 119.070 -0.085 0.000 2.293 170 H HA -0.100 4.456 4.556 -0.000 0.000 0.300 170 H C 2.654 177.940 175.328 -0.070 0.000 1.082 170 H CA 1.670 57.654 56.048 -0.107 0.000 1.308 170 H CB -0.018 29.724 29.762 -0.033 0.000 1.375 170 H HN 0.456 nan 8.280 nan 0.000 0.495 171 S N 0.468 116.240 115.700 0.119 0.000 2.383 171 S HA -0.108 4.362 4.470 -0.000 0.000 0.227 171 S C 2.019 176.643 174.600 0.040 0.000 1.026 171 S CA 0.683 58.937 58.200 0.089 0.000 0.981 171 S CB -0.176 63.097 63.200 0.122 0.000 0.818 171 S HN 0.160 nan 8.310 nan 0.000 0.472 172 L N 1.407 122.618 121.223 -0.020 0.000 2.217 172 L HA 0.014 4.354 4.340 -0.000 0.000 0.211 172 L C 2.080 178.944 176.870 -0.009 0.000 1.107 172 L CA 1.730 56.537 54.840 -0.055 0.000 0.783 172 L CB -1.099 40.819 42.059 -0.234 0.000 0.919 172 L HN 0.193 nan 8.230 nan 0.000 0.442 173 T N -0.808 113.713 114.554 -0.054 0.000 2.851 173 T HA -0.120 4.230 4.350 -0.000 0.000 0.262 173 T C 1.717 176.368 174.700 -0.082 0.000 1.043 173 T CA 1.358 63.385 62.100 -0.122 0.000 1.140 173 T CB -0.035 68.656 68.868 -0.294 0.000 0.872 173 T HN 0.491 nan 8.240 nan 0.000 0.446 174 Q N 1.147 120.921 119.800 -0.043 0.000 2.170 174 Q HA 0.038 4.378 4.340 -0.000 0.000 0.203 174 Q C 2.647 178.699 176.000 0.088 0.000 0.976 174 Q CA 1.297 57.102 55.803 0.003 0.000 0.858 174 Q CB -0.349 28.397 28.738 0.014 0.000 0.907 174 Q HN 0.510 nan 8.270 nan 0.000 0.433 175 A N 1.367 124.260 122.820 0.121 0.000 1.873 175 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 175 A C 2.067 179.860 177.584 0.348 0.000 1.186 175 A CA 1.053 53.218 52.037 0.213 0.000 0.616 175 A CB -0.607 18.497 19.000 0.175 0.000 0.823 175 A HN 0.295 nan 8.150 nan 0.000 0.442 176 L N -0.699 120.700 121.223 0.294 0.000 2.376 176 L HA -0.057 4.283 4.340 -0.000 0.000 0.219 176 L C 2.721 179.882 176.870 0.485 0.000 1.133 176 L CA 0.568 55.643 54.840 0.393 0.000 0.816 176 L CB -0.222 42.066 42.059 0.382 0.000 0.933 176 L HN 0.431 nan 8.230 nan 0.000 0.449 177 A N -0.140 122.887 122.820 0.345 0.000 2.168 177 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 177 A C 2.076 179.770 177.584 0.184 0.000 1.152 177 A CA 0.853 53.041 52.037 0.251 0.000 0.716 177 A CB -0.214 18.845 19.000 0.099 0.000 0.794 177 A HN 0.349 nan 8.150 nan 0.000 0.465 178 K N -1.326 119.192 120.400 0.196 0.000 2.418 178 K HA 0.153 4.473 4.320 -0.000 0.000 0.195 178 K C -0.457 176.015 176.600 -0.213 0.000 1.035 178 K CA 0.163 56.436 56.287 -0.023 0.000 1.003 178 K CB 0.056 32.495 32.500 -0.102 0.000 0.793 178 K HN 0.455 nan 8.250 nan 0.000 0.494 179 F N 1.308 121.298 119.950 0.066 0.000 2.452 179 F HA 0.217 4.744 4.527 -0.000 0.000 0.353 179 F C 0.656 176.478 175.800 0.036 0.000 1.089 179 F CA -0.972 57.056 58.000 0.045 0.000 1.080 179 F CB 0.606 39.630 39.000 0.039 0.000 1.399 179 F HN -0.183 nan 8.300 nan 0.000 0.492 180 D N -0.523 120.004 120.400 0.212 0.000 2.185 180 D HA 0.355 4.995 4.640 -0.000 0.000 0.247 180 D C 0.662 177.001 176.300 0.065 0.000 1.027 180 D CA 0.259 54.320 54.000 0.102 0.000 0.861 180 D CB 1.546 42.386 40.800 0.066 0.000 1.202 180 D HN 0.757 nan 8.370 nan 0.000 0.453 181 G N 2.002 110.818 108.800 0.028 0.000 2.258 181 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.274 181 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.274 181 G C 0.246 175.081 174.900 -0.109 0.000 1.021 181 G CA -0.083 45.001 45.100 -0.028 0.000 0.798 181 G HN 0.463 nan 8.290 nan 0.000 0.507 182 N N 0.006 118.638 118.700 -0.113 0.000 2.525 182 N HA 0.378 5.118 4.740 -0.000 0.000 0.271 182 N C 0.320 175.531 175.510 -0.499 0.000 1.194 182 N CA -0.013 52.826 53.050 -0.350 0.000 0.964 182 N CB 0.677 38.911 38.487 -0.422 0.000 1.126 182 N HN 0.232 nan 8.380 nan 0.000 0.452 183 R N 1.868 121.923 120.500 -0.741 0.000 2.360 183 R HA 0.343 4.683 4.340 -0.000 0.000 0.318 183 R C -1.173 174.547 176.300 -0.968 0.000 0.950 183 R CA -0.504 55.139 56.100 -0.761 0.000 0.837 183 R CB 0.391 30.155 30.300 -0.893 0.000 1.165 183 R HN 0.405 nan 8.270 nan 0.000 0.458 184 F N 4.056 123.645 119.950 -0.602 0.000 2.427 184 F HA 0.386 4.913 4.527 -0.000 0.000 0.346 184 F C -0.337 174.879 175.800 -0.973 0.000 1.120 184 F CA -0.697 56.884 58.000 -0.699 0.000 1.033 184 F CB 1.100 39.733 39.000 -0.612 0.000 1.126 184 F HN 0.339 nan 8.300 nan 0.000 0.462 185 Y N 2.916 123.085 120.300 -0.218 0.000 2.328 185 Y HA 0.533 5.083 4.550 -0.000 0.000 0.337 185 Y C -0.916 174.942 175.900 -0.068 0.000 0.966 185 Y CA -1.264 56.792 58.100 -0.073 0.000 1.136 185 Y CB 0.737 39.220 38.460 0.037 0.000 1.170 185 Y HN 0.315 nan 8.280 nan 0.000 0.470 186 F N 4.265 124.435 119.950 0.366 0.000 2.375 186 F HA 0.515 5.042 4.527 -0.000 0.000 0.361 186 F C -0.409 175.469 175.800 0.129 0.000 1.117 186 F CA -1.777 56.340 58.000 0.194 0.000 1.037 186 F CB 0.800 39.864 39.000 0.106 0.000 1.192 186 F HN 0.316 nan 8.300 nan 0.000 0.452 187 I N 3.677 124.381 120.570 0.222 0.000 2.359 187 I HA 0.695 4.865 4.170 -0.000 0.000 0.284 187 I C -0.244 175.826 176.117 -0.078 0.000 1.018 187 I CA -0.199 61.062 61.300 -0.065 0.000 1.173 187 I CB 0.961 38.764 38.000 -0.328 0.000 1.326 187 I HN 0.664 nan 8.210 nan 0.000 0.462 188 A N 6.892 129.752 122.820 0.066 0.000 2.594 188 A HA 0.880 5.200 4.320 -0.000 0.000 0.295 188 A C -2.922 174.860 177.584 0.330 0.000 1.071 188 A CA -1.494 50.684 52.037 0.234 0.000 0.685 188 A CB 1.267 20.349 19.000 0.138 0.000 1.285 188 A HN 0.345 nan 8.150 nan 0.000 0.405 189 P HA 0.164 nan 4.420 nan 0.000 0.268 189 P C 0.012 177.402 177.300 0.150 0.000 1.205 189 P CA -0.021 63.225 63.100 0.243 0.000 0.771 189 P CB 0.591 32.384 31.700 0.155 0.000 0.858 190 D N 2.439 122.912 120.400 0.121 0.000 2.149 190 D HA -0.230 4.410 4.640 -0.000 0.000 0.194 190 D C 1.804 178.134 176.300 0.050 0.000 1.001 190 D CA 2.041 56.088 54.000 0.079 0.000 0.849 190 D CB -0.499 40.342 40.800 0.069 0.000 0.939 190 D HN 0.433 nan 8.370 nan 0.000 0.449 191 A N 0.184 123.039 122.820 0.057 0.000 2.076 191 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 191 A C 1.798 179.392 177.584 0.017 0.000 1.160 191 A CA 0.885 52.949 52.037 0.044 0.000 0.653 191 A CB -0.296 18.746 19.000 0.070 0.000 0.801 191 A HN 0.304 nan 8.150 nan 0.000 0.455 192 L N -1.180 120.059 121.223 0.026 0.000 3.255 192 L HA 0.442 4.782 4.340 -0.000 0.000 0.293 192 L C 0.601 177.453 176.870 -0.030 0.000 1.302 192 L CA -0.382 54.451 54.840 -0.011 0.000 0.977 192 L CB 0.050 42.154 42.059 0.075 0.000 1.390 192 L HN 0.251 nan 8.230 nan 0.000 0.588 193 A N 0.428 123.220 122.820 -0.047 0.000 2.296 193 A HA 0.493 4.813 4.320 -0.000 0.000 0.264 193 A C 0.169 177.646 177.584 -0.178 0.000 1.097 193 A CA -0.463 51.531 52.037 -0.072 0.000 0.811 193 A CB 0.355 19.329 19.000 -0.042 0.000 1.072 193 A HN 0.314 nan 8.150 nan 0.000 0.495 194 M N 1.243 120.667 119.600 -0.293 0.000 2.338 194 M HA 0.189 4.669 4.480 -0.000 0.000 0.360 194 M C -2.225 173.810 176.300 -0.442 0.000 1.547 194 M CA -1.347 53.667 55.300 -0.477 0.000 1.001 194 M CB -0.382 31.686 32.600 -0.886 0.000 2.008 194 M HN 0.278 nan 8.290 nan 0.000 0.464 195 P HA -0.038 nan 4.420 nan 0.000 0.266 195 P C -0.132 176.830 177.300 -0.564 0.000 1.193 195 P CA 0.001 62.806 63.100 -0.492 0.000 0.770 195 P CB 0.539 31.819 31.700 -0.700 0.000 0.836 196 Q N 3.719 123.332 119.800 -0.312 0.000 2.014 196 Q HA -0.246 4.094 4.340 -0.000 0.000 0.207 196 Q C 1.865 177.705 176.000 -0.266 0.000 0.993 196 Q CA 2.256 57.924 55.803 -0.224 0.000 0.850 196 Q CB -1.441 27.259 28.738 -0.064 0.000 0.916 196 Q HN 0.624 nan 8.270 nan 0.000 0.417 197 Y N -0.973 119.220 120.300 -0.178 0.000 2.228 197 Y HA -0.196 4.354 4.550 -0.000 0.000 0.285 197 Y C 1.862 177.647 175.900 -0.190 0.000 1.178 197 Y CA 1.057 59.062 58.100 -0.158 0.000 1.202 197 Y CB -0.722 37.650 38.460 -0.146 0.000 0.974 197 Y HN 0.110 nan 8.280 nan 0.000 0.527 198 I N 0.917 120.978 120.570 -0.848 0.000 2.113 198 I HA -0.273 3.897 4.170 -0.000 0.000 0.238 198 I C 2.487 178.317 176.117 -0.479 0.000 1.070 198 I CA 1.621 62.533 61.300 -0.648 0.000 1.332 198 I CB -0.929 36.591 38.000 -0.800 0.000 1.044 198 I HN 0.380 nan 8.210 nan 0.000 0.402 199 L N 0.198 121.084 121.223 -0.562 0.000 2.079 199 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 199 L C 2.199 178.916 176.870 -0.256 0.000 1.081 199 L CA 1.292 55.778 54.840 -0.590 0.000 0.752 199 L CB -0.925 40.669 42.059 -0.775 0.000 0.896 199 L HN 0.203 nan 8.230 nan 0.000 0.433 200 D N -0.099 120.201 120.400 -0.166 0.000 2.158 200 D HA -0.251 4.389 4.640 -0.000 0.000 0.197 200 D C 2.142 178.428 176.300 -0.022 0.000 0.995 200 D CA 1.413 55.389 54.000 -0.041 0.000 0.846 200 D CB -0.125 40.666 40.800 -0.016 0.000 0.941 200 D HN 0.310 nan 8.370 nan 0.000 0.456 201 M N -0.089 119.472 119.600 -0.066 0.000 2.123 201 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 201 M C 1.973 178.266 176.300 -0.012 0.000 1.069 201 M CA 0.999 56.278 55.300 -0.036 0.000 1.133 201 M CB -0.219 32.347 32.600 -0.057 0.000 1.356 201 M HN -0.005 nan 8.290 nan 0.000 0.415 202 L N 0.736 121.927 121.223 -0.054 0.000 1.963 202 L HA -0.324 4.016 4.340 -0.000 0.000 0.220 202 L C 2.325 179.305 176.870 0.184 0.000 1.076 202 L CA 1.928 56.794 54.840 0.042 0.000 0.772 202 L CB -1.334 40.683 42.059 -0.070 0.000 0.892 202 L HN 0.301 nan 8.230 nan 0.000 0.435 203 D N -0.100 120.464 120.400 0.275 0.000 2.127 203 D HA -0.274 4.366 4.640 -0.000 0.000 0.190 203 D C 1.973 178.348 176.300 0.125 0.000 1.000 203 D CA 1.587 55.738 54.000 0.251 0.000 0.839 203 D CB -0.235 40.718 40.800 0.255 0.000 0.955 203 D HN 0.379 nan 8.370 nan 0.000 0.446 204 E N 0.133 120.387 120.200 0.089 0.000 2.533 204 E HA -0.129 4.221 4.350 -0.000 0.000 0.201 204 E C 1.267 177.895 176.600 0.047 0.000 1.097 204 E CA 0.470 56.903 56.400 0.054 0.000 0.887 204 E CB 0.114 29.837 29.700 0.038 0.000 0.855 204 E HN 0.084 nan 8.360 nan 0.000 0.540 205 K N -1.237 119.200 120.400 0.061 0.000 2.438 205 K HA 0.119 4.439 4.320 -0.000 0.000 0.206 205 K C 0.570 177.206 176.600 0.061 0.000 1.081 205 K CA 0.620 56.939 56.287 0.054 0.000 1.053 205 K CB 0.770 33.303 32.500 0.056 0.000 0.908 205 K HN 0.163 nan 8.250 nan 0.000 0.556 206 G N 2.053 110.894 108.800 0.069 0.000 2.160 206 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.244 206 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.244 206 G C -0.018 174.924 174.900 0.070 0.000 1.022 206 G CA 0.263 45.397 45.100 0.056 0.000 0.741 206 G HN 0.229 nan 8.290 nan 0.000 0.508 207 I N 0.156 120.801 120.570 0.125 0.000 2.566 207 I HA 0.605 4.775 4.170 -0.000 0.000 0.303 207 I C 0.794 177.010 176.117 0.165 0.000 0.983 207 I CA -0.507 60.892 61.300 0.165 0.000 1.235 207 I CB 1.795 39.951 38.000 0.260 0.000 1.386 207 I HN 0.260 nan 8.210 nan 0.000 0.494 208 A N 7.169 130.043 122.820 0.091 0.000 2.280 208 A HA 0.508 4.828 4.320 -0.000 0.000 0.320 208 A C -0.522 177.057 177.584 -0.007 0.000 1.366 208 A CA -0.617 51.386 52.037 -0.057 0.000 0.938 208 A CB 0.139 19.065 19.000 -0.124 0.000 1.157 208 A HN 0.774 nan 8.150 nan 0.000 0.536 209 W N 1.523 122.765 121.300 -0.097 0.000 2.762 209 W HA 0.817 5.477 4.660 -0.000 0.000 0.355 209 W C -0.390 176.005 176.519 -0.206 0.000 1.124 209 W CA -0.658 56.548 57.345 -0.231 0.000 1.141 209 W CB 0.938 30.269 29.460 -0.216 0.000 1.432 209 W HN 1.001 nan 8.180 nan 0.000 0.586 210 S N 0.353 116.048 115.700 -0.007 0.000 2.542 210 S HA 0.614 5.084 4.470 -0.000 0.000 0.276 210 S C -1.360 173.275 174.600 0.059 0.000 1.148 210 S CA -0.973 57.204 58.200 -0.038 0.000 0.886 210 S CB 1.221 64.407 63.200 -0.024 0.000 1.109 210 S HN 0.504 nan 8.310 nan 0.000 0.458 211 L N 3.615 124.821 121.223 -0.030 0.000 2.325 211 L HA 0.642 4.982 4.340 -0.000 0.000 0.279 211 L C -0.060 176.579 176.870 -0.385 0.000 1.054 211 L CA -0.692 54.160 54.840 0.021 0.000 0.804 211 L CB 0.786 42.945 42.059 0.166 0.000 1.200 211 L HN 0.712 nan 8.230 nan 0.000 0.436 212 H N 0.482 119.615 119.070 0.105 0.000 2.806 212 H HA 0.142 4.698 4.556 -0.000 0.000 0.367 212 H C -0.070 175.253 175.328 -0.009 0.000 1.136 212 H CA -0.515 55.556 56.048 0.039 0.000 1.178 212 H CB 2.270 32.031 29.762 -0.001 0.000 1.718 212 H HN 0.645 nan 8.280 nan 0.000 0.540 213 S N 0.967 116.754 115.700 0.145 0.000 2.701 213 S HA 0.090 4.560 4.470 -0.000 0.000 0.220 213 S C 0.644 175.384 174.600 0.233 0.000 0.954 213 S CA 0.099 58.414 58.200 0.191 0.000 0.936 213 S CB -0.180 63.135 63.200 0.191 0.000 0.777 213 S HN 0.624 nan 8.310 nan 0.000 0.518 214 S N -0.725 114.999 115.700 0.040 0.000 2.595 214 S HA 0.521 4.991 4.470 -0.000 0.000 0.270 214 S C 0.262 174.802 174.600 -0.100 0.000 1.145 214 S CA -0.939 57.285 58.200 0.039 0.000 0.825 214 S CB -0.017 63.269 63.200 0.144 0.000 1.107 214 S HN 0.072 nan 8.310 nan 0.000 0.461 215 I N 0.878 121.423 120.570 -0.042 0.000 2.333 215 I HA 0.015 4.185 4.170 -0.000 0.000 0.246 215 I C 2.430 178.497 176.117 -0.083 0.000 1.106 215 I CA 1.162 62.421 61.300 -0.069 0.000 1.411 215 I CB -0.255 37.754 38.000 0.016 0.000 1.082 215 I HN 0.849 nan 8.210 nan 0.000 0.420 216 E N 0.833 121.016 120.200 -0.028 0.000 2.516 216 E HA -0.143 4.206 4.350 -0.000 0.000 0.199 216 E C 1.670 178.219 176.600 -0.085 0.000 1.069 216 E CA 0.327 56.704 56.400 -0.038 0.000 0.876 216 E CB 0.183 29.900 29.700 0.028 0.000 0.843 216 E HN 0.455 nan 8.360 nan 0.000 0.530 217 E N -0.664 119.462 120.200 -0.122 0.000 2.158 217 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 217 E C 1.686 178.094 176.600 -0.321 0.000 0.982 217 E CA 1.283 57.584 56.400 -0.164 0.000 0.823 217 E CB 0.376 30.011 29.700 -0.107 0.000 0.766 217 E HN 0.266 nan 8.360 nan 0.000 0.468 218 V N -1.797 117.854 119.914 -0.439 0.000 3.578 218 V HA 0.129 4.249 4.120 -0.000 0.000 0.290 218 V C 1.836 177.689 176.094 -0.402 0.000 1.376 218 V CA -0.022 61.914 62.300 -0.607 0.000 1.083 218 V CB 0.405 31.654 31.823 -0.956 0.000 0.911 218 V HN 0.046 nan 8.190 nan 0.000 0.433 219 M N 3.022 122.459 119.600 -0.273 0.000 2.149 219 M HA 0.097 4.577 4.480 -0.000 0.000 0.261 219 M C 1.809 177.973 176.300 -0.227 0.000 1.064 219 M CA 2.402 57.570 55.300 -0.220 0.000 1.102 219 M CB -0.635 31.860 32.600 -0.175 0.000 1.369 219 M HN 0.430 nan 8.290 nan 0.000 0.408 220 A N -1.818 120.868 122.820 -0.222 0.000 2.307 220 A HA 0.162 4.482 4.320 -0.000 0.000 0.218 220 A C 1.711 179.176 177.584 -0.200 0.000 1.228 220 A CA 0.581 52.499 52.037 -0.199 0.000 0.857 220 A CB -0.508 18.386 19.000 -0.176 0.000 0.897 220 A HN 0.508 nan 8.150 nan 0.000 0.495 221 E N -0.182 119.874 120.200 -0.240 0.000 2.065 221 E HA 0.059 4.409 4.350 -0.000 0.000 0.191 221 E C 1.005 177.494 176.600 -0.184 0.000 0.960 221 E CA 0.923 57.180 56.400 -0.238 0.000 0.824 221 E CB -0.033 29.463 29.700 -0.340 0.000 0.793 221 E HN 0.449 nan 8.360 nan 0.000 0.459 222 V N 0.475 120.302 119.914 -0.145 0.000 2.843 222 V HA 0.087 4.207 4.120 -0.000 0.000 0.305 222 V C 0.477 176.559 176.094 -0.020 0.000 1.065 222 V CA 0.107 62.420 62.300 0.022 0.000 1.116 222 V CB 1.256 33.071 31.823 -0.013 0.000 0.968 222 V HN 0.131 nan 8.190 nan 0.000 0.487 223 D N 2.300 122.722 120.400 0.036 0.000 2.262 223 D HA 0.216 4.856 4.640 -0.000 0.000 0.212 223 D C 0.385 176.682 176.300 -0.005 0.000 0.964 223 D CA 1.105 55.100 54.000 -0.009 0.000 0.875 223 D CB 0.526 41.325 40.800 -0.002 0.000 0.996 223 D HN 0.464 nan 8.370 nan 0.000 0.497 224 I N 1.965 122.556 120.570 0.034 0.000 2.447 224 I HA 0.174 4.344 4.170 -0.000 0.000 0.287 224 I C -0.628 175.554 176.117 0.108 0.000 1.023 224 I CA -0.800 60.538 61.300 0.064 0.000 1.083 224 I CB 2.205 40.251 38.000 0.076 0.000 1.245 224 I HN -0.154 nan 8.210 nan 0.000 0.434 225 L N 8.530 129.815 121.223 0.103 0.000 2.314 225 L HA 0.331 4.671 4.340 -0.000 0.000 0.275 225 L C -1.071 175.895 176.870 0.159 0.000 1.068 225 L CA -0.382 54.524 54.840 0.111 0.000 0.894 225 L CB 0.179 42.267 42.059 0.050 0.000 1.275 225 L HN 0.378 nan 8.230 nan 0.000 0.432 226 Y N 5.700 126.045 120.300 0.076 0.000 2.504 226 Y HA 0.419 4.969 4.550 -0.000 0.000 0.351 226 Y C -0.059 175.844 175.900 0.005 0.000 0.988 226 Y CA -0.441 57.693 58.100 0.056 0.000 1.239 226 Y CB 0.461 38.965 38.460 0.074 0.000 1.128 226 Y HN 0.457 nan 8.280 nan 0.000 0.525 227 M N 5.043 124.495 119.600 -0.247 0.000 2.277 227 M HA 0.313 4.793 4.480 -0.000 0.000 0.350 227 M C 0.096 175.999 176.300 -0.661 0.000 1.180 227 M CA -0.208 54.938 55.300 -0.257 0.000 1.103 227 M CB 1.166 33.709 32.600 -0.096 0.000 1.577 227 M HN 0.654 nan 8.290 nan 0.000 0.459 228 T N -0.027 114.324 114.554 -0.338 0.000 2.916 228 T HA 0.664 5.014 4.350 -0.000 0.000 0.292 228 T C -0.405 174.252 174.700 -0.072 0.000 1.055 228 T CA -1.116 60.786 62.100 -0.330 0.000 1.009 228 T CB 2.556 71.397 68.868 -0.044 0.000 1.118 228 T HN 0.734 nan 8.240 nan 0.000 0.497 229 R N 0.970 121.493 120.500 0.038 0.000 2.459 229 R HA 0.560 4.900 4.340 -0.000 0.000 0.281 229 R C -0.653 175.713 176.300 0.109 0.000 1.050 229 R CA -0.654 55.528 56.100 0.136 0.000 1.055 229 R CB 0.791 31.195 30.300 0.172 0.000 1.045 229 R HN 0.593 nan 8.270 nan 0.000 0.495 230 V N 5.110 125.089 119.914 0.108 0.000 2.485 230 V HA -0.026 4.093 4.120 -0.000 0.000 0.287 230 V C 0.350 176.504 176.094 0.100 0.000 1.022 230 V CA 0.188 62.557 62.300 0.115 0.000 1.067 230 V CB 1.282 33.168 31.823 0.106 0.000 0.967 230 V HN 0.748 nan 8.190 nan 0.000 0.479 231 Q N 5.501 125.368 119.800 0.111 0.000 3.254 231 Q HA 0.019 4.359 4.340 -0.000 0.000 0.315 231 Q C 1.569 177.566 176.000 -0.004 0.000 1.405 231 Q CA -0.133 55.703 55.803 0.056 0.000 0.966 231 Q CB -0.318 28.457 28.738 0.063 0.000 1.706 231 Q HN 0.886 nan 8.270 nan 0.000 0.525 232 K N -0.217 120.204 120.400 0.035 0.000 2.228 232 K HA -0.246 4.074 4.320 -0.000 0.000 0.205 232 K C 0.512 177.134 176.600 0.038 0.000 1.045 232 K CA 1.816 58.137 56.287 0.055 0.000 0.931 232 K CB 0.071 32.589 32.500 0.030 0.000 0.727 232 K HN 0.203 nan 8.250 nan 0.000 0.458 233 E N 0.895 121.092 120.200 -0.004 0.000 2.208 233 E HA -0.055 4.294 4.350 -0.000 0.000 0.193 233 E C 1.699 178.256 176.600 -0.072 0.000 0.988 233 E CA 0.828 57.222 56.400 -0.011 0.000 0.828 233 E CB -0.008 29.690 29.700 -0.002 0.000 0.763 233 E HN 0.338 nan 8.360 nan 0.000 0.478 234 R N 0.147 120.533 120.500 -0.189 0.000 2.334 234 R HA 0.234 4.574 4.340 -0.000 0.000 0.216 234 R C 0.169 176.061 176.300 -0.679 0.000 0.905 234 R CA -0.209 55.656 56.100 -0.393 0.000 1.064 234 R CB 0.254 30.280 30.300 -0.456 0.000 1.046 234 R HN 0.140 nan 8.270 nan 0.000 0.508 235 L N 1.608 122.585 121.223 -0.411 0.000 2.461 235 L HA -0.004 4.336 4.340 -0.000 0.000 0.272 235 L C 0.161 176.857 176.870 -0.291 0.000 1.197 235 L CA 0.284 54.950 54.840 -0.289 0.000 0.836 235 L CB 0.436 42.560 42.059 0.108 0.000 1.105 235 L HN 0.056 nan 8.230 nan 0.000 0.477 236 D N 2.709 122.950 120.400 -0.266 0.000 2.210 236 D HA 0.210 4.850 4.640 -0.000 0.000 0.249 236 D C -1.764 174.081 176.300 -0.758 0.000 1.062 236 D CA -1.552 52.245 54.000 -0.339 0.000 0.891 236 D CB 1.781 42.511 40.800 -0.116 0.000 1.186 236 D HN 0.154 nan 8.370 nan 0.000 0.432 237 P HA -0.232 nan 4.420 nan 0.000 0.216 237 P C 1.279 178.364 177.300 -0.358 0.000 1.157 237 P CA 1.640 64.255 63.100 -0.807 0.000 0.880 237 P CB -0.046 31.498 31.700 -0.260 0.000 0.791 238 S N -0.587 114.996 115.700 -0.196 0.000 2.419 238 S HA -0.203 4.267 4.470 -0.000 0.000 0.235 238 S C 1.759 176.335 174.600 -0.040 0.000 1.019 238 S CA 1.389 59.547 58.200 -0.071 0.000 0.982 238 S CB -1.100 62.075 63.200 -0.042 0.000 0.789 238 S HN 0.194 nan 8.310 nan 0.000 0.490 239 E N -0.622 119.526 120.200 -0.087 0.000 2.489 239 E HA 0.140 4.490 4.350 -0.000 0.000 0.193 239 E C 0.507 177.175 176.600 0.113 0.000 1.057 239 E CA -0.102 56.310 56.400 0.020 0.000 0.866 239 E CB -0.065 29.674 29.700 0.066 0.000 0.916 239 E HN 0.568 nan 8.360 nan 0.000 0.500 240 Y N 0.028 120.350 120.300 0.037 0.000 2.639 240 Y HA -0.020 4.530 4.550 -0.000 0.000 0.297 240 Y C 2.060 177.973 175.900 0.022 0.000 1.151 240 Y CA 0.283 58.398 58.100 0.025 0.000 1.335 240 Y CB -0.670 37.799 38.460 0.015 0.000 0.994 240 Y HN 0.117 nan 8.280 nan 0.000 0.548 241 A N 0.264 123.191 122.820 0.178 0.000 2.024 241 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 241 A C 1.601 179.235 177.584 0.083 0.000 1.164 241 A CA 1.895 53.994 52.037 0.103 0.000 0.643 241 A CB -0.720 18.324 19.000 0.074 0.000 0.806 241 A HN 0.543 nan 8.150 nan 0.000 0.451 242 N N -0.440 118.325 118.700 0.108 0.000 2.238 242 N HA 0.203 4.943 4.740 -0.000 0.000 0.222 242 N C 0.763 176.327 175.510 0.091 0.000 1.133 242 N CA 0.485 53.587 53.050 0.086 0.000 0.854 242 N CB 0.821 39.368 38.487 0.101 0.000 1.041 242 N HN 0.307 nan 8.380 nan 0.000 0.510 243 V N -2.634 117.332 119.914 0.086 0.000 3.141 243 V HA 0.064 4.184 4.120 -0.000 0.000 0.265 243 V C 0.951 177.062 176.094 0.028 0.000 1.126 243 V CA 0.825 63.161 62.300 0.061 0.000 1.141 243 V CB -0.536 31.286 31.823 -0.002 0.000 0.743 243 V HN 0.093 nan 8.190 nan 0.000 0.492 244 K N 1.467 121.877 120.400 0.016 0.000 2.098 244 K HA 0.713 5.033 4.320 -0.000 0.000 0.258 244 K C 0.119 176.718 176.600 -0.001 0.000 0.973 244 K CA -0.280 56.008 56.287 0.000 0.000 0.898 244 K CB 1.503 33.994 32.500 -0.014 0.000 1.057 244 K HN 0.311 nan 8.250 nan 0.000 0.447 245 A N 2.318 125.138 122.820 0.000 0.000 2.524 245 A HA 0.013 4.333 4.320 -0.000 0.000 0.250 245 A C 1.021 178.562 177.584 -0.072 0.000 1.078 245 A CA 0.346 52.384 52.037 0.003 0.000 0.761 245 A CB 0.069 19.086 19.000 0.027 0.000 1.012 245 A HN 0.802 nan 8.150 nan 0.000 0.500 246 Q N 1.345 121.047 119.800 -0.163 0.000 2.297 246 Q HA 0.179 4.519 4.340 -0.000 0.000 0.203 246 Q C -0.973 174.606 176.000 -0.702 0.000 0.931 246 Q CA 0.724 56.244 55.803 -0.472 0.000 0.885 246 Q CB 0.237 28.566 28.738 -0.681 0.000 0.991 246 Q HN 0.769 nan 8.270 nan 0.000 0.498 247 F N 0.623 120.604 119.950 0.053 0.000 2.434 247 F HA 0.427 4.954 4.527 -0.000 0.000 0.355 247 F C -0.747 175.080 175.800 0.045 0.000 1.115 247 F CA -1.053 56.978 58.000 0.052 0.000 1.010 247 F CB 1.348 40.385 39.000 0.062 0.000 1.234 247 F HN -0.317 nan 8.300 nan 0.000 0.439 248 V N 4.458 124.465 119.914 0.155 0.000 2.483 248 V HA 0.415 4.535 4.120 -0.000 0.000 0.295 248 V C -0.475 175.682 176.094 0.104 0.000 1.035 248 V CA -0.823 61.539 62.300 0.104 0.000 0.896 248 V CB 2.086 33.942 31.823 0.055 0.000 0.986 248 V HN 0.580 nan 8.190 nan 0.000 0.447 249 L N 6.114 127.389 121.223 0.087 0.000 2.282 249 L HA 0.575 4.915 4.340 -0.000 0.000 0.288 249 L C 0.064 176.977 176.870 0.071 0.000 1.033 249 L CA 0.243 55.131 54.840 0.081 0.000 0.807 249 L CB 0.689 42.795 42.059 0.080 0.000 1.209 249 L HN 0.553 nan 8.230 nan 0.000 0.423 250 R N 3.355 123.899 120.500 0.073 0.000 2.732 250 R HA 0.547 4.887 4.340 -0.000 0.000 0.278 250 R C 0.435 176.785 176.300 0.083 0.000 0.976 250 R CA -0.147 55.995 56.100 0.070 0.000 0.963 250 R CB 1.887 32.222 30.300 0.058 0.000 1.150 250 R HN 0.806 nan 8.270 nan 0.000 0.478 251 A N 0.760 123.632 122.820 0.087 0.000 2.239 251 A HA -0.085 4.235 4.320 -0.000 0.000 0.209 251 A C 1.453 179.096 177.584 0.099 0.000 1.171 251 A CA 1.236 53.334 52.037 0.102 0.000 0.768 251 A CB -0.255 18.806 19.000 0.102 0.000 0.790 251 A HN 0.724 nan 8.150 nan 0.000 0.478 252 S N -0.697 115.053 115.700 0.083 0.000 2.497 252 S HA -0.013 4.457 4.470 -0.000 0.000 0.218 252 S C 0.814 175.490 174.600 0.128 0.000 1.023 252 S CA 0.475 58.721 58.200 0.078 0.000 0.913 252 S CB -0.157 63.061 63.200 0.029 0.000 0.800 252 S HN 0.447 nan 8.310 nan 0.000 0.505 253 D N 2.208 122.683 120.400 0.125 0.000 2.348 253 D HA 0.089 4.729 4.640 -0.000 0.000 0.216 253 D C 1.460 177.855 176.300 0.158 0.000 0.970 253 D CA 0.450 54.550 54.000 0.166 0.000 0.889 253 D CB -0.304 40.554 40.800 0.096 0.000 0.912 253 D HN 0.402 nan 8.370 nan 0.000 0.524 254 L N 1.205 122.490 121.223 0.103 0.000 2.554 254 L HA -0.038 4.302 4.340 -0.000 0.000 0.226 254 L C 2.377 179.234 176.870 -0.020 0.000 1.137 254 L CA 0.151 54.980 54.840 -0.019 0.000 0.863 254 L CB -0.520 41.541 42.059 0.003 0.000 0.985 254 L HN 0.191 nan 8.230 nan 0.000 0.451 255 H N 1.206 120.276 119.070 0.001 0.000 2.357 255 H HA -0.190 4.366 4.556 -0.000 0.000 0.296 255 H C 1.179 176.508 175.328 0.002 0.000 1.108 255 H CA 1.956 58.014 56.048 0.016 0.000 1.273 255 H CB -0.510 29.259 29.762 0.012 0.000 1.367 255 H HN 0.507 nan 8.280 nan 0.000 0.498 256 N N 1.303 119.471 118.700 -0.886 0.000 2.236 256 N HA 0.204 4.944 4.740 -0.000 0.000 0.196 256 N C 0.345 175.670 175.510 -0.307 0.000 1.114 256 N CA 0.313 53.020 53.050 -0.573 0.000 0.859 256 N CB 0.051 38.121 38.487 -0.694 0.000 0.982 256 N HN 0.475 nan 8.380 nan 0.000 0.493 257 A N 1.215 123.875 122.820 -0.267 0.000 2.407 257 A HA 0.177 4.497 4.320 -0.000 0.000 0.248 257 A C 0.522 178.022 177.584 -0.140 0.000 1.082 257 A CA -0.434 51.461 52.037 -0.236 0.000 0.785 257 A CB 0.422 19.205 19.000 -0.362 0.000 1.020 257 A HN 0.177 nan 8.150 nan 0.000 0.489 258 K N 0.913 121.237 120.400 -0.126 0.000 2.527 258 K HA 0.050 4.370 4.320 -0.000 0.000 0.278 258 K C 1.294 177.924 176.600 0.051 0.000 0.981 258 K CA 0.569 56.819 56.287 -0.061 0.000 1.009 258 K CB 0.486 32.935 32.500 -0.086 0.000 0.895 258 K HN 0.765 nan 8.250 nan 0.000 0.493 259 A N 3.143 125.996 122.820 0.055 0.000 2.014 259 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 259 A C 1.606 179.221 177.584 0.052 0.000 1.163 259 A CA 1.367 53.461 52.037 0.095 0.000 0.652 259 A CB -0.354 18.653 19.000 0.012 0.000 0.808 259 A HN 0.903 nan 8.150 nan 0.000 0.449 260 N N -0.019 118.681 118.700 0.001 0.000 2.515 260 N HA -0.029 4.711 4.740 -0.000 0.000 0.185 260 N C 0.782 176.268 175.510 -0.041 0.000 1.109 260 N CA 0.548 53.568 53.050 -0.050 0.000 0.903 260 N CB -0.456 37.987 38.487 -0.073 0.000 0.969 260 N HN 0.591 nan 8.380 nan 0.000 0.450 261 M N 0.961 120.585 119.600 0.040 0.000 2.245 261 M HA 0.264 4.744 4.480 -0.000 0.000 0.344 261 M C -0.715 175.659 176.300 0.124 0.000 1.170 261 M CA 0.286 55.603 55.300 0.028 0.000 1.135 261 M CB 0.884 33.457 32.600 -0.045 0.000 1.574 261 M HN -0.271 nan 8.290 nan 0.000 0.452 262 K N 3.896 124.306 120.400 0.017 0.000 2.378 262 K HA 0.547 4.867 4.320 -0.000 0.000 0.252 262 K C -1.648 175.016 176.600 0.106 0.000 0.931 262 K CA -0.682 55.623 56.287 0.031 0.000 0.794 262 K CB 2.237 34.600 32.500 -0.228 0.000 1.181 262 K HN 0.691 nan 8.250 nan 0.000 0.425 263 V N 4.787 124.823 119.914 0.202 0.000 2.385 263 V HA 0.381 4.501 4.120 -0.000 0.000 0.269 263 V C 0.378 176.648 176.094 0.294 0.000 1.043 263 V CA -0.699 61.736 62.300 0.225 0.000 0.906 263 V CB 0.390 32.380 31.823 0.279 0.000 0.995 263 V HN 0.476 nan 8.190 nan 0.000 0.467 264 L N 4.285 125.627 121.223 0.198 0.000 2.313 264 L HA 0.759 5.099 4.340 -0.000 0.000 0.268 264 L C -0.410 176.413 176.870 -0.080 0.000 1.010 264 L CA -0.771 54.160 54.840 0.151 0.000 0.814 264 L CB 1.863 44.027 42.059 0.174 0.000 1.304 264 L HN 0.605 nan 8.230 nan 0.000 0.441 265 H N 1.700 120.626 119.070 -0.241 0.000 3.163 265 H HA 0.159 4.714 4.556 -0.000 0.000 0.322 265 H C -2.526 172.651 175.328 -0.252 0.000 1.047 265 H CA -1.086 54.731 56.048 -0.384 0.000 1.418 265 H CB 2.890 32.453 29.762 -0.333 0.000 2.016 265 H HN 0.241 nan 8.280 nan 0.000 0.454 266 P HA -0.018 nan 4.420 nan 0.000 0.218 266 P C -0.030 177.392 177.300 0.203 0.000 1.149 266 P CA 0.517 63.684 63.100 0.113 0.000 0.817 266 P CB 1.256 33.028 31.700 0.119 0.000 0.785 267 L N -3.001 118.468 121.223 0.409 0.000 0.584 267 L HA -0.096 4.244 4.340 -0.000 0.000 0.356 267 L C -2.508 174.432 176.870 0.117 0.000 1.004 267 L CA -0.921 53.964 54.840 0.075 0.000 1.223 267 L CB -1.538 40.502 42.059 -0.032 0.000 0.012 267 L HN 0.018 nan 8.230 nan 0.000 0.091 268 P HA 0.475 nan 4.420 nan 0.000 0.278 268 P C -1.502 175.673 177.300 -0.209 0.000 1.266 268 P CA -0.659 62.393 63.100 -0.080 0.000 0.807 268 P CB 0.682 32.371 31.700 -0.020 0.000 1.094 269 R N -0.287 119.986 120.500 -0.378 0.000 2.637 269 R HA 0.618 4.958 4.340 -0.000 0.000 0.291 269 R C -0.061 176.143 176.300 -0.160 0.000 0.963 269 R CA -0.854 55.017 56.100 -0.382 0.000 0.901 269 R CB 0.520 30.429 30.300 -0.652 0.000 1.160 269 R HN 0.067 nan 8.270 nan 0.000 0.457 270 V N 0.557 120.427 119.914 -0.072 0.000 2.693 270 V HA 0.000 4.120 4.120 -0.000 0.000 0.223 270 V C 0.719 176.791 176.094 -0.037 0.000 1.131 270 V CA 1.334 63.612 62.300 -0.037 0.000 1.177 270 V CB -0.103 31.718 31.823 -0.004 0.000 0.852 270 V HN 1.059 nan 8.190 nan 0.000 0.507 271 D N -0.629 119.762 120.400 -0.015 0.000 2.525 271 D HA -0.050 4.590 4.640 -0.000 0.000 0.231 271 D C 1.415 177.717 176.300 0.002 0.000 1.216 271 D CA 0.317 54.311 54.000 -0.011 0.000 0.813 271 D CB -0.366 40.432 40.800 -0.002 0.000 1.108 271 D HN 0.575 nan 8.370 nan 0.000 0.524 272 E N 1.401 121.610 120.200 0.015 0.000 2.478 272 E HA -0.030 4.320 4.350 -0.000 0.000 0.198 272 E C 0.423 177.042 176.600 0.031 0.000 1.046 272 E CA 0.248 56.677 56.400 0.049 0.000 0.870 272 E CB 0.274 30.030 29.700 0.095 0.000 0.818 272 E HN 0.382 nan 8.360 nan 0.000 0.527 273 I N 1.508 122.059 120.570 -0.032 0.000 2.468 273 I HA 0.373 4.543 4.170 -0.000 0.000 0.285 273 I C -0.318 175.774 176.117 -0.041 0.000 1.039 273 I CA -1.103 60.161 61.300 -0.061 0.000 1.074 273 I CB 1.829 39.694 38.000 -0.226 0.000 1.228 273 I HN -0.066 nan 8.210 nan 0.000 0.436 274 A N 3.597 126.427 122.820 0.016 0.000 2.440 274 A HA 0.303 4.623 4.320 -0.000 0.000 0.251 274 A C 1.478 179.100 177.584 0.063 0.000 1.089 274 A CA 0.153 52.211 52.037 0.035 0.000 0.779 274 A CB 0.398 19.426 19.000 0.047 0.000 1.022 274 A HN 0.907 nan 8.150 nan 0.000 0.492 275 T N -0.391 114.200 114.554 0.063 0.000 2.897 275 T HA -0.198 4.152 4.350 -0.000 0.000 0.271 275 T C 0.987 175.757 174.700 0.117 0.000 1.084 275 T CA 1.790 63.950 62.100 0.099 0.000 1.123 275 T CB -0.521 68.394 68.868 0.078 0.000 0.865 275 T HN 0.768 nan 8.240 nan 0.000 0.496 276 D N 1.131 121.587 120.400 0.094 0.000 2.312 276 D HA -0.045 4.595 4.640 -0.000 0.000 0.211 276 D C 1.936 178.307 176.300 0.119 0.000 0.964 276 D CA 0.424 54.479 54.000 0.092 0.000 0.877 276 D CB -0.727 40.116 40.800 0.071 0.000 0.924 276 D HN 0.459 nan 8.370 nan 0.000 0.515 277 V N 1.075 121.080 119.914 0.151 0.000 2.427 277 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 277 V C 1.719 177.940 176.094 0.212 0.000 1.051 277 V CA 1.799 64.215 62.300 0.193 0.000 1.048 277 V CB -0.690 31.274 31.823 0.235 0.000 0.666 277 V HN 0.024 nan 8.190 nan 0.000 0.456 278 D N 0.397 120.954 120.400 0.262 0.000 2.220 278 D HA -0.225 4.415 4.640 -0.000 0.000 0.198 278 D C 2.144 178.511 176.300 0.111 0.000 1.001 278 D CA 1.523 55.668 54.000 0.241 0.000 0.875 278 D CB -0.155 40.830 40.800 0.307 0.000 0.921 278 D HN 0.467 nan 8.370 nan 0.000 0.454 279 K N -0.249 120.212 120.400 0.101 0.000 2.128 279 K HA 0.048 4.368 4.320 -0.000 0.000 0.202 279 K C 0.972 177.604 176.600 0.053 0.000 1.050 279 K CA 0.569 56.893 56.287 0.062 0.000 0.966 279 K CB -0.373 32.161 32.500 0.057 0.000 0.759 279 K HN 0.186 nan 8.250 nan 0.000 0.454 280 T N 0.715 115.316 114.554 0.079 0.000 2.939 280 T HA 0.014 4.364 4.350 -0.000 0.000 0.319 280 T C -2.027 172.700 174.700 0.044 0.000 1.082 280 T CA -1.181 60.966 62.100 0.077 0.000 1.133 280 T CB 0.545 69.505 68.868 0.154 0.000 1.019 280 T HN -0.082 nan 8.240 nan 0.000 0.548 281 P HA 0.082 nan 4.420 nan 0.000 0.249 281 P C 0.915 178.164 177.300 -0.085 0.000 1.241 281 P CA 0.432 63.496 63.100 -0.060 0.000 0.781 281 P CB -0.022 31.597 31.700 -0.135 0.000 1.088 282 H N -0.176 118.948 119.070 0.090 0.000 2.431 282 H HA 0.259 4.815 4.556 -0.000 0.000 0.295 282 H C 0.908 176.318 175.328 0.137 0.000 1.038 282 H CA 0.202 56.304 56.048 0.090 0.000 1.360 282 H CB -0.369 29.433 29.762 0.066 0.000 1.433 282 H HN 0.028 nan 8.280 nan 0.000 0.536 283 A N 1.191 124.127 122.820 0.192 0.000 2.537 283 A HA -0.093 4.227 4.320 -0.000 0.000 0.260 283 A C 0.421 177.951 177.584 -0.091 0.000 1.082 283 A CA 0.202 52.211 52.037 -0.048 0.000 0.765 283 A CB -0.524 18.356 19.000 -0.200 0.000 1.019 283 A HN 0.703 nan 8.150 nan 0.000 0.507 284 W N 4.008 125.088 121.300 -0.366 0.000 2.284 284 W HA 0.091 4.751 4.660 -0.000 0.000 0.334 284 W C 0.087 176.496 176.519 -0.183 0.000 0.917 284 W CA 0.042 57.260 57.345 -0.211 0.000 1.621 284 W CB 0.228 29.659 29.460 -0.047 0.000 1.129 284 W HN 1.045 nan 8.180 nan 0.000 0.528 285 Y N -1.295 118.969 120.300 -0.059 0.000 2.242 285 Y HA -0.100 4.450 4.550 -0.000 0.000 0.291 285 Y C 1.841 177.602 175.900 -0.233 0.000 1.137 285 Y CA 1.099 59.091 58.100 -0.181 0.000 1.181 285 Y CB -1.652 36.591 38.460 -0.362 0.000 0.989 285 Y HN -0.235 nan 8.280 nan 0.000 0.527 286 F N 0.570 120.437 119.950 -0.138 0.000 2.259 286 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 286 F C 2.166 177.835 175.800 -0.218 0.000 1.088 286 F CA 0.805 58.732 58.000 -0.120 0.000 1.358 286 F CB -0.686 38.227 39.000 -0.146 0.000 1.040 286 F HN 0.035 nan 8.300 nan 0.000 0.505 287 Q N 0.174 119.799 119.800 -0.292 0.000 2.083 287 Q HA -0.195 4.145 4.340 -0.000 0.000 0.198 287 Q C 2.330 178.256 176.000 -0.123 0.000 0.969 287 Q CA 1.618 57.182 55.803 -0.398 0.000 0.838 287 Q CB -0.666 27.408 28.738 -1.106 0.000 0.900 287 Q HN 0.566 nan 8.270 nan 0.000 0.436 288 Q N 0.066 119.827 119.800 -0.064 0.000 2.170 288 Q HA -0.156 4.184 4.340 -0.000 0.000 0.203 288 Q C 1.804 177.878 176.000 0.123 0.000 0.976 288 Q CA 1.540 57.441 55.803 0.163 0.000 0.858 288 Q CB -0.262 28.629 28.738 0.256 0.000 0.907 288 Q HN 0.321 nan 8.270 nan 0.000 0.433 289 A N 1.151 124.020 122.820 0.081 0.000 1.978 289 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 289 A C 2.325 179.918 177.584 0.016 0.000 1.170 289 A CA 1.570 53.649 52.037 0.069 0.000 0.636 289 A CB -1.258 17.807 19.000 0.108 0.000 0.810 289 A HN 0.631 nan 8.150 nan 0.000 0.448 290 G N -0.052 108.751 108.800 0.005 0.000 2.418 290 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 290 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 290 G C 1.340 176.133 174.900 -0.178 0.000 1.158 290 G CA 0.996 46.056 45.100 -0.067 0.000 0.771 290 G HN 0.719 nan 8.290 nan 0.000 0.545 291 N N 0.646 119.386 118.700 0.066 0.000 2.519 291 N HA -0.019 4.721 4.740 -0.000 0.000 0.186 291 N C 2.234 177.740 175.510 -0.008 0.000 1.062 291 N CA 0.365 53.572 53.050 0.262 0.000 0.910 291 N CB -0.068 38.806 38.487 0.646 0.000 0.958 291 N HN 0.342 nan 8.380 nan 0.000 0.445 292 G N 1.522 110.270 108.800 -0.085 0.000 2.442 292 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 292 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 292 G C 1.380 176.110 174.900 -0.283 0.000 1.141 292 G CA 0.383 45.394 45.100 -0.148 0.000 0.763 292 G HN 0.142 nan 8.290 nan 0.000 0.554 293 I N 0.731 121.045 120.570 -0.426 0.000 2.163 293 I HA -0.111 4.059 4.170 -0.000 0.000 0.243 293 I C 2.574 178.451 176.117 -0.400 0.000 1.085 293 I CA 0.945 61.953 61.300 -0.488 0.000 1.347 293 I CB -1.277 36.317 38.000 -0.677 0.000 1.044 293 I HN 0.109 nan 8.210 nan 0.000 0.408 294 F N 1.145 121.019 119.950 -0.127 0.000 2.084 294 F HA -0.047 4.480 4.527 -0.000 0.000 0.296 294 F C 2.672 178.289 175.800 -0.304 0.000 1.111 294 F CA 0.996 58.864 58.000 -0.220 0.000 1.224 294 F CB -1.702 37.104 39.000 -0.323 0.000 0.991 294 F HN 0.018 nan 8.300 nan 0.000 0.471 295 A N 0.013 122.723 122.820 -0.184 0.000 1.940 295 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 295 A C 2.310 179.812 177.584 -0.138 0.000 1.176 295 A CA 1.865 53.789 52.037 -0.188 0.000 0.631 295 A CB -0.755 18.167 19.000 -0.130 0.000 0.814 295 A HN 0.305 nan 8.150 nan 0.000 0.446 296 R N -0.637 119.739 120.500 -0.207 0.000 2.062 296 R HA -0.077 4.263 4.340 -0.000 0.000 0.229 296 R C 2.573 178.811 176.300 -0.103 0.000 1.128 296 R CA 1.571 57.499 56.100 -0.287 0.000 0.960 296 R CB -0.282 29.671 30.300 -0.579 0.000 0.855 296 R HN 0.711 nan 8.270 nan 0.000 0.432 297 Q N -0.110 119.651 119.800 -0.065 0.000 2.014 297 Q HA -0.218 4.122 4.340 -0.000 0.000 0.207 297 Q C 2.243 178.259 176.000 0.028 0.000 0.993 297 Q CA 1.686 57.496 55.803 0.011 0.000 0.850 297 Q CB -0.407 28.350 28.738 0.033 0.000 0.916 297 Q HN 0.373 nan 8.270 nan 0.000 0.417 298 A N 1.283 124.106 122.820 0.006 0.000 1.944 298 A HA -0.274 4.046 4.320 -0.000 0.000 0.222 298 A C 2.078 179.683 177.584 0.034 0.000 1.237 298 A CA 1.926 53.966 52.037 0.005 0.000 0.668 298 A CB -0.921 18.053 19.000 -0.044 0.000 0.830 298 A HN 0.330 nan 8.150 nan 0.000 0.471 299 L N -0.500 120.746 121.223 0.040 0.000 1.961 299 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 299 L C 2.503 179.437 176.870 0.106 0.000 1.072 299 L CA 1.966 56.856 54.840 0.083 0.000 0.749 299 L CB -1.024 41.105 42.059 0.117 0.000 0.889 299 L HN 0.474 nan 8.230 nan 0.000 0.432 300 L N -0.719 120.580 121.223 0.128 0.000 2.064 300 L HA -0.331 4.009 4.340 -0.000 0.000 0.216 300 L C 2.570 179.500 176.870 0.099 0.000 1.077 300 L CA 1.522 56.439 54.840 0.128 0.000 0.766 300 L CB -0.875 41.265 42.059 0.135 0.000 0.890 300 L HN 0.439 nan 8.230 nan 0.000 0.435 301 A N -0.026 122.845 122.820 0.085 0.000 1.858 301 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 301 A C 2.192 179.834 177.584 0.097 0.000 1.190 301 A CA 1.526 53.610 52.037 0.079 0.000 0.617 301 A CB -0.757 18.279 19.000 0.060 0.000 0.827 301 A HN 0.371 nan 8.150 nan 0.000 0.443 302 L N -0.072 121.208 121.223 0.095 0.000 2.131 302 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 302 L C 2.381 179.346 176.870 0.158 0.000 1.092 302 L CA 1.183 56.090 54.840 0.112 0.000 0.759 302 L CB -0.452 41.660 42.059 0.089 0.000 0.903 302 L HN 0.343 nan 8.230 nan 0.000 0.435 303 V N -1.483 118.504 119.914 0.122 0.000 2.446 303 V HA -0.138 3.982 4.120 -0.000 0.000 0.244 303 V C 1.938 178.072 176.094 0.066 0.000 1.039 303 V CA 0.974 63.314 62.300 0.065 0.000 1.045 303 V CB -0.317 31.521 31.823 0.024 0.000 0.681 303 V HN 0.323 nan 8.190 nan 0.000 0.459 304 L N 0.125 121.429 121.223 0.134 0.000 2.592 304 L HA 0.278 4.618 4.340 -0.000 0.000 0.227 304 L C 0.107 177.171 176.870 0.323 0.000 1.127 304 L CA 0.304 55.243 54.840 0.165 0.000 0.884 304 L CB -0.070 42.052 42.059 0.104 0.000 1.065 304 L HN 0.363 nan 8.230 nan 0.000 0.457 305 N N -0.054 118.862 118.700 0.359 0.000 2.461 305 N HA 0.208 4.948 4.740 -0.000 0.000 0.284 305 N C 0.476 175.954 175.510 -0.054 0.000 1.049 305 N CA -0.355 52.793 53.050 0.163 0.000 0.889 305 N CB 2.005 40.542 38.487 0.082 0.000 1.365 305 N HN -0.062 nan 8.380 nan 0.000 0.499 306 R N 0.363 120.530 120.500 -0.555 0.000 2.091 306 R HA -0.091 4.249 4.340 -0.000 0.000 0.238 306 R C -0.467 175.636 176.300 -0.329 0.000 1.136 306 R CA 1.394 56.963 56.100 -0.885 0.000 0.959 306 R CB 0.230 30.038 30.300 -0.820 0.000 0.856 306 R HN 0.495 nan 8.270 nan 0.000 0.437 307 D N -0.311 119.978 120.400 -0.185 0.000 2.476 307 D HA 0.242 4.882 4.640 -0.000 0.000 0.251 307 D C -1.517 174.755 176.300 -0.045 0.000 1.291 307 D CA -0.347 53.596 54.000 -0.095 0.000 0.939 307 D CB 1.103 41.852 40.800 -0.085 0.000 1.221 307 D HN -0.089 nan 8.370 nan 0.000 0.567 308 L N 2.979 124.190 121.223 -0.020 0.000 2.292 308 L HA 0.526 4.866 4.340 -0.000 0.000 0.284 308 L C -0.351 176.519 176.870 0.000 0.000 1.065 308 L CA -0.610 54.230 54.840 -0.000 0.000 0.806 308 L CB 1.636 43.705 42.059 0.017 0.000 1.175 308 L HN 0.224 nan 8.230 nan 0.000 0.431 309 V N 6.468 126.383 119.914 0.002 0.000 2.462 309 V HA 0.592 4.712 4.120 -0.000 0.000 0.288 309 V C -0.979 175.119 176.094 0.007 0.000 1.020 309 V CA -0.230 62.072 62.300 0.003 0.000 0.857 309 V CB 1.215 33.037 31.823 -0.001 0.000 1.013 309 V HN 0.665 nan 8.190 nan 0.000 0.431 310 L N 0.000 121.229 121.223 0.010 0.000 2.949 310 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 310 L CA 0.000 54.846 54.840 0.011 0.000 0.813 310 L CB 0.000 42.067 42.059 0.013 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502