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 2ipo_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.555 177.584 -0.048 0.000 1.274 1 A CA 0.000 51.940 52.037 -0.162 0.000 0.836 1 A CB 0.000 18.950 19.000 -0.083 0.000 0.831 2 N N 2.948 121.625 118.700 -0.039 0.000 2.381 2 N HA 0.347 5.085 4.740 -0.004 0.000 0.241 2 N C -1.664 173.892 175.510 0.077 0.000 1.279 2 N CA -0.503 52.564 53.050 0.029 0.000 0.896 2 N CB 0.327 38.840 38.487 0.044 0.000 1.118 2 N HN 0.193 nan 8.380 nan 0.000 0.438 3 P HA -0.179 nan 4.420 nan 0.000 0.217 3 P C 0.680 178.027 177.300 0.077 0.000 1.151 3 P CA 1.384 64.521 63.100 0.063 0.000 0.849 3 P CB 0.115 31.845 31.700 0.050 0.000 0.787 4 L N -4.160 117.121 121.223 0.096 0.000 2.607 4 L HA 0.109 4.447 4.340 -0.004 0.000 0.228 4 L C 0.792 177.732 176.870 0.116 0.000 1.123 4 L CA -0.623 54.271 54.840 0.091 0.000 0.890 4 L CB -0.563 41.549 42.059 0.088 0.000 1.103 4 L HN -0.044 nan 8.230 nan 0.000 0.468 5 Y N 2.818 123.124 120.300 0.009 0.000 2.805 5 Y HA -0.165 4.383 4.550 -0.004 0.000 0.331 5 Y C 1.089 176.979 175.900 -0.015 0.000 1.241 5 Y CA 0.045 58.147 58.100 0.004 0.000 1.546 5 Y CB 0.168 38.631 38.460 0.005 0.000 1.248 5 Y HN 0.203 nan 8.280 nan 0.000 0.559 6 Q N 1.742 121.229 119.800 -0.522 0.000 2.468 6 Q HA -0.269 4.069 4.340 -0.004 0.000 0.256 6 Q C -0.607 175.222 176.000 -0.285 0.000 0.984 6 Q CA 1.073 56.595 55.803 -0.468 0.000 1.110 6 Q CB -1.061 27.319 28.738 -0.596 0.000 1.527 6 Q HN 0.598 nan 8.270 nan 0.000 0.535 7 K N 0.999 121.294 120.400 -0.174 0.000 2.118 7 K HA 0.338 4.656 4.320 -0.004 0.000 0.267 7 K C 0.226 176.763 176.600 -0.104 0.000 0.991 7 K CA -0.602 55.590 56.287 -0.159 0.000 0.916 7 K CB 0.645 33.117 32.500 -0.048 0.000 1.041 7 K HN 0.090 nan 8.250 nan 0.000 0.455 8 H N 1.864 120.920 119.070 -0.024 0.000 2.707 8 H HA 0.129 4.682 4.556 -0.004 0.000 0.359 8 H C 0.188 175.519 175.328 0.004 0.000 1.113 8 H CA 0.013 56.051 56.048 -0.017 0.000 1.422 8 H CB 0.564 30.311 29.762 -0.024 0.000 1.443 8 H HN 0.239 nan 8.280 nan 0.000 0.591 9 I N 5.142 125.803 120.570 0.151 0.000 2.697 9 I HA 0.006 4.174 4.170 -0.004 0.000 0.279 9 I C 0.769 176.938 176.117 0.086 0.000 1.171 9 I CA -0.133 61.233 61.300 0.111 0.000 1.135 9 I CB 0.144 38.218 38.000 0.123 0.000 1.445 9 I HN 0.447 nan 8.210 nan 0.000 0.541 10 I N 0.885 121.495 120.570 0.066 0.000 2.810 10 I HA 0.135 4.303 4.170 -0.004 0.000 0.262 10 I C 1.022 177.161 176.117 0.037 0.000 1.131 10 I CA 0.748 62.065 61.300 0.029 0.000 1.453 10 I CB -0.038 37.959 38.000 -0.005 0.000 1.161 10 I HN 0.387 nan 8.210 nan 0.000 0.444 11 S N 0.373 116.098 115.700 0.042 0.000 2.546 11 S HA 0.443 4.911 4.470 -0.004 0.000 0.272 11 S C 0.639 175.268 174.600 0.048 0.000 1.140 11 S CA -0.583 57.642 58.200 0.041 0.000 0.920 11 S CB 1.387 64.591 63.200 0.007 0.000 1.083 11 S HN 0.021 nan 8.310 nan 0.000 0.476 12 I N 3.967 124.574 120.570 0.062 0.000 2.700 12 I HA -0.110 4.058 4.170 -0.004 0.000 0.261 12 I C 2.127 178.263 176.117 0.032 0.000 1.219 12 I CA 1.160 62.496 61.300 0.059 0.000 1.463 12 I CB -1.397 36.648 38.000 0.074 0.000 1.092 12 I HN 0.765 nan 8.210 nan 0.000 0.452 13 N N 0.736 119.446 118.700 0.017 0.000 2.289 13 N HA -0.170 4.568 4.740 -0.004 0.000 0.184 13 N C 0.813 176.319 175.510 -0.006 0.000 1.016 13 N CA 0.856 53.904 53.050 -0.004 0.000 0.872 13 N CB 0.233 38.702 38.487 -0.029 0.000 0.973 13 N HN 0.329 nan 8.380 nan 0.000 0.433 14 D N 0.048 120.451 120.400 0.005 0.000 2.339 14 D HA 0.087 4.725 4.640 -0.004 0.000 0.217 14 D C 0.146 176.454 176.300 0.013 0.000 1.050 14 D CA 0.291 54.295 54.000 0.007 0.000 0.856 14 D CB 0.641 41.450 40.800 0.014 0.000 0.922 14 D HN 0.273 nan 8.370 nan 0.000 0.518 15 L N 0.963 122.197 121.223 0.018 0.000 2.334 15 L HA 0.293 4.630 4.340 -0.004 0.000 0.275 15 L C 0.740 177.608 176.870 -0.003 0.000 1.036 15 L CA -0.621 54.231 54.840 0.021 0.000 0.807 15 L CB 1.742 43.827 42.059 0.043 0.000 1.231 15 L HN -0.133 nan 8.230 nan 0.000 0.438 16 S N 1.385 117.079 115.700 -0.010 0.000 2.690 16 S HA 0.377 4.845 4.470 -0.004 0.000 0.291 16 S C 0.818 175.375 174.600 -0.071 0.000 1.138 16 S CA -0.806 57.368 58.200 -0.044 0.000 1.013 16 S CB 1.917 65.098 63.200 -0.032 0.000 1.053 16 S HN 0.694 nan 8.310 nan 0.000 0.539 17 R N 0.397 120.803 120.500 -0.156 0.000 2.117 17 R HA -0.164 4.174 4.340 -0.004 0.000 0.243 17 R C 0.993 177.248 176.300 -0.076 0.000 1.143 17 R CA 2.211 58.153 56.100 -0.265 0.000 0.968 17 R CB -0.562 29.500 30.300 -0.396 0.000 0.863 17 R HN 0.755 nan 8.270 nan 0.000 0.444 18 D N 0.442 120.823 120.400 -0.032 0.000 2.097 18 D HA -0.160 4.478 4.640 -0.004 0.000 0.195 18 D C 1.417 177.746 176.300 0.049 0.000 0.989 18 D CA 1.293 55.305 54.000 0.020 0.000 0.827 18 D CB -0.354 40.454 40.800 0.014 0.000 0.966 18 D HN 0.292 nan 8.370 nan 0.000 0.456 19 D N 0.873 121.297 120.400 0.041 0.000 2.104 19 D HA -0.119 4.519 4.640 -0.004 0.000 0.194 19 D C 2.477 178.832 176.300 0.092 0.000 0.994 19 D CA 0.440 54.478 54.000 0.062 0.000 0.830 19 D CB -0.465 40.367 40.800 0.053 0.000 0.959 19 D HN 0.241 nan 8.370 nan 0.000 0.452 20 L N 0.763 122.048 121.223 0.104 0.000 2.013 20 L HA -0.213 4.124 4.340 -0.004 0.000 0.212 20 L C 2.116 179.102 176.870 0.193 0.000 1.073 20 L CA 1.329 56.269 54.840 0.166 0.000 0.753 20 L CB -0.649 41.545 42.059 0.224 0.000 0.890 20 L HN 0.072 nan 8.230 nan 0.000 0.432 21 N N -0.170 118.648 118.700 0.196 0.000 2.223 21 N HA -0.208 4.530 4.740 -0.004 0.000 0.185 21 N C 1.809 177.402 175.510 0.139 0.000 1.016 21 N CA 0.703 53.864 53.050 0.185 0.000 0.863 21 N CB -0.077 38.514 38.487 0.173 0.000 0.983 21 N HN 0.150 nan 8.380 nan 0.000 0.429 22 L N 1.132 122.424 121.223 0.115 0.000 2.046 22 L HA -0.088 4.250 4.340 -0.004 0.000 0.208 22 L C 1.963 178.896 176.870 0.105 0.000 1.077 22 L CA 1.356 56.254 54.840 0.097 0.000 0.747 22 L CB -0.517 41.591 42.059 0.082 0.000 0.896 22 L HN -0.061 nan 8.230 nan 0.000 0.432 23 V N -0.259 119.725 119.914 0.117 0.000 2.295 23 V HA -0.298 3.820 4.120 -0.004 0.000 0.246 23 V C 2.577 178.750 176.094 0.131 0.000 1.049 23 V CA 2.023 64.392 62.300 0.114 0.000 1.024 23 V CB -0.541 31.353 31.823 0.117 0.000 0.648 23 V HN 0.439 nan 8.190 nan 0.000 0.447 24 L N 0.011 121.342 121.223 0.180 0.000 2.083 24 L HA -0.141 4.196 4.340 -0.004 0.000 0.209 24 L C 2.746 179.755 176.870 0.232 0.000 1.083 24 L CA 1.539 56.538 54.840 0.266 0.000 0.752 24 L CB -0.932 41.298 42.059 0.284 0.000 0.899 24 L HN 0.372 nan 8.230 nan 0.000 0.433 25 A N -0.094 122.821 122.820 0.158 0.000 1.877 25 A HA -0.187 4.131 4.320 -0.004 0.000 0.216 25 A C 2.380 180.027 177.584 0.106 0.000 1.186 25 A CA 2.320 54.430 52.037 0.122 0.000 0.620 25 A CB -0.899 18.156 19.000 0.093 0.000 0.822 25 A HN 0.365 nan 8.150 nan 0.000 0.443 26 T N 0.325 114.935 114.554 0.094 0.000 2.746 26 T HA -0.019 4.329 4.350 -0.004 0.000 0.267 26 T C 2.221 176.959 174.700 0.063 0.000 1.039 26 T CA 1.533 63.677 62.100 0.072 0.000 1.142 26 T CB -0.471 68.439 68.868 0.070 0.000 0.866 26 T HN 0.604 nan 8.240 nan 0.000 0.444 27 A N 1.603 124.462 122.820 0.065 0.000 1.883 27 A HA 0.046 4.364 4.320 -0.004 0.000 0.217 27 A C 2.658 180.255 177.584 0.021 0.000 1.186 27 A CA 2.026 54.059 52.037 -0.008 0.000 0.624 27 A CB -1.193 17.713 19.000 -0.156 0.000 0.822 27 A HN 0.520 nan 8.150 nan 0.000 0.444 28 A N -0.481 122.437 122.820 0.163 0.000 1.933 28 A HA -0.153 4.165 4.320 -0.004 0.000 0.218 28 A C 2.127 179.731 177.584 0.034 0.000 1.175 28 A CA 1.754 53.878 52.037 0.145 0.000 0.628 28 A CB -0.400 18.700 19.000 0.167 0.000 0.814 28 A HN 0.547 nan 8.150 nan 0.000 0.444 29 K N -0.429 119.996 120.400 0.041 0.000 2.026 29 K HA -0.025 4.293 4.320 -0.004 0.000 0.208 29 K C 1.876 178.482 176.600 0.010 0.000 1.048 29 K CA 1.333 57.635 56.287 0.024 0.000 0.929 29 K CB -0.395 32.126 32.500 0.034 0.000 0.713 29 K HN 0.468 nan 8.250 nan 0.000 0.439 30 L N 1.145 122.378 121.223 0.016 0.000 2.093 30 L HA -0.158 4.179 4.340 -0.004 0.000 0.208 30 L C 2.631 179.503 176.870 0.005 0.000 1.085 30 L CA 1.112 55.968 54.840 0.027 0.000 0.755 30 L CB -0.316 41.777 42.059 0.056 0.000 0.904 30 L HN 0.193 nan 8.230 nan 0.000 0.435 31 K N 0.382 120.725 120.400 -0.094 0.000 2.097 31 K HA -0.166 4.152 4.320 -0.004 0.000 0.205 31 K C 2.074 178.585 176.600 -0.149 0.000 1.050 31 K CA 1.298 57.415 56.287 -0.285 0.000 0.938 31 K CB 0.017 32.047 32.500 -0.784 0.000 0.718 31 K HN 0.268 nan 8.250 nan 0.000 0.442 32 A N 0.824 123.591 122.820 -0.088 0.000 1.874 32 A HA -0.025 4.293 4.320 -0.004 0.000 0.214 32 A C 0.257 177.833 177.584 -0.014 0.000 1.189 32 A CA 1.118 53.128 52.037 -0.044 0.000 0.615 32 A CB -0.112 18.872 19.000 -0.027 0.000 0.830 32 A HN 0.420 nan 8.150 nan 0.000 0.443 33 N N 0.537 119.235 118.700 -0.002 0.000 2.746 33 N HA 0.311 5.049 4.740 -0.004 0.000 0.250 33 N C -3.067 172.456 175.510 0.023 0.000 1.146 33 N CA -1.226 51.831 53.050 0.012 0.000 0.828 33 N CB 1.716 40.211 38.487 0.012 0.000 1.158 33 N HN 0.240 nan 8.380 nan 0.000 0.519 34 P HA -0.051 nan 4.420 nan 0.000 0.266 34 P C -0.875 176.447 177.300 0.038 0.000 1.195 34 P CA 0.158 63.286 63.100 0.046 0.000 0.768 34 P CB 0.918 32.652 31.700 0.057 0.000 0.838 35 Q N 3.161 122.985 119.800 0.040 0.000 2.788 35 Q HA 0.201 4.539 4.340 -0.004 0.000 0.261 35 Q C -1.843 174.177 176.000 0.032 0.000 1.029 35 Q CA -1.611 54.212 55.803 0.033 0.000 0.848 35 Q CB 1.130 29.887 28.738 0.033 0.000 1.185 35 Q HN 0.359 nan 8.270 nan 0.000 0.482 36 P HA -0.217 nan 4.420 nan 0.000 0.217 36 P C 0.548 177.857 177.300 0.015 0.000 1.148 36 P CA 1.417 64.533 63.100 0.027 0.000 0.834 36 P CB 0.395 32.109 31.700 0.023 0.000 0.783 37 E N -1.956 118.248 120.200 0.006 0.000 2.501 37 E HA 0.086 4.434 4.350 -0.004 0.000 0.201 37 E C 1.540 178.134 176.600 -0.010 0.000 1.016 37 E CA -0.284 56.107 56.400 -0.015 0.000 0.920 37 E CB -0.431 29.256 29.700 -0.021 0.000 1.023 37 E HN 0.151 nan 8.360 nan 0.000 0.474 38 L N 0.555 121.785 121.223 0.012 0.000 2.051 38 L HA -0.153 4.185 4.340 -0.004 0.000 0.214 38 L C 1.477 178.364 176.870 0.029 0.000 1.076 38 L CA 1.823 56.678 54.840 0.025 0.000 0.758 38 L CB -0.213 41.868 42.059 0.036 0.000 0.890 38 L HN 0.113 nan 8.230 nan 0.000 0.433 39 L N -0.473 120.762 121.223 0.020 0.000 2.984 39 L HA 0.173 4.511 4.340 -0.004 0.000 0.246 39 L C 0.573 177.436 176.870 -0.012 0.000 1.268 39 L CA -0.298 54.556 54.840 0.024 0.000 1.054 39 L CB -0.231 41.849 42.059 0.034 0.000 1.393 39 L HN 0.085 nan 8.230 nan 0.000 0.532 40 K N 0.258 120.613 120.400 -0.074 0.000 2.382 40 K HA 0.053 4.370 4.320 -0.004 0.000 0.275 40 K C 0.142 176.602 176.600 -0.233 0.000 1.009 40 K CA 0.326 56.476 56.287 -0.228 0.000 0.970 40 K CB 0.194 32.463 32.500 -0.386 0.000 0.934 40 K HN 0.292 nan 8.250 nan 0.000 0.479 41 H N -0.410 118.681 119.070 0.035 0.000 3.270 41 H HA -0.133 4.421 4.556 -0.003 0.000 0.215 41 H C -0.722 174.626 175.328 0.033 0.000 1.133 41 H CA 0.609 56.676 56.048 0.033 0.000 1.150 41 H CB -0.586 29.196 29.762 0.033 0.000 1.166 41 H HN 0.385 nan 8.280 nan 0.000 0.315 42 K N 1.254 121.711 120.400 0.096 0.000 2.156 42 K HA 0.668 4.986 4.320 -0.004 0.000 0.254 42 K C -0.171 176.457 176.600 0.046 0.000 0.950 42 K CA -0.746 55.584 56.287 0.071 0.000 0.849 42 K CB 2.762 35.293 32.500 0.051 0.000 1.100 42 K HN -0.039 nan 8.250 nan 0.000 0.434 43 V N 4.254 124.194 119.914 0.043 0.000 2.531 43 V HA 0.488 4.606 4.120 -0.004 0.000 0.301 43 V C -0.307 175.797 176.094 0.018 0.000 1.034 43 V CA -0.797 61.521 62.300 0.030 0.000 0.865 43 V CB 1.571 33.422 31.823 0.047 0.000 0.995 43 V HN 0.583 nan 8.190 nan 0.000 0.424 44 I N 3.645 124.209 120.570 -0.010 0.000 2.465 44 I HA 0.717 4.885 4.170 -0.004 0.000 0.291 44 I C 0.384 176.473 176.117 -0.046 0.000 1.014 44 I CA -0.753 60.530 61.300 -0.029 0.000 1.093 44 I CB 2.065 40.037 38.000 -0.047 0.000 1.267 44 I HN 0.649 nan 8.210 nan 0.000 0.431 45 A N 3.797 126.586 122.820 -0.052 0.000 2.363 45 A HA 0.489 4.806 4.320 -0.004 0.000 0.270 45 A C 0.099 177.601 177.584 -0.136 0.000 1.121 45 A CA -0.195 51.791 52.037 -0.086 0.000 0.800 45 A CB 0.733 19.692 19.000 -0.068 0.000 1.052 45 A HN 0.627 nan 8.150 nan 0.000 0.493 46 S N 1.683 117.291 115.700 -0.154 0.000 2.426 46 S HA 0.377 4.845 4.470 -0.004 0.000 0.236 46 S C -0.781 173.712 174.600 -0.179 0.000 1.368 46 S CA -0.557 57.604 58.200 -0.065 0.000 1.154 46 S CB -0.622 62.577 63.200 -0.002 0.000 1.037 46 S HN 0.726 nan 8.310 nan 0.000 0.481 47 C N 5.745 124.868 119.300 -0.295 0.000 2.146 47 C HA 0.516 4.974 4.460 -0.004 0.000 0.338 47 C C -0.439 174.415 174.990 -0.226 0.000 1.074 47 C CA -0.986 57.634 59.018 -0.665 0.000 1.527 47 C CB -2.042 25.377 27.740 -0.534 0.000 1.915 47 C HN 0.742 nan 8.230 nan 0.000 0.453 48 F N 2.250 122.055 119.950 -0.241 0.000 2.361 48 F HA 0.395 4.920 4.527 -0.004 0.000 0.364 48 F C 0.608 176.442 175.800 0.056 0.000 1.120 48 F CA -1.041 56.975 58.000 0.028 0.000 1.102 48 F CB 0.411 39.419 39.000 0.013 0.000 1.183 48 F HN 0.499 nan 8.300 nan 0.000 0.476 49 F N 0.786 120.834 119.950 0.165 0.000 2.732 49 F HA 0.192 4.716 4.527 -0.004 0.000 0.303 49 F C 0.762 176.542 175.800 -0.033 0.000 1.110 49 F CA -0.049 57.976 58.000 0.042 0.000 1.355 49 F CB -0.133 38.745 39.000 -0.203 0.000 1.081 49 F HN 0.386 nan 8.300 nan 0.000 0.565 50 E N -0.146 120.181 120.200 0.212 0.000 2.413 50 E HA 0.660 5.008 4.350 -0.004 0.000 0.277 50 E C -0.880 175.836 176.600 0.193 0.000 0.958 50 E CA -1.062 55.424 56.400 0.143 0.000 0.779 50 E CB 1.872 31.631 29.700 0.099 0.000 1.278 50 E HN -0.047 nan 8.360 nan 0.000 0.456 51 A N 1.451 124.349 122.820 0.130 0.000 2.507 51 A HA 0.455 4.773 4.320 -0.004 0.000 0.235 51 A C -0.130 177.549 177.584 0.158 0.000 1.070 51 A CA 0.805 52.912 52.037 0.116 0.000 0.768 51 A CB 0.432 19.474 19.000 0.070 0.000 1.011 51 A HN 0.462 nan 8.150 nan 0.000 0.502 52 S N -0.099 115.661 115.700 0.100 0.000 2.604 52 S HA 0.461 4.929 4.470 -0.004 0.000 0.296 52 S C 0.141 174.733 174.600 -0.015 0.000 1.097 52 S CA 0.129 58.384 58.200 0.091 0.000 0.883 52 S CB 0.670 63.985 63.200 0.191 0.000 1.081 52 S HN 0.844 nan 8.310 nan 0.000 0.448 53 T N 4.149 118.713 114.554 0.017 0.000 3.205 53 T HA 0.197 4.545 4.350 -0.004 0.000 0.238 53 T C 1.741 176.437 174.700 -0.006 0.000 0.974 53 T CA 0.273 62.365 62.100 -0.013 0.000 1.246 53 T CB -0.192 68.681 68.868 0.009 0.000 1.007 53 T HN 0.607 nan 8.240 nan 0.000 0.414 54 R N 1.221 121.748 120.500 0.044 0.000 2.062 54 R HA 0.037 4.375 4.340 -0.004 0.000 0.229 54 R C 2.630 178.975 176.300 0.075 0.000 1.128 54 R CA 1.677 57.807 56.100 0.051 0.000 0.960 54 R CB -0.851 29.494 30.300 0.076 0.000 0.855 54 R HN 0.249 nan 8.270 nan 0.000 0.432 55 T N 0.851 115.504 114.554 0.165 0.000 2.684 55 T HA -0.186 4.162 4.350 -0.004 0.000 0.267 55 T C 1.824 176.703 174.700 0.299 0.000 1.036 55 T CA 1.514 63.799 62.100 0.308 0.000 1.148 55 T CB -0.175 69.001 68.868 0.513 0.000 0.863 55 T HN 0.264 nan 8.240 nan 0.000 0.436 56 R N 0.467 120.911 120.500 -0.093 0.000 2.062 56 R HA 0.079 4.417 4.340 -0.004 0.000 0.229 56 R C 2.496 178.713 176.300 -0.137 0.000 1.128 56 R CA 0.940 56.742 56.100 -0.498 0.000 0.960 56 R CB -0.384 29.116 30.300 -1.335 0.000 0.855 56 R HN 0.338 nan 8.270 nan 0.000 0.432 57 L N 0.706 121.863 121.223 -0.110 0.000 2.046 57 L HA -0.187 4.151 4.340 -0.004 0.000 0.208 57 L C 2.734 179.608 176.870 0.007 0.000 1.077 57 L CA 1.754 56.568 54.840 -0.044 0.000 0.747 57 L CB -0.566 41.465 42.059 -0.046 0.000 0.896 57 L HN 0.392 nan 8.230 nan 0.000 0.432 58 S N -0.432 115.270 115.700 0.003 0.000 2.368 58 S HA -0.189 4.279 4.470 -0.004 0.000 0.224 58 S C 1.994 176.591 174.600 -0.004 0.000 1.029 58 S CA 0.748 58.926 58.200 -0.037 0.000 0.988 58 S CB -0.726 62.419 63.200 -0.092 0.000 0.838 58 S HN 0.218 nan 8.310 nan 0.000 0.462 59 F N 2.401 122.363 119.950 0.020 0.000 2.095 59 F HA 0.026 4.551 4.527 -0.003 0.000 0.298 59 F C 2.653 178.451 175.800 -0.003 0.000 1.104 59 F CA 1.604 59.628 58.000 0.040 0.000 1.232 59 F CB -0.715 38.359 39.000 0.123 0.000 0.987 59 F HN 0.306 nan 8.300 nan 0.000 0.475 60 E N -1.111 119.212 120.200 0.205 0.000 2.077 60 E HA -0.174 4.174 4.350 -0.004 0.000 0.193 60 E C 2.100 178.747 176.600 0.078 0.000 0.989 60 E CA 1.764 58.209 56.400 0.075 0.000 0.800 60 E CB -0.235 29.506 29.700 0.069 0.000 0.746 60 E HN 0.299 nan 8.360 nan 0.000 0.452 61 T N 0.323 114.945 114.554 0.113 0.000 2.720 61 T HA -0.141 4.207 4.350 -0.004 0.000 0.268 61 T C 2.079 176.824 174.700 0.075 0.000 1.037 61 T CA 1.314 63.486 62.100 0.120 0.000 1.144 61 T CB -0.182 68.708 68.868 0.037 0.000 0.864 61 T HN 0.041 nan 8.240 nan 0.000 0.444 62 S N 1.182 116.902 115.700 0.034 0.000 2.356 62 S HA -0.038 4.430 4.470 -0.004 0.000 0.223 62 S C 2.119 176.739 174.600 0.032 0.000 1.032 62 S CA 1.184 59.397 58.200 0.021 0.000 1.005 62 S CB -0.390 62.812 63.200 0.004 0.000 0.867 62 S HN 0.433 nan 8.310 nan 0.000 0.449 63 M N 0.648 120.251 119.600 0.005 0.000 2.082 63 M HA -0.164 4.314 4.480 -0.004 0.000 0.258 63 M C 2.085 178.310 176.300 -0.125 0.000 1.069 63 M CA 1.455 56.705 55.300 -0.083 0.000 1.102 63 M CB -0.646 31.842 32.600 -0.187 0.000 1.336 63 M HN 0.343 nan 8.290 nan 0.000 0.404 64 H N -0.650 118.440 119.070 0.033 0.000 2.389 64 H HA -0.032 4.522 4.556 -0.004 0.000 0.299 64 H C 2.207 177.544 175.328 0.014 0.000 1.081 64 H CA 1.298 57.356 56.048 0.017 0.000 1.345 64 H CB -0.325 29.442 29.762 0.008 0.000 1.393 64 H HN 0.202 nan 8.280 nan 0.000 0.520 65 R N 0.681 121.254 120.500 0.121 0.000 2.159 65 R HA -0.029 4.309 4.340 -0.004 0.000 0.237 65 R C 1.945 178.281 176.300 0.060 0.000 1.131 65 R CA 0.554 56.701 56.100 0.079 0.000 0.982 65 R CB -0.250 30.086 30.300 0.060 0.000 0.868 65 R HN 0.271 nan 8.270 nan 0.000 0.453 66 L N -1.609 119.644 121.223 0.049 0.000 2.667 66 L HA 0.310 4.648 4.340 -0.004 0.000 0.232 66 L C 0.845 177.728 176.870 0.022 0.000 1.138 66 L CA 0.321 55.183 54.840 0.037 0.000 0.921 66 L CB 0.473 42.555 42.059 0.039 0.000 1.180 66 L HN 0.423 nan 8.230 nan 0.000 0.487 67 G N 0.447 109.265 108.800 0.029 0.000 2.132 67 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.234 67 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.234 67 G C 0.281 175.178 174.900 -0.005 0.000 0.989 67 G CA 0.098 45.204 45.100 0.011 0.000 0.676 67 G HN 0.480 nan 8.290 nan 0.000 0.522 68 A N -0.466 122.349 122.820 -0.010 0.000 2.256 68 A HA 0.913 5.231 4.320 -0.004 0.000 0.318 68 A C 0.629 178.191 177.584 -0.037 0.000 1.103 68 A CA 0.569 52.590 52.037 -0.027 0.000 0.860 68 A CB 1.087 20.065 19.000 -0.038 0.000 1.182 68 A HN 0.950 nan 8.150 nan 0.000 0.501 69 S N -1.300 114.389 115.700 -0.018 0.000 2.681 69 S HA 0.673 5.141 4.470 -0.004 0.000 0.299 69 S C -0.603 173.970 174.600 -0.045 0.000 1.113 69 S CA -0.489 57.717 58.200 0.009 0.000 1.013 69 S CB 1.551 64.777 63.200 0.044 0.000 1.076 69 S HN 0.647 nan 8.310 nan 0.000 0.534 70 V N 1.796 121.702 119.914 -0.013 0.000 2.735 70 V HA 0.786 4.904 4.120 -0.004 0.000 0.310 70 V C -0.589 175.507 176.094 0.005 0.000 1.061 70 V CA -0.747 61.532 62.300 -0.036 0.000 0.913 70 V CB 1.622 33.403 31.823 -0.069 0.000 1.005 70 V HN 0.791 nan 8.190 nan 0.000 0.428 71 V N 0.295 120.200 119.914 -0.014 0.000 3.049 71 V HA 1.150 5.268 4.120 -0.004 0.000 0.309 71 V C 0.003 176.064 176.094 -0.056 0.000 1.148 71 V CA 0.155 62.450 62.300 -0.009 0.000 0.990 71 V CB 1.352 33.181 31.823 0.011 0.000 1.039 71 V HN 1.645 nan 8.190 nan 0.000 0.430 72 G N 1.425 110.190 108.800 -0.059 0.000 2.356 72 G HA2 0.566 4.524 3.960 -0.004 0.000 0.266 72 G HA3 0.566 4.524 3.960 -0.004 0.000 0.266 72 G C -1.597 173.235 174.900 -0.113 0.000 1.312 72 G CA 0.013 44.974 45.100 -0.232 0.000 0.922 72 G HN 2.177 nan 8.290 nan 0.000 0.480 73 F N -1.570 118.360 119.950 -0.033 0.000 2.654 73 F HA 0.755 5.280 4.527 -0.003 0.000 0.308 73 F C 0.581 176.350 175.800 -0.051 0.000 1.108 73 F CA -0.464 57.495 58.000 -0.068 0.000 0.957 73 F CB 1.628 40.552 39.000 -0.127 0.000 1.309 73 F HN 0.801 nan 8.300 nan 0.000 0.446 74 S N -1.184 114.626 115.700 0.183 0.000 2.554 74 S HA 0.380 4.848 4.470 -0.004 0.000 0.226 74 S C -0.674 174.006 174.600 0.134 0.000 0.980 74 S CA 0.351 58.618 58.200 0.111 0.000 0.939 74 S CB -0.527 62.670 63.200 -0.006 0.000 0.832 74 S HN 0.855 nan 8.310 nan 0.000 0.486 75 D N 0.421 120.908 120.400 0.144 0.000 2.871 75 D HA 0.275 4.913 4.640 -0.004 0.000 0.209 75 D C 0.587 176.796 176.300 -0.151 0.000 1.292 75 D CA -0.051 53.962 54.000 0.020 0.000 0.869 75 D CB 1.279 42.080 40.800 0.002 0.000 1.663 75 D HN -0.025 nan 8.370 nan 0.000 0.557 76 S N 2.342 117.896 115.700 -0.243 0.000 2.515 76 S HA 0.039 4.507 4.470 -0.004 0.000 0.231 76 S C 2.111 176.550 174.600 -0.268 0.000 0.987 76 S CA 0.517 58.450 58.200 -0.444 0.000 0.936 76 S CB -0.073 62.999 63.200 -0.213 0.000 0.766 76 S HN 0.582 nan 8.310 nan 0.000 0.528 77 A N 3.280 126.009 122.820 -0.152 0.000 1.986 77 A HA -0.195 4.123 4.320 -0.004 0.000 0.220 77 A C 1.725 179.242 177.584 -0.112 0.000 1.171 77 A CA 1.783 53.760 52.037 -0.100 0.000 0.640 77 A CB -0.837 18.126 19.000 -0.061 0.000 0.811 77 A HN 0.821 nan 8.150 nan 0.000 0.451 78 N N -0.766 117.846 118.700 -0.147 0.000 2.214 78 N HA 0.108 4.846 4.740 -0.004 0.000 0.214 78 N C 0.448 175.859 175.510 -0.166 0.000 1.132 78 N CA 0.566 53.543 53.050 -0.123 0.000 0.856 78 N CB -0.296 38.143 38.487 -0.081 0.000 1.020 78 N HN 0.449 nan 8.380 nan 0.000 0.509 79 T N -3.782 110.610 114.554 -0.270 0.000 2.810 79 T HA 0.288 4.636 4.350 -0.004 0.000 0.277 79 T C 1.073 175.682 174.700 -0.152 0.000 0.973 79 T CA -0.612 61.311 62.100 -0.296 0.000 0.949 79 T CB 1.074 69.605 68.868 -0.563 0.000 1.075 79 T HN -0.071 nan 8.240 nan 0.000 0.537 80 S N -0.212 115.429 115.700 -0.098 0.000 2.489 80 S HA 0.049 4.517 4.470 -0.004 0.000 0.228 80 S C 1.726 176.302 174.600 -0.040 0.000 0.995 80 S CA 0.248 58.419 58.200 -0.048 0.000 0.934 80 S CB -0.638 62.552 63.200 -0.016 0.000 0.771 80 S HN 0.623 nan 8.310 nan 0.000 0.522 81 L N 0.939 122.135 121.223 -0.045 0.000 2.313 81 L HA 0.125 4.463 4.340 -0.004 0.000 0.214 81 L C 1.960 178.819 176.870 -0.019 0.000 1.119 81 L CA 0.963 55.799 54.840 -0.006 0.000 0.809 81 L CB -0.449 41.648 42.059 0.063 0.000 0.933 81 L HN 0.364 nan 8.230 nan 0.000 0.449 82 G N -0.760 108.003 108.800 -0.062 0.000 2.492 82 G HA2 -0.072 3.886 3.960 -0.004 0.000 0.214 82 G HA3 -0.072 3.886 3.960 -0.004 0.000 0.214 82 G C 1.430 176.303 174.900 -0.045 0.000 1.147 82 G CA 0.064 45.129 45.100 -0.059 0.000 0.809 82 G HN 0.141 nan 8.290 nan 0.000 0.533 83 K N -0.239 120.134 120.400 -0.046 0.000 2.402 83 K HA 0.228 4.546 4.320 -0.004 0.000 0.203 83 K C 1.036 177.621 176.600 -0.024 0.000 1.077 83 K CA 0.119 56.385 56.287 -0.034 0.000 1.051 83 K CB 1.044 33.523 32.500 -0.037 0.000 0.907 83 K HN 0.211 nan 8.250 nan 0.000 0.554 84 K N -0.261 120.125 120.400 -0.023 0.000 2.438 84 K HA 0.149 4.467 4.320 -0.004 0.000 0.206 84 K C 0.399 176.990 176.600 -0.014 0.000 1.081 84 K CA 0.368 56.645 56.287 -0.017 0.000 1.053 84 K CB 1.430 33.921 32.500 -0.015 0.000 0.908 84 K HN 0.157 nan 8.250 nan 0.000 0.556 85 G N 2.863 111.654 108.800 -0.015 0.000 2.198 85 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.257 85 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.257 85 G C -0.300 174.590 174.900 -0.016 0.000 1.042 85 G CA 0.358 45.450 45.100 -0.013 0.000 0.791 85 G HN 0.444 nan 8.290 nan 0.000 0.502 86 E N 1.086 121.277 120.200 -0.015 0.000 2.338 86 E HA 0.474 4.822 4.350 -0.004 0.000 0.272 86 E C 1.369 177.951 176.600 -0.031 0.000 1.029 86 E CA 0.086 56.473 56.400 -0.021 0.000 0.872 86 E CB 0.442 30.134 29.700 -0.013 0.000 1.015 86 E HN 0.446 nan 8.360 nan 0.000 0.417 87 T N 1.869 116.386 114.554 -0.062 0.000 2.856 87 T HA -0.022 4.326 4.350 -0.004 0.000 0.306 87 T C 1.130 175.757 174.700 -0.122 0.000 1.062 87 T CA -0.718 61.321 62.100 -0.101 0.000 1.083 87 T CB 0.826 69.603 68.868 -0.151 0.000 0.984 87 T HN 0.522 nan 8.240 nan 0.000 0.542 88 L N 2.088 123.218 121.223 -0.156 0.000 2.083 88 L HA 0.129 4.467 4.340 -0.004 0.000 0.209 88 L C 2.660 179.367 176.870 -0.273 0.000 1.083 88 L CA 2.180 56.913 54.840 -0.179 0.000 0.752 88 L CB -1.639 40.258 42.059 -0.270 0.000 0.899 88 L HN 0.945 nan 8.230 nan 0.000 0.433 89 A N -0.574 121.964 122.820 -0.470 0.000 1.865 89 A HA -0.240 4.078 4.320 -0.004 0.000 0.217 89 A C 2.029 179.289 177.584 -0.540 0.000 1.191 89 A CA 1.973 53.462 52.037 -0.913 0.000 0.623 89 A CB -0.989 17.046 19.000 -1.607 0.000 0.826 89 A HN 0.494 nan 8.150 nan 0.000 0.444 90 D N -0.658 119.540 120.400 -0.336 0.000 2.149 90 D HA -0.092 4.546 4.640 -0.004 0.000 0.198 90 D C 2.040 178.287 176.300 -0.088 0.000 0.990 90 D CA 1.767 55.670 54.000 -0.160 0.000 0.839 90 D CB -0.646 40.094 40.800 -0.101 0.000 0.948 90 D HN 0.429 nan 8.370 nan 0.000 0.460 91 T N 0.927 115.443 114.554 -0.064 0.000 2.720 91 T HA -0.108 4.240 4.350 -0.004 0.000 0.268 91 T C 1.886 176.607 174.700 0.035 0.000 1.037 91 T CA 0.528 62.648 62.100 0.034 0.000 1.144 91 T CB 0.020 68.965 68.868 0.129 0.000 0.864 91 T HN 0.104 nan 8.240 nan 0.000 0.444 92 I N 1.406 121.966 120.570 -0.017 0.000 2.353 92 I HA -0.046 4.122 4.170 -0.004 0.000 0.248 92 I C 2.564 178.675 176.117 -0.009 0.000 1.119 92 I CA 1.003 62.305 61.300 0.002 0.000 1.417 92 I CB -1.337 36.660 38.000 -0.005 0.000 1.078 92 I HN 0.175 nan 8.210 nan 0.000 0.421 93 S N 1.096 116.788 115.700 -0.013 0.000 2.383 93 S HA -0.125 4.343 4.470 -0.004 0.000 0.229 93 S C 2.136 176.684 174.600 -0.087 0.000 1.030 93 S CA 1.629 59.832 58.200 0.004 0.000 1.002 93 S CB -0.406 62.819 63.200 0.041 0.000 0.829 93 S HN 0.497 nan 8.310 nan 0.000 0.467 94 V N -0.149 119.689 119.914 -0.127 0.000 2.446 94 V HA 0.103 4.221 4.120 -0.004 0.000 0.244 94 V C 1.852 177.575 176.094 -0.618 0.000 1.039 94 V CA 0.991 63.121 62.300 -0.284 0.000 1.045 94 V CB -0.858 30.885 31.823 -0.134 0.000 0.681 94 V HN 0.419 nan 8.190 nan 0.000 0.459 95 I N 2.657 123.042 120.570 -0.309 0.000 2.394 95 I HA -0.164 4.004 4.170 -0.004 0.000 0.251 95 I C 2.688 178.671 176.117 -0.223 0.000 1.136 95 I CA 1.761 62.922 61.300 -0.232 0.000 1.425 95 I CB -0.420 37.607 38.000 0.044 0.000 1.079 95 I HN 0.526 nan 8.210 nan 0.000 0.425 96 S N -0.498 115.103 115.700 -0.165 0.000 2.547 96 S HA -0.114 4.354 4.470 -0.004 0.000 0.235 96 S C 1.810 176.340 174.600 -0.117 0.000 0.980 96 S CA 1.093 59.239 58.200 -0.090 0.000 0.941 96 S CB -0.898 62.280 63.200 -0.036 0.000 0.763 96 S HN 0.600 nan 8.310 nan 0.000 0.532 97 T N -2.322 112.072 114.554 -0.267 0.000 3.107 97 T HA 0.231 4.579 4.350 -0.004 0.000 0.249 97 T C 1.000 175.685 174.700 -0.024 0.000 1.096 97 T CA -0.138 61.853 62.100 -0.182 0.000 1.012 97 T CB -0.353 68.380 68.868 -0.224 0.000 0.977 97 T HN 0.431 nan 8.240 nan 0.000 0.527 98 Y N 1.550 121.867 120.300 0.028 0.000 2.609 98 Y HA 0.461 5.009 4.550 -0.004 0.000 0.281 98 Y C 1.316 177.228 175.900 0.020 0.000 1.132 98 Y CA -1.073 57.042 58.100 0.025 0.000 1.264 98 Y CB -0.395 38.081 38.460 0.028 0.000 1.325 98 Y HN 0.258 nan 8.280 nan 0.000 0.514 99 V N -1.610 118.404 119.914 0.167 0.000 3.096 99 V HA 0.428 4.546 4.120 -0.004 0.000 0.319 99 V C 0.452 176.576 176.094 0.051 0.000 1.082 99 V CA -0.702 61.654 62.300 0.094 0.000 1.022 99 V CB 1.740 33.604 31.823 0.068 0.000 1.103 99 V HN 0.092 nan 8.190 nan 0.000 0.455 100 D N 1.018 121.440 120.400 0.036 0.000 2.354 100 D HA 0.460 5.098 4.640 -0.004 0.000 0.209 100 D C 0.554 176.855 176.300 0.002 0.000 1.015 100 D CA 1.423 55.435 54.000 0.020 0.000 0.867 100 D CB 1.190 42.008 40.800 0.028 0.000 0.933 100 D HN 0.981 nan 8.370 nan 0.000 0.520 101 A N 0.386 123.205 122.820 -0.002 0.000 2.594 101 A HA 0.559 4.877 4.320 -0.004 0.000 0.296 101 A C -1.642 175.920 177.584 -0.036 0.000 1.056 101 A CA -0.648 51.380 52.037 -0.015 0.000 0.693 101 A CB 0.898 19.886 19.000 -0.020 0.000 1.278 101 A HN 0.015 nan 8.150 nan 0.000 0.408 102 I N 1.831 122.372 120.570 -0.049 0.000 2.410 102 I HA 0.436 4.604 4.170 -0.004 0.000 0.286 102 I C -0.752 175.277 176.117 -0.146 0.000 1.009 102 I CA -0.974 60.277 61.300 -0.081 0.000 1.111 102 I CB 1.880 39.850 38.000 -0.049 0.000 1.262 102 I HN 0.341 nan 8.210 nan 0.000 0.443 103 V N 7.668 127.446 119.914 -0.227 0.000 2.394 103 V HA 0.546 4.664 4.120 -0.004 0.000 0.282 103 V C 0.016 175.909 176.094 -0.335 0.000 1.031 103 V CA -0.414 61.665 62.300 -0.369 0.000 0.881 103 V CB 1.443 32.886 31.823 -0.632 0.000 0.982 103 V HN 0.786 nan 8.190 nan 0.000 0.451 104 M N 4.508 123.902 119.600 -0.343 0.000 2.433 104 M HA 0.726 5.203 4.480 -0.004 0.000 0.290 104 M C -1.040 175.016 176.300 -0.406 0.000 1.173 104 M CA -0.773 54.329 55.300 -0.331 0.000 0.905 104 M CB 2.419 34.991 32.600 -0.048 0.000 1.692 104 M HN 0.524 nan 8.290 nan 0.000 0.462 105 R N 2.143 122.324 120.500 -0.531 0.000 2.494 105 R HA 0.591 4.929 4.340 -0.004 0.000 0.305 105 R C -1.795 174.526 176.300 0.034 0.000 0.959 105 R CA -0.376 55.530 56.100 -0.322 0.000 0.864 105 R CB 1.353 31.355 30.300 -0.497 0.000 1.159 105 R HN 0.946 nan 8.270 nan 0.000 0.446 106 H N 4.593 123.623 119.070 -0.067 0.000 2.895 106 H HA 0.304 4.858 4.556 -0.004 0.000 0.373 106 H C -2.166 173.148 175.328 -0.023 0.000 1.174 106 H CA -2.117 53.900 56.048 -0.052 0.000 1.144 106 H CB 2.935 32.554 29.762 -0.239 0.000 1.793 106 H HN 0.462 nan 8.280 nan 0.000 0.551 107 P HA -0.049 nan 4.420 nan 0.000 0.225 107 P C -0.081 177.304 177.300 0.143 0.000 1.156 107 P CA 0.646 63.768 63.100 0.037 0.000 0.787 107 P CB 1.004 32.677 31.700 -0.045 0.000 0.802 108 Q N 0.496 120.491 119.800 0.325 0.000 2.222 108 Q HA 0.279 4.617 4.340 -0.004 0.000 0.252 108 Q C -0.372 175.663 176.000 0.058 0.000 0.926 108 Q CA -0.273 55.620 55.803 0.149 0.000 0.899 108 Q CB 0.639 29.424 28.738 0.079 0.000 1.250 108 Q HN -0.037 nan 8.270 nan 0.000 0.441 109 E N 0.167 120.387 120.200 0.034 0.000 2.338 109 E HA 0.434 4.782 4.350 -0.004 0.000 0.272 109 E C 0.623 177.197 176.600 -0.043 0.000 1.029 109 E CA 1.009 57.417 56.400 0.013 0.000 0.872 109 E CB 0.634 30.356 29.700 0.037 0.000 1.015 109 E HN 0.748 nan 8.360 nan 0.000 0.417 110 G N 2.132 110.896 108.800 -0.061 0.000 2.176 110 G HA2 -0.344 3.614 3.960 -0.004 0.000 0.253 110 G HA3 -0.344 3.614 3.960 -0.004 0.000 0.253 110 G C 1.080 175.892 174.900 -0.146 0.000 0.979 110 G CA 0.474 45.519 45.100 -0.091 0.000 0.641 110 G HN 0.653 nan 8.290 nan 0.000 0.530 111 A N 0.152 122.843 122.820 -0.216 0.000 1.969 111 A HA 0.432 4.749 4.320 -0.004 0.000 0.218 111 A C 2.770 180.196 177.584 -0.264 0.000 1.169 111 A CA 2.494 54.311 52.037 -0.366 0.000 0.635 111 A CB -0.682 17.891 19.000 -0.712 0.000 0.810 111 A HN 1.773 nan 8.150 nan 0.000 0.445 112 A N -0.172 122.537 122.820 -0.184 0.000 1.898 112 A HA -0.082 4.236 4.320 -0.004 0.000 0.216 112 A C 2.164 179.654 177.584 -0.157 0.000 1.181 112 A CA 1.900 53.843 52.037 -0.157 0.000 0.620 112 A CB -0.405 18.527 19.000 -0.114 0.000 0.819 112 A HN 0.457 nan 8.150 nan 0.000 0.442 113 R N -0.050 120.373 120.500 -0.128 0.000 2.073 113 R HA -0.062 4.276 4.340 -0.004 0.000 0.234 113 R C 2.024 178.261 176.300 -0.105 0.000 1.134 113 R CA 1.540 57.572 56.100 -0.113 0.000 0.952 113 R CB -0.786 29.463 30.300 -0.085 0.000 0.850 113 R HN 0.436 nan 8.270 nan 0.000 0.433 114 L N 0.109 121.277 121.223 -0.092 0.000 1.990 114 L HA -0.177 4.161 4.340 -0.004 0.000 0.213 114 L C 2.021 178.920 176.870 0.049 0.000 1.072 114 L CA 2.448 57.275 54.840 -0.021 0.000 0.755 114 L CB -1.170 40.838 42.059 -0.086 0.000 0.889 114 L HN 0.427 nan 8.230 nan 0.000 0.432 115 A N -0.615 122.170 122.820 -0.058 0.000 2.019 115 A HA -0.217 4.101 4.320 -0.004 0.000 0.219 115 A C 2.208 179.752 177.584 -0.066 0.000 1.164 115 A CA 2.093 54.110 52.037 -0.034 0.000 0.644 115 A CB -0.944 17.991 19.000 -0.108 0.000 0.805 115 A HN 0.682 nan 8.150 nan 0.000 0.449 116 T N -2.063 112.364 114.554 -0.212 0.000 2.962 116 T HA -0.073 4.275 4.350 -0.004 0.000 0.270 116 T C 1.244 175.855 174.700 -0.149 0.000 1.088 116 T CA 1.424 63.287 62.100 -0.395 0.000 1.127 116 T CB -0.363 68.109 68.868 -0.660 0.000 0.883 116 T HN 0.644 nan 8.240 nan 0.000 0.493 117 E N -0.370 119.764 120.200 -0.109 0.000 2.502 117 E HA 0.172 4.520 4.350 -0.004 0.000 0.194 117 E C 0.165 176.472 176.600 -0.488 0.000 1.062 117 E CA 0.273 56.520 56.400 -0.255 0.000 0.867 117 E CB 0.021 29.538 29.700 -0.305 0.000 0.888 117 E HN 0.637 nan 8.360 nan 0.000 0.510 118 F N -0.905 119.002 119.950 -0.071 0.000 2.856 118 F HA 0.072 4.597 4.527 -0.004 0.000 0.338 118 F C 1.607 177.375 175.800 -0.053 0.000 1.100 118 F CA -0.169 57.796 58.000 -0.058 0.000 1.150 118 F CB 0.987 39.948 39.000 -0.065 0.000 1.101 118 F HN -0.081 nan 8.300 nan 0.000 0.548 119 S N -0.933 114.815 115.700 0.080 0.000 2.597 119 S HA 0.474 4.942 4.470 -0.004 0.000 0.224 119 S C 1.503 176.130 174.600 0.045 0.000 0.955 119 S CA 0.261 58.491 58.200 0.051 0.000 0.933 119 S CB -0.498 62.719 63.200 0.028 0.000 0.788 119 S HN 0.499 nan 8.310 nan 0.000 0.488 120 G N 3.500 112.317 108.800 0.028 0.000 2.672 120 G HA2 -0.412 3.546 3.960 -0.004 0.000 0.324 120 G HA3 -0.412 3.546 3.960 -0.004 0.000 0.324 120 G C 0.610 175.525 174.900 0.026 0.000 1.286 120 G CA 0.616 45.724 45.100 0.013 0.000 1.004 120 G HN 0.503 nan 8.290 nan 0.000 0.548 121 N N 0.358 119.059 118.700 0.001 0.000 2.461 121 N HA 0.093 4.831 4.740 -0.004 0.000 0.188 121 N C 0.762 176.258 175.510 -0.023 0.000 1.134 121 N CA 0.682 53.717 53.050 -0.026 0.000 0.878 121 N CB 0.255 38.721 38.487 -0.036 0.000 0.972 121 N HN 0.353 nan 8.380 nan 0.000 0.456 122 V N 4.762 124.688 119.914 0.021 0.000 2.439 122 V HA 0.133 4.250 4.120 -0.004 0.000 0.271 122 V C -1.900 174.262 176.094 0.114 0.000 1.040 122 V CA -1.281 61.036 62.300 0.029 0.000 1.002 122 V CB 1.021 32.857 31.823 0.021 0.000 1.000 122 V HN 0.040 nan 8.190 nan 0.000 0.477 123 P HA 0.188 nan 4.420 nan 0.000 0.275 123 P C -0.708 176.703 177.300 0.185 0.000 1.227 123 P CA -0.043 63.173 63.100 0.195 0.000 0.781 123 P CB 1.365 33.067 31.700 0.004 0.000 0.906 124 V N 4.719 124.786 119.914 0.255 0.000 2.398 124 V HA 0.316 4.434 4.120 -0.004 0.000 0.286 124 V C 0.435 176.534 176.094 0.009 0.000 1.026 124 V CA -0.616 61.677 62.300 -0.013 0.000 0.868 124 V CB 1.279 32.973 31.823 -0.215 0.000 0.982 124 V HN 0.355 nan 8.190 nan 0.000 0.443 125 L N 4.079 125.275 121.223 -0.045 0.000 2.305 125 L HA 0.517 4.855 4.340 -0.004 0.000 0.284 125 L C -0.040 176.792 176.870 -0.063 0.000 1.013 125 L CA -0.624 54.205 54.840 -0.019 0.000 0.819 125 L CB 1.569 43.608 42.059 -0.033 0.000 1.227 125 L HN 0.540 nan 8.230 nan 0.000 0.417 126 N N 2.438 121.138 118.700 0.001 0.000 2.402 126 N HA 0.208 4.946 4.740 -0.004 0.000 0.252 126 N C 0.449 175.972 175.510 0.021 0.000 1.118 126 N CA -0.051 52.986 53.050 -0.021 0.000 0.945 126 N CB 1.657 40.145 38.487 0.002 0.000 1.147 126 N HN 0.718 nan 8.380 nan 0.000 0.495 127 A N 2.580 125.344 122.820 -0.093 0.000 2.302 127 A HA 0.478 4.796 4.320 -0.004 0.000 0.219 127 A C 0.754 178.174 177.584 -0.273 0.000 1.243 127 A CA 0.286 52.289 52.037 -0.057 0.000 0.856 127 A CB -0.862 17.990 19.000 -0.248 0.000 0.893 127 A HN 0.910 nan 8.150 nan 0.000 0.491 128 G N 0.829 109.488 108.800 -0.235 0.000 3.326 128 G HA2 0.246 4.204 3.960 -0.004 0.000 0.681 128 G HA3 0.246 4.204 3.960 -0.004 0.000 0.681 128 G C -1.318 173.517 174.900 -0.108 0.000 1.255 128 G CA -0.289 44.652 45.100 -0.265 0.000 0.976 128 G HN 0.582 nan 8.290 nan 0.000 0.563 129 D N 2.026 122.403 120.400 -0.039 0.000 2.461 129 D HA 0.596 5.234 4.640 -0.004 0.000 0.240 129 D C 1.204 177.529 176.300 0.041 0.000 1.094 129 D CA 0.565 54.566 54.000 0.000 0.000 0.868 129 D CB 0.798 41.583 40.800 -0.026 0.000 1.062 129 D HN 1.882 nan 8.370 nan 0.000 0.530 130 G N 3.220 112.058 108.800 0.063 0.000 2.596 130 G HA2 -0.328 3.630 3.960 -0.004 0.000 0.295 130 G HA3 -0.328 3.630 3.960 -0.004 0.000 0.295 130 G C 0.572 175.534 174.900 0.103 0.000 1.240 130 G CA 0.708 45.860 45.100 0.086 0.000 0.985 130 G HN 1.193 nan 8.290 nan 0.000 0.555 131 S N 0.579 116.373 115.700 0.157 0.000 2.552 131 S HA 0.389 4.857 4.470 -0.004 0.000 0.246 131 S C 0.855 175.596 174.600 0.234 0.000 1.019 131 S CA 0.796 59.115 58.200 0.199 0.000 1.045 131 S CB 0.563 63.984 63.200 0.368 0.000 0.784 131 S HN 0.813 nan 8.310 nan 0.000 0.453 132 N N 1.563 120.377 118.700 0.190 0.000 2.400 132 N HA 0.148 4.886 4.740 -0.004 0.000 0.228 132 N C 0.114 175.776 175.510 0.253 0.000 1.023 132 N CA 0.676 53.870 53.050 0.241 0.000 1.150 132 N CB 0.254 38.807 38.487 0.110 0.000 1.452 132 N HN 0.239 nan 8.380 nan 0.000 0.605 133 Q N -0.623 119.266 119.800 0.149 0.000 2.351 133 Q HA 0.229 4.567 4.340 -0.004 0.000 0.273 133 Q C -1.142 174.964 176.000 0.177 0.000 1.077 133 Q CA -0.421 55.476 55.803 0.157 0.000 0.843 133 Q CB 1.829 30.632 28.738 0.108 0.000 1.367 133 Q HN 0.534 nan 8.270 nan 0.000 0.449 134 H N 1.615 120.741 119.070 0.092 0.000 2.695 134 H HA 0.205 4.759 4.556 -0.003 0.000 0.222 134 H C -2.085 173.312 175.328 0.115 0.000 1.412 134 H CA -2.044 54.066 56.048 0.104 0.000 1.347 134 H CB 0.606 30.431 29.762 0.105 0.000 1.858 134 H HN 0.256 nan 8.280 nan 0.000 0.519 135 P HA -0.206 nan 4.420 nan 0.000 0.214 135 P C 1.642 179.065 177.300 0.205 0.000 1.169 135 P CA 2.667 65.892 63.100 0.207 0.000 0.908 135 P CB -0.182 31.623 31.700 0.176 0.000 0.791 136 T N -3.441 111.274 114.554 0.269 0.000 3.007 136 T HA -0.170 4.177 4.350 -0.004 0.000 0.270 136 T C 1.978 176.729 174.700 0.084 0.000 1.107 136 T CA 1.244 63.453 62.100 0.181 0.000 1.118 136 T CB -0.621 68.363 68.868 0.193 0.000 0.889 136 T HN 0.019 nan 8.240 nan 0.000 0.506 137 Q N 1.482 121.285 119.800 0.004 0.000 2.020 137 Q HA -0.014 4.324 4.340 -0.004 0.000 0.198 137 Q C 2.386 178.374 176.000 -0.021 0.000 0.974 137 Q CA 2.151 57.826 55.803 -0.215 0.000 0.829 137 Q CB -1.037 27.202 28.738 -0.832 0.000 0.894 137 Q HN 0.519 nan 8.270 nan 0.000 0.433 138 T N 1.284 115.851 114.554 0.022 0.000 2.737 138 T HA -0.142 4.206 4.350 -0.004 0.000 0.269 138 T C 1.666 176.435 174.700 0.115 0.000 1.040 138 T CA 1.452 63.596 62.100 0.073 0.000 1.142 138 T CB -0.267 68.654 68.868 0.089 0.000 0.861 138 T HN 0.213 nan 8.240 nan 0.000 0.456 139 L N 0.661 121.953 121.223 0.115 0.000 2.005 139 L HA -0.082 4.256 4.340 -0.004 0.000 0.207 139 L C 2.495 179.463 176.870 0.162 0.000 1.072 139 L CA 1.133 56.055 54.840 0.137 0.000 0.744 139 L CB -0.775 41.348 42.059 0.107 0.000 0.895 139 L HN 0.315 nan 8.230 nan 0.000 0.433 140 L N -2.118 119.177 121.223 0.120 0.000 2.083 140 L HA -0.132 4.206 4.340 -0.004 0.000 0.209 140 L C 1.882 178.901 176.870 0.249 0.000 1.083 140 L CA 1.693 56.630 54.840 0.162 0.000 0.752 140 L CB -1.163 40.942 42.059 0.077 0.000 0.899 140 L HN 0.081 nan 8.230 nan 0.000 0.433 141 D N 0.734 121.255 120.400 0.201 0.000 2.092 141 D HA -0.167 4.471 4.640 -0.004 0.000 0.193 141 D C 2.359 178.780 176.300 0.202 0.000 0.994 141 D CA 2.001 56.137 54.000 0.228 0.000 0.828 141 D CB -0.394 40.526 40.800 0.200 0.000 0.963 141 D HN 0.420 nan 8.370 nan 0.000 0.450 142 L N -0.284 121.044 121.223 0.175 0.000 2.042 142 L HA -0.172 4.166 4.340 -0.004 0.000 0.210 142 L C 2.409 179.371 176.870 0.152 0.000 1.076 142 L CA 0.782 55.699 54.840 0.129 0.000 0.749 142 L CB -0.452 41.695 42.059 0.148 0.000 0.893 142 L HN -0.018 nan 8.230 nan 0.000 0.432 143 F N 0.854 120.858 119.950 0.090 0.000 2.161 143 F HA -0.248 4.278 4.527 -0.003 0.000 0.300 143 F C 2.440 178.310 175.800 0.117 0.000 1.089 143 F CA 2.044 60.105 58.000 0.102 0.000 1.282 143 F CB -0.348 38.736 39.000 0.139 0.000 1.010 143 F HN -0.048 nan 8.300 nan 0.000 0.485 144 T N 1.032 115.734 114.554 0.247 0.000 2.812 144 T HA -0.105 4.243 4.350 -0.004 0.000 0.264 144 T C 2.158 176.879 174.700 0.035 0.000 1.042 144 T CA 1.667 63.887 62.100 0.200 0.000 1.140 144 T CB -0.390 68.683 68.868 0.341 0.000 0.870 144 T HN 0.249 nan 8.240 nan 0.000 0.445 145 I N 1.099 121.687 120.570 0.030 0.000 2.286 145 I HA -0.227 3.941 4.170 -0.004 0.000 0.248 145 I C 2.771 178.815 176.117 -0.122 0.000 1.115 145 I CA 1.364 62.641 61.300 -0.040 0.000 1.392 145 I CB -0.323 37.665 38.000 -0.020 0.000 1.065 145 I HN 0.300 nan 8.210 nan 0.000 0.418 146 Q N 1.140 120.850 119.800 -0.151 0.000 2.049 146 Q HA -0.247 4.091 4.340 -0.004 0.000 0.198 146 Q C 2.171 178.036 176.000 -0.226 0.000 0.971 146 Q CA 1.558 57.244 55.803 -0.194 0.000 0.833 146 Q CB -0.114 28.501 28.738 -0.204 0.000 0.896 146 Q HN 0.418 nan 8.270 nan 0.000 0.434 147 E N -0.660 119.366 120.200 -0.291 0.000 2.130 147 E HA -0.217 4.131 4.350 -0.004 0.000 0.196 147 E C 1.519 177.985 176.600 -0.223 0.000 0.998 147 E CA 1.837 58.075 56.400 -0.270 0.000 0.806 147 E CB 0.051 29.603 29.700 -0.247 0.000 0.738 147 E HN 0.633 nan 8.360 nan 0.000 0.459 148 T N -2.706 111.684 114.554 -0.274 0.000 3.039 148 T HA 0.069 4.417 4.350 -0.004 0.000 0.250 148 T C 1.697 176.237 174.700 -0.267 0.000 1.052 148 T CA -0.081 61.790 62.100 -0.380 0.000 1.125 148 T CB 0.307 68.810 68.868 -0.609 0.000 0.908 148 T HN -0.021 nan 8.240 nan 0.000 0.473 149 Q N 0.817 120.496 119.800 -0.202 0.000 2.373 149 Q HA 0.329 4.667 4.340 -0.004 0.000 0.210 149 Q C 1.924 177.844 176.000 -0.133 0.000 0.913 149 Q CA 1.013 56.724 55.803 -0.154 0.000 0.911 149 Q CB 0.172 28.834 28.738 -0.127 0.000 1.040 149 Q HN 0.750 nan 8.270 nan 0.000 0.521 150 G N 2.026 110.741 108.800 -0.142 0.000 2.176 150 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.253 150 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.253 150 G C 0.172 175.005 174.900 -0.112 0.000 0.979 150 G CA 0.467 45.495 45.100 -0.121 0.000 0.641 150 G HN 0.416 nan 8.290 nan 0.000 0.530 151 R N -1.976 118.446 120.500 -0.130 0.000 2.741 151 R HA 0.678 5.016 4.340 -0.004 0.000 0.276 151 R C -0.320 175.859 176.300 -0.201 0.000 1.028 151 R CA -1.039 54.977 56.100 -0.139 0.000 0.865 151 R CB 0.178 30.419 30.300 -0.099 0.000 1.268 151 R HN 0.170 nan 8.270 nan 0.000 0.475 152 L N 0.178 121.220 121.223 -0.301 0.000 2.906 152 L HA 0.319 4.657 4.340 -0.004 0.000 0.255 152 L C -0.840 175.784 176.870 -0.410 0.000 1.166 152 L CA -0.121 54.411 54.840 -0.513 0.000 0.977 152 L CB 0.207 41.606 42.059 -1.099 0.000 1.313 152 L HN 0.736 nan 8.230 nan 0.000 0.549 153 D N -3.294 117.000 120.400 -0.177 0.000 2.490 153 D HA 0.280 4.918 4.640 -0.004 0.000 0.232 153 D C -0.139 176.139 176.300 -0.036 0.000 1.053 153 D CA -0.742 53.238 54.000 -0.033 0.000 0.914 153 D CB 0.657 41.492 40.800 0.059 0.000 1.431 153 D HN -0.169 nan 8.370 nan 0.000 0.483 154 N N -0.143 118.541 118.700 -0.026 0.000 2.738 154 N HA -0.144 4.594 4.740 -0.004 0.000 0.249 154 N C -1.120 174.389 175.510 -0.002 0.000 1.047 154 N CA 0.539 53.574 53.050 -0.025 0.000 0.707 154 N CB -0.961 37.526 38.487 -0.000 0.000 0.937 154 N HN 0.523 nan 8.380 nan 0.000 0.545 155 L N 0.169 121.363 121.223 -0.049 0.000 2.333 155 L HA 0.431 4.769 4.340 -0.004 0.000 0.269 155 L C 0.532 177.395 176.870 -0.012 0.000 1.010 155 L CA -0.770 54.077 54.840 0.012 0.000 0.818 155 L CB 1.800 43.828 42.059 -0.050 0.000 1.306 155 L HN 0.111 nan 8.230 nan 0.000 0.430 156 H N 1.565 120.594 119.070 -0.069 0.000 2.519 156 H HA 0.475 5.029 4.556 -0.003 0.000 0.316 156 H C -1.058 174.296 175.328 0.043 0.000 1.065 156 H CA -0.632 55.429 56.048 0.021 0.000 1.264 156 H CB 2.128 31.979 29.762 0.149 0.000 1.413 156 H HN 0.169 nan 8.280 nan 0.000 0.465 157 V N 2.420 122.399 119.914 0.108 0.000 2.577 157 V HA 0.454 4.572 4.120 -0.004 0.000 0.303 157 V C -0.204 176.091 176.094 0.335 0.000 1.042 157 V CA -0.870 61.524 62.300 0.156 0.000 0.872 157 V CB 1.605 33.460 31.823 0.054 0.000 0.998 157 V HN 0.881 nan 8.190 nan 0.000 0.423 158 A N 6.168 129.173 122.820 0.308 0.000 2.303 158 A HA 0.902 5.220 4.320 -0.004 0.000 0.320 158 A C -0.504 177.268 177.584 0.314 0.000 1.192 158 A CA -0.541 51.688 52.037 0.319 0.000 0.821 158 A CB 0.891 19.974 19.000 0.139 0.000 1.188 158 A HN 0.830 nan 8.150 nan 0.000 0.492 159 M N 3.454 123.290 119.600 0.392 0.000 2.114 159 M HA 0.394 4.872 4.480 -0.004 0.000 0.332 159 M C -0.886 175.565 176.300 0.251 0.000 1.014 159 M CA -0.442 55.079 55.300 0.368 0.000 0.956 159 M CB 1.574 34.411 32.600 0.395 0.000 1.551 159 M HN 0.419 nan 8.290 nan 0.000 0.427 160 V N 2.083 122.089 119.914 0.152 0.000 2.850 160 V HA 0.979 5.097 4.120 -0.004 0.000 0.315 160 V C 0.654 176.795 176.094 0.077 0.000 1.064 160 V CA -0.006 62.309 62.300 0.024 0.000 0.979 160 V CB 1.340 33.150 31.823 -0.021 0.000 1.039 160 V HN 1.108 nan 8.190 nan 0.000 0.452 161 G N 2.407 111.288 108.800 0.136 0.000 2.516 161 G HA2 -0.151 3.807 3.960 -0.004 0.000 0.220 161 G HA3 -0.151 3.807 3.960 -0.004 0.000 0.220 161 G C -0.669 174.358 174.900 0.211 0.000 1.165 161 G CA 0.125 45.365 45.100 0.234 0.000 1.013 161 G HN 0.861 nan 8.290 nan 0.000 0.590 162 D N 1.596 122.093 120.400 0.162 0.000 2.441 162 D HA 0.514 5.152 4.640 -0.004 0.000 0.221 162 D C 1.643 178.004 176.300 0.102 0.000 1.156 162 D CA -0.337 53.757 54.000 0.157 0.000 0.896 162 D CB 0.298 41.209 40.800 0.185 0.000 1.028 162 D HN 0.402 nan 8.370 nan 0.000 0.509 163 L N 3.241 124.496 121.223 0.054 0.000 2.416 163 L HA 0.094 4.432 4.340 -0.004 0.000 0.216 163 L C 2.360 179.243 176.870 0.021 0.000 1.098 163 L CA 0.105 54.936 54.840 -0.014 0.000 0.840 163 L CB -0.054 41.926 42.059 -0.130 0.000 0.981 163 L HN 0.320 nan 8.230 nan 0.000 0.462 164 K N 0.455 120.837 120.400 -0.030 0.000 2.057 164 K HA -0.171 4.147 4.320 -0.004 0.000 0.206 164 K C 1.713 178.243 176.600 -0.117 0.000 1.050 164 K CA 1.688 57.877 56.287 -0.162 0.000 0.935 164 K CB -0.005 32.272 32.500 -0.371 0.000 0.715 164 K HN 0.192 nan 8.250 nan 0.000 0.439 165 Y N -0.053 120.310 120.300 0.105 0.000 2.481 165 Y HA 0.265 4.812 4.550 -0.004 0.000 0.258 165 Y C 1.069 176.907 175.900 -0.105 0.000 1.103 165 Y CA 0.034 58.170 58.100 0.061 0.000 1.287 165 Y CB 0.314 38.809 38.460 0.059 0.000 1.108 165 Y HN 0.031 nan 8.280 nan 0.000 0.529 166 G N 1.962 110.726 108.800 -0.060 0.000 2.367 166 G HA2 0.078 4.036 3.960 -0.004 0.000 0.282 166 G HA3 0.078 4.036 3.960 -0.004 0.000 0.282 166 G C 0.969 175.517 174.900 -0.587 0.000 1.140 166 G CA -0.470 44.524 45.100 -0.176 0.000 1.088 166 G HN 0.500 nan 8.290 nan 0.000 0.431 167 R N 1.423 121.747 120.500 -0.293 0.000 2.189 167 R HA -0.114 4.224 4.340 -0.004 0.000 0.223 167 R C 2.109 178.392 176.300 -0.029 0.000 1.092 167 R CA 1.565 57.541 56.100 -0.206 0.000 0.989 167 R CB -0.894 29.444 30.300 0.063 0.000 0.876 167 R HN 0.519 nan 8.270 nan 0.000 0.457 168 T N 0.698 115.272 114.554 0.034 0.000 2.674 168 T HA -0.155 4.192 4.350 -0.004 0.000 0.265 168 T C 2.216 176.930 174.700 0.023 0.000 1.039 168 T CA 1.679 63.833 62.100 0.091 0.000 1.150 168 T CB -0.843 68.144 68.868 0.199 0.000 0.864 168 T HN 0.245 nan 8.240 nan 0.000 0.427 169 V N 0.167 120.073 119.914 -0.013 0.000 2.427 169 V HA -0.128 3.990 4.120 -0.004 0.000 0.248 169 V C 2.406 178.499 176.094 -0.003 0.000 1.051 169 V CA 1.654 63.915 62.300 -0.065 0.000 1.048 169 V CB -1.571 30.230 31.823 -0.037 0.000 0.666 169 V HN 0.628 nan 8.190 nan 0.000 0.456 170 H N 1.099 120.132 119.070 -0.062 0.000 2.289 170 H HA -0.133 4.421 4.556 -0.004 0.000 0.296 170 H C 2.677 177.997 175.328 -0.013 0.000 1.091 170 H CA 1.668 57.690 56.048 -0.045 0.000 1.274 170 H CB -0.081 29.716 29.762 0.058 0.000 1.364 170 H HN 0.495 nan 8.280 nan 0.000 0.490 171 S N 0.585 116.380 115.700 0.159 0.000 2.371 171 S HA -0.101 4.367 4.470 -0.004 0.000 0.224 171 S C 2.111 176.745 174.600 0.056 0.000 1.029 171 S CA 0.606 58.871 58.200 0.107 0.000 0.978 171 S CB -0.203 63.072 63.200 0.126 0.000 0.833 171 S HN 0.141 nan 8.310 nan 0.000 0.466 172 L N 2.095 123.321 121.223 0.005 0.000 2.017 172 L HA -0.085 4.253 4.340 -0.004 0.000 0.208 172 L C 2.249 179.118 176.870 -0.002 0.000 1.073 172 L CA 1.923 56.745 54.840 -0.029 0.000 0.745 172 L CB -1.540 40.399 42.059 -0.200 0.000 0.894 172 L HN 0.211 nan 8.230 nan 0.000 0.432 173 T N -0.471 114.034 114.554 -0.081 0.000 2.652 173 T HA -0.256 4.092 4.350 -0.004 0.000 0.267 173 T C 1.786 176.408 174.700 -0.129 0.000 1.039 173 T CA 1.955 63.928 62.100 -0.212 0.000 1.153 173 T CB -0.259 68.386 68.868 -0.371 0.000 0.863 173 T HN 0.505 nan 8.240 nan 0.000 0.428 174 Q N 0.621 120.383 119.800 -0.063 0.000 2.170 174 Q HA -0.006 4.332 4.340 -0.004 0.000 0.203 174 Q C 2.684 178.713 176.000 0.048 0.000 0.976 174 Q CA 1.316 57.111 55.803 -0.013 0.000 0.858 174 Q CB -0.319 28.426 28.738 0.012 0.000 0.907 174 Q HN 0.564 nan 8.270 nan 0.000 0.433 175 A N 0.914 123.790 122.820 0.092 0.000 1.898 175 A HA -0.104 4.214 4.320 -0.004 0.000 0.216 175 A C 2.032 179.800 177.584 0.307 0.000 1.181 175 A CA 0.949 53.084 52.037 0.163 0.000 0.620 175 A CB -0.481 18.631 19.000 0.185 0.000 0.819 175 A HN 0.273 nan 8.150 nan 0.000 0.442 176 L N -0.876 120.560 121.223 0.355 0.000 2.240 176 L HA -0.061 4.277 4.340 -0.004 0.000 0.211 176 L C 2.833 179.999 176.870 0.494 0.000 1.106 176 L CA 0.701 55.861 54.840 0.533 0.000 0.793 176 L CB -0.358 42.027 42.059 0.543 0.000 0.927 176 L HN 0.413 nan 8.230 nan 0.000 0.446 177 A N -0.014 123.006 122.820 0.333 0.000 2.172 177 A HA -0.130 4.188 4.320 -0.004 0.000 0.216 177 A C 2.045 179.698 177.584 0.116 0.000 1.154 177 A CA 1.038 53.221 52.037 0.243 0.000 0.701 177 A CB -0.258 18.802 19.000 0.100 0.000 0.789 177 A HN 0.332 nan 8.150 nan 0.000 0.465 178 K N -1.376 119.037 120.400 0.023 0.000 2.444 178 K HA 0.209 4.527 4.320 -0.004 0.000 0.193 178 K C -0.807 175.576 176.600 -0.361 0.000 1.024 178 K CA -0.025 56.150 56.287 -0.187 0.000 1.077 178 K CB 0.120 32.441 32.500 -0.299 0.000 0.833 178 K HN 0.440 nan 8.250 nan 0.000 0.517 179 F N 0.937 120.932 119.950 0.074 0.000 2.541 179 F HA 0.221 4.746 4.527 -0.003 0.000 0.331 179 F C 0.521 176.347 175.800 0.044 0.000 1.057 179 F CA -1.284 56.748 58.000 0.053 0.000 0.975 179 F CB 0.847 39.878 39.000 0.051 0.000 1.246 179 F HN -0.177 nan 8.300 nan 0.000 0.484 180 D N 0.545 121.084 120.400 0.231 0.000 2.308 180 D HA 0.317 4.955 4.640 -0.004 0.000 0.251 180 D C 0.556 176.901 176.300 0.075 0.000 1.127 180 D CA 0.504 54.575 54.000 0.117 0.000 0.876 180 D CB 1.176 42.028 40.800 0.086 0.000 1.176 180 D HN 0.805 nan 8.370 nan 0.000 0.446 181 G N 2.848 111.671 108.800 0.038 0.000 2.386 181 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.295 181 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.295 181 G C -0.076 174.772 174.900 -0.086 0.000 0.979 181 G CA -0.230 44.858 45.100 -0.021 0.000 1.193 181 G HN 0.475 nan 8.290 nan 0.000 0.508 182 N N -0.363 118.263 118.700 -0.123 0.000 2.443 182 N HA 0.572 5.310 4.740 -0.004 0.000 0.295 182 N C 0.279 175.459 175.510 -0.550 0.000 1.076 182 N CA -0.656 52.188 53.050 -0.344 0.000 0.919 182 N CB 1.636 39.889 38.487 -0.389 0.000 1.176 182 N HN 0.477 nan 8.380 nan 0.000 0.487 183 R N 1.209 121.302 120.500 -0.678 0.000 2.407 183 R HA 0.462 4.800 4.340 -0.004 0.000 0.303 183 R C -1.462 174.328 176.300 -0.850 0.000 0.981 183 R CA -0.220 55.468 56.100 -0.687 0.000 0.905 183 R CB 0.255 30.087 30.300 -0.780 0.000 1.099 183 R HN 0.347 nan 8.270 nan 0.000 0.459 184 F N 4.418 124.102 119.950 -0.444 0.000 2.482 184 F HA 0.416 4.941 4.527 -0.002 0.000 0.331 184 F C -0.864 174.444 175.800 -0.820 0.000 1.115 184 F CA -0.480 57.216 58.000 -0.507 0.000 0.955 184 F CB 1.437 40.182 39.000 -0.425 0.000 1.136 184 F HN 0.411 nan 8.300 nan 0.000 0.452 185 Y N 3.168 123.342 120.300 -0.210 0.000 2.328 185 Y HA 0.546 5.093 4.550 -0.004 0.000 0.336 185 Y C -1.039 174.808 175.900 -0.088 0.000 0.960 185 Y CA -1.150 56.895 58.100 -0.092 0.000 1.134 185 Y CB 0.991 39.525 38.460 0.123 0.000 1.166 185 Y HN 0.296 nan 8.280 nan 0.000 0.464 186 F N 4.282 124.422 119.950 0.316 0.000 2.402 186 F HA 0.521 5.046 4.527 -0.003 0.000 0.355 186 F C -0.215 175.635 175.800 0.084 0.000 1.123 186 F CA -1.823 56.269 58.000 0.153 0.000 1.021 186 F CB 0.836 39.877 39.000 0.069 0.000 1.160 186 F HN 0.299 nan 8.300 nan 0.000 0.451 187 I N 3.851 124.511 120.570 0.150 0.000 2.371 187 I HA 0.708 4.875 4.170 -0.004 0.000 0.282 187 I C -0.191 175.723 176.117 -0.339 0.000 1.031 187 I CA -0.355 60.836 61.300 -0.181 0.000 1.180 187 I CB 0.706 38.458 38.000 -0.414 0.000 1.336 187 I HN 0.685 nan 8.210 nan 0.000 0.467 188 A N 7.917 130.713 122.820 -0.039 0.000 2.606 188 A HA 0.842 5.160 4.320 -0.004 0.000 0.293 188 A C -2.857 174.966 177.584 0.399 0.000 1.082 188 A CA -1.273 50.911 52.037 0.246 0.000 0.685 188 A CB 1.574 20.667 19.000 0.155 0.000 1.284 188 A HN 0.373 nan 8.150 nan 0.000 0.408 189 P HA 0.050 nan 4.420 nan 0.000 0.268 189 P C -0.166 177.237 177.300 0.172 0.000 1.208 189 P CA 0.184 63.436 63.100 0.253 0.000 0.777 189 P CB 0.748 32.546 31.700 0.162 0.000 0.875 190 D N 1.648 122.127 120.400 0.131 0.000 2.218 190 D HA -0.131 4.507 4.640 -0.004 0.000 0.204 190 D C 1.784 178.123 176.300 0.065 0.000 0.976 190 D CA 1.495 55.550 54.000 0.092 0.000 0.853 190 D CB -0.233 40.614 40.800 0.078 0.000 0.939 190 D HN 0.411 nan 8.370 nan 0.000 0.481 191 A N -0.217 122.647 122.820 0.073 0.000 2.016 191 A HA 0.044 4.362 4.320 -0.004 0.000 0.217 191 A C 1.750 179.365 177.584 0.052 0.000 1.162 191 A CA 0.425 52.499 52.037 0.061 0.000 0.662 191 A CB -0.122 18.925 19.000 0.079 0.000 0.812 191 A HN 0.300 nan 8.150 nan 0.000 0.450 192 L N 0.324 121.592 121.223 0.075 0.000 3.108 192 L HA 0.413 4.751 4.340 -0.004 0.000 0.251 192 L C 0.585 177.458 176.870 0.006 0.000 1.315 192 L CA -0.575 54.298 54.840 0.056 0.000 1.048 192 L CB 0.015 42.160 42.059 0.143 0.000 1.432 192 L HN 0.286 nan 8.230 nan 0.000 0.543 193 A N 0.609 123.409 122.820 -0.034 0.000 2.386 193 A HA 0.376 4.694 4.320 -0.004 0.000 0.248 193 A C 0.177 177.645 177.584 -0.194 0.000 1.082 193 A CA -0.441 51.550 52.037 -0.076 0.000 0.789 193 A CB 0.386 19.352 19.000 -0.055 0.000 1.025 193 A HN 0.377 nan 8.150 nan 0.000 0.490 194 M N 2.221 121.639 119.600 -0.303 0.000 2.251 194 M HA 0.226 4.704 4.480 -0.004 0.000 0.343 194 M C -2.207 173.786 176.300 -0.512 0.000 1.245 194 M CA -1.269 53.727 55.300 -0.505 0.000 1.061 194 M CB -0.311 31.746 32.600 -0.905 0.000 1.723 194 M HN 0.344 nan 8.290 nan 0.000 0.449 195 P HA 0.001 nan 4.420 nan 0.000 0.269 195 P C 0.078 176.975 177.300 -0.673 0.000 1.217 195 P CA -0.227 62.459 63.100 -0.690 0.000 0.783 195 P CB 0.497 31.543 31.700 -1.091 0.000 0.898 196 Q N 1.129 120.661 119.800 -0.446 0.000 2.084 196 Q HA -0.183 4.154 4.340 -0.004 0.000 0.202 196 Q C 1.922 177.757 176.000 -0.276 0.000 0.978 196 Q CA 1.973 57.601 55.803 -0.292 0.000 0.844 196 Q CB -0.929 27.729 28.738 -0.134 0.000 0.898 196 Q HN 0.655 nan 8.270 nan 0.000 0.426 197 Y N -1.587 118.594 120.300 -0.198 0.000 2.569 197 Y HA -0.081 4.467 4.550 -0.003 0.000 0.293 197 Y C 1.625 177.398 175.900 -0.212 0.000 1.144 197 Y CA 0.376 58.369 58.100 -0.178 0.000 1.321 197 Y CB -0.380 37.981 38.460 -0.166 0.000 0.982 197 Y HN -0.009 nan 8.280 nan 0.000 0.558 198 I N 0.243 120.502 120.570 -0.519 0.000 2.628 198 I HA -0.090 4.078 4.170 -0.004 0.000 0.255 198 I C 2.281 178.155 176.117 -0.405 0.000 1.119 198 I CA 0.585 61.625 61.300 -0.434 0.000 1.448 198 I CB -0.916 36.693 38.000 -0.652 0.000 1.133 198 I HN 0.342 nan 8.210 nan 0.000 0.438 199 L N 0.554 121.474 121.223 -0.505 0.000 2.017 199 L HA -0.221 4.117 4.340 -0.004 0.000 0.208 199 L C 2.232 178.991 176.870 -0.184 0.000 1.073 199 L CA 1.387 55.897 54.840 -0.549 0.000 0.745 199 L CB -0.817 40.877 42.059 -0.607 0.000 0.894 199 L HN 0.180 nan 8.230 nan 0.000 0.432 200 D N -0.089 120.247 120.400 -0.106 0.000 2.123 200 D HA -0.236 4.402 4.640 -0.004 0.000 0.196 200 D C 2.157 178.458 176.300 0.003 0.000 0.992 200 D CA 1.262 55.258 54.000 -0.006 0.000 0.833 200 D CB -0.226 40.572 40.800 -0.004 0.000 0.954 200 D HN 0.209 nan 8.370 nan 0.000 0.455 201 M N 0.472 120.052 119.600 -0.033 0.000 2.108 201 M HA -0.141 4.337 4.480 -0.004 0.000 0.261 201 M C 1.990 178.291 176.300 0.001 0.000 1.066 201 M CA 1.156 56.446 55.300 -0.016 0.000 1.107 201 M CB -0.404 32.178 32.600 -0.029 0.000 1.356 201 M HN 0.015 nan 8.290 nan 0.000 0.406 202 L N -0.059 121.152 121.223 -0.019 0.000 2.005 202 L HA -0.237 4.101 4.340 -0.004 0.000 0.207 202 L C 2.219 179.184 176.870 0.158 0.000 1.072 202 L CA 1.328 56.208 54.840 0.067 0.000 0.744 202 L CB -1.135 40.944 42.059 0.033 0.000 0.895 202 L HN 0.220 nan 8.230 nan 0.000 0.433 203 D N 0.103 120.629 120.400 0.209 0.000 2.126 203 D HA -0.287 4.351 4.640 -0.004 0.000 0.190 203 D C 1.985 178.350 176.300 0.109 0.000 1.001 203 D CA 1.642 55.762 54.000 0.200 0.000 0.841 203 D CB -0.289 40.627 40.800 0.194 0.000 0.949 203 D HN 0.393 nan 8.370 nan 0.000 0.446 204 E N 0.977 121.224 120.200 0.078 0.000 2.130 204 E HA -0.214 4.134 4.350 -0.004 0.000 0.196 204 E C 1.315 177.944 176.600 0.047 0.000 0.998 204 E CA 1.071 57.501 56.400 0.049 0.000 0.806 204 E CB 0.048 29.768 29.700 0.033 0.000 0.738 204 E HN 0.220 nan 8.360 nan 0.000 0.459 205 K N -0.999 119.437 120.400 0.059 0.000 2.444 205 K HA 0.071 4.389 4.320 -0.004 0.000 0.193 205 K C 0.911 177.549 176.600 0.064 0.000 1.024 205 K CA 0.445 56.766 56.287 0.057 0.000 1.077 205 K CB 0.377 32.915 32.500 0.064 0.000 0.833 205 K HN 0.313 nan 8.250 nan 0.000 0.517 206 G N 1.864 110.708 108.800 0.073 0.000 2.160 206 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.251 206 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.251 206 G C 0.114 175.060 174.900 0.077 0.000 1.008 206 G CA -0.231 44.905 45.100 0.060 0.000 0.724 206 G HN 0.147 nan 8.290 nan 0.000 0.514 207 I N 1.024 121.674 120.570 0.134 0.000 2.529 207 I HA 0.490 4.658 4.170 -0.004 0.000 0.284 207 I C 1.049 177.285 176.117 0.198 0.000 1.082 207 I CA -0.248 61.161 61.300 0.182 0.000 1.406 207 I CB 0.888 39.062 38.000 0.290 0.000 1.405 207 I HN 0.364 nan 8.210 nan 0.000 0.548 208 A N 8.768 131.645 122.820 0.095 0.000 2.289 208 A HA 0.611 4.929 4.320 -0.004 0.000 0.298 208 A C -0.592 177.018 177.584 0.044 0.000 1.208 208 A CA -0.489 51.537 52.037 -0.018 0.000 0.845 208 A CB 0.455 19.376 19.000 -0.131 0.000 1.125 208 A HN 0.803 nan 8.150 nan 0.000 0.517 209 W N 1.361 122.576 121.300 -0.142 0.000 3.127 209 W HA 0.703 5.361 4.660 -0.003 0.000 0.330 209 W C -1.046 175.320 176.519 -0.254 0.000 1.187 209 W CA -0.633 56.557 57.345 -0.258 0.000 1.198 209 W CB 0.949 30.301 29.460 -0.179 0.000 1.408 209 W HN 0.934 nan 8.180 nan 0.000 0.529 210 S N 1.933 117.543 115.700 -0.150 0.000 2.564 210 S HA 0.746 5.214 4.470 -0.004 0.000 0.274 210 S C -1.122 173.326 174.600 -0.254 0.000 1.124 210 S CA -1.035 57.010 58.200 -0.259 0.000 0.869 210 S CB 2.250 65.305 63.200 -0.242 0.000 1.105 210 S HN 0.511 nan 8.310 nan 0.000 0.472 211 L N 2.935 123.985 121.223 -0.288 0.000 2.325 211 L HA 0.616 4.954 4.340 -0.004 0.000 0.279 211 L C -0.247 176.304 176.870 -0.531 0.000 1.054 211 L CA -0.614 54.115 54.840 -0.185 0.000 0.804 211 L CB 0.792 42.894 42.059 0.072 0.000 1.200 211 L HN 0.705 nan 8.230 nan 0.000 0.436 212 H N 0.766 119.916 119.070 0.133 0.000 2.928 212 H HA 0.307 4.861 4.556 -0.003 0.000 0.371 212 H C -0.176 175.198 175.328 0.077 0.000 1.186 212 H CA -0.687 55.416 56.048 0.091 0.000 1.134 212 H CB 2.240 32.045 29.762 0.073 0.000 1.824 212 H HN 0.481 nan 8.280 nan 0.000 0.554 213 S N 0.491 116.327 115.700 0.226 0.000 2.497 213 S HA 0.038 4.506 4.470 -0.004 0.000 0.218 213 S C 0.734 175.496 174.600 0.270 0.000 1.023 213 S CA 0.086 58.427 58.200 0.235 0.000 0.913 213 S CB 0.371 63.689 63.200 0.196 0.000 0.800 213 S HN 0.660 nan 8.310 nan 0.000 0.505 214 S N 0.061 115.867 115.700 0.177 0.000 2.542 214 S HA 0.621 5.088 4.470 -0.004 0.000 0.293 214 S C 0.718 175.348 174.600 0.051 0.000 1.089 214 S CA -0.821 57.471 58.200 0.155 0.000 0.961 214 S CB 1.061 64.331 63.200 0.118 0.000 1.062 214 S HN 0.100 nan 8.310 nan 0.000 0.483 215 I N 1.222 121.823 120.570 0.053 0.000 2.072 215 I HA -0.153 4.015 4.170 -0.004 0.000 0.235 215 I C 2.863 178.939 176.117 -0.068 0.000 1.058 215 I CA 1.963 63.249 61.300 -0.023 0.000 1.320 215 I CB -0.510 37.505 38.000 0.024 0.000 1.047 215 I HN 0.993 nan 8.210 nan 0.000 0.397 216 E N 1.603 121.787 120.200 -0.028 0.000 2.236 216 E HA -0.354 3.994 4.350 -0.004 0.000 0.205 216 E C 1.909 178.449 176.600 -0.100 0.000 1.028 216 E CA 2.087 58.456 56.400 -0.051 0.000 0.827 216 E CB -0.393 29.319 29.700 0.020 0.000 0.735 216 E HN 0.456 nan 8.360 nan 0.000 0.470 217 E N -0.378 119.767 120.200 -0.091 0.000 2.339 217 E HA -0.190 4.158 4.350 -0.004 0.000 0.201 217 E C 1.248 177.687 176.600 -0.267 0.000 1.015 217 E CA 1.562 57.883 56.400 -0.132 0.000 0.841 217 E CB 0.075 29.721 29.700 -0.092 0.000 0.754 217 E HN 0.407 nan 8.360 nan 0.000 0.508 218 V N -3.375 116.336 119.914 -0.338 0.000 3.392 218 V HA 0.170 4.288 4.120 -0.004 0.000 0.294 218 V C 1.425 177.278 176.094 -0.402 0.000 1.561 218 V CA 0.243 62.238 62.300 -0.507 0.000 1.056 218 V CB 0.201 31.499 31.823 -0.875 0.000 0.882 218 V HN 0.053 nan 8.190 nan 0.000 0.440 219 M N 2.833 122.269 119.600 -0.274 0.000 2.149 219 M HA 0.080 4.558 4.480 -0.004 0.000 0.261 219 M C 2.030 178.183 176.300 -0.244 0.000 1.064 219 M CA 2.652 57.810 55.300 -0.237 0.000 1.102 219 M CB -0.575 31.906 32.600 -0.198 0.000 1.369 219 M HN 0.497 nan 8.290 nan 0.000 0.408 220 A N 0.001 122.683 122.820 -0.231 0.000 2.015 220 A HA -0.138 4.179 4.320 -0.004 0.000 0.219 220 A C 1.722 179.185 177.584 -0.202 0.000 1.163 220 A CA 1.675 53.591 52.037 -0.203 0.000 0.646 220 A CB -0.847 18.055 19.000 -0.163 0.000 0.806 220 A HN 0.779 nan 8.150 nan 0.000 0.448 221 E N -0.058 120.002 120.200 -0.233 0.000 2.651 221 E HA 0.320 4.668 4.350 -0.004 0.000 0.208 221 E C -0.187 176.268 176.600 -0.241 0.000 0.997 221 E CA -0.131 56.122 56.400 -0.244 0.000 1.020 221 E CB -0.051 29.547 29.700 -0.170 0.000 1.052 221 E HN 0.331 nan 8.360 nan 0.000 0.465 222 V N -1.448 118.335 119.914 -0.218 0.000 2.532 222 V HA 0.382 4.500 4.120 -0.004 0.000 0.295 222 V C -0.263 175.784 176.094 -0.079 0.000 1.041 222 V CA -0.500 61.731 62.300 -0.115 0.000 0.926 222 V CB 1.790 33.524 31.823 -0.148 0.000 0.992 222 V HN -0.071 nan 8.190 nan 0.000 0.457 223 D N 2.835 123.229 120.400 -0.010 0.000 2.338 223 D HA 0.301 4.939 4.640 -0.004 0.000 0.208 223 D C 0.093 176.390 176.300 -0.005 0.000 0.997 223 D CA 0.749 54.732 54.000 -0.028 0.000 0.880 223 D CB 0.387 41.176 40.800 -0.018 0.000 0.980 223 D HN 0.440 nan 8.370 nan 0.000 0.509 224 I N 1.480 122.073 120.570 0.039 0.000 2.512 224 I HA 0.244 4.412 4.170 -0.004 0.000 0.287 224 I C -1.274 174.915 176.117 0.119 0.000 1.069 224 I CA -0.860 60.488 61.300 0.080 0.000 1.056 224 I CB 2.079 40.142 38.000 0.105 0.000 1.229 224 I HN -0.116 nan 8.210 nan 0.000 0.429 225 L N 8.361 129.655 121.223 0.118 0.000 2.283 225 L HA 0.378 4.716 4.340 -0.004 0.000 0.281 225 L C -1.251 175.729 176.870 0.183 0.000 1.033 225 L CA -0.367 54.546 54.840 0.122 0.000 0.848 225 L CB 0.559 42.650 42.059 0.054 0.000 1.226 225 L HN 0.400 nan 8.230 nan 0.000 0.429 226 Y N 6.086 126.436 120.300 0.083 0.000 2.595 226 Y HA 0.435 4.983 4.550 -0.004 0.000 0.347 226 Y C -0.128 175.771 175.900 -0.001 0.000 1.025 226 Y CA -0.617 57.521 58.100 0.064 0.000 1.295 226 Y CB 0.415 38.930 38.460 0.091 0.000 1.147 226 Y HN 0.475 nan 8.280 nan 0.000 0.515 227 M N 4.392 123.856 119.600 -0.227 0.000 2.235 227 M HA 0.272 4.750 4.480 -0.004 0.000 0.351 227 M C 0.260 176.127 176.300 -0.721 0.000 1.178 227 M CA -0.054 55.080 55.300 -0.277 0.000 1.143 227 M CB 0.885 33.408 32.600 -0.128 0.000 1.530 227 M HN 0.644 nan 8.290 nan 0.000 0.461 228 T N 0.262 114.570 114.554 -0.409 0.000 2.906 228 T HA 0.644 4.992 4.350 -0.004 0.000 0.295 228 T C -0.480 174.176 174.700 -0.073 0.000 1.075 228 T CA -1.127 60.744 62.100 -0.381 0.000 1.005 228 T CB 2.532 71.362 68.868 -0.064 0.000 1.136 228 T HN 0.757 nan 8.240 nan 0.000 0.498 229 R N 1.505 122.048 120.500 0.071 0.000 2.410 229 R HA 0.551 4.889 4.340 -0.004 0.000 0.288 229 R C -0.660 175.709 176.300 0.115 0.000 1.051 229 R CA -0.643 55.551 56.100 0.156 0.000 1.021 229 R CB 0.775 31.186 30.300 0.186 0.000 1.032 229 R HN 0.608 nan 8.270 nan 0.000 0.481 230 V N 5.512 125.490 119.914 0.106 0.000 2.450 230 V HA -0.026 4.092 4.120 -0.004 0.000 0.281 230 V C 0.364 176.504 176.094 0.078 0.000 1.019 230 V CA 0.117 62.479 62.300 0.104 0.000 1.062 230 V CB 1.136 33.013 31.823 0.089 0.000 0.979 230 V HN 0.744 nan 8.190 nan 0.000 0.477 231 Q N 5.070 124.919 119.800 0.082 0.000 2.780 231 Q HA 0.058 4.396 4.340 -0.004 0.000 0.234 231 Q C 1.105 177.080 176.000 -0.041 0.000 1.355 231 Q CA -0.039 55.780 55.803 0.026 0.000 0.919 231 Q CB -0.219 28.539 28.738 0.033 0.000 1.645 231 Q HN 0.682 nan 8.270 nan 0.000 0.568 232 K N 1.399 121.790 120.400 -0.014 0.000 2.059 232 K HA -0.234 4.084 4.320 -0.004 0.000 0.212 232 K C 1.725 178.303 176.600 -0.037 0.000 1.050 232 K CA 1.730 58.001 56.287 -0.026 0.000 0.927 232 K CB 0.076 32.552 32.500 -0.040 0.000 0.714 232 K HN 0.479 nan 8.250 nan 0.000 0.447 233 E N 1.342 121.519 120.200 -0.039 0.000 2.401 233 E HA -0.216 4.132 4.350 -0.004 0.000 0.199 233 E C 1.302 177.858 176.600 -0.073 0.000 1.023 233 E CA 1.182 57.562 56.400 -0.033 0.000 0.859 233 E CB -0.049 29.643 29.700 -0.013 0.000 0.780 233 E HN 0.398 nan 8.360 nan 0.000 0.523 234 R N 0.233 120.622 120.500 -0.185 0.000 2.307 234 R HA 0.331 4.669 4.340 -0.004 0.000 0.200 234 R C 0.933 176.887 176.300 -0.577 0.000 0.893 234 R CA -0.238 55.648 56.100 -0.356 0.000 1.042 234 R CB 0.390 30.421 30.300 -0.448 0.000 1.059 234 R HN 0.084 nan 8.270 nan 0.000 0.530 235 L N 1.905 122.879 121.223 -0.415 0.000 2.483 235 L HA 0.027 4.365 4.340 -0.004 0.000 0.275 235 L C 0.143 176.962 176.870 -0.084 0.000 1.220 235 L CA 0.111 54.811 54.840 -0.233 0.000 0.833 235 L CB 0.177 42.283 42.059 0.078 0.000 1.102 235 L HN 0.041 nan 8.230 nan 0.000 0.490 236 D N 1.285 121.620 120.400 -0.109 0.000 2.185 236 D HA 0.269 4.907 4.640 -0.004 0.000 0.247 236 D C -1.905 174.036 176.300 -0.598 0.000 1.027 236 D CA -1.798 52.072 54.000 -0.217 0.000 0.861 236 D CB 2.007 42.753 40.800 -0.091 0.000 1.202 236 D HN 0.125 nan 8.370 nan 0.000 0.453 237 P HA -0.213 nan 4.420 nan 0.000 0.218 237 P C 0.750 177.595 177.300 -0.758 0.000 1.147 237 P CA 1.345 63.578 63.100 -1.444 0.000 0.827 237 P CB -0.002 31.364 31.700 -0.557 0.000 0.778 238 S N -1.921 113.555 115.700 -0.373 0.000 2.660 238 S HA 0.015 4.483 4.470 -0.004 0.000 0.223 238 S C 1.037 175.579 174.600 -0.096 0.000 0.963 238 S CA 0.417 58.517 58.200 -0.166 0.000 0.932 238 S CB -0.758 62.387 63.200 -0.092 0.000 0.775 238 S HN 0.276 nan 8.310 nan 0.000 0.531 239 E N -0.640 119.481 120.200 -0.131 0.000 2.676 239 E HA 0.182 4.529 4.350 -0.004 0.000 0.222 239 E C -0.254 176.438 176.600 0.153 0.000 0.968 239 E CA -0.255 56.163 56.400 0.031 0.000 1.090 239 E CB 0.132 29.884 29.700 0.086 0.000 1.066 239 E HN 0.415 nan 8.360 nan 0.000 0.496 240 Y N 0.580 120.895 120.300 0.026 0.000 2.716 240 Y HA 0.009 4.556 4.550 -0.004 0.000 0.302 240 Y C 2.010 177.918 175.900 0.014 0.000 1.160 240 Y CA 0.321 58.430 58.100 0.014 0.000 1.362 240 Y CB -0.676 37.788 38.460 0.007 0.000 0.988 240 Y HN 0.167 nan 8.280 nan 0.000 0.546 241 A N -0.069 122.852 122.820 0.168 0.000 1.975 241 A HA -0.080 4.238 4.320 -0.004 0.000 0.215 241 A C 1.893 179.522 177.584 0.074 0.000 1.170 241 A CA 0.860 52.955 52.037 0.096 0.000 0.656 241 A CB -0.275 18.767 19.000 0.069 0.000 0.821 241 A HN 0.358 nan 8.150 nan 0.000 0.449 242 N N 0.272 119.030 118.700 0.096 0.000 2.383 242 N HA -0.018 4.720 4.740 -0.004 0.000 0.192 242 N C 1.389 176.945 175.510 0.075 0.000 1.141 242 N CA 0.656 53.754 53.050 0.080 0.000 0.851 242 N CB 0.487 39.040 38.487 0.110 0.000 0.976 242 N HN 0.291 nan 8.380 nan 0.000 0.465 243 V N 0.996 120.953 119.914 0.072 0.000 2.332 243 V HA -0.153 3.965 4.120 -0.004 0.000 0.248 243 V C 1.152 177.253 176.094 0.012 0.000 1.055 243 V CA 1.504 63.824 62.300 0.033 0.000 1.038 243 V CB -0.160 31.647 31.823 -0.027 0.000 0.651 243 V HN 0.188 nan 8.190 nan 0.000 0.450 244 K N 0.747 121.147 120.400 0.000 0.000 2.350 244 K HA 0.391 4.709 4.320 -0.004 0.000 0.279 244 K C 0.119 176.710 176.600 -0.015 0.000 1.027 244 K CA 0.159 56.439 56.287 -0.012 0.000 0.969 244 K CB 0.907 33.394 32.500 -0.021 0.000 0.954 244 K HN 0.458 nan 8.250 nan 0.000 0.474 245 A N 3.668 126.483 122.820 -0.008 0.000 2.561 245 A HA -0.064 4.254 4.320 -0.004 0.000 0.251 245 A C 0.877 178.411 177.584 -0.082 0.000 1.062 245 A CA 0.265 52.299 52.037 -0.005 0.000 0.761 245 A CB 0.309 19.323 19.000 0.024 0.000 0.986 245 A HN 1.025 nan 8.150 nan 0.000 0.510 246 Q N 1.524 121.210 119.800 -0.189 0.000 2.204 246 Q HA 0.115 4.453 4.340 -0.004 0.000 0.198 246 Q C -0.836 174.784 176.000 -0.633 0.000 0.946 246 Q CA 0.735 56.244 55.803 -0.489 0.000 0.859 246 Q CB 0.204 28.466 28.738 -0.793 0.000 0.946 246 Q HN 0.776 nan 8.270 nan 0.000 0.474 247 F N 0.707 120.690 119.950 0.055 0.000 2.347 247 F HA 0.360 4.886 4.527 -0.003 0.000 0.366 247 F C -0.724 175.104 175.800 0.048 0.000 1.107 247 F CA -0.914 57.119 58.000 0.055 0.000 1.058 247 F CB 1.504 40.543 39.000 0.066 0.000 1.236 247 F HN -0.309 nan 8.300 nan 0.000 0.456 248 V N 5.490 125.493 119.914 0.149 0.000 2.277 248 V HA 0.211 4.329 4.120 -0.004 0.000 0.269 248 V C -0.141 176.017 176.094 0.106 0.000 1.036 248 V CA -0.702 61.661 62.300 0.105 0.000 0.821 248 V CB 1.040 32.896 31.823 0.056 0.000 1.052 248 V HN 0.561 nan 8.190 nan 0.000 0.462 249 L N 6.040 127.330 121.223 0.111 0.000 2.455 249 L HA 0.363 4.701 4.340 -0.004 0.000 0.272 249 L C 0.264 177.184 176.870 0.085 0.000 1.174 249 L CA 0.807 55.706 54.840 0.097 0.000 0.869 249 L CB 0.305 42.422 42.059 0.098 0.000 1.130 249 L HN 0.735 nan 8.230 nan 0.000 0.474 250 R N 3.882 124.430 120.500 0.080 0.000 2.807 250 R HA 0.662 5.000 4.340 -0.004 0.000 0.276 250 R C 0.777 177.126 176.300 0.082 0.000 0.979 250 R CA -0.054 56.091 56.100 0.075 0.000 0.928 250 R CB 1.635 31.973 30.300 0.062 0.000 1.191 250 R HN 0.770 nan 8.270 nan 0.000 0.471 251 A N 1.413 124.284 122.820 0.084 0.000 1.986 251 A HA -0.191 4.127 4.320 -0.004 0.000 0.220 251 A C 1.611 179.249 177.584 0.091 0.000 1.171 251 A CA 2.184 54.277 52.037 0.092 0.000 0.640 251 A CB -0.711 18.341 19.000 0.087 0.000 0.811 251 A HN 0.821 nan 8.150 nan 0.000 0.451 252 S N -0.803 114.944 115.700 0.078 0.000 2.603 252 S HA 0.016 4.484 4.470 -0.004 0.000 0.220 252 S C 0.410 175.085 174.600 0.125 0.000 0.967 252 S CA 0.740 58.986 58.200 0.076 0.000 0.920 252 S CB -0.138 63.083 63.200 0.035 0.000 0.773 252 S HN 0.494 nan 8.310 nan 0.000 0.529 253 D N 1.382 121.859 120.400 0.127 0.000 2.360 253 D HA 0.228 4.866 4.640 -0.004 0.000 0.210 253 D C 0.904 177.265 176.300 0.101 0.000 1.047 253 D CA 0.236 54.328 54.000 0.152 0.000 0.854 253 D CB 0.073 40.925 40.800 0.087 0.000 0.936 253 D HN 0.432 nan 8.370 nan 0.000 0.514 254 L N 1.441 122.704 121.223 0.067 0.000 2.728 254 L HA 0.132 4.470 4.340 -0.004 0.000 0.235 254 L C 1.998 178.834 176.870 -0.056 0.000 1.197 254 L CA -0.191 54.600 54.840 -0.081 0.000 0.992 254 L CB -0.317 41.690 42.059 -0.085 0.000 1.263 254 L HN 0.119 nan 8.230 nan 0.000 0.484 255 H N 0.853 119.907 119.070 -0.027 0.000 2.357 255 H HA -0.136 4.418 4.556 -0.004 0.000 0.301 255 H C 0.666 175.983 175.328 -0.018 0.000 1.082 255 H CA 1.532 57.576 56.048 -0.006 0.000 1.342 255 H CB -0.455 29.305 29.762 -0.003 0.000 1.389 255 H HN 0.615 nan 8.280 nan 0.000 0.511 256 N N 0.875 119.083 118.700 -0.820 0.000 2.671 256 N HA 0.438 5.176 4.740 -0.004 0.000 0.303 256 N C -0.494 174.812 175.510 -0.340 0.000 1.351 256 N CA -0.121 52.641 53.050 -0.480 0.000 0.991 256 N CB 0.737 38.910 38.487 -0.524 0.000 1.307 256 N HN 0.328 nan 8.380 nan 0.000 0.512 257 A N 1.033 123.687 122.820 -0.276 0.000 2.301 257 A HA 0.262 4.580 4.320 -0.004 0.000 0.312 257 A C 0.266 177.764 177.584 -0.143 0.000 1.182 257 A CA -0.712 51.160 52.037 -0.276 0.000 0.826 257 A CB 0.763 19.460 19.000 -0.505 0.000 1.134 257 A HN 0.434 nan 8.150 nan 0.000 0.501 258 K N 1.613 121.936 120.400 -0.129 0.000 2.527 258 K HA 0.159 4.477 4.320 -0.004 0.000 0.278 258 K C 1.396 178.019 176.600 0.039 0.000 0.981 258 K CA 0.493 56.739 56.287 -0.067 0.000 1.009 258 K CB 0.474 32.915 32.500 -0.099 0.000 0.895 258 K HN 0.793 nan 8.250 nan 0.000 0.493 259 A N 4.151 126.988 122.820 0.028 0.000 1.892 259 A HA -0.259 4.059 4.320 -0.004 0.000 0.218 259 A C 1.644 179.240 177.584 0.021 0.000 1.188 259 A CA 2.075 54.138 52.037 0.043 0.000 0.631 259 A CB -0.700 18.290 19.000 -0.017 0.000 0.822 259 A HN 1.007 nan 8.150 nan 0.000 0.447 260 N N -0.703 117.982 118.700 -0.025 0.000 2.309 260 N HA -0.098 4.640 4.740 -0.004 0.000 0.182 260 N C 0.980 176.466 175.510 -0.040 0.000 1.018 260 N CA 0.650 53.659 53.050 -0.068 0.000 0.876 260 N CB -0.574 37.861 38.487 -0.087 0.000 0.972 260 N HN 0.416 nan 8.380 nan 0.000 0.434 261 M N 1.535 121.153 119.600 0.029 0.000 2.209 261 M HA -0.068 4.410 4.480 -0.004 0.000 0.361 261 M C -0.482 175.904 176.300 0.143 0.000 1.211 261 M CA 1.062 56.391 55.300 0.047 0.000 0.899 261 M CB 0.131 32.710 32.600 -0.035 0.000 1.817 261 M HN 0.051 nan 8.290 nan 0.000 0.476 262 K N 3.856 124.285 120.400 0.049 0.000 2.464 262 K HA 0.527 4.845 4.320 -0.004 0.000 0.253 262 K C -1.543 175.118 176.600 0.102 0.000 0.933 262 K CA -0.679 55.641 56.287 0.053 0.000 0.801 262 K CB 2.236 34.669 32.500 -0.111 0.000 1.271 262 K HN 0.518 nan 8.250 nan 0.000 0.430 263 V N 4.360 124.366 119.914 0.154 0.000 2.407 263 V HA 0.467 4.585 4.120 -0.004 0.000 0.278 263 V C 0.111 176.362 176.094 0.261 0.000 1.037 263 V CA -0.683 61.736 62.300 0.197 0.000 0.900 263 V CB 0.947 32.922 31.823 0.253 0.000 0.983 263 V HN 0.482 nan 8.190 nan 0.000 0.459 264 L N 4.500 125.864 121.223 0.235 0.000 2.341 264 L HA 0.728 5.066 4.340 -0.004 0.000 0.267 264 L C -0.806 176.062 176.870 -0.003 0.000 1.009 264 L CA -0.763 54.202 54.840 0.209 0.000 0.819 264 L CB 2.301 44.496 42.059 0.226 0.000 1.323 264 L HN 0.604 nan 8.230 nan 0.000 0.425 265 H N 2.615 121.599 119.070 -0.144 0.000 3.099 265 H HA 0.203 4.757 4.556 -0.004 0.000 0.342 265 H C -2.477 172.711 175.328 -0.234 0.000 1.054 265 H CA -1.201 54.640 56.048 -0.345 0.000 1.328 265 H CB 3.235 32.783 29.762 -0.357 0.000 1.876 265 H HN 0.249 nan 8.280 nan 0.000 0.495 266 P HA -0.037 nan 4.420 nan 0.000 0.221 266 P C -0.046 177.361 177.300 0.179 0.000 1.150 266 P CA 0.557 63.716 63.100 0.098 0.000 0.800 266 P CB 1.285 33.038 31.700 0.088 0.000 0.787 267 L N -2.627 118.802 121.223 0.343 0.000 0.585 267 L HA -0.087 4.251 4.340 -0.004 0.000 0.356 267 L C -2.331 174.590 176.870 0.086 0.000 0.963 267 L CA -0.830 54.021 54.840 0.020 0.000 1.223 267 L CB -1.928 40.102 42.059 -0.048 0.000 0.011 267 L HN 0.067 nan 8.230 nan 0.000 0.091 268 P HA 0.302 nan 4.420 nan 0.000 0.276 268 P C -1.461 175.700 177.300 -0.232 0.000 1.252 268 P CA -0.536 62.502 63.100 -0.103 0.000 0.802 268 P CB 0.903 32.583 31.700 -0.033 0.000 1.035 269 R N 0.411 120.660 120.500 -0.417 0.000 2.474 269 R HA 0.521 4.858 4.340 -0.004 0.000 0.295 269 R C 0.089 176.286 176.300 -0.172 0.000 0.980 269 R CA -0.915 54.920 56.100 -0.441 0.000 0.934 269 R CB 0.826 30.729 30.300 -0.660 0.000 1.101 269 R HN 0.113 nan 8.270 nan 0.000 0.469 270 V N 0.817 120.686 119.914 -0.076 0.000 2.597 270 V HA -0.061 4.056 4.120 -0.004 0.000 0.220 270 V C 1.042 177.114 176.094 -0.037 0.000 1.134 270 V CA 1.416 63.692 62.300 -0.039 0.000 1.159 270 V CB -0.162 31.656 31.823 -0.008 0.000 0.788 270 V HN 1.070 nan 8.190 nan 0.000 0.502 271 D N -0.537 119.855 120.400 -0.013 0.000 2.520 271 D HA -0.048 4.590 4.640 -0.004 0.000 0.223 271 D C 1.413 177.720 176.300 0.012 0.000 1.186 271 D CA 0.335 54.331 54.000 -0.006 0.000 0.821 271 D CB -0.186 40.614 40.800 0.000 0.000 1.072 271 D HN 0.605 nan 8.370 nan 0.000 0.518 272 E N 1.311 121.529 120.200 0.030 0.000 2.265 272 E HA -0.102 4.246 4.350 -0.004 0.000 0.196 272 E C 0.644 177.279 176.600 0.058 0.000 0.996 272 E CA 0.543 56.987 56.400 0.073 0.000 0.832 272 E CB 0.191 29.970 29.700 0.131 0.000 0.756 272 E HN 0.404 nan 8.360 nan 0.000 0.491 273 I N 1.563 122.132 120.570 -0.002 0.000 2.476 273 I HA 0.313 4.481 4.170 -0.004 0.000 0.281 273 I C -0.105 176.006 176.117 -0.010 0.000 1.040 273 I CA -0.950 60.341 61.300 -0.016 0.000 1.094 273 I CB 1.670 39.590 38.000 -0.135 0.000 1.219 273 I HN -0.024 nan 8.210 nan 0.000 0.450 274 A N 3.690 126.531 122.820 0.035 0.000 2.507 274 A HA 0.174 4.492 4.320 -0.004 0.000 0.235 274 A C 1.476 179.099 177.584 0.064 0.000 1.070 274 A CA 0.445 52.508 52.037 0.043 0.000 0.768 274 A CB 0.137 19.169 19.000 0.053 0.000 1.011 274 A HN 0.855 nan 8.150 nan 0.000 0.502 275 T N -1.383 113.210 114.554 0.065 0.000 3.072 275 T HA -0.077 4.271 4.350 -0.004 0.000 0.266 275 T C 0.759 175.526 174.700 0.110 0.000 1.127 275 T CA 1.193 63.352 62.100 0.097 0.000 1.107 275 T CB -0.434 68.483 68.868 0.081 0.000 0.910 275 T HN 0.777 nan 8.240 nan 0.000 0.513 276 D N 1.245 121.700 120.400 0.091 0.000 2.363 276 D HA -0.017 4.620 4.640 -0.004 0.000 0.220 276 D C 1.662 178.027 176.300 0.108 0.000 0.994 276 D CA 0.080 54.132 54.000 0.087 0.000 0.890 276 D CB -0.574 40.268 40.800 0.069 0.000 0.906 276 D HN 0.417 nan 8.370 nan 0.000 0.530 277 V N 0.715 120.711 119.914 0.136 0.000 2.788 277 V HA -0.114 4.004 4.120 -0.004 0.000 0.251 277 V C 1.505 177.709 176.094 0.183 0.000 1.068 277 V CA 1.131 63.531 62.300 0.167 0.000 1.090 277 V CB -0.330 31.616 31.823 0.205 0.000 0.710 277 V HN 0.019 nan 8.190 nan 0.000 0.467 278 D N 1.673 122.200 120.400 0.213 0.000 2.172 278 D HA -0.218 4.420 4.640 -0.004 0.000 0.196 278 D C 2.022 178.399 176.300 0.128 0.000 0.999 278 D CA 1.687 55.819 54.000 0.220 0.000 0.856 278 D CB -0.186 40.783 40.800 0.281 0.000 0.934 278 D HN 0.632 nan 8.370 nan 0.000 0.453 279 K N 0.334 120.798 120.400 0.107 0.000 2.374 279 K HA 0.076 4.394 4.320 -0.004 0.000 0.196 279 K C 0.560 177.197 176.600 0.062 0.000 1.023 279 K CA -0.017 56.315 56.287 0.074 0.000 1.103 279 K CB 0.052 32.589 32.500 0.062 0.000 0.848 279 K HN 0.088 nan 8.250 nan 0.000 0.528 280 T N -0.146 114.456 114.554 0.079 0.000 2.860 280 T HA 0.146 4.493 4.350 -0.004 0.000 0.299 280 T C -1.366 173.357 174.700 0.038 0.000 1.045 280 T CA -1.499 60.648 62.100 0.077 0.000 1.071 280 T CB 0.904 69.859 68.868 0.146 0.000 0.985 280 T HN -0.061 nan 8.240 nan 0.000 0.537 281 P HA -0.024 nan 4.420 nan 0.000 0.242 281 P C 0.864 178.061 177.300 -0.171 0.000 1.197 281 P CA 0.760 63.795 63.100 -0.108 0.000 0.765 281 P CB -0.007 31.579 31.700 -0.190 0.000 0.936 282 H N 0.128 119.226 119.070 0.048 0.000 2.497 282 H HA 0.248 4.801 4.556 -0.004 0.000 0.282 282 H C 0.986 176.341 175.328 0.046 0.000 1.003 282 H CA 0.187 56.254 56.048 0.032 0.000 1.307 282 H CB -0.180 29.594 29.762 0.021 0.000 1.437 282 H HN 0.098 nan 8.280 nan 0.000 0.544 283 A N 0.843 123.717 122.820 0.091 0.000 2.524 283 A HA -0.013 4.305 4.320 -0.004 0.000 0.250 283 A C 0.261 177.764 177.584 -0.135 0.000 1.078 283 A CA 0.131 52.047 52.037 -0.202 0.000 0.761 283 A CB -0.238 18.571 19.000 -0.318 0.000 1.012 283 A HN 0.707 nan 8.150 nan 0.000 0.500 284 W N 3.784 124.748 121.300 -0.560 0.000 1.460 284 W HA 0.074 4.732 4.660 -0.002 0.000 0.226 284 W C -0.075 176.302 176.519 -0.238 0.000 0.808 284 W CA -0.004 57.165 57.345 -0.293 0.000 1.278 284 W CB 0.123 29.522 29.460 -0.101 0.000 0.927 284 W HN 1.047 nan 8.180 nan 0.000 0.442 285 Y N -1.640 118.641 120.300 -0.032 0.000 2.421 285 Y HA -0.021 4.527 4.550 -0.003 0.000 0.292 285 Y C 1.679 177.467 175.900 -0.186 0.000 1.136 285 Y CA 0.807 58.822 58.100 -0.142 0.000 1.255 285 Y CB -1.523 36.774 38.460 -0.271 0.000 0.991 285 Y HN -0.220 nan 8.280 nan 0.000 0.552 286 F N 0.585 120.530 119.950 -0.008 0.000 2.270 286 F HA -0.025 4.500 4.527 -0.003 0.000 0.295 286 F C 2.161 177.857 175.800 -0.173 0.000 1.087 286 F CA 0.580 58.551 58.000 -0.048 0.000 1.365 286 F CB -0.828 38.128 39.000 -0.073 0.000 1.056 286 F HN 0.011 nan 8.300 nan 0.000 0.506 287 Q N 0.187 119.841 119.800 -0.244 0.000 2.079 287 Q HA -0.218 4.120 4.340 -0.004 0.000 0.200 287 Q C 2.255 178.199 176.000 -0.093 0.000 0.974 287 Q CA 1.638 57.185 55.803 -0.426 0.000 0.840 287 Q CB -0.548 27.332 28.738 -1.429 0.000 0.898 287 Q HN 0.520 nan 8.270 nan 0.000 0.430 288 Q N -0.064 119.744 119.800 0.014 0.000 2.096 288 Q HA -0.212 4.126 4.340 -0.004 0.000 0.204 288 Q C 1.878 177.963 176.000 0.143 0.000 0.982 288 Q CA 1.619 57.540 55.803 0.197 0.000 0.850 288 Q CB -0.229 28.657 28.738 0.247 0.000 0.901 288 Q HN 0.398 nan 8.270 nan 0.000 0.422 289 A N 0.530 123.419 122.820 0.115 0.000 1.902 289 A HA -0.099 4.219 4.320 -0.004 0.000 0.217 289 A C 2.305 179.898 177.584 0.015 0.000 1.181 289 A CA 1.604 53.695 52.037 0.090 0.000 0.623 289 A CB -1.306 17.779 19.000 0.142 0.000 0.818 289 A HN 0.618 nan 8.150 nan 0.000 0.443 290 G N -0.465 108.333 108.800 -0.005 0.000 2.443 290 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.219 290 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.219 290 G C 1.302 176.077 174.900 -0.208 0.000 1.131 290 G CA 0.931 45.969 45.100 -0.104 0.000 0.775 290 G HN 0.715 nan 8.290 nan 0.000 0.547 291 N N 0.417 119.113 118.700 -0.005 0.000 2.520 291 N HA -0.018 4.720 4.740 -0.004 0.000 0.185 291 N C 2.215 177.652 175.510 -0.122 0.000 1.068 291 N CA 0.288 53.394 53.050 0.093 0.000 0.911 291 N CB -0.011 38.768 38.487 0.487 0.000 0.961 291 N HN 0.328 nan 8.380 nan 0.000 0.446 292 G N 0.812 109.535 108.800 -0.128 0.000 2.509 292 G HA2 -0.140 3.818 3.960 -0.004 0.000 0.218 292 G HA3 -0.140 3.818 3.960 -0.004 0.000 0.218 292 G C 1.348 176.079 174.900 -0.283 0.000 1.124 292 G CA 0.226 45.230 45.100 -0.159 0.000 0.776 292 G HN 0.174 nan 8.290 nan 0.000 0.547 293 I N 0.261 120.581 120.570 -0.418 0.000 2.333 293 I HA 0.044 4.211 4.170 -0.004 0.000 0.246 293 I C 2.276 178.135 176.117 -0.429 0.000 1.106 293 I CA 0.701 61.717 61.300 -0.475 0.000 1.411 293 I CB -0.976 36.636 38.000 -0.647 0.000 1.082 293 I HN 0.099 nan 8.210 nan 0.000 0.420 294 F N 1.259 121.072 119.950 -0.229 0.000 2.259 294 F HA 0.013 4.538 4.527 -0.004 0.000 0.298 294 F C 2.603 178.187 175.800 -0.360 0.000 1.088 294 F CA 0.873 58.682 58.000 -0.319 0.000 1.358 294 F CB -1.387 37.308 39.000 -0.508 0.000 1.040 294 F HN -0.010 nan 8.300 nan 0.000 0.505 295 A N 0.299 122.968 122.820 -0.251 0.000 1.929 295 A HA -0.094 4.224 4.320 -0.004 0.000 0.216 295 A C 2.317 179.821 177.584 -0.132 0.000 1.176 295 A CA 1.031 52.957 52.037 -0.186 0.000 0.628 295 A CB -0.496 18.422 19.000 -0.137 0.000 0.816 295 A HN 0.284 nan 8.150 nan 0.000 0.444 296 R N -0.644 119.726 120.500 -0.216 0.000 2.153 296 R HA -0.025 4.313 4.340 -0.004 0.000 0.218 296 R C 2.274 178.525 176.300 -0.082 0.000 1.072 296 R CA 1.118 57.048 56.100 -0.283 0.000 0.990 296 R CB -0.196 29.702 30.300 -0.670 0.000 0.889 296 R HN 0.650 nan 8.270 nan 0.000 0.452 297 Q N 0.257 120.023 119.800 -0.057 0.000 2.123 297 Q HA -0.046 4.292 4.340 -0.004 0.000 0.199 297 Q C 2.212 178.238 176.000 0.043 0.000 0.966 297 Q CA 1.331 57.145 55.803 0.019 0.000 0.845 297 Q CB -0.051 28.708 28.738 0.035 0.000 0.907 297 Q HN 0.312 nan 8.270 nan 0.000 0.439 298 A N 1.113 123.948 122.820 0.024 0.000 1.865 298 A HA -0.205 4.113 4.320 -0.004 0.000 0.217 298 A C 2.057 179.683 177.584 0.070 0.000 1.191 298 A CA 1.310 53.373 52.037 0.042 0.000 0.623 298 A CB -0.748 18.266 19.000 0.023 0.000 0.826 298 A HN 0.337 nan 8.150 nan 0.000 0.444 299 L N -0.208 121.060 121.223 0.075 0.000 2.012 299 L HA -0.125 4.213 4.340 -0.004 0.000 0.210 299 L C 2.355 179.304 176.870 0.132 0.000 1.073 299 L CA 1.700 56.608 54.840 0.114 0.000 0.748 299 L CB -0.552 41.593 42.059 0.144 0.000 0.891 299 L HN 0.425 nan 8.230 nan 0.000 0.431 300 L N -0.856 120.456 121.223 0.148 0.000 2.046 300 L HA -0.202 4.136 4.340 -0.004 0.000 0.208 300 L C 2.645 179.582 176.870 0.112 0.000 1.077 300 L CA 1.252 56.177 54.840 0.142 0.000 0.747 300 L CB -0.923 41.228 42.059 0.153 0.000 0.896 300 L HN 0.370 nan 8.230 nan 0.000 0.432 301 A N -0.078 122.802 122.820 0.100 0.000 1.933 301 A HA -0.146 4.172 4.320 -0.004 0.000 0.218 301 A C 2.230 179.883 177.584 0.115 0.000 1.175 301 A CA 1.420 53.514 52.037 0.095 0.000 0.628 301 A CB -0.588 18.459 19.000 0.077 0.000 0.814 301 A HN 0.383 nan 8.150 nan 0.000 0.444 302 L N -0.935 120.358 121.223 0.117 0.000 2.179 302 L HA -0.071 4.267 4.340 -0.004 0.000 0.208 302 L C 2.348 179.327 176.870 0.181 0.000 1.096 302 L CA 0.587 55.509 54.840 0.136 0.000 0.779 302 L CB -0.276 41.850 42.059 0.113 0.000 0.922 302 L HN 0.230 nan 8.230 nan 0.000 0.443 303 V N -0.265 119.729 119.914 0.133 0.000 2.535 303 V HA -0.143 3.975 4.120 -0.004 0.000 0.246 303 V C 2.039 178.149 176.094 0.027 0.000 1.045 303 V CA 1.231 63.573 62.300 0.069 0.000 1.058 303 V CB 0.039 31.887 31.823 0.042 0.000 0.689 303 V HN 0.335 nan 8.190 nan 0.000 0.461 304 L N -0.695 120.590 121.223 0.104 0.000 2.463 304 L HA 0.210 4.548 4.340 -0.004 0.000 0.219 304 L C 1.003 178.043 176.870 0.284 0.000 1.088 304 L CA 0.351 55.258 54.840 0.111 0.000 0.849 304 L CB 0.049 42.156 42.059 0.080 0.000 1.012 304 L HN 0.314 nan 8.230 nan 0.000 0.468 305 N N 0.460 119.341 118.700 0.302 0.000 2.408 305 N HA 0.112 4.850 4.740 -0.004 0.000 0.280 305 N C 0.648 176.242 175.510 0.140 0.000 1.002 305 N CA -0.209 52.978 53.050 0.227 0.000 0.907 305 N CB 1.887 40.442 38.487 0.114 0.000 1.161 305 N HN 0.039 nan 8.380 nan 0.000 0.488 306 R N 2.411 122.777 120.500 -0.223 0.000 2.062 306 R HA -0.049 4.289 4.340 -0.004 0.000 0.231 306 R C -0.293 175.763 176.300 -0.406 0.000 1.136 306 R CA 1.101 56.658 56.100 -0.904 0.000 0.948 306 R CB 0.011 29.828 30.300 -0.803 0.000 0.845 306 R HN 0.650 nan 8.270 nan 0.000 0.430 307 D N 0.940 121.220 120.400 -0.199 0.000 2.339 307 D HA 0.023 4.661 4.640 -0.004 0.000 0.245 307 D C -0.378 175.892 176.300 -0.049 0.000 1.115 307 D CA -0.111 53.825 54.000 -0.107 0.000 0.917 307 D CB 1.140 41.901 40.800 -0.065 0.000 1.192 307 D HN 0.142 nan 8.370 nan 0.000 0.428 308 L N 2.607 123.813 121.223 -0.028 0.000 2.361 308 L HA 0.058 4.396 4.340 -0.004 0.000 0.278 308 L C 0.395 177.271 176.870 0.010 0.000 1.113 308 L CA -0.637 54.204 54.840 0.002 0.000 0.849 308 L CB 0.689 42.752 42.059 0.007 0.000 1.155 308 L HN 0.190 nan 8.230 nan 0.000 0.452 309 V N 3.561 123.489 119.914 0.023 0.000 3.061 309 V HA 0.021 4.139 4.120 -0.004 0.000 0.306 309 V C 0.156 176.263 176.094 0.023 0.000 1.118 309 V CA -0.269 62.045 62.300 0.025 0.000 1.231 309 V CB 0.420 32.264 31.823 0.034 0.000 0.956 309 V HN 0.623 nan 8.190 nan 0.000 0.499 310 L N 0.000 121.235 121.223 0.020 0.000 2.949 310 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 310 L CA 0.000 54.850 54.840 0.018 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