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 2air_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.560 177.584 -0.041 0.000 1.274 1 A CA 0.000 51.955 52.037 -0.136 0.000 0.836 1 A CB 0.000 18.893 19.000 -0.177 0.000 0.831 2 N N 1.671 120.359 118.700 -0.021 0.000 2.453 2 N HA 0.206 4.946 4.740 -0.000 0.000 0.253 2 N C -2.000 173.559 175.510 0.082 0.000 1.252 2 N CA -0.269 52.803 53.050 0.038 0.000 0.917 2 N CB 0.959 39.477 38.487 0.052 0.000 1.117 2 N HN 0.027 nan 8.380 nan 0.000 0.442 3 P HA -0.111 nan 4.420 nan 0.000 0.217 3 P C 1.041 178.384 177.300 0.072 0.000 1.148 3 P CA 1.272 64.409 63.100 0.061 0.000 0.834 3 P CB 0.199 31.927 31.700 0.047 0.000 0.783 4 L N -4.025 117.249 121.223 0.085 0.000 2.607 4 L HA 0.135 4.474 4.340 -0.000 0.000 0.228 4 L C 0.682 177.602 176.870 0.082 0.000 1.123 4 L CA -0.677 54.205 54.840 0.071 0.000 0.890 4 L CB -0.441 41.656 42.059 0.064 0.000 1.103 4 L HN -0.042 nan 8.230 nan 0.000 0.468 5 Y N 2.497 122.794 120.300 -0.005 0.000 2.721 5 Y HA -0.109 4.441 4.550 -0.000 0.000 0.329 5 Y C 1.124 177.005 175.900 -0.032 0.000 1.211 5 Y CA 0.062 58.155 58.100 -0.011 0.000 1.512 5 Y CB 0.225 38.682 38.460 -0.006 0.000 1.249 5 Y HN 0.187 nan 8.280 nan 0.000 0.549 6 Q N 1.731 121.152 119.800 -0.633 0.000 2.452 6 Q HA -0.270 4.070 4.340 -0.000 0.000 0.248 6 Q C -0.509 175.280 176.000 -0.352 0.000 0.874 6 Q CA 1.109 56.586 55.803 -0.544 0.000 1.208 6 Q CB -0.942 27.444 28.738 -0.586 0.000 1.569 6 Q HN 0.663 nan 8.270 nan 0.000 0.579 7 K N 0.830 121.088 120.400 -0.236 0.000 2.087 7 K HA 0.335 4.655 4.320 -0.000 0.000 0.255 7 K C 0.192 176.662 176.600 -0.217 0.000 0.988 7 K CA -0.510 55.654 56.287 -0.205 0.000 0.915 7 K CB 0.632 33.095 32.500 -0.062 0.000 1.043 7 K HN 0.113 nan 8.250 nan 0.000 0.457 8 H N 1.891 120.952 119.070 -0.015 0.000 2.548 8 H HA 0.206 4.762 4.556 -0.000 0.000 0.331 8 H C 0.058 175.394 175.328 0.012 0.000 1.093 8 H CA -0.217 55.827 56.048 -0.007 0.000 1.367 8 H CB 0.856 30.611 29.762 -0.012 0.000 1.455 8 H HN 0.202 nan 8.280 nan 0.000 0.519 9 I N 5.475 126.133 120.570 0.147 0.000 2.361 9 I HA 0.101 4.271 4.170 -0.000 0.000 0.282 9 I C 1.131 177.312 176.117 0.107 0.000 1.075 9 I CA 0.136 61.505 61.300 0.115 0.000 1.205 9 I CB -0.198 37.872 38.000 0.117 0.000 1.406 9 I HN 0.571 nan 8.210 nan 0.000 0.481 10 I N 1.652 122.275 120.570 0.088 0.000 3.194 10 I HA 0.088 4.258 4.170 -0.000 0.000 0.271 10 I C 0.957 177.111 176.117 0.061 0.000 1.150 10 I CA 0.569 61.903 61.300 0.057 0.000 1.440 10 I CB 0.489 38.502 38.000 0.021 0.000 1.276 10 I HN 0.422 nan 8.210 nan 0.000 0.457 11 S N 0.142 115.880 115.700 0.064 0.000 2.521 11 S HA 0.333 4.802 4.470 -0.000 0.000 0.295 11 S C 0.424 175.070 174.600 0.076 0.000 1.098 11 S CA -0.592 57.648 58.200 0.066 0.000 0.999 11 S CB 1.743 64.970 63.200 0.046 0.000 1.034 11 S HN 0.189 nan 8.310 nan 0.000 0.483 12 I N 4.880 125.503 120.570 0.088 0.000 2.530 12 I HA -0.067 4.102 4.170 -0.000 0.000 0.257 12 I C 1.265 177.429 176.117 0.078 0.000 1.179 12 I CA 1.683 63.038 61.300 0.091 0.000 1.440 12 I CB -0.351 37.708 38.000 0.099 0.000 1.087 12 I HN 0.681 nan 8.210 nan 0.000 0.440 13 N N 0.603 119.343 118.700 0.066 0.000 2.459 13 N HA -0.092 4.648 4.740 -0.000 0.000 0.181 13 N C 1.006 176.542 175.510 0.043 0.000 1.046 13 N CA 0.933 54.014 53.050 0.053 0.000 0.904 13 N CB -0.236 38.278 38.487 0.044 0.000 0.964 13 N HN 0.377 nan 8.380 nan 0.000 0.444 14 D N -0.086 120.343 120.400 0.047 0.000 2.340 14 D HA 0.064 4.704 4.640 -0.000 0.000 0.220 14 D C -0.058 176.269 176.300 0.045 0.000 1.039 14 D CA 0.220 54.245 54.000 0.042 0.000 0.866 14 D CB 0.376 41.204 40.800 0.045 0.000 0.913 14 D HN 0.258 nan 8.370 nan 0.000 0.523 15 L N 1.606 122.861 121.223 0.054 0.000 2.257 15 L HA 0.179 4.518 4.340 -0.000 0.000 0.290 15 L C 0.929 177.827 176.870 0.045 0.000 1.044 15 L CA -0.553 54.321 54.840 0.057 0.000 0.810 15 L CB 1.363 43.468 42.059 0.075 0.000 1.193 15 L HN -0.121 nan 8.230 nan 0.000 0.425 16 S N 2.362 118.082 115.700 0.033 0.000 2.624 16 S HA 0.188 4.657 4.470 -0.000 0.000 0.263 16 S C 1.049 175.652 174.600 0.005 0.000 1.287 16 S CA -0.607 57.599 58.200 0.011 0.000 0.990 16 S CB 1.485 64.689 63.200 0.007 0.000 0.950 16 S HN 0.695 nan 8.310 nan 0.000 0.561 17 R N 1.047 121.519 120.500 -0.045 0.000 2.096 17 R HA -0.153 4.187 4.340 -0.000 0.000 0.240 17 R C 1.365 177.657 176.300 -0.013 0.000 1.139 17 R CA 2.516 58.558 56.100 -0.097 0.000 0.952 17 R CB -1.334 28.844 30.300 -0.202 0.000 0.854 17 R HN 0.818 nan 8.270 nan 0.000 0.436 18 D N 0.440 120.838 120.400 -0.002 0.000 2.144 18 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 18 D C 1.249 177.580 176.300 0.052 0.000 0.984 18 D CA 1.372 55.389 54.000 0.027 0.000 0.834 18 D CB -0.289 40.522 40.800 0.018 0.000 0.955 18 D HN 0.366 nan 8.370 nan 0.000 0.465 19 D N 0.933 121.364 120.400 0.051 0.000 2.097 19 D HA -0.099 4.541 4.640 -0.000 0.000 0.195 19 D C 2.493 178.846 176.300 0.089 0.000 0.989 19 D CA 0.424 54.462 54.000 0.064 0.000 0.827 19 D CB -0.352 40.484 40.800 0.060 0.000 0.966 19 D HN 0.242 nan 8.370 nan 0.000 0.456 20 L N 0.991 122.281 121.223 0.111 0.000 2.012 20 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 20 L C 2.241 179.215 176.870 0.174 0.000 1.073 20 L CA 0.949 55.886 54.840 0.162 0.000 0.748 20 L CB -0.511 41.692 42.059 0.241 0.000 0.891 20 L HN 0.019 nan 8.230 nan 0.000 0.431 21 N N 0.184 118.985 118.700 0.169 0.000 2.084 21 N HA -0.196 4.544 4.740 -0.000 0.000 0.190 21 N C 1.849 177.431 175.510 0.119 0.000 1.030 21 N CA 1.272 54.417 53.050 0.158 0.000 0.849 21 N CB -0.350 38.216 38.487 0.133 0.000 1.012 21 N HN 0.171 nan 8.380 nan 0.000 0.423 22 L N 1.364 122.643 121.223 0.094 0.000 2.012 22 L HA -0.108 4.231 4.340 -0.000 0.000 0.210 22 L C 2.173 179.088 176.870 0.075 0.000 1.073 22 L CA 1.326 56.211 54.840 0.076 0.000 0.748 22 L CB -0.672 41.425 42.059 0.064 0.000 0.891 22 L HN -0.114 nan 8.230 nan 0.000 0.431 23 V N -0.192 119.770 119.914 0.079 0.000 2.255 23 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 23 V C 2.578 178.706 176.094 0.056 0.000 1.051 23 V CA 2.153 64.489 62.300 0.060 0.000 1.018 23 V CB -0.626 31.236 31.823 0.065 0.000 0.641 23 V HN 0.455 nan 8.190 nan 0.000 0.445 24 L N -0.052 121.241 121.223 0.117 0.000 2.083 24 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 24 L C 2.742 179.731 176.870 0.198 0.000 1.083 24 L CA 1.625 56.587 54.840 0.203 0.000 0.752 24 L CB -0.939 41.283 42.059 0.271 0.000 0.899 24 L HN 0.391 nan 8.230 nan 0.000 0.433 25 A N -0.044 122.858 122.820 0.138 0.000 1.873 25 A HA -0.178 4.141 4.320 -0.000 0.000 0.215 25 A C 2.376 180.008 177.584 0.081 0.000 1.186 25 A CA 2.251 54.355 52.037 0.113 0.000 0.616 25 A CB -0.894 18.157 19.000 0.084 0.000 0.823 25 A HN 0.381 nan 8.150 nan 0.000 0.442 26 T N 0.553 115.139 114.554 0.053 0.000 2.720 26 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 26 T C 2.216 176.914 174.700 -0.003 0.000 1.037 26 T CA 1.683 63.800 62.100 0.028 0.000 1.144 26 T CB -0.534 68.350 68.868 0.026 0.000 0.864 26 T HN 0.607 nan 8.240 nan 0.000 0.444 27 A N 1.542 124.323 122.820 -0.066 0.000 1.908 27 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 27 A C 2.656 180.153 177.584 -0.144 0.000 1.181 27 A CA 1.979 53.877 52.037 -0.232 0.000 0.627 27 A CB -1.139 17.433 19.000 -0.714 0.000 0.818 27 A HN 0.530 nan 8.150 nan 0.000 0.445 28 A N -0.412 122.465 122.820 0.095 0.000 1.898 28 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 28 A C 2.108 179.710 177.584 0.030 0.000 1.181 28 A CA 1.755 53.907 52.037 0.191 0.000 0.620 28 A CB -0.393 18.753 19.000 0.243 0.000 0.819 28 A HN 0.549 nan 8.150 nan 0.000 0.442 29 K N -0.386 120.031 120.400 0.027 0.000 2.057 29 K HA 0.001 4.321 4.320 -0.000 0.000 0.207 29 K C 1.764 178.362 176.600 -0.003 0.000 1.049 29 K CA 1.311 57.605 56.287 0.011 0.000 0.931 29 K CB -0.333 32.180 32.500 0.022 0.000 0.714 29 K HN 0.441 nan 8.250 nan 0.000 0.440 30 L N 0.914 122.139 121.223 0.003 0.000 2.217 30 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 30 L C 2.501 179.377 176.870 0.010 0.000 1.107 30 L CA 0.954 55.816 54.840 0.038 0.000 0.783 30 L CB -0.201 41.910 42.059 0.086 0.000 0.919 30 L HN 0.162 nan 8.230 nan 0.000 0.442 31 K N 0.389 120.686 120.400 -0.173 0.000 2.103 31 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 31 K C 2.064 178.523 176.600 -0.235 0.000 1.052 31 K CA 1.131 57.095 56.287 -0.539 0.000 0.945 31 K CB 0.053 31.976 32.500 -0.962 0.000 0.722 31 K HN 0.247 nan 8.250 nan 0.000 0.443 32 A N 0.646 123.394 122.820 -0.119 0.000 1.975 32 A HA 0.033 4.353 4.320 -0.000 0.000 0.215 32 A C 0.328 177.900 177.584 -0.019 0.000 1.170 32 A CA 0.678 52.680 52.037 -0.057 0.000 0.656 32 A CB 0.111 19.091 19.000 -0.034 0.000 0.821 32 A HN 0.270 nan 8.150 nan 0.000 0.449 33 N N 0.359 119.056 118.700 -0.005 0.000 2.607 33 N HA 0.301 5.041 4.740 -0.000 0.000 0.271 33 N C -3.268 172.261 175.510 0.032 0.000 1.142 33 N CA -0.906 52.153 53.050 0.014 0.000 0.810 33 N CB 1.534 40.028 38.487 0.011 0.000 1.306 33 N HN 0.006 nan 8.380 nan 0.000 0.536 34 P HA 0.060 nan 4.420 nan 0.000 0.268 34 P C -0.546 176.784 177.300 0.049 0.000 1.208 34 P CA 0.210 63.351 63.100 0.069 0.000 0.777 34 P CB 0.706 32.455 31.700 0.081 0.000 0.875 35 Q N 2.768 122.598 119.800 0.050 0.000 3.064 35 Q HA 0.190 4.530 4.340 -0.000 0.000 0.258 35 Q C -1.982 174.039 176.000 0.036 0.000 0.972 35 Q CA -1.477 54.348 55.803 0.036 0.000 0.761 35 Q CB 1.106 29.863 28.738 0.031 0.000 1.281 35 Q HN 0.336 nan 8.270 nan 0.000 0.455 36 P HA -0.164 nan 4.420 nan 0.000 0.226 36 P C 0.380 177.696 177.300 0.027 0.000 1.146 36 P CA 1.218 64.340 63.100 0.037 0.000 0.773 36 P CB 0.413 32.134 31.700 0.035 0.000 0.772 37 E N -1.985 118.223 120.200 0.013 0.000 2.630 37 E HA 0.108 4.458 4.350 -0.000 0.000 0.218 37 E C 1.379 177.968 176.600 -0.019 0.000 0.977 37 E CA -0.307 56.089 56.400 -0.008 0.000 1.038 37 E CB -0.373 29.314 29.700 -0.022 0.000 1.051 37 E HN 0.152 nan 8.360 nan 0.000 0.487 38 L N 0.646 121.869 121.223 0.001 0.000 2.043 38 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 38 L C 1.522 178.395 176.870 0.004 0.000 1.075 38 L CA 1.860 56.703 54.840 0.005 0.000 0.752 38 L CB -0.155 41.917 42.059 0.022 0.000 0.891 38 L HN 0.107 nan 8.230 nan 0.000 0.432 39 L N -1.002 120.228 121.223 0.013 0.000 2.872 39 L HA 0.099 4.438 4.340 -0.000 0.000 0.245 39 L C 1.806 178.687 176.870 0.017 0.000 1.211 39 L CA -0.159 54.694 54.840 0.023 0.000 1.013 39 L CB -0.280 41.800 42.059 0.036 0.000 1.326 39 L HN 0.262 nan 8.230 nan 0.000 0.525 40 K N 0.986 121.368 120.400 -0.029 0.000 2.056 40 K HA -0.285 4.035 4.320 -0.000 0.000 0.225 40 K C 1.162 177.798 176.600 0.059 0.000 1.053 40 K CA 2.262 58.514 56.287 -0.057 0.000 0.966 40 K CB -0.191 32.157 32.500 -0.254 0.000 0.735 40 K HN 0.519 nan 8.250 nan 0.000 0.455 41 H N -0.349 118.744 119.070 0.037 0.000 2.538 41 H HA 0.122 4.678 4.556 -0.000 0.000 0.286 41 H C -0.297 175.053 175.328 0.036 0.000 1.035 41 H CA -0.825 55.244 56.048 0.035 0.000 1.169 41 H CB 0.475 30.257 29.762 0.033 0.000 1.417 41 H HN -0.033 nan 8.280 nan 0.000 0.567 42 K N 1.518 122.001 120.400 0.139 0.000 2.118 42 K HA 0.326 4.646 4.320 -0.000 0.000 0.264 42 K C -0.331 176.313 176.600 0.074 0.000 1.000 42 K CA -0.625 55.718 56.287 0.093 0.000 0.929 42 K CB 2.454 34.995 32.500 0.068 0.000 1.021 42 K HN -0.104 nan 8.250 nan 0.000 0.463 43 V N 4.169 124.120 119.914 0.062 0.000 2.483 43 V HA 0.439 4.559 4.120 -0.000 0.000 0.297 43 V C -0.099 176.021 176.094 0.045 0.000 1.027 43 V CA -0.755 61.576 62.300 0.052 0.000 0.855 43 V CB 1.368 33.226 31.823 0.058 0.000 0.995 43 V HN 0.556 nan 8.190 nan 0.000 0.424 44 I N 3.579 124.164 120.570 0.025 0.000 2.493 44 I HA 0.745 4.915 4.170 -0.000 0.000 0.298 44 I C 0.370 176.493 176.117 0.011 0.000 0.998 44 I CA -0.748 60.562 61.300 0.016 0.000 1.137 44 I CB 2.063 40.063 38.000 0.000 0.000 1.310 44 I HN 0.642 nan 8.210 nan 0.000 0.445 45 A N 3.748 126.573 122.820 0.009 0.000 2.274 45 A HA 0.491 4.811 4.320 -0.000 0.000 0.309 45 A C -0.097 177.444 177.584 -0.072 0.000 1.226 45 A CA -0.322 51.712 52.037 -0.007 0.000 0.853 45 A CB 0.911 19.927 19.000 0.027 0.000 1.146 45 A HN 0.618 nan 8.150 nan 0.000 0.518 46 S N 2.058 117.705 115.700 -0.087 0.000 2.488 46 S HA 0.357 4.826 4.470 -0.000 0.000 0.310 46 S C -0.607 173.856 174.600 -0.228 0.000 1.093 46 S CA -0.488 57.677 58.200 -0.058 0.000 1.129 46 S CB -0.666 62.553 63.200 0.033 0.000 0.989 46 S HN 0.703 nan 8.310 nan 0.000 0.479 47 C N 6.405 125.454 119.300 -0.418 0.000 2.146 47 C HA 0.463 4.922 4.460 -0.000 0.000 0.338 47 C C -0.350 174.208 174.990 -0.720 0.000 1.074 47 C CA -0.888 57.559 59.018 -0.952 0.000 1.527 47 C CB -1.997 25.342 27.740 -0.670 0.000 1.915 47 C HN 0.793 nan 8.230 nan 0.000 0.453 48 F N 2.675 122.206 119.950 -0.698 0.000 2.351 48 F HA 0.326 4.852 4.527 -0.000 0.000 0.362 48 F C 0.973 176.672 175.800 -0.169 0.000 1.131 48 F CA -0.980 56.851 58.000 -0.282 0.000 1.187 48 F CB -0.091 38.803 39.000 -0.177 0.000 1.434 48 F HN 0.523 nan 8.300 nan 0.000 0.553 49 F N 0.277 120.251 119.950 0.039 0.000 2.269 49 F HA -0.101 4.426 4.527 -0.000 0.000 0.301 49 F C 1.370 177.181 175.800 0.019 0.000 1.082 49 F CA 0.905 58.974 58.000 0.114 0.000 1.360 49 F CB 0.032 39.045 39.000 0.021 0.000 1.041 49 F HN 0.286 nan 8.300 nan 0.000 0.512 50 E N 0.636 120.939 120.200 0.173 0.000 2.176 50 E HA 0.536 4.886 4.350 -0.000 0.000 0.267 50 E C -0.747 175.966 176.600 0.189 0.000 0.893 50 E CA -0.896 55.572 56.400 0.112 0.000 0.761 50 E CB 1.415 31.143 29.700 0.047 0.000 1.133 50 E HN 0.032 nan 8.360 nan 0.000 0.409 51 A N 3.268 126.175 122.820 0.145 0.000 2.511 51 A HA 0.245 4.565 4.320 -0.000 0.000 0.242 51 A C 0.155 177.832 177.584 0.156 0.000 1.069 51 A CA 0.327 52.445 52.037 0.136 0.000 0.763 51 A CB 0.509 19.549 19.000 0.065 0.000 1.001 51 A HN 0.411 nan 8.150 nan 0.000 0.498 52 S N 1.660 117.447 115.700 0.145 0.000 2.777 52 S HA 0.236 4.706 4.470 -0.000 0.000 0.140 52 S C 0.968 175.568 174.600 0.001 0.000 1.233 52 S CA 0.115 58.404 58.200 0.147 0.000 1.157 52 S CB -0.365 63.023 63.200 0.315 0.000 1.600 52 S HN 0.795 nan 8.310 nan 0.000 0.432 53 T N 2.796 117.324 114.554 -0.043 0.000 2.620 53 T HA -0.230 4.119 4.350 -0.000 0.000 0.267 53 T C 1.904 176.569 174.700 -0.057 0.000 1.044 53 T CA 1.938 63.985 62.100 -0.088 0.000 1.161 53 T CB -0.263 68.579 68.868 -0.044 0.000 0.862 53 T HN 0.611 nan 8.240 nan 0.000 0.438 54 R N 0.181 120.690 120.500 0.016 0.000 2.070 54 R HA -0.137 4.203 4.340 -0.000 0.000 0.233 54 R C 2.837 179.184 176.300 0.078 0.000 1.137 54 R CA 2.068 58.195 56.100 0.045 0.000 0.945 54 R CB -0.771 29.575 30.300 0.077 0.000 0.845 54 R HN 0.506 nan 8.270 nan 0.000 0.430 55 T N -0.692 113.960 114.554 0.163 0.000 2.915 55 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 55 T C 1.949 176.845 174.700 0.327 0.000 1.071 55 T CA 1.089 63.364 62.100 0.292 0.000 1.132 55 T CB -0.185 68.971 68.868 0.480 0.000 0.878 55 T HN 0.321 nan 8.240 nan 0.000 0.479 56 R N 0.038 120.541 120.500 0.004 0.000 2.057 56 R HA 0.115 4.455 4.340 -0.000 0.000 0.229 56 R C 2.567 178.790 176.300 -0.128 0.000 1.136 56 R CA 1.258 57.083 56.100 -0.459 0.000 0.952 56 R CB -0.458 29.100 30.300 -1.236 0.000 0.848 56 R HN 0.433 nan 8.270 nan 0.000 0.430 57 L N 0.421 121.585 121.223 -0.098 0.000 2.131 57 L HA -0.167 4.172 4.340 -0.000 0.000 0.210 57 L C 2.694 179.576 176.870 0.022 0.000 1.092 57 L CA 1.415 56.234 54.840 -0.034 0.000 0.759 57 L CB -0.456 41.580 42.059 -0.038 0.000 0.903 57 L HN 0.332 nan 8.230 nan 0.000 0.435 58 S N -0.283 115.441 115.700 0.040 0.000 2.355 58 S HA -0.172 4.297 4.470 -0.000 0.000 0.222 58 S C 1.957 176.567 174.600 0.017 0.000 1.031 58 S CA 1.070 59.271 58.200 0.001 0.000 0.993 58 S CB -0.254 62.936 63.200 -0.017 0.000 0.859 58 S HN 0.281 nan 8.310 nan 0.000 0.453 59 F N 1.918 121.894 119.950 0.044 0.000 2.102 59 F HA 0.048 4.575 4.527 -0.000 0.000 0.298 59 F C 2.558 178.367 175.800 0.015 0.000 1.105 59 F CA 1.744 59.783 58.000 0.065 0.000 1.239 59 F CB -0.487 38.621 39.000 0.180 0.000 0.991 59 F HN 0.315 nan 8.300 nan 0.000 0.474 60 E N -1.090 119.236 120.200 0.211 0.000 2.153 60 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 60 E C 2.094 178.743 176.600 0.082 0.000 0.988 60 E CA 1.642 58.093 56.400 0.085 0.000 0.811 60 E CB -0.246 29.494 29.700 0.067 0.000 0.746 60 E HN 0.310 nan 8.360 nan 0.000 0.466 61 T N 0.325 114.937 114.554 0.097 0.000 2.777 61 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 61 T C 2.091 176.815 174.700 0.040 0.000 1.040 61 T CA 1.178 63.333 62.100 0.092 0.000 1.141 61 T CB -0.120 68.757 68.868 0.016 0.000 0.868 61 T HN 0.051 nan 8.240 nan 0.000 0.444 62 S N 1.350 117.046 115.700 -0.007 0.000 2.359 62 S HA -0.090 4.380 4.470 -0.000 0.000 0.224 62 S C 2.101 176.701 174.600 -0.000 0.000 1.035 62 S CA 1.298 59.477 58.200 -0.033 0.000 1.018 62 S CB -0.390 62.772 63.200 -0.063 0.000 0.876 62 S HN 0.433 nan 8.310 nan 0.000 0.448 63 M N 0.600 120.193 119.600 -0.011 0.000 2.065 63 M HA -0.144 4.336 4.480 -0.000 0.000 0.259 63 M C 2.156 178.397 176.300 -0.097 0.000 1.069 63 M CA 1.459 56.714 55.300 -0.076 0.000 1.110 63 M CB -0.676 31.821 32.600 -0.172 0.000 1.328 63 M HN 0.326 nan 8.290 nan 0.000 0.405 64 H N 0.164 119.254 119.070 0.033 0.000 2.387 64 H HA -0.017 4.539 4.556 -0.000 0.000 0.299 64 H C 2.126 177.465 175.328 0.018 0.000 1.090 64 H CA 1.191 57.253 56.048 0.023 0.000 1.332 64 H CB -0.324 29.446 29.762 0.013 0.000 1.386 64 H HN 0.343 nan 8.280 nan 0.000 0.516 65 R N 0.578 121.147 120.500 0.114 0.000 2.237 65 R HA -0.017 4.323 4.340 -0.000 0.000 0.219 65 R C 1.712 178.047 176.300 0.060 0.000 1.080 65 R CA 0.439 56.581 56.100 0.071 0.000 0.995 65 R CB -0.048 30.274 30.300 0.036 0.000 0.875 65 R HN 0.326 nan 8.270 nan 0.000 0.462 66 L N -0.595 120.658 121.223 0.051 0.000 2.640 66 L HA 0.215 4.555 4.340 -0.000 0.000 0.230 66 L C 1.082 177.977 176.870 0.041 0.000 1.123 66 L CA 0.279 55.144 54.840 0.042 0.000 0.900 66 L CB 0.383 42.463 42.059 0.035 0.000 1.146 66 L HN 0.338 nan 8.230 nan 0.000 0.484 67 G N 0.308 109.144 108.800 0.060 0.000 2.179 67 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 67 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 67 G C 0.481 175.423 174.900 0.071 0.000 0.977 67 G CA 0.131 45.271 45.100 0.066 0.000 0.641 67 G HN 0.488 nan 8.290 nan 0.000 0.533 68 A N -0.090 122.756 122.820 0.043 0.000 2.313 68 A HA 0.776 5.096 4.320 -0.000 0.000 0.261 68 A C 0.806 178.400 177.584 0.018 0.000 1.090 68 A CA 0.951 53.005 52.037 0.029 0.000 0.807 68 A CB 0.618 19.619 19.000 0.002 0.000 1.055 68 A HN 0.958 nan 8.150 nan 0.000 0.492 69 S N -1.172 114.549 115.700 0.034 0.000 2.654 69 S HA 0.606 5.076 4.470 -0.000 0.000 0.283 69 S C -0.541 174.051 174.600 -0.013 0.000 1.180 69 S CA -0.460 57.770 58.200 0.050 0.000 1.021 69 S CB 1.321 64.566 63.200 0.075 0.000 1.018 69 S HN 0.629 nan 8.310 nan 0.000 0.532 70 V N 2.617 122.536 119.914 0.009 0.000 2.638 70 V HA 0.662 4.782 4.120 -0.000 0.000 0.306 70 V C -0.433 175.686 176.094 0.042 0.000 1.052 70 V CA -0.756 61.537 62.300 -0.011 0.000 0.885 70 V CB 1.530 33.302 31.823 -0.085 0.000 0.999 70 V HN 0.748 nan 8.190 nan 0.000 0.424 71 V N 1.084 121.020 119.914 0.037 0.000 3.001 71 V HA 1.165 5.285 4.120 -0.000 0.000 0.314 71 V C 0.127 176.245 176.094 0.041 0.000 1.099 71 V CA 0.057 62.392 62.300 0.058 0.000 0.989 71 V CB 1.492 33.364 31.823 0.082 0.000 1.040 71 V HN 1.462 nan 8.190 nan 0.000 0.434 72 G N 1.201 110.039 108.800 0.065 0.000 2.333 72 G HA2 0.651 4.611 3.960 -0.000 0.000 0.288 72 G HA3 0.651 4.611 3.960 -0.000 0.000 0.288 72 G C -1.599 173.344 174.900 0.072 0.000 1.286 72 G CA -0.016 45.068 45.100 -0.028 0.000 0.865 72 G HN 2.199 nan 8.290 nan 0.000 0.506 73 F N -2.045 117.887 119.950 -0.031 0.000 2.688 73 F HA 0.788 5.315 4.527 -0.000 0.000 0.308 73 F C -0.364 175.413 175.800 -0.038 0.000 1.117 73 F CA -0.823 57.143 58.000 -0.056 0.000 0.976 73 F CB 1.776 40.714 39.000 -0.103 0.000 1.291 73 F HN 0.699 nan 8.300 nan 0.000 0.439 74 S N 1.778 117.541 115.700 0.105 0.000 2.497 74 S HA 0.102 4.572 4.470 -0.000 0.000 0.176 74 S C 0.265 174.969 174.600 0.173 0.000 1.445 74 S CA -0.357 57.899 58.200 0.093 0.000 1.092 74 S CB -0.631 62.572 63.200 0.006 0.000 1.216 74 S HN 0.787 nan 8.310 nan 0.000 0.486 75 D N 2.326 122.924 120.400 0.329 0.000 2.629 75 D HA -0.086 4.553 4.640 -0.000 0.000 0.259 75 D C 0.479 176.848 176.300 0.114 0.000 1.305 75 D CA 0.042 54.161 54.000 0.199 0.000 0.937 75 D CB -0.196 40.671 40.800 0.112 0.000 1.055 75 D HN 0.398 nan 8.370 nan 0.000 0.471 76 S N 0.065 115.824 115.700 0.099 0.000 3.613 76 S HA 0.244 4.714 4.470 -0.000 0.000 0.220 76 S C 0.954 175.579 174.600 0.042 0.000 1.261 76 S CA 0.357 58.597 58.200 0.067 0.000 1.143 76 S CB -1.488 61.746 63.200 0.056 0.000 1.315 76 S HN 0.659 nan 8.310 nan 0.000 0.450 77 A N 1.896 124.738 122.820 0.037 0.000 3.095 77 A HA -0.150 4.170 4.320 -0.000 0.000 0.248 77 A C 0.347 177.938 177.584 0.010 0.000 1.369 77 A CA 0.739 52.787 52.037 0.018 0.000 0.843 77 A CB -2.399 16.609 19.000 0.013 0.000 1.064 77 A HN 1.151 nan 8.150 nan 0.000 0.636 78 N N -1.014 117.693 118.700 0.012 0.000 2.595 78 N HA 0.400 5.140 4.740 -0.000 0.000 0.291 78 N C -0.453 175.053 175.510 -0.005 0.000 1.706 78 N CA 0.591 53.644 53.050 0.005 0.000 0.867 78 N CB -0.276 38.219 38.487 0.014 0.000 1.414 78 N HN 1.153 nan 8.380 nan 0.000 0.492 79 T N -3.391 111.143 114.554 -0.033 0.000 2.868 79 T HA 0.410 4.760 4.350 -0.000 0.000 0.306 79 T C 0.093 174.739 174.700 -0.089 0.000 1.224 79 T CA -0.670 61.381 62.100 -0.082 0.000 1.012 79 T CB 0.993 69.753 68.868 -0.180 0.000 1.221 79 T HN 0.085 nan 8.240 nan 0.000 0.499 80 S N 1.741 117.382 115.700 -0.098 0.000 3.120 80 S HA 0.227 4.697 4.470 -0.000 0.000 0.259 80 S C 0.909 175.453 174.600 -0.095 0.000 1.191 80 S CA -0.696 57.458 58.200 -0.077 0.000 1.257 80 S CB -1.989 61.174 63.200 -0.063 0.000 0.964 80 S HN 0.947 nan 8.310 nan 0.000 0.473 81 L N -0.970 120.190 121.223 -0.106 0.000 2.581 81 L HA 0.351 4.690 4.340 -0.000 0.000 0.299 81 L C 0.821 177.662 176.870 -0.048 0.000 1.261 81 L CA 0.179 54.965 54.840 -0.091 0.000 0.866 81 L CB -0.722 41.311 42.059 -0.043 0.000 1.113 81 L HN 0.254 nan 8.230 nan 0.000 0.514 82 G N 1.927 110.711 108.800 -0.028 0.000 2.272 82 G HA2 0.037 3.997 3.960 -0.000 0.000 0.274 82 G HA3 0.037 3.997 3.960 -0.000 0.000 0.274 82 G C 0.295 175.187 174.900 -0.012 0.000 1.136 82 G CA -0.577 44.512 45.100 -0.018 0.000 1.098 82 G HN 0.798 nan 8.290 nan 0.000 0.425 83 K N 2.546 122.935 120.400 -0.017 0.000 2.215 83 K HA -0.063 4.257 4.320 -0.000 0.000 0.209 83 K C 1.187 177.780 176.600 -0.012 0.000 1.135 83 K CA 0.385 56.663 56.287 -0.014 0.000 1.245 83 K CB -0.138 32.353 32.500 -0.015 0.000 1.129 83 K HN 0.777 nan 8.250 nan 0.000 0.225 84 K N -0.319 120.076 120.400 -0.008 0.000 2.960 84 K HA -0.291 4.029 4.320 -0.000 0.000 0.259 84 K C 0.536 177.127 176.600 -0.015 0.000 1.025 84 K CA 0.834 57.115 56.287 -0.009 0.000 0.756 84 K CB -1.107 31.387 32.500 -0.009 0.000 1.221 84 K HN 0.701 nan 8.250 nan 0.000 0.483 85 G N 0.162 108.951 108.800 -0.018 0.000 2.710 85 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.215 85 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.215 85 G C -0.268 174.613 174.900 -0.032 0.000 1.345 85 G CA 0.144 45.230 45.100 -0.023 0.000 0.812 85 G HN 0.453 nan 8.290 nan 0.000 0.606 86 E N 2.127 122.308 120.200 -0.032 0.000 2.558 86 E HA 0.215 4.565 4.350 -0.000 0.000 0.255 86 E C 0.611 177.176 176.600 -0.058 0.000 0.968 86 E CA -0.087 56.287 56.400 -0.043 0.000 0.939 86 E CB 0.344 30.023 29.700 -0.036 0.000 0.921 86 E HN 0.357 nan 8.360 nan 0.000 0.477 87 T N 1.846 116.343 114.554 -0.094 0.000 2.813 87 T HA 0.014 4.364 4.350 -0.000 0.000 0.297 87 T C 1.111 175.708 174.700 -0.172 0.000 1.036 87 T CA -0.749 61.268 62.100 -0.139 0.000 1.044 87 T CB 0.933 69.688 68.868 -0.189 0.000 0.993 87 T HN 0.533 nan 8.240 nan 0.000 0.535 88 L N 1.931 123.022 121.223 -0.220 0.000 2.083 88 L HA 0.135 4.475 4.340 -0.000 0.000 0.209 88 L C 2.712 179.382 176.870 -0.333 0.000 1.083 88 L CA 2.195 56.875 54.840 -0.268 0.000 0.752 88 L CB -1.568 40.259 42.059 -0.387 0.000 0.899 88 L HN 0.947 nan 8.230 nan 0.000 0.433 89 A N -0.473 122.032 122.820 -0.524 0.000 1.873 89 A HA -0.275 4.044 4.320 -0.000 0.000 0.218 89 A C 2.039 179.288 177.584 -0.559 0.000 1.193 89 A CA 2.155 53.604 52.037 -0.980 0.000 0.629 89 A CB -1.034 17.009 19.000 -1.596 0.000 0.826 89 A HN 0.512 nan 8.150 nan 0.000 0.447 90 D N -0.817 119.373 120.400 -0.350 0.000 2.123 90 D HA -0.088 4.552 4.640 -0.000 0.000 0.196 90 D C 2.078 178.311 176.300 -0.111 0.000 0.992 90 D CA 1.789 55.685 54.000 -0.174 0.000 0.833 90 D CB -0.708 40.020 40.800 -0.120 0.000 0.954 90 D HN 0.430 nan 8.370 nan 0.000 0.455 91 T N 1.123 115.624 114.554 -0.089 0.000 2.720 91 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 91 T C 1.901 176.602 174.700 0.001 0.000 1.037 91 T CA 0.604 62.702 62.100 -0.004 0.000 1.144 91 T CB -0.021 68.920 68.868 0.121 0.000 0.864 91 T HN 0.097 nan 8.240 nan 0.000 0.444 92 I N 1.446 122.004 120.570 -0.020 0.000 2.315 92 I HA -0.053 4.117 4.170 -0.000 0.000 0.248 92 I C 2.553 178.668 176.117 -0.003 0.000 1.117 92 I CA 1.074 62.379 61.300 0.009 0.000 1.404 92 I CB -1.484 36.521 38.000 0.010 0.000 1.071 92 I HN 0.168 nan 8.210 nan 0.000 0.419 93 S N 0.657 116.355 115.700 -0.004 0.000 2.419 93 S HA -0.082 4.387 4.470 -0.000 0.000 0.233 93 S C 2.195 176.758 174.600 -0.062 0.000 1.016 93 S CA 0.870 59.085 58.200 0.024 0.000 0.974 93 S CB -0.130 63.108 63.200 0.062 0.000 0.786 93 S HN 0.251 nan 8.310 nan 0.000 0.492 94 V N 1.650 121.487 119.914 -0.128 0.000 2.300 94 V HA 0.002 4.122 4.120 -0.000 0.000 0.241 94 V C 2.027 177.795 176.094 -0.544 0.000 1.034 94 V CA 1.117 63.254 62.300 -0.273 0.000 1.021 94 V CB -0.493 31.196 31.823 -0.224 0.000 0.662 94 V HN 0.421 nan 8.190 nan 0.000 0.458 95 I N 1.518 121.852 120.570 -0.393 0.000 2.264 95 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 95 I C 2.506 178.502 176.117 -0.202 0.000 1.111 95 I CA 1.885 62.972 61.300 -0.354 0.000 1.382 95 I CB -0.505 37.475 38.000 -0.035 0.000 1.060 95 I HN 0.481 nan 8.210 nan 0.000 0.418 96 S N -0.355 115.281 115.700 -0.107 0.000 2.547 96 S HA -0.125 4.345 4.470 -0.000 0.000 0.235 96 S C 1.775 176.363 174.600 -0.019 0.000 0.980 96 S CA 1.209 59.394 58.200 -0.025 0.000 0.941 96 S CB -0.897 62.312 63.200 0.014 0.000 0.763 96 S HN 0.624 nan 8.310 nan 0.000 0.532 97 T N -2.700 111.804 114.554 -0.083 0.000 3.044 97 T HA 0.216 4.566 4.350 -0.000 0.000 0.250 97 T C 1.242 176.048 174.700 0.178 0.000 1.081 97 T CA -0.137 61.975 62.100 0.020 0.000 1.040 97 T CB -0.365 68.513 68.868 0.016 0.000 0.962 97 T HN 0.370 nan 8.240 nan 0.000 0.506 98 Y N 2.285 122.609 120.300 0.041 0.000 2.343 98 Y HA 0.414 4.964 4.550 -0.000 0.000 0.294 98 Y C 1.586 177.507 175.900 0.035 0.000 1.122 98 Y CA -0.886 57.237 58.100 0.037 0.000 1.173 98 Y CB -0.606 37.880 38.460 0.043 0.000 1.077 98 Y HN 0.283 nan 8.280 nan 0.000 0.542 99 V N -2.390 117.646 119.914 0.203 0.000 3.234 99 V HA 0.465 4.585 4.120 -0.000 0.000 0.317 99 V C 0.413 176.555 176.094 0.080 0.000 1.147 99 V CA -0.741 61.633 62.300 0.124 0.000 1.037 99 V CB 1.785 33.673 31.823 0.109 0.000 1.148 99 V HN -0.020 nan 8.190 nan 0.000 0.455 100 D N 0.573 121.009 120.400 0.060 0.000 2.366 100 D HA 0.490 5.129 4.640 -0.000 0.000 0.205 100 D C 0.540 176.854 176.300 0.022 0.000 1.022 100 D CA 1.373 55.397 54.000 0.040 0.000 0.868 100 D CB 1.235 42.061 40.800 0.043 0.000 0.953 100 D HN 0.954 nan 8.370 nan 0.000 0.514 101 A N 0.372 123.209 122.820 0.028 0.000 2.589 101 A HA 0.631 4.951 4.320 -0.000 0.000 0.296 101 A C -1.564 176.030 177.584 0.016 0.000 1.062 101 A CA -0.598 51.450 52.037 0.019 0.000 0.686 101 A CB 1.209 20.218 19.000 0.014 0.000 1.282 101 A HN 0.011 nan 8.150 nan 0.000 0.404 102 I N 1.700 122.277 120.570 0.012 0.000 2.410 102 I HA 0.422 4.592 4.170 -0.000 0.000 0.286 102 I C -0.851 175.224 176.117 -0.071 0.000 1.009 102 I CA -0.869 60.422 61.300 -0.015 0.000 1.111 102 I CB 1.976 39.985 38.000 0.015 0.000 1.262 102 I HN 0.333 nan 8.210 nan 0.000 0.443 103 V N 7.696 127.515 119.914 -0.158 0.000 2.370 103 V HA 0.520 4.640 4.120 -0.000 0.000 0.283 103 V C 0.041 175.897 176.094 -0.397 0.000 1.023 103 V CA -0.413 61.686 62.300 -0.335 0.000 0.857 103 V CB 1.435 32.942 31.823 -0.527 0.000 0.985 103 V HN 0.725 nan 8.190 nan 0.000 0.443 104 M N 4.560 123.928 119.600 -0.387 0.000 2.457 104 M HA 0.776 5.256 4.480 -0.000 0.000 0.300 104 M C -1.027 175.010 176.300 -0.437 0.000 1.141 104 M CA -0.809 54.276 55.300 -0.358 0.000 0.901 104 M CB 2.766 35.349 32.600 -0.029 0.000 1.687 104 M HN 0.318 nan 8.290 nan 0.000 0.449 105 R N 1.647 121.827 120.500 -0.534 0.000 2.562 105 R HA 0.627 4.967 4.340 -0.000 0.000 0.298 105 R C -2.058 174.244 176.300 0.003 0.000 0.961 105 R CA -0.452 55.408 56.100 -0.400 0.000 0.881 105 R CB 1.441 31.344 30.300 -0.661 0.000 1.159 105 R HN 1.027 nan 8.270 nan 0.000 0.450 106 H N 2.780 121.801 119.070 -0.083 0.000 3.012 106 H HA 0.383 4.939 4.556 -0.000 0.000 0.367 106 H C -1.963 173.341 175.328 -0.041 0.000 1.211 106 H CA -1.428 54.598 56.048 -0.035 0.000 1.139 106 H CB 2.658 32.319 29.762 -0.168 0.000 1.838 106 H HN 0.300 nan 8.280 nan 0.000 0.550 107 P HA -0.013 nan 4.420 nan 0.000 0.222 107 P C -0.503 176.834 177.300 0.061 0.000 1.153 107 P CA 0.786 63.843 63.100 -0.072 0.000 0.798 107 P CB 0.467 32.079 31.700 -0.147 0.000 0.796 108 Q N 0.149 120.121 119.800 0.286 0.000 2.243 108 Q HA 0.234 4.573 4.340 -0.000 0.000 0.252 108 Q C -0.329 175.711 176.000 0.068 0.000 0.909 108 Q CA -0.433 55.473 55.803 0.172 0.000 0.922 108 Q CB 0.668 29.501 28.738 0.159 0.000 1.215 108 Q HN 0.013 nan 8.270 nan 0.000 0.427 109 E N 0.475 120.684 120.200 0.015 0.000 2.376 109 E HA 0.300 4.650 4.350 -0.000 0.000 0.266 109 E C 0.777 177.346 176.600 -0.052 0.000 1.009 109 E CA 1.225 57.617 56.400 -0.013 0.000 0.902 109 E CB 0.528 30.224 29.700 -0.006 0.000 0.972 109 E HN 0.805 nan 8.360 nan 0.000 0.439 110 G N 2.036 110.795 108.800 -0.068 0.000 2.213 110 G HA2 -0.363 3.596 3.960 -0.000 0.000 0.236 110 G HA3 -0.363 3.596 3.960 -0.000 0.000 0.236 110 G C 1.207 176.012 174.900 -0.158 0.000 0.991 110 G CA 0.576 45.620 45.100 -0.093 0.000 0.629 110 G HN 0.683 nan 8.290 nan 0.000 0.517 111 A N 0.872 123.549 122.820 -0.239 0.000 1.869 111 A HA 0.207 4.526 4.320 -0.000 0.000 0.218 111 A C 2.906 180.314 177.584 -0.293 0.000 1.203 111 A CA 3.564 55.343 52.037 -0.429 0.000 0.638 111 A CB -1.156 17.393 19.000 -0.752 0.000 0.831 111 A HN 1.911 nan 8.150 nan 0.000 0.450 112 A N -0.762 121.940 122.820 -0.197 0.000 1.940 112 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 112 A C 2.244 179.745 177.584 -0.139 0.000 1.176 112 A CA 1.967 53.917 52.037 -0.145 0.000 0.631 112 A CB -0.465 18.478 19.000 -0.095 0.000 0.814 112 A HN 0.597 nan 8.150 nan 0.000 0.446 113 R N -0.605 119.822 120.500 -0.122 0.000 2.090 113 R HA 0.032 4.372 4.340 -0.000 0.000 0.228 113 R C 2.069 178.304 176.300 -0.109 0.000 1.110 113 R CA 1.260 57.291 56.100 -0.115 0.000 0.973 113 R CB -0.348 29.905 30.300 -0.079 0.000 0.869 113 R HN 0.550 nan 8.270 nan 0.000 0.440 114 L N 0.157 121.322 121.223 -0.096 0.000 2.056 114 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 114 L C 2.308 179.204 176.870 0.044 0.000 1.078 114 L CA 1.599 56.425 54.840 -0.023 0.000 0.749 114 L CB -0.400 41.610 42.059 -0.083 0.000 0.901 114 L HN 0.302 nan 8.230 nan 0.000 0.433 115 A N -1.075 121.707 122.820 -0.063 0.000 1.940 115 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 115 A C 2.284 179.849 177.584 -0.033 0.000 1.176 115 A CA 2.339 54.359 52.037 -0.028 0.000 0.631 115 A CB -1.198 17.751 19.000 -0.085 0.000 0.814 115 A HN 0.483 nan 8.150 nan 0.000 0.446 116 T N -0.120 114.321 114.554 -0.188 0.000 2.778 116 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 116 T C 1.494 176.051 174.700 -0.240 0.000 1.050 116 T CA 1.848 63.689 62.100 -0.432 0.000 1.137 116 T CB -0.313 68.216 68.868 -0.565 0.000 0.860 116 T HN 0.731 nan 8.240 nan 0.000 0.468 117 E N -1.001 119.114 120.200 -0.142 0.000 2.489 117 E HA 0.077 4.427 4.350 -0.000 0.000 0.193 117 E C 0.752 177.055 176.600 -0.496 0.000 1.057 117 E CA 0.372 56.606 56.400 -0.277 0.000 0.866 117 E CB 0.163 29.675 29.700 -0.314 0.000 0.916 117 E HN 0.543 nan 8.360 nan 0.000 0.500 118 F N 0.117 120.018 119.950 -0.081 0.000 2.784 118 F HA 0.095 4.622 4.527 -0.000 0.000 0.323 118 F C 1.078 176.853 175.800 -0.042 0.000 1.085 118 F CA -0.480 57.485 58.000 -0.058 0.000 1.196 118 F CB 0.711 39.671 39.000 -0.067 0.000 1.053 118 F HN -0.172 nan 8.300 nan 0.000 0.578 119 S N 0.110 115.866 115.700 0.093 0.000 2.601 119 S HA 0.592 5.061 4.470 -0.000 0.000 0.271 119 S C 0.390 175.026 174.600 0.061 0.000 1.305 119 S CA -0.166 58.081 58.200 0.077 0.000 1.022 119 S CB 1.420 64.674 63.200 0.089 0.000 0.940 119 S HN 0.198 nan 8.310 nan 0.000 0.525 120 G N 1.107 109.938 108.800 0.051 0.000 2.873 120 G HA2 0.429 4.389 3.960 -0.000 0.000 0.340 120 G HA3 0.429 4.389 3.960 -0.000 0.000 0.340 120 G C 0.177 175.094 174.900 0.028 0.000 1.171 120 G CA -0.898 44.222 45.100 0.033 0.000 1.113 120 G HN 0.765 nan 8.290 nan 0.000 0.471 121 N N -0.307 118.410 118.700 0.028 0.000 2.857 121 N HA -0.188 4.552 4.740 -0.000 0.000 0.242 121 N C 0.437 175.928 175.510 -0.031 0.000 0.983 121 N CA 1.142 54.184 53.050 -0.014 0.000 0.934 121 N CB -1.047 37.429 38.487 -0.018 0.000 1.115 121 N HN 0.403 nan 8.380 nan 0.000 0.593 122 V N 2.283 122.212 119.914 0.025 0.000 2.408 122 V HA 0.257 4.376 4.120 -0.000 0.000 0.267 122 V C -1.883 174.257 176.094 0.076 0.000 1.047 122 V CA -1.093 61.223 62.300 0.027 0.000 0.937 122 V CB 1.217 33.069 31.823 0.048 0.000 0.999 122 V HN -0.077 nan 8.190 nan 0.000 0.472 123 P HA 0.194 nan 4.420 nan 0.000 0.271 123 P C -0.646 176.752 177.300 0.163 0.000 1.216 123 P CA -0.026 63.063 63.100 -0.020 0.000 0.776 123 P CB 0.789 32.408 31.700 -0.135 0.000 0.881 124 V N 1.764 121.912 119.914 0.389 0.000 2.417 124 V HA 0.584 4.704 4.120 -0.000 0.000 0.291 124 V C -0.886 175.277 176.094 0.116 0.000 1.024 124 V CA -0.826 61.571 62.300 0.162 0.000 0.861 124 V CB 1.154 33.001 31.823 0.039 0.000 0.985 124 V HN 0.151 nan 8.190 nan 0.000 0.436 125 L N 4.522 125.766 121.223 0.035 0.000 2.305 125 L HA 0.511 4.851 4.340 -0.000 0.000 0.284 125 L C 0.197 177.052 176.870 -0.025 0.000 1.013 125 L CA -0.199 54.670 54.840 0.047 0.000 0.819 125 L CB 1.352 43.466 42.059 0.090 0.000 1.227 125 L HN 0.797 nan 8.230 nan 0.000 0.417 126 N N 2.299 121.015 118.700 0.027 0.000 2.420 126 N HA 0.232 4.972 4.740 -0.000 0.000 0.262 126 N C 0.472 176.000 175.510 0.030 0.000 1.144 126 N CA 0.178 53.222 53.050 -0.010 0.000 0.952 126 N CB 1.547 40.047 38.487 0.021 0.000 1.081 126 N HN 0.708 nan 8.380 nan 0.000 0.480 127 A N 2.457 125.195 122.820 -0.137 0.000 2.345 127 A HA 0.497 4.816 4.320 -0.000 0.000 0.225 127 A C 0.699 178.102 177.584 -0.302 0.000 1.243 127 A CA 0.337 52.319 52.037 -0.091 0.000 0.875 127 A CB -0.706 18.011 19.000 -0.472 0.000 0.929 127 A HN 0.911 nan 8.150 nan 0.000 0.502 128 G N 0.741 109.380 108.800 -0.268 0.000 2.957 128 G HA2 0.317 4.276 3.960 -0.000 0.000 0.636 128 G HA3 0.317 4.276 3.960 -0.000 0.000 0.636 128 G C -1.466 173.345 174.900 -0.148 0.000 1.401 128 G CA -0.251 44.647 45.100 -0.338 0.000 0.941 128 G HN 0.551 nan 8.290 nan 0.000 0.610 129 D N 1.753 122.110 120.400 -0.071 0.000 2.375 129 D HA 0.579 5.218 4.640 -0.000 0.000 0.259 129 D C 1.139 177.442 176.300 0.004 0.000 1.235 129 D CA 0.568 54.556 54.000 -0.020 0.000 0.924 129 D CB 0.634 41.413 40.800 -0.036 0.000 1.143 129 D HN 1.951 nan 8.370 nan 0.000 0.529 130 G N 2.755 111.563 108.800 0.014 0.000 2.574 130 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.286 130 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.286 130 G C 0.677 175.592 174.900 0.024 0.000 1.212 130 G CA 0.622 45.735 45.100 0.021 0.000 0.979 130 G HN 1.182 nan 8.290 nan 0.000 0.557 131 S N 0.724 116.445 115.700 0.035 0.000 2.622 131 S HA 0.312 4.782 4.470 -0.000 0.000 0.236 131 S C 1.040 175.679 174.600 0.065 0.000 0.956 131 S CA 0.936 59.169 58.200 0.056 0.000 0.971 131 S CB 0.342 63.586 63.200 0.072 0.000 0.782 131 S HN 0.891 nan 8.310 nan 0.000 0.468 132 N N 1.469 120.198 118.700 0.049 0.000 2.400 132 N HA 0.122 4.862 4.740 -0.000 0.000 0.228 132 N C -0.013 175.541 175.510 0.074 0.000 1.023 132 N CA 0.681 53.763 53.050 0.052 0.000 1.150 132 N CB 0.225 38.726 38.487 0.023 0.000 1.452 132 N HN 0.233 nan 8.380 nan 0.000 0.605 133 Q N -0.562 119.277 119.800 0.065 0.000 2.348 133 Q HA 0.244 4.584 4.340 -0.000 0.000 0.271 133 Q C -1.172 174.917 176.000 0.148 0.000 1.067 133 Q CA -0.422 55.443 55.803 0.103 0.000 0.839 133 Q CB 1.839 30.628 28.738 0.084 0.000 1.354 133 Q HN 0.544 nan 8.270 nan 0.000 0.447 134 H N 1.457 120.577 119.070 0.083 0.000 2.695 134 H HA 0.251 4.807 4.556 -0.000 0.000 0.222 134 H C -2.142 173.255 175.328 0.115 0.000 1.412 134 H CA -2.166 53.945 56.048 0.106 0.000 1.347 134 H CB 0.540 30.369 29.762 0.112 0.000 1.858 134 H HN 0.247 nan 8.280 nan 0.000 0.519 135 P HA -0.231 nan 4.420 nan 0.000 0.218 135 P C 1.732 179.110 177.300 0.130 0.000 1.165 135 P CA 2.999 66.204 63.100 0.175 0.000 0.922 135 P CB 0.031 31.833 31.700 0.170 0.000 0.794 136 T N -3.991 110.659 114.554 0.160 0.000 2.881 136 T HA -0.174 4.176 4.350 -0.000 0.000 0.270 136 T C 1.953 176.609 174.700 -0.075 0.000 1.068 136 T CA 1.150 63.273 62.100 0.039 0.000 1.131 136 T CB -0.771 68.101 68.868 0.006 0.000 0.871 136 T HN -0.014 nan 8.240 nan 0.000 0.479 137 Q N 1.180 120.847 119.800 -0.221 0.000 2.083 137 Q HA 0.014 4.354 4.340 -0.000 0.000 0.198 137 Q C 2.461 178.435 176.000 -0.044 0.000 0.969 137 Q CA 1.954 57.598 55.803 -0.265 0.000 0.838 137 Q CB -0.872 27.521 28.738 -0.576 0.000 0.900 137 Q HN 0.646 nan 8.270 nan 0.000 0.436 138 T N 0.599 115.153 114.554 0.000 0.000 2.821 138 T HA -0.060 4.289 4.350 -0.000 0.000 0.267 138 T C 1.702 176.449 174.700 0.079 0.000 1.046 138 T CA 1.009 63.141 62.100 0.052 0.000 1.139 138 T CB -0.181 68.728 68.868 0.069 0.000 0.871 138 T HN 0.192 nan 8.240 nan 0.000 0.454 139 L N 0.956 122.223 121.223 0.072 0.000 2.046 139 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 139 L C 2.510 179.460 176.870 0.133 0.000 1.077 139 L CA 1.171 56.067 54.840 0.094 0.000 0.747 139 L CB -0.854 41.240 42.059 0.058 0.000 0.896 139 L HN 0.321 nan 8.230 nan 0.000 0.432 140 L N -2.739 118.545 121.223 0.102 0.000 2.093 140 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 140 L C 1.899 178.912 176.870 0.239 0.000 1.085 140 L CA 1.552 56.496 54.840 0.175 0.000 0.755 140 L CB -0.902 41.215 42.059 0.095 0.000 0.904 140 L HN 0.020 nan 8.230 nan 0.000 0.435 141 D N 0.889 121.400 120.400 0.185 0.000 2.084 141 D HA -0.148 4.491 4.640 -0.000 0.000 0.194 141 D C 2.378 178.779 176.300 0.167 0.000 0.990 141 D CA 1.899 56.023 54.000 0.207 0.000 0.826 141 D CB -0.392 40.517 40.800 0.181 0.000 0.971 141 D HN 0.384 nan 8.370 nan 0.000 0.453 142 L N -0.195 121.108 121.223 0.133 0.000 2.012 142 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 142 L C 2.432 179.373 176.870 0.119 0.000 1.073 142 L CA 0.936 55.826 54.840 0.083 0.000 0.748 142 L CB -0.472 41.639 42.059 0.087 0.000 0.891 142 L HN -0.007 nan 8.230 nan 0.000 0.431 143 F N 0.899 120.879 119.950 0.050 0.000 2.126 143 F HA -0.239 4.287 4.527 -0.000 0.000 0.299 143 F C 2.472 178.321 175.800 0.082 0.000 1.096 143 F CA 2.071 60.109 58.000 0.063 0.000 1.255 143 F CB -0.494 38.561 39.000 0.092 0.000 0.997 143 F HN -0.038 nan 8.300 nan 0.000 0.479 144 T N 1.172 115.803 114.554 0.129 0.000 2.821 144 T HA -0.121 4.228 4.350 -0.000 0.000 0.267 144 T C 2.176 176.867 174.700 -0.014 0.000 1.046 144 T CA 1.721 63.868 62.100 0.078 0.000 1.139 144 T CB -0.375 68.649 68.868 0.259 0.000 0.871 144 T HN 0.273 nan 8.240 nan 0.000 0.454 145 I N 1.000 121.567 120.570 -0.005 0.000 2.202 145 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 145 I C 2.852 178.887 176.117 -0.136 0.000 1.091 145 I CA 1.318 62.583 61.300 -0.057 0.000 1.368 145 I CB -0.411 37.565 38.000 -0.040 0.000 1.058 145 I HN 0.276 nan 8.210 nan 0.000 0.410 146 Q N 1.272 120.975 119.800 -0.161 0.000 2.061 146 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 146 Q C 2.084 177.948 176.000 -0.226 0.000 0.984 146 Q CA 1.805 57.496 55.803 -0.186 0.000 0.846 146 Q CB -0.032 28.613 28.738 -0.155 0.000 0.902 146 Q HN 0.451 nan 8.270 nan 0.000 0.421 147 E N -0.584 119.415 120.200 -0.336 0.000 2.077 147 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 147 E C 2.094 178.562 176.600 -0.220 0.000 0.989 147 E CA 1.803 58.011 56.400 -0.320 0.000 0.800 147 E CB 0.001 29.442 29.700 -0.432 0.000 0.746 147 E HN 0.659 nan 8.360 nan 0.000 0.452 148 T N -1.262 113.154 114.554 -0.230 0.000 2.896 148 T HA -0.048 4.301 4.350 -0.000 0.000 0.263 148 T C 1.685 176.239 174.700 -0.244 0.000 1.050 148 T CA 0.509 62.427 62.100 -0.303 0.000 1.140 148 T CB 0.155 68.743 68.868 -0.467 0.000 0.877 148 T HN -0.071 nan 8.240 nan 0.000 0.457 149 Q N 0.558 120.243 119.800 -0.193 0.000 2.356 149 Q HA 0.332 4.672 4.340 -0.000 0.000 0.205 149 Q C 1.886 177.805 176.000 -0.136 0.000 0.901 149 Q CA 0.705 56.413 55.803 -0.158 0.000 0.938 149 Q CB 0.291 28.945 28.738 -0.141 0.000 1.081 149 Q HN 0.771 nan 8.270 nan 0.000 0.517 150 G N 2.413 111.130 108.800 -0.137 0.000 2.184 150 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.264 150 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.264 150 G C 0.299 175.142 174.900 -0.095 0.000 0.975 150 G CA 0.861 45.895 45.100 -0.110 0.000 0.642 150 G HN 0.451 nan 8.290 nan 0.000 0.536 151 R N -2.130 118.302 120.500 -0.113 0.000 2.764 151 R HA 0.646 4.986 4.340 -0.000 0.000 0.276 151 R C -0.436 175.762 176.300 -0.169 0.000 1.021 151 R CA -0.787 55.248 56.100 -0.108 0.000 0.870 151 R CB 0.021 30.275 30.300 -0.077 0.000 1.293 151 R HN 0.276 nan 8.270 nan 0.000 0.469 152 L N 0.196 121.284 121.223 -0.225 0.000 3.016 152 L HA 0.299 4.639 4.340 -0.000 0.000 0.267 152 L C -0.456 176.243 176.870 -0.284 0.000 1.182 152 L CA -0.309 54.279 54.840 -0.421 0.000 0.997 152 L CB 0.416 41.876 42.059 -0.998 0.000 1.354 152 L HN 0.650 nan 8.230 nan 0.000 0.569 153 D N -1.832 118.513 120.400 -0.092 0.000 2.350 153 D HA 0.168 4.808 4.640 -0.000 0.000 0.238 153 D C -0.357 175.903 176.300 -0.067 0.000 0.989 153 D CA -0.720 53.284 54.000 0.006 0.000 0.921 153 D CB 1.322 42.179 40.800 0.096 0.000 1.297 153 D HN -0.130 nan 8.370 nan 0.000 0.490 154 N N -0.885 117.769 118.700 -0.076 0.000 2.725 154 N HA -0.162 4.578 4.740 -0.000 0.000 0.251 154 N C -1.090 174.283 175.510 -0.229 0.000 1.031 154 N CA 0.611 53.578 53.050 -0.139 0.000 0.720 154 N CB -1.165 37.257 38.487 -0.109 0.000 0.930 154 N HN 0.427 nan 8.380 nan 0.000 0.543 155 L N -0.723 120.356 121.223 -0.241 0.000 2.303 155 L HA 0.477 4.816 4.340 -0.000 0.000 0.266 155 L C 0.297 177.017 176.870 -0.251 0.000 1.011 155 L CA -0.875 53.810 54.840 -0.258 0.000 0.818 155 L CB 1.544 43.497 42.059 -0.178 0.000 1.326 155 L HN 0.239 nan 8.230 nan 0.000 0.435 156 H N 0.533 119.556 119.070 -0.079 0.000 2.623 156 H HA 0.413 4.969 4.556 -0.000 0.000 0.299 156 H C -1.025 174.337 175.328 0.056 0.000 1.052 156 H CA -0.700 55.360 56.048 0.020 0.000 1.231 156 H CB 1.437 31.310 29.762 0.185 0.000 1.389 156 H HN 0.138 nan 8.280 nan 0.000 0.469 157 V N 3.051 123.015 119.914 0.084 0.000 2.370 157 V HA 0.510 4.629 4.120 -0.000 0.000 0.283 157 V C 0.133 176.440 176.094 0.354 0.000 1.023 157 V CA -0.734 61.659 62.300 0.155 0.000 0.857 157 V CB 1.190 33.048 31.823 0.059 0.000 0.985 157 V HN 0.816 nan 8.190 nan 0.000 0.443 158 A N 6.637 129.663 122.820 0.343 0.000 2.317 158 A HA 0.931 5.251 4.320 -0.000 0.000 0.327 158 A C -0.452 177.348 177.584 0.360 0.000 1.178 158 A CA -0.606 51.645 52.037 0.356 0.000 0.817 158 A CB 0.949 20.057 19.000 0.181 0.000 1.189 158 A HN 0.822 nan 8.150 nan 0.000 0.489 159 M N 3.119 122.971 119.600 0.421 0.000 2.142 159 M HA 0.402 4.882 4.480 -0.000 0.000 0.299 159 M C -1.210 175.284 176.300 0.323 0.000 0.960 159 M CA -0.472 55.064 55.300 0.393 0.000 0.920 159 M CB 1.908 34.749 32.600 0.400 0.000 1.541 159 M HN 0.361 nan 8.290 nan 0.000 0.429 160 V N 2.204 122.264 119.914 0.244 0.000 2.581 160 V HA 0.991 5.111 4.120 -0.000 0.000 0.303 160 V C 0.553 176.717 176.094 0.118 0.000 1.041 160 V CA 0.070 62.490 62.300 0.201 0.000 0.907 160 V CB 1.386 33.322 31.823 0.189 0.000 0.994 160 V HN 1.127 nan 8.190 nan 0.000 0.442 161 G N 3.793 112.638 108.800 0.073 0.000 2.456 161 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.204 161 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.204 161 G C -0.786 174.066 174.900 -0.081 0.000 1.193 161 G CA 0.024 45.111 45.100 -0.023 0.000 1.220 161 G HN 0.794 nan 8.290 nan 0.000 0.565 162 D N 1.721 122.098 120.400 -0.038 0.000 2.441 162 D HA 0.528 5.168 4.640 -0.000 0.000 0.221 162 D C 1.657 177.934 176.300 -0.037 0.000 1.156 162 D CA -0.310 53.674 54.000 -0.028 0.000 0.896 162 D CB 0.057 40.886 40.800 0.048 0.000 1.028 162 D HN 0.391 nan 8.370 nan 0.000 0.509 163 L N 2.843 124.020 121.223 -0.077 0.000 2.529 163 L HA 0.127 4.466 4.340 -0.000 0.000 0.223 163 L C 2.218 179.058 176.870 -0.050 0.000 1.113 163 L CA 0.101 54.889 54.840 -0.088 0.000 0.861 163 L CB 0.020 41.981 42.059 -0.163 0.000 1.012 163 L HN 0.310 nan 8.230 nan 0.000 0.461 164 K N 0.187 120.492 120.400 -0.157 0.000 2.076 164 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 164 K C 1.600 177.998 176.600 -0.337 0.000 1.051 164 K CA 1.388 57.486 56.287 -0.316 0.000 0.949 164 K CB 0.138 32.262 32.500 -0.626 0.000 0.726 164 K HN 0.152 nan 8.250 nan 0.000 0.443 165 Y N -0.635 119.679 120.300 0.022 0.000 2.462 165 Y HA 0.279 4.829 4.550 -0.000 0.000 0.253 165 Y C 1.094 176.908 175.900 -0.144 0.000 1.095 165 Y CA -0.150 57.939 58.100 -0.019 0.000 1.283 165 Y CB 0.396 38.856 38.460 0.001 0.000 1.138 165 Y HN -0.012 nan 8.280 nan 0.000 0.522 166 G N 1.648 110.396 108.800 -0.087 0.000 2.778 166 G HA2 0.009 3.969 3.960 -0.000 0.000 0.287 166 G HA3 0.009 3.969 3.960 -0.000 0.000 0.287 166 G C 0.979 175.628 174.900 -0.417 0.000 0.747 166 G CA -0.310 44.707 45.100 -0.138 0.000 1.961 166 G HN 0.094 nan 8.290 nan 0.000 0.539 167 R N 1.017 121.306 120.500 -0.351 0.000 2.293 167 R HA -0.100 4.240 4.340 -0.000 0.000 0.219 167 R C 2.556 178.781 176.300 -0.125 0.000 1.091 167 R CA 1.445 57.327 56.100 -0.363 0.000 1.004 167 R CB -0.545 29.722 30.300 -0.054 0.000 0.865 167 R HN 0.678 nan 8.270 nan 0.000 0.469 168 T N -1.977 112.553 114.554 -0.040 0.000 2.951 168 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 168 T C 1.986 176.678 174.700 -0.015 0.000 1.073 168 T CA 1.133 63.263 62.100 0.050 0.000 1.134 168 T CB -0.432 68.526 68.868 0.151 0.000 0.884 168 T HN 0.132 nan 8.240 nan 0.000 0.479 169 V N -1.033 118.845 119.914 -0.060 0.000 2.788 169 V HA 0.048 4.168 4.120 -0.000 0.000 0.251 169 V C 2.294 178.363 176.094 -0.042 0.000 1.068 169 V CA 1.007 63.241 62.300 -0.110 0.000 1.090 169 V CB -1.343 30.456 31.823 -0.041 0.000 0.710 169 V HN 0.563 nan 8.190 nan 0.000 0.467 170 H N 1.091 120.100 119.070 -0.102 0.000 2.326 170 H HA -0.072 4.484 4.556 -0.000 0.000 0.301 170 H C 2.667 177.950 175.328 -0.075 0.000 1.081 170 H CA 1.434 57.410 56.048 -0.121 0.000 1.334 170 H CB 0.036 29.785 29.762 -0.022 0.000 1.385 170 H HN 0.468 nan 8.280 nan 0.000 0.504 171 S N 0.916 116.683 115.700 0.112 0.000 2.356 171 S HA -0.131 4.339 4.470 -0.000 0.000 0.223 171 S C 2.126 176.747 174.600 0.034 0.000 1.032 171 S CA 0.900 59.146 58.200 0.078 0.000 1.005 171 S CB -0.275 62.978 63.200 0.088 0.000 0.867 171 S HN 0.178 nan 8.310 nan 0.000 0.449 172 L N 1.880 123.090 121.223 -0.022 0.000 2.083 172 L HA -0.068 4.271 4.340 -0.000 0.000 0.209 172 L C 2.153 179.013 176.870 -0.016 0.000 1.083 172 L CA 1.814 56.622 54.840 -0.053 0.000 0.752 172 L CB -1.323 40.597 42.059 -0.231 0.000 0.899 172 L HN 0.197 nan 8.230 nan 0.000 0.433 173 T N -0.642 113.866 114.554 -0.077 0.000 2.737 173 T HA -0.182 4.167 4.350 -0.000 0.000 0.265 173 T C 1.775 176.419 174.700 -0.093 0.000 1.038 173 T CA 1.707 63.703 62.100 -0.174 0.000 1.144 173 T CB -0.165 68.493 68.868 -0.350 0.000 0.866 173 T HN 0.500 nan 8.240 nan 0.000 0.434 174 Q N 0.563 120.334 119.800 -0.049 0.000 2.224 174 Q HA 0.045 4.384 4.340 -0.000 0.000 0.203 174 Q C 2.604 178.657 176.000 0.088 0.000 0.970 174 Q CA 1.192 57.000 55.803 0.008 0.000 0.865 174 Q CB -0.234 28.519 28.738 0.026 0.000 0.922 174 Q HN 0.535 nan 8.270 nan 0.000 0.445 175 A N 0.873 123.764 122.820 0.119 0.000 1.898 175 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 175 A C 1.995 179.781 177.584 0.335 0.000 1.183 175 A CA 0.688 52.844 52.037 0.198 0.000 0.622 175 A CB -0.431 18.671 19.000 0.169 0.000 0.824 175 A HN 0.259 nan 8.150 nan 0.000 0.444 176 L N -0.585 120.817 121.223 0.298 0.000 2.376 176 L HA -0.081 4.258 4.340 -0.000 0.000 0.219 176 L C 2.610 179.770 176.870 0.483 0.000 1.133 176 L CA 0.651 55.724 54.840 0.389 0.000 0.816 176 L CB -0.245 42.048 42.059 0.391 0.000 0.933 176 L HN 0.424 nan 8.230 nan 0.000 0.449 177 A N -0.574 122.461 122.820 0.359 0.000 2.235 177 A HA -0.057 4.263 4.320 -0.000 0.000 0.208 177 A C 1.918 179.614 177.584 0.187 0.000 1.172 177 A CA 0.617 52.821 52.037 0.277 0.000 0.786 177 A CB -0.209 18.877 19.000 0.143 0.000 0.804 177 A HN 0.275 nan 8.150 nan 0.000 0.479 178 K N -1.162 119.356 120.400 0.196 0.000 2.374 178 K HA 0.279 4.599 4.320 -0.000 0.000 0.196 178 K C -0.996 175.408 176.600 -0.326 0.000 1.023 178 K CA -0.003 56.250 56.287 -0.056 0.000 1.103 178 K CB 0.188 32.621 32.500 -0.112 0.000 0.848 178 K HN 0.467 nan 8.250 nan 0.000 0.528 179 F N 0.572 120.564 119.950 0.069 0.000 2.579 179 F HA 0.259 4.786 4.527 -0.000 0.000 0.324 179 F C 0.328 176.153 175.800 0.041 0.000 1.058 179 F CA -1.296 56.732 58.000 0.047 0.000 0.944 179 F CB 1.252 40.276 39.000 0.040 0.000 1.245 179 F HN -0.153 nan 8.300 nan 0.000 0.477 180 D N 0.369 120.875 120.400 0.177 0.000 2.283 180 D HA 0.331 4.971 4.640 -0.000 0.000 0.248 180 D C 0.875 177.216 176.300 0.068 0.000 1.072 180 D CA 0.445 54.504 54.000 0.098 0.000 0.929 180 D CB 1.458 42.292 40.800 0.056 0.000 1.182 180 D HN 0.849 nan 8.370 nan 0.000 0.433 181 G N 1.592 110.416 108.800 0.040 0.000 2.258 181 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.274 181 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.274 181 G C 0.100 174.970 174.900 -0.051 0.000 1.021 181 G CA 0.122 45.221 45.100 -0.001 0.000 0.798 181 G HN 0.608 nan 8.290 nan 0.000 0.507 182 N N -0.581 118.084 118.700 -0.058 0.000 2.529 182 N HA 0.547 5.286 4.740 -0.000 0.000 0.278 182 N C 0.192 175.506 175.510 -0.326 0.000 1.146 182 N CA -0.565 52.346 53.050 -0.232 0.000 0.980 182 N CB 0.531 38.841 38.487 -0.295 0.000 1.124 182 N HN 0.224 nan 8.380 nan 0.000 0.458 183 R N 2.268 122.514 120.500 -0.423 0.000 2.437 183 R HA 0.407 4.747 4.340 -0.000 0.000 0.310 183 R C -1.903 173.971 176.300 -0.710 0.000 0.955 183 R CA -0.443 55.427 56.100 -0.384 0.000 0.851 183 R CB 0.218 30.494 30.300 -0.041 0.000 1.161 183 R HN 0.348 nan 8.270 nan 0.000 0.446 184 F N 4.156 123.870 119.950 -0.394 0.000 2.480 184 F HA 0.474 5.001 4.527 -0.000 0.000 0.329 184 F C -0.637 174.680 175.800 -0.806 0.000 1.091 184 F CA -0.465 57.238 58.000 -0.495 0.000 0.972 184 F CB 1.473 40.195 39.000 -0.464 0.000 1.150 184 F HN 0.383 nan 8.300 nan 0.000 0.467 185 Y N 2.476 122.721 120.300 -0.092 0.000 2.326 185 Y HA 0.507 5.057 4.550 -0.000 0.000 0.329 185 Y C -1.157 174.811 175.900 0.114 0.000 0.973 185 Y CA -1.163 56.930 58.100 -0.010 0.000 1.162 185 Y CB 1.027 39.478 38.460 -0.016 0.000 1.147 185 Y HN 0.284 nan 8.280 nan 0.000 0.456 186 F N 4.468 124.694 119.950 0.460 0.000 2.388 186 F HA 0.541 5.068 4.527 -0.000 0.000 0.358 186 F C -0.602 175.377 175.800 0.299 0.000 1.122 186 F CA -1.768 56.411 58.000 0.298 0.000 1.056 186 F CB 0.791 39.903 39.000 0.186 0.000 1.155 186 F HN 0.223 nan 8.300 nan 0.000 0.461 187 I N 3.567 124.408 120.570 0.450 0.000 2.390 187 I HA 0.714 4.883 4.170 -0.000 0.000 0.283 187 I C -0.219 176.083 176.117 0.309 0.000 1.016 187 I CA -0.355 61.178 61.300 0.390 0.000 1.151 187 I CB 1.142 39.354 38.000 0.354 0.000 1.293 187 I HN 0.653 nan 8.210 nan 0.000 0.458 188 A N 7.327 130.277 122.820 0.217 0.000 2.604 188 A HA 0.882 5.201 4.320 -0.000 0.000 0.295 188 A C -2.968 174.471 177.584 -0.241 0.000 1.067 188 A CA -1.260 50.709 52.037 -0.113 0.000 0.683 188 A CB 1.503 20.451 19.000 -0.087 0.000 1.281 188 A HN 0.351 nan 8.150 nan 0.000 0.407 189 P HA 0.134 nan 4.420 nan 0.000 0.268 189 P C -0.392 176.828 177.300 -0.133 0.000 1.205 189 P CA 0.246 63.130 63.100 -0.359 0.000 0.771 189 P CB 0.667 32.097 31.700 -0.450 0.000 0.858 190 D N 2.486 122.866 120.400 -0.033 0.000 2.228 190 D HA -0.161 4.478 4.640 -0.000 0.000 0.203 190 D C 1.855 178.135 176.300 -0.033 0.000 0.988 190 D CA 1.817 55.810 54.000 -0.012 0.000 0.864 190 D CB -0.570 40.242 40.800 0.020 0.000 0.928 190 D HN 0.480 nan 8.370 nan 0.000 0.469 191 A N -0.530 122.267 122.820 -0.038 0.000 2.206 191 A HA 0.111 4.431 4.320 -0.000 0.000 0.211 191 A C 1.414 178.969 177.584 -0.047 0.000 1.158 191 A CA 0.377 52.400 52.037 -0.023 0.000 0.761 191 A CB -0.065 18.939 19.000 0.006 0.000 0.801 191 A HN 0.252 nan 8.150 nan 0.000 0.473 192 L N -0.654 120.513 121.223 -0.093 0.000 3.347 192 L HA 0.371 4.711 4.340 -0.000 0.000 0.306 192 L C 0.675 177.452 176.870 -0.156 0.000 1.301 192 L CA -0.462 54.299 54.840 -0.131 0.000 0.985 192 L CB 0.392 42.394 42.059 -0.096 0.000 1.400 192 L HN 0.255 nan 8.230 nan 0.000 0.601 193 A N 0.422 123.159 122.820 -0.138 0.000 2.386 193 A HA 0.376 4.696 4.320 -0.000 0.000 0.246 193 A C 0.210 177.664 177.584 -0.216 0.000 1.089 193 A CA -0.299 51.657 52.037 -0.135 0.000 0.790 193 A CB 0.273 19.223 19.000 -0.084 0.000 1.042 193 A HN 0.285 nan 8.150 nan 0.000 0.497 194 M N 1.143 120.564 119.600 -0.298 0.000 2.251 194 M HA 0.237 4.716 4.480 -0.000 0.000 0.343 194 M C -2.211 173.822 176.300 -0.444 0.000 1.245 194 M CA -1.321 53.688 55.300 -0.486 0.000 1.061 194 M CB -0.202 31.878 32.600 -0.867 0.000 1.723 194 M HN 0.312 nan 8.290 nan 0.000 0.449 195 P HA 0.083 nan 4.420 nan 0.000 0.271 195 P C -0.410 176.612 177.300 -0.464 0.000 1.216 195 P CA -0.170 62.682 63.100 -0.413 0.000 0.776 195 P CB 0.629 32.082 31.700 -0.412 0.000 0.881 196 Q N 2.979 122.625 119.800 -0.256 0.000 2.234 196 Q HA -0.226 4.113 4.340 -0.000 0.000 0.206 196 Q C 1.625 177.499 176.000 -0.209 0.000 0.980 196 Q CA 1.914 57.590 55.803 -0.212 0.000 0.869 196 Q CB -1.035 27.651 28.738 -0.086 0.000 0.912 196 Q HN 0.644 nan 8.270 nan 0.000 0.436 197 Y N -1.927 118.245 120.300 -0.213 0.000 2.352 197 Y HA -0.047 4.503 4.550 -0.000 0.000 0.292 197 Y C 1.505 177.267 175.900 -0.230 0.000 1.136 197 Y CA 0.743 58.730 58.100 -0.188 0.000 1.227 197 Y CB -0.287 38.072 38.460 -0.170 0.000 0.991 197 Y HN 0.070 nan 8.280 nan 0.000 0.545 198 I N 0.786 120.741 120.570 -1.026 0.000 2.333 198 I HA -0.186 3.983 4.170 -0.000 0.000 0.246 198 I C 2.313 178.073 176.117 -0.595 0.000 1.106 198 I CA 1.069 61.831 61.300 -0.897 0.000 1.411 198 I CB -0.884 36.470 38.000 -1.077 0.000 1.082 198 I HN 0.387 nan 8.210 nan 0.000 0.420 199 L N 0.196 121.040 121.223 -0.631 0.000 2.093 199 L HA -0.194 4.145 4.340 -0.000 0.000 0.208 199 L C 2.186 178.869 176.870 -0.312 0.000 1.085 199 L CA 1.045 55.466 54.840 -0.699 0.000 0.755 199 L CB -0.709 40.848 42.059 -0.837 0.000 0.904 199 L HN 0.185 nan 8.230 nan 0.000 0.435 200 D N 0.124 120.407 120.400 -0.194 0.000 2.104 200 D HA -0.251 4.389 4.640 -0.000 0.000 0.194 200 D C 2.158 178.434 176.300 -0.039 0.000 0.994 200 D CA 1.412 55.379 54.000 -0.055 0.000 0.830 200 D CB -0.192 40.596 40.800 -0.021 0.000 0.959 200 D HN 0.278 nan 8.370 nan 0.000 0.452 201 M N 0.339 119.891 119.600 -0.080 0.000 2.106 201 M HA -0.190 4.290 4.480 -0.000 0.000 0.259 201 M C 2.009 178.297 176.300 -0.020 0.000 1.068 201 M CA 1.384 56.657 55.300 -0.044 0.000 1.100 201 M CB -0.118 32.442 32.600 -0.067 0.000 1.351 201 M HN -0.009 nan 8.290 nan 0.000 0.404 202 L N -0.019 121.167 121.223 -0.062 0.000 2.046 202 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 202 L C 2.109 179.077 176.870 0.163 0.000 1.077 202 L CA 1.177 56.043 54.840 0.044 0.000 0.747 202 L CB -1.025 41.024 42.059 -0.017 0.000 0.896 202 L HN 0.305 nan 8.230 nan 0.000 0.432 203 D N 0.244 120.754 120.400 0.183 0.000 2.144 203 D HA -0.170 4.470 4.640 -0.000 0.000 0.200 203 D C 2.045 178.416 176.300 0.119 0.000 0.978 203 D CA 1.115 55.243 54.000 0.213 0.000 0.833 203 D CB -0.105 40.828 40.800 0.222 0.000 0.961 203 D HN 0.437 nan 8.370 nan 0.000 0.470 204 E N 0.574 120.822 120.200 0.080 0.000 2.209 204 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 204 E C 1.329 177.963 176.600 0.056 0.000 0.993 204 E CA 0.826 57.260 56.400 0.056 0.000 0.819 204 E CB 0.015 29.738 29.700 0.037 0.000 0.745 204 E HN 0.265 nan 8.360 nan 0.000 0.477 205 K N -0.587 119.855 120.400 0.070 0.000 2.373 205 K HA 0.157 4.476 4.320 -0.000 0.000 0.202 205 K C 0.687 177.337 176.600 0.082 0.000 1.025 205 K CA 0.383 56.711 56.287 0.069 0.000 1.115 205 K CB 1.207 33.751 32.500 0.072 0.000 0.858 205 K HN 0.175 nan 8.250 nan 0.000 0.525 206 G N 2.332 111.189 108.800 0.095 0.000 2.225 206 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.267 206 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.267 206 G C 0.124 175.093 174.900 0.114 0.000 1.024 206 G CA -0.105 45.049 45.100 0.091 0.000 0.784 206 G HN 0.192 nan 8.290 nan 0.000 0.507 207 I N 0.842 121.516 120.570 0.175 0.000 2.441 207 I HA 0.499 4.669 4.170 -0.000 0.000 0.287 207 I C 1.074 177.350 176.117 0.265 0.000 1.049 207 I CA -0.590 60.843 61.300 0.222 0.000 1.381 207 I CB 0.736 38.922 38.000 0.311 0.000 1.409 207 I HN 0.347 nan 8.210 nan 0.000 0.523 208 A N 9.007 131.918 122.820 0.153 0.000 2.409 208 A HA 0.505 4.825 4.320 -0.000 0.000 0.267 208 A C -0.390 177.255 177.584 0.102 0.000 1.127 208 A CA -0.399 51.664 52.037 0.044 0.000 0.795 208 A CB 0.221 19.190 19.000 -0.052 0.000 1.061 208 A HN 0.820 nan 8.150 nan 0.000 0.502 209 W N 1.316 122.560 121.300 -0.092 0.000 3.083 209 W HA 0.727 5.387 4.660 -0.000 0.000 0.333 209 W C -0.827 175.580 176.519 -0.186 0.000 1.217 209 W CA -0.410 56.806 57.345 -0.215 0.000 1.170 209 W CB 0.938 30.296 29.460 -0.171 0.000 1.437 209 W HN 1.141 nan 8.180 nan 0.000 0.557 210 S N 0.925 116.628 115.700 0.005 0.000 2.565 210 S HA 0.734 5.204 4.470 -0.000 0.000 0.269 210 S C -1.471 173.201 174.600 0.120 0.000 1.153 210 S CA -1.045 57.122 58.200 -0.056 0.000 0.835 210 S CB 1.979 65.104 63.200 -0.124 0.000 1.122 210 S HN 0.544 nan 8.310 nan 0.000 0.462 211 L N 2.460 123.679 121.223 -0.007 0.000 2.322 211 L HA 0.660 5.000 4.340 -0.000 0.000 0.279 211 L C -0.173 176.501 176.870 -0.328 0.000 1.036 211 L CA -0.665 54.218 54.840 0.071 0.000 0.807 211 L CB 1.067 43.233 42.059 0.179 0.000 1.226 211 L HN 0.717 nan 8.230 nan 0.000 0.433 212 H N 0.169 119.366 119.070 0.211 0.000 2.980 212 H HA 0.199 4.755 4.556 -0.000 0.000 0.367 212 H C 0.018 175.450 175.328 0.173 0.000 1.206 212 H CA -0.429 55.711 56.048 0.152 0.000 1.126 212 H CB 2.307 32.144 29.762 0.125 0.000 1.838 212 H HN 0.636 nan 8.280 nan 0.000 0.552 213 S N 0.308 116.146 115.700 0.231 0.000 2.503 213 S HA 0.062 4.532 4.470 -0.000 0.000 0.215 213 S C 0.707 175.339 174.600 0.055 0.000 1.003 213 S CA 0.190 58.507 58.200 0.194 0.000 0.910 213 S CB 0.226 63.497 63.200 0.118 0.000 0.790 213 S HN 0.568 nan 8.310 nan 0.000 0.514 214 S N -0.343 115.375 115.700 0.030 0.000 2.588 214 S HA 0.648 5.118 4.470 -0.000 0.000 0.275 214 S C 0.366 174.942 174.600 -0.041 0.000 1.130 214 S CA -0.911 57.228 58.200 -0.100 0.000 0.855 214 S CB 0.823 63.943 63.200 -0.134 0.000 1.116 214 S HN 0.061 nan 8.310 nan 0.000 0.472 215 I N 0.976 121.504 120.570 -0.071 0.000 2.394 215 I HA -0.042 4.127 4.170 -0.000 0.000 0.251 215 I C 1.955 177.996 176.117 -0.126 0.000 1.136 215 I CA 0.937 62.193 61.300 -0.073 0.000 1.425 215 I CB -0.168 37.801 38.000 -0.051 0.000 1.079 215 I HN 0.637 nan 8.210 nan 0.000 0.425 216 E N 0.743 120.878 120.200 -0.108 0.000 2.515 216 E HA -0.154 4.196 4.350 -0.000 0.000 0.201 216 E C 1.648 178.180 176.600 -0.114 0.000 1.071 216 E CA 0.536 56.872 56.400 -0.107 0.000 0.880 216 E CB -0.142 29.528 29.700 -0.050 0.000 0.828 216 E HN 0.570 nan 8.360 nan 0.000 0.540 217 E N -0.393 119.730 120.200 -0.129 0.000 2.250 217 E HA -0.024 4.326 4.350 -0.000 0.000 0.192 217 E C 1.087 177.521 176.600 -0.275 0.000 0.986 217 E CA 0.467 56.788 56.400 -0.131 0.000 0.849 217 E CB 0.644 30.320 29.700 -0.040 0.000 0.797 217 E HN 0.024 nan 8.360 nan 0.000 0.482 218 V N 0.185 119.865 119.914 -0.390 0.000 3.432 218 V HA 0.010 4.130 4.120 -0.000 0.000 0.298 218 V C 1.421 177.236 176.094 -0.467 0.000 1.464 218 V CA 0.006 61.951 62.300 -0.592 0.000 1.046 218 V CB 0.503 31.730 31.823 -0.992 0.000 0.887 218 V HN 0.168 nan 8.190 nan 0.000 0.441 219 M N 2.529 121.937 119.600 -0.319 0.000 2.192 219 M HA -0.190 4.289 4.480 -0.000 0.000 0.259 219 M C 1.983 178.130 176.300 -0.254 0.000 1.071 219 M CA 2.416 57.552 55.300 -0.273 0.000 1.082 219 M CB -0.535 31.902 32.600 -0.270 0.000 1.373 219 M HN 0.357 nan 8.290 nan 0.000 0.408 220 A N -0.910 121.766 122.820 -0.240 0.000 1.930 220 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 220 A C 1.821 179.314 177.584 -0.151 0.000 1.175 220 A CA 1.948 53.879 52.037 -0.177 0.000 0.627 220 A CB -0.581 18.335 19.000 -0.140 0.000 0.815 220 A HN 0.618 nan 8.150 nan 0.000 0.443 221 E N -0.889 119.177 120.200 -0.223 0.000 2.476 221 E HA 0.223 4.572 4.350 -0.000 0.000 0.199 221 E C -0.076 176.496 176.600 -0.046 0.000 1.021 221 E CA -0.148 56.166 56.400 -0.144 0.000 0.907 221 E CB 0.289 29.810 29.700 -0.299 0.000 0.974 221 E HN 0.255 nan 8.360 nan 0.000 0.489 222 V N 2.458 122.281 119.914 -0.153 0.000 2.572 222 V HA -0.027 4.092 4.120 -0.000 0.000 0.291 222 V C 0.780 176.890 176.094 0.027 0.000 1.039 222 V CA 0.435 62.711 62.300 -0.040 0.000 1.055 222 V CB 1.133 32.886 31.823 -0.118 0.000 0.969 222 V HN 0.171 nan 8.190 nan 0.000 0.482 223 D N 2.832 123.278 120.400 0.076 0.000 2.324 223 D HA 0.196 4.835 4.640 -0.000 0.000 0.212 223 D C 0.148 176.458 176.300 0.017 0.000 0.984 223 D CA 0.839 54.851 54.000 0.020 0.000 0.885 223 D CB 0.890 41.681 40.800 -0.014 0.000 0.996 223 D HN 0.252 nan 8.370 nan 0.000 0.505 224 I N 1.797 122.403 120.570 0.060 0.000 2.512 224 I HA 0.191 4.360 4.170 -0.000 0.000 0.287 224 I C -0.958 175.243 176.117 0.141 0.000 1.069 224 I CA -0.741 60.614 61.300 0.092 0.000 1.056 224 I CB 2.465 40.527 38.000 0.103 0.000 1.229 224 I HN -0.176 nan 8.210 nan 0.000 0.429 225 L N 8.285 129.592 121.223 0.140 0.000 2.297 225 L HA 0.383 4.723 4.340 -0.000 0.000 0.277 225 L C -1.181 175.812 176.870 0.206 0.000 1.040 225 L CA -0.359 54.572 54.840 0.150 0.000 0.867 225 L CB 0.626 42.735 42.059 0.083 0.000 1.244 225 L HN 0.405 nan 8.230 nan 0.000 0.433 226 Y N 5.926 126.297 120.300 0.118 0.000 2.477 226 Y HA 0.449 4.998 4.550 -0.000 0.000 0.349 226 Y C -0.240 175.687 175.900 0.046 0.000 0.977 226 Y CA -0.578 57.581 58.100 0.099 0.000 1.214 226 Y CB 0.551 39.080 38.460 0.116 0.000 1.124 226 Y HN 0.453 nan 8.280 nan 0.000 0.521 227 M N 5.049 124.507 119.600 -0.236 0.000 2.146 227 M HA 0.221 4.701 4.480 -0.000 0.000 0.357 227 M C 0.045 175.954 176.300 -0.652 0.000 1.261 227 M CA 0.045 55.182 55.300 -0.272 0.000 1.106 227 M CB 0.936 33.452 32.600 -0.141 0.000 1.612 227 M HN 0.532 nan 8.290 nan 0.000 0.470 228 T N 3.084 117.429 114.554 -0.349 0.000 2.929 228 T HA 0.432 4.782 4.350 -0.000 0.000 0.284 228 T C 0.135 174.694 174.700 -0.236 0.000 1.014 228 T CA -0.675 61.246 62.100 -0.298 0.000 1.051 228 T CB 1.595 70.441 68.868 -0.037 0.000 1.028 228 T HN 0.558 nan 8.240 nan 0.000 0.485 229 R N 1.751 122.186 120.500 -0.108 0.000 2.390 229 R HA 0.488 4.828 4.340 -0.000 0.000 0.291 229 R C -1.351 175.002 176.300 0.088 0.000 1.070 229 R CA -0.320 55.832 56.100 0.087 0.000 1.014 229 R CB 0.385 30.785 30.300 0.165 0.000 1.007 229 R HN 0.370 nan 8.270 nan 0.000 0.466 230 V N 5.229 125.225 119.914 0.136 0.000 2.326 230 V HA 0.179 4.299 4.120 -0.000 0.000 0.281 230 V C -0.479 175.756 176.094 0.235 0.000 1.015 230 V CA -0.690 61.708 62.300 0.164 0.000 0.823 230 V CB 1.351 33.256 31.823 0.137 0.000 1.009 230 V HN 0.816 nan 8.190 nan 0.000 0.436 231 Q N 3.100 122.991 119.800 0.153 0.000 2.295 231 Q HA 0.213 4.553 4.340 -0.000 0.000 0.259 231 Q C 1.277 177.329 176.000 0.088 0.000 0.976 231 Q CA -0.155 55.701 55.803 0.089 0.000 0.923 231 Q CB 1.344 30.106 28.738 0.040 0.000 1.185 231 Q HN 0.622 nan 8.270 nan 0.000 0.410 232 K N 3.208 123.576 120.400 -0.052 0.000 2.160 232 K HA -0.274 4.046 4.320 -0.000 0.000 0.206 232 K C 1.276 177.861 176.600 -0.024 0.000 1.047 232 K CA 2.072 58.271 56.287 -0.146 0.000 0.930 232 K CB 0.217 32.407 32.500 -0.516 0.000 0.720 232 K HN 0.742 nan 8.250 nan 0.000 0.450 233 E N 0.008 120.184 120.200 -0.040 0.000 2.267 233 E HA -0.199 4.150 4.350 -0.000 0.000 0.197 233 E C 1.599 178.188 176.600 -0.019 0.000 0.998 233 E CA 0.710 57.091 56.400 -0.032 0.000 0.830 233 E CB -0.104 29.570 29.700 -0.044 0.000 0.751 233 E HN 0.162 nan 8.360 nan 0.000 0.491 234 R N 0.364 120.866 120.500 0.004 0.000 2.237 234 R HA 0.128 4.468 4.340 -0.000 0.000 0.219 234 R C 0.692 177.025 176.300 0.055 0.000 1.080 234 R CA 0.661 56.761 56.100 -0.000 0.000 0.995 234 R CB -0.378 29.956 30.300 0.057 0.000 0.875 234 R HN 0.299 nan 8.270 nan 0.000 0.462 235 L N -0.547 120.724 121.223 0.079 0.000 2.251 235 L HA 0.290 4.630 4.340 -0.000 0.000 0.244 235 L C -0.276 176.637 176.870 0.071 0.000 1.095 235 L CA -1.246 53.648 54.840 0.090 0.000 0.910 235 L CB 1.342 43.480 42.059 0.133 0.000 1.516 235 L HN -0.086 nan 8.230 nan 0.000 0.429 236 D N -0.438 120.005 120.400 0.072 0.000 2.253 236 D HA 0.234 4.874 4.640 -0.000 0.000 0.249 236 D C -2.276 174.070 176.300 0.076 0.000 1.049 236 D CA -1.688 52.343 54.000 0.052 0.000 0.929 236 D CB 2.073 42.898 40.800 0.042 0.000 1.176 236 D HN 0.106 nan 8.370 nan 0.000 0.437 237 P HA -0.215 nan 4.420 nan 0.000 0.217 237 P C 1.548 178.911 177.300 0.105 0.000 1.158 237 P CA 1.920 65.048 63.100 0.046 0.000 0.887 237 P CB 0.097 31.801 31.700 0.008 0.000 0.792 238 S N -1.207 114.541 115.700 0.080 0.000 2.402 238 S HA -0.213 4.256 4.470 -0.000 0.000 0.229 238 S C 2.016 176.676 174.600 0.101 0.000 1.021 238 S CA 1.458 59.707 58.200 0.083 0.000 0.974 238 S CB -0.641 62.593 63.200 0.057 0.000 0.800 238 S HN 0.191 nan 8.310 nan 0.000 0.484 239 E N -0.785 119.479 120.200 0.106 0.000 2.028 239 E HA -0.176 4.174 4.350 -0.000 0.000 0.190 239 E C 1.870 178.550 176.600 0.133 0.000 0.984 239 E CA 1.187 57.648 56.400 0.102 0.000 0.800 239 E CB -0.507 29.246 29.700 0.089 0.000 0.758 239 E HN 0.681 nan 8.360 nan 0.000 0.448 240 Y N 1.230 121.551 120.300 0.035 0.000 1.993 240 Y HA -0.370 4.180 4.550 -0.000 0.000 0.267 240 Y C 2.210 178.146 175.900 0.060 0.000 1.155 240 Y CA 2.588 60.712 58.100 0.040 0.000 1.105 240 Y CB -0.956 37.524 38.460 0.034 0.000 0.960 240 Y HN 0.170 nan 8.280 nan 0.000 0.486 241 A N 0.696 123.732 122.820 0.361 0.000 1.903 241 A HA -0.345 3.974 4.320 -0.000 0.000 0.219 241 A C 2.200 179.835 177.584 0.086 0.000 1.191 241 A CA 2.279 54.446 52.037 0.217 0.000 0.638 241 A CB -1.210 17.910 19.000 0.200 0.000 0.823 241 A HN 0.709 nan 8.150 nan 0.000 0.451 242 N N -0.136 118.615 118.700 0.086 0.000 2.061 242 N HA -0.177 4.563 4.740 -0.000 0.000 0.193 242 N C 1.872 177.425 175.510 0.071 0.000 1.030 242 N CA 2.355 55.446 53.050 0.068 0.000 0.856 242 N CB -0.466 38.061 38.487 0.066 0.000 1.023 242 N HN 0.577 nan 8.380 nan 0.000 0.424 243 V N -1.786 118.164 119.914 0.060 0.000 2.788 243 V HA 0.093 4.213 4.120 -0.000 0.000 0.251 243 V C 2.146 178.378 176.094 0.230 0.000 1.068 243 V CA 0.752 63.140 62.300 0.147 0.000 1.090 243 V CB -0.326 31.520 31.823 0.039 0.000 0.710 243 V HN -0.019 nan 8.190 nan 0.000 0.467 244 K N 1.810 122.200 120.400 -0.017 0.000 2.229 244 K HA -0.232 4.088 4.320 -0.000 0.000 0.211 244 K C 1.226 177.889 176.600 0.106 0.000 1.044 244 K CA 1.683 57.934 56.287 -0.061 0.000 0.935 244 K CB -1.190 31.251 32.500 -0.099 0.000 0.732 244 K HN 0.871 nan 8.250 nan 0.000 0.478 245 A N 1.659 124.515 122.820 0.060 0.000 2.600 245 A HA -0.176 4.144 4.320 -0.000 0.000 0.253 245 A C 0.982 178.406 177.584 -0.267 0.000 0.997 245 A CA 1.435 53.429 52.037 -0.071 0.000 0.820 245 A CB -0.386 18.561 19.000 -0.087 0.000 0.888 245 A HN 0.477 nan 8.150 nan 0.000 0.508 246 Q N 1.403 121.089 119.800 -0.190 0.000 2.009 246 Q HA -0.291 4.049 4.340 -0.000 0.000 0.167 246 Q C 0.275 176.150 176.000 -0.209 0.000 0.635 246 Q CA 2.900 58.568 55.803 -0.225 0.000 1.542 246 Q CB -2.009 26.545 28.738 -0.307 0.000 1.796 246 Q HN 0.825 nan 8.270 nan 0.000 0.751 247 F N -0.424 119.514 119.950 -0.020 0.000 2.805 247 F HA 0.231 4.758 4.527 -0.000 0.000 0.301 247 F C 1.046 176.837 175.800 -0.016 0.000 1.196 247 F CA 0.814 58.803 58.000 -0.018 0.000 1.439 247 F CB 0.141 39.115 39.000 -0.043 0.000 1.117 247 F HN 0.151 nan 8.300 nan 0.000 0.581 248 V N 0.869 120.846 119.914 0.105 0.000 2.769 248 V HA 0.655 4.775 4.120 -0.000 0.000 0.312 248 V C -1.046 175.073 176.094 0.042 0.000 1.058 248 V CA -1.074 61.272 62.300 0.075 0.000 0.952 248 V CB 2.125 33.984 31.823 0.060 0.000 1.019 248 V HN -0.044 nan 8.190 nan 0.000 0.445 249 L N 6.235 127.484 121.223 0.042 0.000 2.346 249 L HA 0.830 5.170 4.340 -0.000 0.000 0.274 249 L C -0.362 176.527 176.870 0.033 0.000 1.007 249 L CA -0.204 54.655 54.840 0.031 0.000 0.818 249 L CB 1.621 43.704 42.059 0.041 0.000 1.284 249 L HN 0.912 nan 8.230 nan 0.000 0.424 250 R N 3.610 124.127 120.500 0.029 0.000 2.668 250 R HA 0.745 5.084 4.340 -0.000 0.000 0.272 250 R C 0.168 176.493 176.300 0.041 0.000 1.019 250 R CA -0.224 55.899 56.100 0.038 0.000 0.894 250 R CB 1.101 31.421 30.300 0.033 0.000 1.228 250 R HN 0.643 nan 8.270 nan 0.000 0.460 251 A N 1.798 124.651 122.820 0.055 0.000 1.929 251 A HA -0.335 3.984 4.320 -0.000 0.000 0.221 251 A C 2.130 179.747 177.584 0.055 0.000 1.211 251 A CA 2.962 55.035 52.037 0.060 0.000 0.657 251 A CB -1.239 17.804 19.000 0.071 0.000 0.827 251 A HN 0.996 nan 8.150 nan 0.000 0.462 252 S N -0.045 115.690 115.700 0.059 0.000 2.402 252 S HA -0.239 4.231 4.470 -0.000 0.000 0.233 252 S C 1.291 175.978 174.600 0.145 0.000 1.030 252 S CA 1.654 59.905 58.200 0.086 0.000 1.003 252 S CB -0.684 62.550 63.200 0.057 0.000 0.813 252 S HN 0.601 nan 8.310 nan 0.000 0.477 253 D N 1.676 122.116 120.400 0.067 0.000 2.310 253 D HA 0.053 4.692 4.640 -0.000 0.000 0.212 253 D C 1.315 177.526 176.300 -0.148 0.000 0.965 253 D CA 0.698 54.704 54.000 0.010 0.000 0.879 253 D CB -0.194 40.588 40.800 -0.029 0.000 0.921 253 D HN 0.496 nan 8.370 nan 0.000 0.510 254 L N 1.558 122.705 121.223 -0.128 0.000 2.653 254 L HA 0.080 4.419 4.340 -0.000 0.000 0.232 254 L C 2.129 178.854 176.870 -0.241 0.000 1.169 254 L CA -0.188 54.494 54.840 -0.263 0.000 0.951 254 L CB -0.519 41.374 42.059 -0.276 0.000 1.181 254 L HN 0.138 nan 8.230 nan 0.000 0.460 255 H N 0.950 119.978 119.070 -0.071 0.000 2.352 255 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 255 H C 1.058 176.359 175.328 -0.045 0.000 1.097 255 H CA 1.681 57.704 56.048 -0.041 0.000 1.311 255 H CB -0.303 29.441 29.762 -0.030 0.000 1.377 255 H HN 0.498 nan 8.280 nan 0.000 0.504 256 N N 1.435 119.849 118.700 -0.477 0.000 2.235 256 N HA 0.212 4.952 4.740 -0.000 0.000 0.209 256 N C 0.212 175.598 175.510 -0.206 0.000 1.122 256 N CA 0.208 53.129 53.050 -0.214 0.000 0.845 256 N CB 0.072 38.447 38.487 -0.187 0.000 1.004 256 N HN 0.443 nan 8.380 nan 0.000 0.499 257 A N 0.995 123.663 122.820 -0.253 0.000 2.425 257 A HA 0.224 4.544 4.320 -0.000 0.000 0.242 257 A C 0.279 177.816 177.584 -0.079 0.000 1.077 257 A CA -0.353 51.547 52.037 -0.228 0.000 0.781 257 A CB 0.355 19.088 19.000 -0.445 0.000 1.020 257 A HN 0.310 nan 8.150 nan 0.000 0.494 258 K N 1.221 121.594 120.400 -0.044 0.000 2.326 258 K HA 0.301 4.620 4.320 -0.000 0.000 0.275 258 K C 1.338 177.988 176.600 0.083 0.000 1.018 258 K CA 0.327 56.619 56.287 0.009 0.000 0.962 258 K CB 0.806 33.302 32.500 -0.007 0.000 0.953 258 K HN 0.736 nan 8.250 nan 0.000 0.475 259 A N 3.373 126.224 122.820 0.052 0.000 1.958 259 A HA -0.282 4.038 4.320 -0.000 0.000 0.221 259 A C 1.679 179.238 177.584 -0.041 0.000 1.178 259 A CA 2.382 54.432 52.037 0.022 0.000 0.642 259 A CB -0.841 18.145 19.000 -0.022 0.000 0.816 259 A HN 0.984 nan 8.150 nan 0.000 0.453 260 N N -1.499 117.174 118.700 -0.045 0.000 2.412 260 N HA 0.106 4.846 4.740 -0.000 0.000 0.184 260 N C 0.760 176.215 175.510 -0.091 0.000 1.101 260 N CA 0.419 53.408 53.050 -0.102 0.000 0.881 260 N CB -0.362 38.064 38.487 -0.102 0.000 0.969 260 N HN 0.618 nan 8.380 nan 0.000 0.459 261 M N 1.090 120.702 119.600 0.021 0.000 2.249 261 M HA 0.112 4.592 4.480 -0.000 0.000 0.340 261 M C -0.974 175.355 176.300 0.049 0.000 1.166 261 M CA 0.217 55.545 55.300 0.048 0.000 1.115 261 M CB 0.610 33.255 32.600 0.075 0.000 1.606 261 M HN -0.087 nan 8.290 nan 0.000 0.448 262 K N 4.267 124.659 120.400 -0.013 0.000 2.378 262 K HA 0.502 4.822 4.320 -0.000 0.000 0.252 262 K C -1.541 175.122 176.600 0.104 0.000 0.931 262 K CA -0.672 55.606 56.287 -0.014 0.000 0.794 262 K CB 2.230 34.612 32.500 -0.196 0.000 1.181 262 K HN 0.617 nan 8.250 nan 0.000 0.425 263 V N 4.704 124.722 119.914 0.174 0.000 2.383 263 V HA 0.394 4.514 4.120 -0.000 0.000 0.275 263 V C 0.209 176.471 176.094 0.280 0.000 1.036 263 V CA -0.654 61.775 62.300 0.215 0.000 0.889 263 V CB 0.808 32.791 31.823 0.267 0.000 0.985 263 V HN 0.495 nan 8.190 nan 0.000 0.459 264 L N 4.600 125.951 121.223 0.214 0.000 2.313 264 L HA 0.753 5.093 4.340 -0.000 0.000 0.268 264 L C -0.568 176.269 176.870 -0.054 0.000 1.010 264 L CA -0.786 54.152 54.840 0.163 0.000 0.814 264 L CB 1.952 44.131 42.059 0.200 0.000 1.304 264 L HN 0.598 nan 8.230 nan 0.000 0.441 265 H N 0.759 119.698 119.070 -0.218 0.000 3.151 265 H HA 0.185 4.741 4.556 -0.000 0.000 0.333 265 H C -2.575 172.625 175.328 -0.214 0.000 1.093 265 H CA -1.226 54.612 56.048 -0.350 0.000 1.342 265 H CB 2.816 32.396 29.762 -0.303 0.000 1.983 265 H HN 0.173 nan 8.280 nan 0.000 0.503 266 P HA 0.018 nan 4.420 nan 0.000 0.222 266 P C 0.256 177.686 177.300 0.216 0.000 1.147 266 P CA 1.087 64.277 63.100 0.151 0.000 0.790 266 P CB 0.694 32.472 31.700 0.130 0.000 0.780 267 L N -6.752 114.688 121.223 0.363 0.000 8.729 267 L HA -0.088 4.252 4.340 -0.000 0.000 0.054 267 L C -2.131 174.688 176.870 -0.086 0.000 1.176 267 L CA -0.881 53.957 54.840 -0.003 0.000 1.014 267 L CB -1.863 40.227 42.059 0.052 0.000 3.189 267 L HN -0.205 nan 8.230 nan 0.000 1.335 268 P HA -0.195 nan 4.420 nan 0.000 0.014 268 P C -0.119 177.108 177.300 -0.122 0.000 0.563 268 P CA 1.659 64.748 63.100 -0.019 0.000 1.035 268 P CB -0.494 31.246 31.700 0.067 0.000 1.908 269 R N -1.941 118.309 120.500 -0.417 0.000 2.310 269 R HA 0.095 4.435 4.340 -0.000 0.000 0.202 269 R C 1.445 177.617 176.300 -0.215 0.000 0.933 269 R CA 0.502 56.222 56.100 -0.633 0.000 1.054 269 R CB -1.271 28.368 30.300 -1.101 0.000 0.985 269 R HN 0.120 nan 8.270 nan 0.000 0.489 270 V N 1.041 120.891 119.914 -0.107 0.000 2.265 270 V HA -0.357 3.762 4.120 -0.000 0.000 0.259 270 V C 0.836 176.935 176.094 0.008 0.000 1.084 270 V CA 2.488 64.769 62.300 -0.032 0.000 1.076 270 V CB -0.606 31.214 31.823 -0.004 0.000 0.680 270 V HN 0.388 nan 8.190 nan 0.000 0.452 271 D N -1.533 118.900 120.400 0.054 0.000 2.340 271 D HA 0.163 4.803 4.640 -0.000 0.000 0.217 271 D C 1.630 178.008 176.300 0.131 0.000 1.081 271 D CA 0.219 54.290 54.000 0.119 0.000 0.842 271 D CB 0.342 41.262 40.800 0.200 0.000 0.934 271 D HN 0.562 nan 8.370 nan 0.000 0.511 272 E N -0.491 119.765 120.200 0.093 0.000 2.399 272 E HA 0.306 4.656 4.350 -0.000 0.000 0.206 272 E C 0.188 176.818 176.600 0.050 0.000 0.812 272 E CA 0.159 56.622 56.400 0.105 0.000 1.138 272 E CB 1.314 31.123 29.700 0.182 0.000 1.140 272 E HN 0.125 nan 8.360 nan 0.000 0.536 273 I N 1.651 122.204 120.570 -0.028 0.000 2.354 273 I HA 0.442 4.612 4.170 -0.000 0.000 0.286 273 I C -0.332 175.757 176.117 -0.047 0.000 1.007 273 I CA -1.184 60.076 61.300 -0.066 0.000 1.167 273 I CB 1.528 39.384 38.000 -0.240 0.000 1.320 273 I HN -0.005 nan 8.210 nan 0.000 0.458 274 A N 3.886 126.712 122.820 0.010 0.000 2.483 274 A HA 0.208 4.528 4.320 -0.000 0.000 0.238 274 A C 1.499 179.113 177.584 0.049 0.000 1.070 274 A CA 0.168 52.222 52.037 0.030 0.000 0.770 274 A CB 0.158 19.182 19.000 0.041 0.000 1.008 274 A HN 0.884 nan 8.150 nan 0.000 0.497 275 T N -0.814 113.775 114.554 0.059 0.000 2.977 275 T HA -0.155 4.195 4.350 -0.000 0.000 0.271 275 T C 0.809 175.572 174.700 0.105 0.000 1.105 275 T CA 1.418 63.574 62.100 0.093 0.000 1.116 275 T CB -0.473 68.446 68.868 0.084 0.000 0.878 275 T HN 0.785 nan 8.240 nan 0.000 0.509 276 D N 0.971 121.422 120.400 0.084 0.000 2.363 276 D HA 0.015 4.654 4.640 -0.000 0.000 0.226 276 D C 1.542 177.903 176.300 0.102 0.000 1.020 276 D CA -0.049 54.001 54.000 0.083 0.000 0.892 276 D CB -0.419 40.419 40.800 0.064 0.000 0.900 276 D HN 0.423 nan 8.370 nan 0.000 0.531 277 V N 0.522 120.513 119.914 0.128 0.000 2.825 277 V HA -0.105 4.015 4.120 -0.000 0.000 0.246 277 V C 1.562 177.773 176.094 0.196 0.000 1.068 277 V CA 0.968 63.365 62.300 0.162 0.000 1.088 277 V CB -0.164 31.768 31.823 0.182 0.000 0.733 277 V HN 0.029 nan 8.190 nan 0.000 0.468 278 D N 0.720 121.255 120.400 0.226 0.000 2.172 278 D HA -0.192 4.447 4.640 -0.000 0.000 0.196 278 D C 2.058 178.436 176.300 0.130 0.000 0.999 278 D CA 1.157 55.288 54.000 0.218 0.000 0.856 278 D CB -0.162 40.803 40.800 0.276 0.000 0.934 278 D HN 0.293 nan 8.370 nan 0.000 0.453 279 K N 0.449 120.919 120.400 0.117 0.000 2.228 279 K HA 0.005 4.324 4.320 -0.000 0.000 0.202 279 K C 1.153 177.803 176.600 0.083 0.000 1.051 279 K CA 0.256 56.596 56.287 0.088 0.000 0.960 279 K CB -0.816 31.730 32.500 0.076 0.000 0.743 279 K HN 0.408 nan 8.250 nan 0.000 0.458 280 T N 0.561 115.179 114.554 0.108 0.000 2.855 280 T HA 0.066 4.416 4.350 -0.000 0.000 0.314 280 T C -1.476 173.267 174.700 0.072 0.000 1.077 280 T CA -1.118 61.055 62.100 0.122 0.000 1.095 280 T CB 0.997 70.004 68.868 0.232 0.000 0.987 280 T HN -0.050 nan 8.240 nan 0.000 0.546 281 P HA 0.007 nan 4.420 nan 0.000 0.233 281 P C 0.670 177.871 177.300 -0.164 0.000 1.167 281 P CA 0.926 63.958 63.100 -0.113 0.000 0.770 281 P CB -0.127 31.433 31.700 -0.233 0.000 0.837 282 H N 0.585 119.683 119.070 0.047 0.000 2.470 282 H HA 0.250 4.805 4.556 -0.000 0.000 0.289 282 H C 1.143 176.517 175.328 0.076 0.000 1.033 282 H CA 0.391 56.455 56.048 0.026 0.000 1.331 282 H CB -0.574 29.197 29.762 0.015 0.000 1.414 282 H HN 0.106 nan 8.280 nan 0.000 0.545 283 A N 0.670 123.578 122.820 0.147 0.000 2.522 283 A HA -0.051 4.268 4.320 -0.000 0.000 0.256 283 A C 0.043 177.575 177.584 -0.088 0.000 1.086 283 A CA 0.216 52.174 52.037 -0.131 0.000 0.763 283 A CB -0.289 18.566 19.000 -0.241 0.000 1.024 283 A HN 0.790 nan 8.150 nan 0.000 0.502 284 W N 3.762 124.717 121.300 -0.575 0.000 1.419 284 W HA 0.112 4.772 4.660 -0.000 0.000 0.230 284 W C -0.143 176.201 176.519 -0.292 0.000 0.820 284 W CA -0.111 57.031 57.345 -0.338 0.000 1.448 284 W CB 0.283 29.668 29.460 -0.125 0.000 0.919 284 W HN 1.069 nan 8.180 nan 0.000 0.431 285 Y N -2.022 118.223 120.300 -0.092 0.000 2.337 285 Y HA 0.051 4.601 4.550 -0.000 0.000 0.293 285 Y C 1.906 177.675 175.900 -0.217 0.000 1.123 285 Y CA 1.035 59.021 58.100 -0.190 0.000 1.201 285 Y CB -1.423 36.834 38.460 -0.337 0.000 1.011 285 Y HN -0.176 nan 8.280 nan 0.000 0.545 286 F N 0.595 120.495 119.950 -0.083 0.000 2.259 286 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 286 F C 2.169 177.851 175.800 -0.197 0.000 1.088 286 F CA 0.634 58.583 58.000 -0.084 0.000 1.358 286 F CB -0.158 38.782 39.000 -0.101 0.000 1.040 286 F HN 0.039 nan 8.300 nan 0.000 0.505 287 Q N 0.250 119.877 119.800 -0.289 0.000 2.119 287 Q HA -0.215 4.125 4.340 -0.000 0.000 0.201 287 Q C 2.157 178.080 176.000 -0.128 0.000 0.972 287 Q CA 1.254 56.794 55.803 -0.439 0.000 0.847 287 Q CB -0.400 27.524 28.738 -1.356 0.000 0.903 287 Q HN 0.421 nan 8.270 nan 0.000 0.433 288 Q N -0.006 119.771 119.800 -0.039 0.000 2.061 288 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 288 Q C 1.907 177.990 176.000 0.137 0.000 0.984 288 Q CA 1.702 57.595 55.803 0.150 0.000 0.846 288 Q CB -0.224 28.631 28.738 0.195 0.000 0.902 288 Q HN 0.421 nan 8.270 nan 0.000 0.421 289 A N 0.409 123.299 122.820 0.117 0.000 1.902 289 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 289 A C 2.282 179.900 177.584 0.057 0.000 1.181 289 A CA 1.607 53.708 52.037 0.106 0.000 0.623 289 A CB -1.277 17.814 19.000 0.151 0.000 0.818 289 A HN 0.622 nan 8.150 nan 0.000 0.443 290 G N -0.380 108.449 108.800 0.049 0.000 2.470 290 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 290 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 290 G C 1.250 176.162 174.900 0.021 0.000 1.121 290 G CA 0.971 46.075 45.100 0.007 0.000 0.766 290 G HN 0.513 nan 8.290 nan 0.000 0.553 291 N N 0.864 119.662 118.700 0.164 0.000 2.515 291 N HA -0.015 4.724 4.740 -0.000 0.000 0.185 291 N C 2.254 177.828 175.510 0.107 0.000 1.109 291 N CA 0.788 54.042 53.050 0.339 0.000 0.903 291 N CB -0.188 38.633 38.487 0.557 0.000 0.969 291 N HN 0.296 nan 8.380 nan 0.000 0.450 292 G N 1.243 110.036 108.800 -0.012 0.000 2.422 292 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.218 292 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.218 292 G C 1.461 176.221 174.900 -0.233 0.000 1.146 292 G CA 0.245 45.282 45.100 -0.106 0.000 0.769 292 G HN 0.178 nan 8.290 nan 0.000 0.547 293 I N 0.661 121.029 120.570 -0.337 0.000 2.163 293 I HA -0.093 4.077 4.170 -0.000 0.000 0.243 293 I C 2.532 178.379 176.117 -0.450 0.000 1.085 293 I CA 0.895 61.923 61.300 -0.453 0.000 1.347 293 I CB -1.353 36.257 38.000 -0.650 0.000 1.044 293 I HN 0.082 nan 8.210 nan 0.000 0.408 294 F N 1.327 121.195 119.950 -0.136 0.000 2.113 294 F HA -0.071 4.456 4.527 -0.000 0.000 0.297 294 F C 2.691 178.285 175.800 -0.342 0.000 1.103 294 F CA 1.151 59.009 58.000 -0.236 0.000 1.248 294 F CB -1.491 37.333 39.000 -0.294 0.000 0.999 294 F HN 0.017 nan 8.300 nan 0.000 0.475 295 A N 0.199 122.875 122.820 -0.239 0.000 1.933 295 A HA -0.157 4.162 4.320 -0.000 0.000 0.218 295 A C 2.313 179.801 177.584 -0.161 0.000 1.175 295 A CA 1.453 53.349 52.037 -0.236 0.000 0.628 295 A CB -0.584 18.321 19.000 -0.159 0.000 0.814 295 A HN 0.334 nan 8.150 nan 0.000 0.444 296 R N -1.048 119.325 120.500 -0.210 0.000 2.161 296 R HA 0.005 4.345 4.340 -0.000 0.000 0.213 296 R C 2.301 178.535 176.300 -0.111 0.000 1.055 296 R CA 0.897 56.853 56.100 -0.240 0.000 0.996 296 R CB -0.208 29.752 30.300 -0.568 0.000 0.901 296 R HN 0.649 nan 8.270 nan 0.000 0.456 297 Q N 0.467 120.209 119.800 -0.096 0.000 2.079 297 Q HA -0.088 4.251 4.340 -0.000 0.000 0.200 297 Q C 2.200 178.201 176.000 0.001 0.000 0.974 297 Q CA 1.522 57.310 55.803 -0.026 0.000 0.840 297 Q CB -0.064 28.673 28.738 -0.002 0.000 0.898 297 Q HN 0.325 nan 8.270 nan 0.000 0.430 298 A N 0.886 123.694 122.820 -0.020 0.000 1.883 298 A HA -0.204 4.115 4.320 -0.000 0.000 0.217 298 A C 2.036 179.631 177.584 0.018 0.000 1.186 298 A CA 1.183 53.215 52.037 -0.008 0.000 0.624 298 A CB -0.781 18.189 19.000 -0.051 0.000 0.822 298 A HN 0.334 nan 8.150 nan 0.000 0.444 299 L N -0.791 120.443 121.223 0.018 0.000 2.017 299 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 299 L C 2.649 179.560 176.870 0.068 0.000 1.073 299 L CA 1.292 56.163 54.840 0.052 0.000 0.745 299 L CB -0.491 41.614 42.059 0.076 0.000 0.894 299 L HN 0.412 nan 8.230 nan 0.000 0.432 300 L N -0.641 120.627 121.223 0.075 0.000 2.042 300 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 300 L C 2.851 179.760 176.870 0.066 0.000 1.076 300 L CA 1.257 56.144 54.840 0.078 0.000 0.749 300 L CB -0.763 41.346 42.059 0.083 0.000 0.893 300 L HN 0.266 nan 8.230 nan 0.000 0.432 301 A N 0.216 123.072 122.820 0.060 0.000 1.877 301 A HA -0.173 4.146 4.320 -0.000 0.000 0.216 301 A C 2.250 179.886 177.584 0.088 0.000 1.186 301 A CA 1.509 53.585 52.037 0.065 0.000 0.620 301 A CB -0.724 18.307 19.000 0.051 0.000 0.822 301 A HN 0.353 nan 8.150 nan 0.000 0.443 302 L N -0.912 120.359 121.223 0.082 0.000 2.017 302 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 302 L C 2.548 179.501 176.870 0.139 0.000 1.073 302 L CA 1.412 56.314 54.840 0.104 0.000 0.745 302 L CB -0.620 41.487 42.059 0.079 0.000 0.894 302 L HN 0.341 nan 8.230 nan 0.000 0.432 303 V N -0.076 119.883 119.914 0.075 0.000 2.667 303 V HA -0.133 3.987 4.120 -0.000 0.000 0.252 303 V C 1.883 177.928 176.094 -0.082 0.000 1.065 303 V CA 1.407 63.699 62.300 -0.013 0.000 1.083 303 V CB 0.123 31.925 31.823 -0.035 0.000 0.692 303 V HN 0.350 nan 8.190 nan 0.000 0.468 304 L N 0.152 121.402 121.223 0.045 0.000 2.640 304 L HA 0.350 4.690 4.340 -0.000 0.000 0.230 304 L C 0.722 177.757 176.870 0.275 0.000 1.123 304 L CA 0.145 55.028 54.840 0.073 0.000 0.900 304 L CB 0.152 42.243 42.059 0.053 0.000 1.146 304 L HN 0.317 nan 8.230 nan 0.000 0.484 305 N N 0.415 119.316 118.700 0.334 0.000 2.540 305 N HA 0.193 4.933 4.740 -0.000 0.000 0.275 305 N C 0.644 176.227 175.510 0.122 0.000 1.053 305 N CA -0.296 52.892 53.050 0.231 0.000 0.876 305 N CB 1.327 39.879 38.487 0.108 0.000 1.284 305 N HN 0.016 nan 8.380 nan 0.000 0.518 306 R N 0.988 121.320 120.500 -0.279 0.000 2.133 306 R HA -0.140 4.200 4.340 -0.000 0.000 0.245 306 R C -0.274 175.874 176.300 -0.254 0.000 1.137 306 R CA 1.493 57.176 56.100 -0.695 0.000 0.947 306 R CB -0.087 29.765 30.300 -0.746 0.000 0.865 306 R HN 0.604 nan 8.270 nan 0.000 0.437 307 D N 0.658 120.973 120.400 -0.142 0.000 2.210 307 D HA 0.106 4.745 4.640 -0.000 0.000 0.249 307 D C -0.074 176.212 176.300 -0.024 0.000 1.062 307 D CA -0.519 53.437 54.000 -0.073 0.000 0.891 307 D CB 1.117 41.880 40.800 -0.062 0.000 1.186 307 D HN -0.117 nan 8.370 nan 0.000 0.432 308 L N 2.220 123.436 121.223 -0.011 0.000 2.489 308 L HA 0.023 4.362 4.340 -0.000 0.000 0.285 308 L C -0.441 176.435 176.870 0.010 0.000 1.259 308 L CA 0.094 54.939 54.840 0.009 0.000 0.828 308 L CB 0.557 42.623 42.059 0.011 0.000 1.094 308 L HN 0.244 nan 8.230 nan 0.000 0.524 309 V N 2.250 122.175 119.914 0.018 0.000 2.459 309 V HA 0.665 4.785 4.120 -0.000 0.000 0.295 309 V C 0.083 176.188 176.094 0.017 0.000 1.029 309 V CA -1.053 61.258 62.300 0.018 0.000 0.874 309 V CB 0.877 32.715 31.823 0.024 0.000 0.985 309 V HN 1.056 nan 8.190 nan 0.000 0.438 310 L N 0.000 121.231 121.223 0.014 0.000 2.949 310 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 310 L CA 0.000 54.848 54.840 0.013 0.000 0.813 310 L CB 0.000 42.068 42.059 0.015 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502