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 2aj9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTEIATTSGA RSVGLLSVGA YRPERVVTND EICQHIDSSD EAIYTRTGIK DATA SEQUENCE TRRFAADDES AASMATEACR RALSNAGLSA ADIDGVIVTT NTHFLQTPPA DATA SEQUENCE APMVAASLGA KGILGFDLSA GCAGFGYALG AAADMIRGGG AATMLVVGTE DATA SEQUENCE KLSPTIDMYD AGNCFIFADG AAAVVVGETP FQGIGPTVAG SDGEQADAIR DATA SEQUENCE QDIDWITFAQ NPSGPRPFVR LEGPAVFRWA AFKMGDVGRR AMDAAGVRPD DATA SEQUENCE QIDVFVPHQA NSRINELLVK NLQLRPDAVV ANDIEHTGNT SAASIPLAMA DATA SEQUENCE ELLTTGAAKP GDLALLIGYG AGLSYAAQVV RMPK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 T N -0.940 113.613 114.554 -0.002 0.000 2.810 2 T HA 0.666 5.013 4.350 -0.005 0.000 0.277 2 T C -0.320 174.379 174.700 -0.002 0.000 0.973 2 T CA -0.553 61.546 62.100 -0.001 0.000 0.949 2 T CB 1.306 70.173 68.868 -0.002 0.000 1.075 2 T HN 0.428 nan 8.240 nan 0.000 0.537 3 E N -0.078 120.121 120.200 -0.001 0.000 2.158 3 E HA 0.431 4.778 4.350 -0.005 0.000 0.271 3 E C -0.656 175.943 176.600 -0.002 0.000 0.911 3 E CA -0.627 55.772 56.400 -0.001 0.000 0.767 3 E CB 1.186 30.886 29.700 -0.001 0.000 1.120 3 E HN 0.517 nan 8.360 nan 0.000 0.405 4 I N 3.406 123.974 120.570 -0.002 0.000 2.452 4 I HA 0.120 4.286 4.170 -0.005 0.000 0.287 4 I C 0.708 176.824 176.117 -0.002 0.000 1.079 4 I CA -0.186 61.112 61.300 -0.002 0.000 1.387 4 I CB 0.855 38.853 38.000 -0.003 0.000 1.404 4 I HN 0.551 nan 8.210 nan 0.000 0.522 5 A N 5.523 128.342 122.820 -0.001 0.000 2.448 5 A HA 0.396 4.713 4.320 -0.005 0.000 0.239 5 A C 0.219 177.803 177.584 -0.000 0.000 1.080 5 A CA 0.227 52.264 52.037 -0.001 0.000 0.779 5 A CB 0.117 19.116 19.000 -0.001 0.000 1.026 5 A HN 0.706 nan 8.150 nan 0.000 0.499 6 T N 0.804 115.359 114.554 0.000 0.000 2.861 6 T HA 0.569 4.915 4.350 -0.005 0.000 0.287 6 T C -0.092 174.609 174.700 0.002 0.000 1.003 6 T CA -0.224 61.877 62.100 0.001 0.000 0.977 6 T CB 1.578 70.447 68.868 0.002 0.000 0.996 6 T HN 0.832 nan 8.240 nan 0.000 0.448 7 T N 1.428 115.984 114.554 0.002 0.000 2.950 7 T HA 0.808 5.155 4.350 -0.005 0.000 0.288 7 T C -0.824 173.878 174.700 0.004 0.000 1.035 7 T CA -0.473 61.629 62.100 0.003 0.000 1.028 7 T CB 0.830 69.700 68.868 0.003 0.000 1.109 7 T HN 0.815 nan 8.240 nan 0.000 0.514 8 S N 0.585 116.287 115.700 0.004 0.000 2.550 8 S HA 0.826 5.293 4.470 -0.005 0.000 0.270 8 S C -0.219 174.383 174.600 0.004 0.000 1.145 8 S CA -0.615 57.587 58.200 0.004 0.000 0.852 8 S CB 1.493 64.695 63.200 0.005 0.000 1.119 8 S HN 1.088 nan 8.310 nan 0.000 0.465 9 G N 0.138 108.940 108.800 0.004 0.000 3.211 9 G HA2 0.792 4.749 3.960 -0.005 0.000 0.262 9 G HA3 0.792 4.749 3.960 -0.005 0.000 0.262 9 G C -0.342 174.559 174.900 0.002 0.000 1.352 9 G CA -0.587 44.514 45.100 0.003 0.000 1.004 9 G HN 1.304 nan 8.290 nan 0.000 0.559 10 A N -0.655 122.165 122.820 0.000 0.000 2.425 10 A HA 0.459 4.775 4.320 -0.005 0.000 0.249 10 A C 1.267 178.854 177.584 0.005 0.000 1.084 10 A CA -0.156 51.881 52.037 -0.001 0.000 0.781 10 A CB 0.395 19.392 19.000 -0.005 0.000 1.019 10 A HN 0.637 nan 8.150 nan 0.000 0.490 11 R N 0.645 121.149 120.500 0.006 0.000 2.210 11 R HA 0.051 4.387 4.340 -0.005 0.000 0.203 11 R C 0.380 176.691 176.300 0.018 0.000 1.010 11 R CA 0.795 56.903 56.100 0.013 0.000 1.008 11 R CB 0.188 30.497 30.300 0.014 0.000 0.923 11 R HN 0.564 nan 8.270 nan 0.000 0.469 12 S N 1.150 116.859 115.700 0.014 0.000 2.448 12 S HA 0.376 4.843 4.470 -0.005 0.000 0.320 12 S C -0.465 174.146 174.600 0.018 0.000 1.071 12 S CA -0.734 57.480 58.200 0.023 0.000 1.113 12 S CB 0.893 64.105 63.200 0.020 0.000 0.972 12 S HN 0.107 nan 8.310 nan 0.000 0.465 13 V N 2.479 122.410 119.914 0.030 0.000 2.962 13 V HA 1.098 5.215 4.120 -0.005 0.000 0.313 13 V C 0.167 176.287 176.094 0.043 0.000 1.099 13 V CA -0.183 62.132 62.300 0.026 0.000 0.971 13 V CB 1.399 33.232 31.823 0.017 0.000 1.028 13 V HN 0.916 nan 8.190 nan 0.000 0.430 14 G N 1.832 110.657 108.800 0.042 0.000 2.682 14 G HA2 0.597 4.554 3.960 -0.005 0.000 0.303 14 G HA3 0.597 4.554 3.960 -0.005 0.000 0.303 14 G C -2.032 172.899 174.900 0.051 0.000 1.341 14 G CA -1.019 44.117 45.100 0.059 0.000 0.784 14 G HN 0.720 nan 8.290 nan 0.000 0.497 15 L N 1.303 122.565 121.223 0.065 0.000 2.278 15 L HA 0.434 4.771 4.340 -0.005 0.000 0.287 15 L C 1.398 178.304 176.870 0.059 0.000 1.072 15 L CA -0.150 54.729 54.840 0.064 0.000 0.819 15 L CB 0.914 43.022 42.059 0.082 0.000 1.176 15 L HN 0.505 nan 8.230 nan 0.000 0.435 16 L N 1.745 122.995 121.223 0.046 0.000 2.375 16 L HA 0.113 4.450 4.340 -0.005 0.000 0.215 16 L C 0.711 177.606 176.870 0.041 0.000 1.108 16 L CA 0.425 55.288 54.840 0.039 0.000 0.830 16 L CB -0.030 42.043 42.059 0.024 0.000 0.959 16 L HN 0.848 nan 8.230 nan 0.000 0.457 17 S N -2.143 113.585 115.700 0.046 0.000 2.656 17 S HA 0.508 4.975 4.470 -0.005 0.000 0.265 17 S C -1.264 173.368 174.600 0.054 0.000 1.132 17 S CA -0.765 57.462 58.200 0.045 0.000 0.819 17 S CB 2.203 65.424 63.200 0.036 0.000 1.119 17 S HN -0.194 nan 8.310 nan 0.000 0.476 18 V N -0.059 119.884 119.914 0.048 0.000 2.891 18 V HA 0.846 4.962 4.120 -0.005 0.000 0.304 18 V C -0.267 175.852 176.094 0.042 0.000 1.171 18 V CA 0.591 62.922 62.300 0.051 0.000 0.943 18 V CB 1.559 33.408 31.823 0.043 0.000 1.037 18 V HN 1.822 nan 8.190 nan 0.000 0.427 19 G N 4.052 112.881 108.800 0.047 0.000 2.617 19 G HA2 0.894 4.851 3.960 -0.005 0.000 0.306 19 G HA3 0.894 4.851 3.960 -0.005 0.000 0.306 19 G C -0.964 173.971 174.900 0.057 0.000 1.360 19 G CA -0.159 44.971 45.100 0.050 0.000 0.983 19 G HN 1.505 nan 8.290 nan 0.000 0.496 20 A N 1.094 123.952 122.820 0.064 0.000 2.371 20 A HA 0.742 5.059 4.320 -0.005 0.000 0.311 20 A C -1.878 175.780 177.584 0.123 0.000 1.068 20 A CA -0.707 51.372 52.037 0.069 0.000 0.744 20 A CB 1.711 20.725 19.000 0.025 0.000 1.239 20 A HN 1.172 nan 8.150 nan 0.000 0.435 21 Y N 3.881 124.188 120.300 0.013 0.000 2.326 21 Y HA 0.586 5.133 4.550 -0.005 0.000 0.329 21 Y C -0.173 175.742 175.900 0.026 0.000 0.973 21 Y CA -0.896 57.217 58.100 0.020 0.000 1.162 21 Y CB 1.123 39.595 38.460 0.020 0.000 1.147 21 Y HN 0.703 nan 8.280 nan 0.000 0.456 22 R N 5.953 126.075 120.500 -0.630 0.000 2.445 22 R HA 0.539 4.875 4.340 -0.005 0.000 0.308 22 R C -3.154 172.712 176.300 -0.724 0.000 0.961 22 R CA -2.125 53.675 56.100 -0.500 0.000 0.862 22 R CB 1.076 31.258 30.300 -0.197 0.000 1.144 22 R HN 0.476 nan 8.270 nan 0.000 0.447 23 P HA -0.090 nan 4.420 nan 0.000 0.266 23 P C 0.591 177.821 177.300 -0.117 0.000 1.186 23 P CA 0.158 63.132 63.100 -0.209 0.000 0.767 23 P CB 0.660 32.373 31.700 0.020 0.000 0.820 24 E N 2.812 122.994 120.200 -0.030 0.000 2.051 24 E HA -0.187 4.160 4.350 -0.005 0.000 0.192 24 E C 0.660 177.272 176.600 0.020 0.000 0.991 24 E CA 0.598 56.998 56.400 0.001 0.000 0.799 24 E CB 0.079 29.804 29.700 0.043 0.000 0.748 24 E HN 0.235 nan 8.360 nan 0.000 0.449 25 R N 1.252 121.784 120.500 0.053 0.000 2.484 25 R HA 0.036 4.373 4.340 -0.005 0.000 0.293 25 R C -1.144 175.174 176.300 0.029 0.000 1.023 25 R CA 0.104 56.234 56.100 0.051 0.000 1.037 25 R CB 0.719 31.075 30.300 0.094 0.000 0.951 25 R HN -0.002 nan 8.270 nan 0.000 0.418 26 V N 6.091 126.000 119.914 -0.009 0.000 2.311 26 V HA 0.154 4.271 4.120 -0.005 0.000 0.275 26 V C 0.137 176.180 176.094 -0.086 0.000 1.022 26 V CA -0.632 61.650 62.300 -0.030 0.000 0.830 26 V CB 1.564 33.374 31.823 -0.023 0.000 1.012 26 V HN 0.400 nan 8.190 nan 0.000 0.452 27 V N 4.595 124.412 119.914 -0.162 0.000 2.432 27 V HA 0.317 4.433 4.120 -0.005 0.000 0.275 27 V C 0.720 176.720 176.094 -0.157 0.000 1.043 27 V CA 0.158 62.305 62.300 -0.256 0.000 0.925 27 V CB 1.613 33.069 31.823 -0.612 0.000 0.985 27 V HN 0.905 nan 8.190 nan 0.000 0.466 28 T N 3.297 117.780 114.554 -0.119 0.000 2.849 28 T HA 0.210 4.557 4.350 -0.005 0.000 0.276 28 T C 1.227 175.886 174.700 -0.069 0.000 0.971 28 T CA -0.237 61.814 62.100 -0.081 0.000 0.949 28 T CB 0.845 69.669 68.868 -0.073 0.000 1.093 28 T HN 0.744 nan 8.240 nan 0.000 0.545 29 N N 0.475 119.142 118.700 -0.056 0.000 2.142 29 N HA -0.015 4.722 4.740 -0.005 0.000 0.186 29 N C 1.377 176.861 175.510 -0.045 0.000 1.023 29 N CA 1.411 54.435 53.050 -0.044 0.000 0.852 29 N CB -0.129 38.322 38.487 -0.062 0.000 0.998 29 N HN 0.600 nan 8.380 nan 0.000 0.424 30 D N 0.387 120.754 120.400 -0.055 0.000 2.117 30 D HA -0.111 4.525 4.640 -0.005 0.000 0.197 30 D C 1.597 177.867 176.300 -0.051 0.000 0.987 30 D CA 0.911 54.880 54.000 -0.052 0.000 0.829 30 D CB 0.011 40.778 40.800 -0.054 0.000 0.961 30 D HN 0.357 nan 8.370 nan 0.000 0.460 31 E N 0.126 120.294 120.200 -0.055 0.000 2.097 31 E HA -0.190 4.157 4.350 -0.005 0.000 0.196 31 E C 1.985 178.574 176.600 -0.019 0.000 1.000 31 E CA 0.829 57.198 56.400 -0.053 0.000 0.804 31 E CB -0.104 29.551 29.700 -0.075 0.000 0.740 31 E HN 0.425 nan 8.360 nan 0.000 0.454 32 I N 0.243 120.815 120.570 0.003 0.000 3.059 32 I HA -0.140 4.027 4.170 -0.005 0.000 0.270 32 I C 1.751 177.927 176.117 0.099 0.000 1.238 32 I CA 0.133 61.481 61.300 0.080 0.000 1.478 32 I CB 0.102 38.173 38.000 0.118 0.000 1.097 32 I HN 0.193 nan 8.210 nan 0.000 0.455 33 C N 0.034 119.352 119.300 0.029 0.000 2.594 33 C HA -0.021 4.436 4.460 -0.005 0.000 0.265 33 C C 2.663 177.646 174.990 -0.011 0.000 1.351 33 C CA 0.009 59.036 59.018 0.014 0.000 1.744 33 C CB -0.852 26.872 27.740 -0.027 0.000 1.890 33 C HN 0.530 nan 8.230 nan 0.000 0.551 34 Q N 0.480 120.239 119.800 -0.068 0.000 2.124 34 Q HA -0.196 4.141 4.340 -0.005 0.000 0.202 34 Q C 1.568 177.430 176.000 -0.231 0.000 0.977 34 Q CA 1.520 57.207 55.803 -0.195 0.000 0.850 34 Q CB -0.056 28.488 28.738 -0.323 0.000 0.901 34 Q HN 0.713 nan 8.270 nan 0.000 0.429 35 H N -1.537 117.592 119.070 0.098 0.000 2.575 35 H HA 0.240 4.793 4.556 -0.005 0.000 0.267 35 H C -0.158 175.294 175.328 0.206 0.000 0.966 35 H CA 0.078 56.235 56.048 0.182 0.000 1.165 35 H CB 0.802 30.649 29.762 0.142 0.000 1.433 35 H HN 0.157 nan 8.280 nan 0.000 0.544 36 I N 0.470 121.165 120.570 0.210 0.000 3.108 36 I HA 0.124 4.291 4.170 -0.005 0.000 0.312 36 I C -0.291 175.883 176.117 0.095 0.000 1.095 36 I CA -0.855 60.548 61.300 0.171 0.000 1.000 36 I CB 2.267 40.387 38.000 0.199 0.000 1.229 36 I HN -0.165 nan 8.210 nan 0.000 0.454 37 D N 3.237 123.684 120.400 0.079 0.000 2.639 37 D HA 0.330 4.967 4.640 -0.005 0.000 0.233 37 D C -0.650 175.668 176.300 0.030 0.000 1.161 37 D CA 0.250 54.276 54.000 0.042 0.000 1.003 37 D CB 0.609 41.429 40.800 0.034 0.000 1.034 37 D HN 0.327 nan 8.370 nan 0.000 0.514 38 S N -0.476 115.230 115.700 0.010 0.000 2.851 38 S HA 0.694 5.160 4.470 -0.005 0.000 0.313 38 S C -0.315 174.248 174.600 -0.062 0.000 1.163 38 S CA -0.518 57.658 58.200 -0.040 0.000 0.850 38 S CB 2.279 65.430 63.200 -0.081 0.000 1.245 38 S HN 0.123 nan 8.310 nan 0.000 0.558 39 S N 0.270 115.909 115.700 -0.101 0.000 2.685 39 S HA 0.344 4.811 4.470 -0.005 0.000 0.282 39 S C 0.297 174.836 174.600 -0.101 0.000 1.159 39 S CA -0.560 57.592 58.200 -0.079 0.000 0.833 39 S CB 1.623 64.792 63.200 -0.052 0.000 1.151 39 S HN 0.800 nan 8.310 nan 0.000 0.485 40 D N 1.337 121.696 120.400 -0.068 0.000 2.084 40 D HA -0.133 4.504 4.640 -0.005 0.000 0.194 40 D C 1.713 178.001 176.300 -0.020 0.000 0.990 40 D CA 1.884 55.848 54.000 -0.061 0.000 0.826 40 D CB -0.078 40.686 40.800 -0.059 0.000 0.971 40 D HN 0.617 nan 8.370 nan 0.000 0.453 41 E N 0.303 120.504 120.200 0.002 0.000 2.058 41 E HA -0.146 4.200 4.350 -0.005 0.000 0.194 41 E C 1.955 178.577 176.600 0.036 0.000 0.997 41 E CA 1.934 58.375 56.400 0.067 0.000 0.801 41 E CB -0.605 29.123 29.700 0.047 0.000 0.746 41 E HN 0.233 nan 8.360 nan 0.000 0.450 42 A N 0.650 123.447 122.820 -0.038 0.000 1.908 42 A HA -0.167 4.150 4.320 -0.005 0.000 0.218 42 A C 2.360 179.869 177.584 -0.126 0.000 1.181 42 A CA 1.761 53.752 52.037 -0.077 0.000 0.627 42 A CB -0.775 18.168 19.000 -0.095 0.000 0.818 42 A HN 0.410 nan 8.150 nan 0.000 0.445 43 I N -2.242 118.206 120.570 -0.203 0.000 2.163 43 I HA -0.237 3.930 4.170 -0.005 0.000 0.240 43 I C 2.478 178.553 176.117 -0.070 0.000 1.081 43 I CA 1.730 62.842 61.300 -0.314 0.000 1.353 43 I CB -0.530 37.171 38.000 -0.499 0.000 1.054 43 I HN 0.504 nan 8.210 nan 0.000 0.407 44 Y N 2.065 122.294 120.300 -0.119 0.000 2.207 44 Y HA -0.320 4.227 4.550 -0.006 0.000 0.287 44 Y C 2.814 178.694 175.900 -0.033 0.000 1.156 44 Y CA 2.050 60.116 58.100 -0.058 0.000 1.182 44 Y CB -0.732 37.699 38.460 -0.048 0.000 0.979 44 Y HN 0.336 nan 8.280 nan 0.000 0.521 45 T N -2.462 111.985 114.554 -0.177 0.000 2.978 45 T HA 0.009 4.356 4.350 -0.005 0.000 0.262 45 T C 1.877 176.497 174.700 -0.133 0.000 1.063 45 T CA 0.537 62.495 62.100 -0.237 0.000 1.140 45 T CB -0.073 68.705 68.868 -0.150 0.000 0.886 45 T HN 0.092 nan 8.240 nan 0.000 0.470 46 R N 1.733 122.191 120.500 -0.069 0.000 2.075 46 R HA 0.103 4.439 4.340 -0.005 0.000 0.226 46 R C 2.764 179.090 176.300 0.042 0.000 1.114 46 R CA 1.872 57.972 56.100 -0.000 0.000 0.972 46 R CB -1.383 28.931 30.300 0.023 0.000 0.869 46 R HN 0.751 nan 8.270 nan 0.000 0.437 47 T N -5.148 109.421 114.554 0.025 0.000 2.978 47 T HA 0.258 4.605 4.350 -0.005 0.000 0.248 47 T C 1.355 176.064 174.700 0.016 0.000 1.018 47 T CA 0.673 62.811 62.100 0.064 0.000 1.026 47 T CB 0.610 69.565 68.868 0.145 0.000 1.032 47 T HN 0.324 nan 8.240 nan 0.000 0.485 48 G N 1.724 110.504 108.800 -0.034 0.000 2.159 48 G HA2 -0.183 3.773 3.960 -0.005 0.000 0.256 48 G HA3 -0.183 3.773 3.960 -0.005 0.000 0.256 48 G C -0.026 174.992 174.900 0.197 0.000 0.977 48 G CA 0.181 45.267 45.100 -0.022 0.000 0.652 48 G HN 0.683 nan 8.290 nan 0.000 0.531 49 I N -0.041 120.648 120.570 0.199 0.000 2.336 49 I HA 0.406 4.573 4.170 -0.005 0.000 0.292 49 I C 1.123 177.348 176.117 0.181 0.000 0.991 49 I CA -0.461 60.941 61.300 0.170 0.000 1.227 49 I CB 1.711 39.786 38.000 0.126 0.000 1.366 49 I HN 0.050 nan 8.210 nan 0.000 0.466 50 K N 2.775 123.232 120.400 0.094 0.000 2.367 50 K HA 0.171 4.488 4.320 -0.005 0.000 0.198 50 K C 0.199 176.784 176.600 -0.024 0.000 1.132 50 K CA 0.610 56.872 56.287 -0.040 0.000 0.941 50 K CB 0.748 33.127 32.500 -0.203 0.000 1.052 50 K HN 0.824 nan 8.250 nan 0.000 0.507 51 T N -0.497 114.068 114.554 0.018 0.000 2.883 51 T HA 0.576 4.923 4.350 -0.005 0.000 0.296 51 T C -1.138 173.587 174.700 0.042 0.000 1.117 51 T CA -1.122 60.987 62.100 0.015 0.000 1.006 51 T CB 2.151 71.031 68.868 0.019 0.000 1.191 51 T HN 0.228 nan 8.240 nan 0.000 0.508 52 R N -0.169 120.346 120.500 0.026 0.000 2.643 52 R HA 0.678 5.014 4.340 -0.005 0.000 0.269 52 R C -1.314 175.039 176.300 0.088 0.000 1.037 52 R CA -1.233 54.912 56.100 0.076 0.000 0.894 52 R CB 1.317 31.699 30.300 0.137 0.000 1.238 52 R HN 0.373 nan 8.270 nan 0.000 0.459 53 R N 1.270 121.863 120.500 0.155 0.000 2.500 53 R HA 0.495 4.832 4.340 -0.005 0.000 0.277 53 R C -0.887 175.685 176.300 0.455 0.000 1.026 53 R CA -0.584 55.622 56.100 0.178 0.000 1.058 53 R CB 0.398 30.742 30.300 0.073 0.000 1.078 53 R HN 0.472 nan 8.270 nan 0.000 0.509 54 F N -0.178 119.787 119.950 0.025 0.000 2.539 54 F HA 0.444 4.968 4.527 -0.005 0.000 0.318 54 F C 0.135 175.966 175.800 0.052 0.000 1.135 54 F CA -1.473 56.555 58.000 0.047 0.000 0.915 54 F CB 1.792 40.822 39.000 0.049 0.000 1.176 54 F HN 0.573 nan 8.300 nan 0.000 0.440 55 A N 2.494 125.401 122.820 0.145 0.000 2.354 55 A HA 0.740 5.056 4.320 -0.005 0.000 0.269 55 A C 0.184 177.844 177.584 0.127 0.000 1.109 55 A CA -0.011 52.107 52.037 0.136 0.000 0.800 55 A CB 0.177 19.252 19.000 0.124 0.000 1.045 55 A HN 0.996 nan 8.150 nan 0.000 0.489 56 A N 1.348 124.245 122.820 0.128 0.000 2.429 56 A HA 0.269 4.586 4.320 -0.005 0.000 0.242 56 A C 0.928 178.560 177.584 0.081 0.000 1.088 56 A CA 0.222 52.322 52.037 0.104 0.000 0.784 56 A CB 0.019 19.075 19.000 0.094 0.000 1.038 56 A HN 0.860 nan 8.150 nan 0.000 0.501 57 D N 0.371 120.810 120.400 0.065 0.000 2.117 57 D HA -0.169 4.467 4.640 -0.005 0.000 0.197 57 D C 1.316 177.641 176.300 0.042 0.000 0.987 57 D CA 1.789 55.817 54.000 0.045 0.000 0.829 57 D CB -0.236 40.584 40.800 0.034 0.000 0.961 57 D HN 0.788 nan 8.370 nan 0.000 0.460 58 D N 0.893 121.319 120.400 0.043 0.000 2.350 58 D HA -0.118 4.519 4.640 -0.005 0.000 0.216 58 D C 0.548 176.872 176.300 0.040 0.000 0.968 58 D CA 0.554 54.575 54.000 0.035 0.000 0.894 58 D CB -0.153 40.666 40.800 0.032 0.000 0.909 58 D HN 0.308 nan 8.370 nan 0.000 0.520 59 E N -0.128 120.106 120.200 0.058 0.000 2.292 59 E HA 0.455 4.802 4.350 -0.005 0.000 0.258 59 E C 0.123 176.766 176.600 0.071 0.000 1.115 59 E CA -0.594 55.844 56.400 0.063 0.000 0.929 59 E CB 1.310 31.069 29.700 0.099 0.000 1.161 59 E HN 0.261 nan 8.360 nan 0.000 0.453 60 S N -1.433 114.309 115.700 0.069 0.000 2.661 60 S HA 0.483 4.949 4.470 -0.005 0.000 0.268 60 S C 0.440 175.075 174.600 0.058 0.000 1.162 60 S CA -0.275 57.973 58.200 0.080 0.000 0.817 60 S CB 0.734 63.976 63.200 0.070 0.000 1.141 60 S HN 0.499 nan 8.310 nan 0.000 0.477 61 A N 0.962 123.802 122.820 0.033 0.000 1.883 61 A HA 0.257 4.574 4.320 -0.005 0.000 0.217 61 A C 2.365 179.965 177.584 0.026 0.000 1.186 61 A CA 2.437 54.482 52.037 0.013 0.000 0.624 61 A CB -1.775 17.203 19.000 -0.036 0.000 0.822 61 A HN 1.625 nan 8.150 nan 0.000 0.444 62 A N 0.212 123.063 122.820 0.051 0.000 1.858 62 A HA -0.134 4.183 4.320 -0.005 0.000 0.216 62 A C 2.589 180.167 177.584 -0.009 0.000 1.190 62 A CA 2.759 54.811 52.037 0.025 0.000 0.617 62 A CB -1.248 17.788 19.000 0.061 0.000 0.827 62 A HN 1.129 nan 8.150 nan 0.000 0.443 63 S N -0.070 115.624 115.700 -0.010 0.000 2.374 63 S HA -0.247 4.219 4.470 -0.005 0.000 0.227 63 S C 2.046 176.578 174.600 -0.114 0.000 1.037 63 S CA 2.092 60.260 58.200 -0.053 0.000 1.024 63 S CB -0.679 62.497 63.200 -0.040 0.000 0.861 63 S HN 0.507 nan 8.310 nan 0.000 0.456 64 M N 1.284 120.841 119.600 -0.072 0.000 2.254 64 M HA 0.102 4.579 4.480 -0.005 0.000 0.265 64 M C 2.714 178.979 176.300 -0.058 0.000 1.066 64 M CA 1.200 56.438 55.300 -0.103 0.000 1.123 64 M CB -0.679 32.005 32.600 0.140 0.000 1.388 64 M HN 0.566 nan 8.290 nan 0.000 0.425 65 A N 0.190 122.996 122.820 -0.024 0.000 1.877 65 A HA -0.183 4.134 4.320 -0.005 0.000 0.216 65 A C 2.265 179.826 177.584 -0.037 0.000 1.186 65 A CA 2.375 54.404 52.037 -0.013 0.000 0.620 65 A CB -1.216 17.773 19.000 -0.020 0.000 0.822 65 A HN 0.473 nan 8.150 nan 0.000 0.443 66 T N -1.009 113.508 114.554 -0.061 0.000 2.684 66 T HA -0.221 4.125 4.350 -0.005 0.000 0.267 66 T C 1.879 176.528 174.700 -0.086 0.000 1.036 66 T CA 2.169 64.229 62.100 -0.066 0.000 1.148 66 T CB -0.321 68.508 68.868 -0.065 0.000 0.863 66 T HN 0.472 nan 8.240 nan 0.000 0.436 67 E N 0.913 121.017 120.200 -0.160 0.000 2.085 67 E HA 0.001 4.348 4.350 -0.005 0.000 0.194 67 E C 2.187 178.736 176.600 -0.086 0.000 0.994 67 E CA 1.615 57.884 56.400 -0.219 0.000 0.801 67 E CB -0.844 28.493 29.700 -0.605 0.000 0.743 67 E HN 0.632 nan 8.360 nan 0.000 0.453 68 A N -0.604 122.200 122.820 -0.027 0.000 1.968 68 A HA -0.127 4.190 4.320 -0.005 0.000 0.217 68 A C 2.488 180.092 177.584 0.034 0.000 1.169 68 A CA 1.221 53.294 52.037 0.060 0.000 0.638 68 A CB -0.748 18.309 19.000 0.095 0.000 0.812 68 A HN 0.476 nan 8.150 nan 0.000 0.446 69 C N -1.034 118.269 119.300 0.006 0.000 2.440 69 C HA -0.017 4.440 4.460 -0.005 0.000 0.278 69 C C 2.771 177.761 174.990 0.001 0.000 1.295 69 C CA 0.876 59.895 59.018 0.003 0.000 1.738 69 C CB -1.257 26.475 27.740 -0.014 0.000 1.987 69 C HN 0.611 nan 8.230 nan 0.000 0.492 70 R N 0.408 120.902 120.500 -0.009 0.000 2.120 70 R HA -0.093 4.244 4.340 -0.005 0.000 0.234 70 R C 2.360 178.666 176.300 0.009 0.000 1.123 70 R CA 1.247 57.343 56.100 -0.006 0.000 0.975 70 R CB -0.184 30.105 30.300 -0.018 0.000 0.866 70 R HN 0.586 nan 8.270 nan 0.000 0.446 71 R N -0.406 120.107 120.500 0.022 0.000 2.127 71 R HA 0.065 4.402 4.340 -0.005 0.000 0.217 71 R C 2.232 178.552 176.300 0.032 0.000 1.074 71 R CA 0.954 57.075 56.100 0.035 0.000 0.991 71 R CB -0.097 30.237 30.300 0.057 0.000 0.895 71 R HN 0.155 nan 8.270 nan 0.000 0.450 72 A N 1.182 124.021 122.820 0.032 0.000 1.930 72 A HA -0.122 4.195 4.320 -0.005 0.000 0.217 72 A C 1.937 179.535 177.584 0.024 0.000 1.175 72 A CA 1.001 53.057 52.037 0.033 0.000 0.627 72 A CB -0.275 18.748 19.000 0.038 0.000 0.815 72 A HN 0.070 nan 8.150 nan 0.000 0.443 73 L N -0.299 120.933 121.223 0.016 0.000 1.994 73 L HA -0.100 4.236 4.340 -0.005 0.000 0.208 73 L C 2.850 179.727 176.870 0.012 0.000 1.071 73 L CA 2.313 57.159 54.840 0.010 0.000 0.745 73 L CB -1.393 40.668 42.059 0.003 0.000 0.892 73 L HN 0.465 nan 8.230 nan 0.000 0.431 74 S N -0.498 115.210 115.700 0.014 0.000 2.368 74 S HA -0.191 4.276 4.470 -0.005 0.000 0.225 74 S C 1.743 176.353 174.600 0.017 0.000 1.030 74 S CA 1.641 59.850 58.200 0.014 0.000 0.999 74 S CB -0.320 62.889 63.200 0.015 0.000 0.844 74 S HN 0.565 nan 8.310 nan 0.000 0.459 75 N N 0.615 119.327 118.700 0.021 0.000 2.289 75 N HA -0.025 4.712 4.740 -0.005 0.000 0.184 75 N C 1.559 177.082 175.510 0.022 0.000 1.016 75 N CA 0.891 53.955 53.050 0.023 0.000 0.872 75 N CB -0.180 38.324 38.487 0.028 0.000 0.973 75 N HN 0.508 nan 8.380 nan 0.000 0.433 76 A N 0.394 123.225 122.820 0.020 0.000 2.238 76 A HA 0.343 4.660 4.320 -0.005 0.000 0.210 76 A C 1.365 178.957 177.584 0.013 0.000 1.179 76 A CA 0.488 52.536 52.037 0.018 0.000 0.827 76 A CB -0.101 18.910 19.000 0.017 0.000 0.856 76 A HN 0.249 nan 8.150 nan 0.000 0.488 77 G N -0.402 108.405 108.800 0.012 0.000 2.295 77 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.287 77 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.287 77 G C -0.111 174.792 174.900 0.005 0.000 1.055 77 G CA 0.766 45.871 45.100 0.008 0.000 0.922 77 G HN 0.505 nan 8.290 nan 0.000 0.503 78 L N -0.759 120.467 121.223 0.005 0.000 2.230 78 L HA 0.894 5.231 4.340 -0.005 0.000 0.255 78 L C 0.716 177.586 176.870 0.000 0.000 1.039 78 L CA -0.596 54.245 54.840 0.002 0.000 0.846 78 L CB 2.080 44.139 42.059 0.001 0.000 1.419 78 L HN 0.425 nan 8.230 nan 0.000 0.435 79 S N -1.009 114.690 115.700 -0.002 0.000 2.715 79 S HA 0.645 5.112 4.470 -0.005 0.000 0.307 79 S C 0.522 175.119 174.600 -0.006 0.000 1.119 79 S CA -0.075 58.123 58.200 -0.004 0.000 0.937 79 S CB 1.657 64.855 63.200 -0.004 0.000 1.150 79 S HN 0.692 nan 8.310 nan 0.000 0.521 80 A N 0.714 123.529 122.820 -0.008 0.000 1.972 80 A HA 0.215 4.532 4.320 -0.005 0.000 0.219 80 A C 2.211 179.788 177.584 -0.011 0.000 1.169 80 A CA 1.702 53.733 52.037 -0.011 0.000 0.635 80 A CB -1.590 17.402 19.000 -0.013 0.000 0.810 80 A HN 1.468 nan 8.150 nan 0.000 0.446 81 A N -0.608 122.207 122.820 -0.009 0.000 2.178 81 A HA -0.128 4.189 4.320 -0.005 0.000 0.218 81 A C 1.539 179.118 177.584 -0.008 0.000 1.157 81 A CA 1.519 53.551 52.037 -0.008 0.000 0.689 81 A CB -0.342 18.654 19.000 -0.007 0.000 0.787 81 A HN 0.493 nan 8.150 nan 0.000 0.465 82 D N -0.509 119.886 120.400 -0.008 0.000 2.354 82 D HA 0.090 4.726 4.640 -0.005 0.000 0.209 82 D C 0.151 176.445 176.300 -0.010 0.000 1.015 82 D CA 0.225 54.220 54.000 -0.008 0.000 0.867 82 D CB 0.186 40.982 40.800 -0.006 0.000 0.933 82 D HN 0.234 nan 8.370 nan 0.000 0.520 83 I N 1.619 122.182 120.570 -0.012 0.000 2.395 83 I HA 0.051 4.217 4.170 -0.005 0.000 0.289 83 I C 1.126 177.233 176.117 -0.017 0.000 1.023 83 I CA -0.006 61.284 61.300 -0.017 0.000 1.350 83 I CB 1.243 39.230 38.000 -0.022 0.000 1.409 83 I HN -0.187 nan 8.210 nan 0.000 0.507 84 D N 4.085 124.474 120.400 -0.017 0.000 2.379 84 D HA 0.249 4.886 4.640 -0.005 0.000 0.208 84 D C 0.801 177.091 176.300 -0.017 0.000 1.065 84 D CA 0.393 54.385 54.000 -0.013 0.000 0.848 84 D CB 1.672 42.467 40.800 -0.008 0.000 0.949 84 D HN 0.753 nan 8.370 nan 0.000 0.509 85 G N 0.426 109.208 108.800 -0.031 0.000 2.473 85 G HA2 0.344 4.301 3.960 -0.005 0.000 0.298 85 G HA3 0.344 4.301 3.960 -0.005 0.000 0.298 85 G C -2.068 172.782 174.900 -0.084 0.000 1.575 85 G CA -0.485 44.586 45.100 -0.048 0.000 0.846 85 G HN -0.003 nan 8.290 nan 0.000 0.585 86 V N 2.348 122.189 119.914 -0.122 0.000 2.588 86 V HA 0.788 4.905 4.120 -0.005 0.000 0.304 86 V C -0.744 175.177 176.094 -0.290 0.000 1.042 86 V CA -1.007 61.197 62.300 -0.161 0.000 0.877 86 V CB 1.417 33.170 31.823 -0.116 0.000 0.996 86 V HN 0.675 nan 8.190 nan 0.000 0.425 87 I N 6.956 127.325 120.570 -0.334 0.000 2.330 87 I HA 0.424 4.590 4.170 -0.005 0.000 0.289 87 I C -0.524 175.414 176.117 -0.298 0.000 1.001 87 I CA -0.803 60.189 61.300 -0.512 0.000 1.193 87 I CB 1.861 39.522 38.000 -0.565 0.000 1.345 87 I HN 0.310 nan 8.210 nan 0.000 0.461 88 V N 5.200 124.954 119.914 -0.266 0.000 2.370 88 V HA 0.264 4.381 4.120 -0.005 0.000 0.279 88 V C 0.322 176.355 176.094 -0.102 0.000 1.029 88 V CA -0.278 61.934 62.300 -0.147 0.000 0.870 88 V CB 1.535 33.273 31.823 -0.141 0.000 0.984 88 V HN 0.746 nan 8.190 nan 0.000 0.451 89 T N 3.960 118.491 114.554 -0.039 0.000 2.779 89 T HA 0.687 5.034 4.350 -0.005 0.000 0.280 89 T C -0.453 174.257 174.700 0.017 0.000 0.987 89 T CA -0.032 62.073 62.100 0.007 0.000 0.966 89 T CB 1.223 70.124 68.868 0.055 0.000 0.933 89 T HN 0.946 nan 8.240 nan 0.000 0.442 90 T N 3.213 117.768 114.554 0.002 0.000 2.686 90 T HA 0.391 4.738 4.350 -0.005 0.000 0.308 90 T C -0.946 173.740 174.700 -0.024 0.000 1.667 90 T CA -0.668 61.424 62.100 -0.014 0.000 0.987 90 T CB 0.895 69.739 68.868 -0.040 0.000 1.652 90 T HN 0.584 nan 8.240 nan 0.000 0.496 91 N N 0.568 119.238 118.700 -0.050 0.000 2.167 91 N HA 0.117 4.853 4.740 -0.005 0.000 0.234 91 N C 0.426 175.868 175.510 -0.112 0.000 1.312 91 N CA 0.322 53.341 53.050 -0.051 0.000 0.861 91 N CB 1.268 39.731 38.487 -0.040 0.000 1.217 91 N HN 0.736 nan 8.380 nan 0.000 0.504 92 T N -2.963 111.452 114.554 -0.230 0.000 3.252 92 T HA 0.083 4.430 4.350 -0.005 0.000 0.286 92 T C 0.022 174.100 174.700 -1.037 0.000 1.013 92 T CA -0.316 61.418 62.100 -0.610 0.000 0.914 92 T CB -0.329 68.329 68.868 -0.351 0.000 1.131 92 T HN 0.097 nan 8.240 nan 0.000 0.529 93 H N 1.068 119.774 119.070 -0.606 0.000 2.864 93 H HA 0.239 4.791 4.556 -0.006 0.000 0.281 93 H C -0.734 174.354 175.328 -0.400 0.000 1.093 93 H CA -0.570 55.201 56.048 -0.463 0.000 1.453 93 H CB 0.072 29.708 29.762 -0.210 0.000 1.462 93 H HN 0.367 nan 8.280 nan 0.000 0.480 94 F N 6.264 125.989 119.950 -0.376 0.000 2.843 94 F HA 0.207 4.731 4.527 -0.006 0.000 0.290 94 F C -0.074 175.469 175.800 -0.428 0.000 1.221 94 F CA -0.152 57.645 58.000 -0.339 0.000 1.413 94 F CB 0.104 38.925 39.000 -0.298 0.000 1.019 94 F HN 0.242 nan 8.300 nan 0.000 0.512 95 L N 0.300 121.305 121.223 -0.363 0.000 2.438 95 L HA 0.296 4.633 4.340 -0.005 0.000 0.270 95 L C 0.861 177.722 176.870 -0.015 0.000 0.972 95 L CA -0.759 53.947 54.840 -0.223 0.000 0.831 95 L CB 2.070 43.961 42.059 -0.280 0.000 1.273 95 L HN -0.046 nan 8.230 nan 0.000 0.405 96 Q N 0.306 120.104 119.800 -0.004 0.000 2.124 96 Q HA -0.009 4.328 4.340 -0.005 0.000 0.202 96 Q C 0.605 176.648 176.000 0.072 0.000 0.977 96 Q CA 1.105 56.937 55.803 0.049 0.000 0.850 96 Q CB 0.265 29.022 28.738 0.032 0.000 0.901 96 Q HN 0.694 nan 8.270 nan 0.000 0.429 97 T N 0.209 114.800 114.554 0.062 0.000 2.840 97 T HA 0.400 4.747 4.350 -0.005 0.000 0.317 97 T C -2.730 172.013 174.700 0.072 0.000 1.401 97 T CA -1.357 60.786 62.100 0.072 0.000 1.028 97 T CB 2.023 70.913 68.868 0.036 0.000 1.317 97 T HN -0.092 nan 8.240 nan 0.000 0.495 98 P HA 0.509 nan 4.420 nan 0.000 0.278 98 P C -2.857 174.491 177.300 0.080 0.000 1.266 98 P CA -1.507 61.633 63.100 0.065 0.000 0.807 98 P CB -0.451 31.274 31.700 0.042 0.000 1.094 99 P HA 0.063 nan 4.420 nan 0.000 0.269 99 P C 0.509 177.711 177.300 -0.163 0.000 1.209 99 P CA 0.106 63.153 63.100 -0.088 0.000 0.776 99 P CB 0.238 31.919 31.700 -0.033 0.000 0.876 100 A N 3.395 125.984 122.820 -0.386 0.000 1.897 100 A HA -0.012 4.305 4.320 -0.005 0.000 0.215 100 A C 2.113 179.597 177.584 -0.166 0.000 1.181 100 A CA 1.696 53.525 52.037 -0.348 0.000 0.620 100 A CB -1.607 17.062 19.000 -0.552 0.000 0.821 100 A HN 0.533 nan 8.150 nan 0.000 0.443 101 A N 0.908 123.635 122.820 -0.155 0.000 1.894 101 A HA -0.223 4.093 4.320 -0.005 0.000 0.220 101 A C 0.498 178.035 177.584 -0.078 0.000 1.237 101 A CA 2.422 54.389 52.037 -0.117 0.000 0.660 101 A CB -2.036 16.893 19.000 -0.118 0.000 0.835 101 A HN 0.512 nan 8.150 nan 0.000 0.461 102 P HA -0.189 nan 4.420 nan 0.000 0.219 102 P C 1.755 179.036 177.300 -0.032 0.000 1.146 102 P CA 1.797 64.876 63.100 -0.034 0.000 0.808 102 P CB -0.237 31.452 31.700 -0.018 0.000 0.779 103 M N -0.141 119.438 119.600 -0.035 0.000 2.099 103 M HA -0.101 4.376 4.480 -0.005 0.000 0.262 103 M C 1.806 178.088 176.300 -0.029 0.000 1.067 103 M CA 1.853 57.140 55.300 -0.022 0.000 1.124 103 M CB -0.515 32.080 32.600 -0.009 0.000 1.353 103 M HN -0.284 nan 8.290 nan 0.000 0.410 104 V N 1.045 120.934 119.914 -0.042 0.000 2.515 104 V HA -0.187 3.930 4.120 -0.005 0.000 0.250 104 V C 2.713 178.783 176.094 -0.041 0.000 1.058 104 V CA 1.673 63.947 62.300 -0.044 0.000 1.064 104 V CB -1.635 30.156 31.823 -0.054 0.000 0.675 104 V HN 0.657 nan 8.190 nan 0.000 0.461 105 A N 0.187 122.982 122.820 -0.042 0.000 1.930 105 A HA -0.042 4.275 4.320 -0.005 0.000 0.217 105 A C 2.431 179.998 177.584 -0.027 0.000 1.175 105 A CA 1.873 53.888 52.037 -0.036 0.000 0.627 105 A CB -0.655 18.323 19.000 -0.037 0.000 0.815 105 A HN 0.544 nan 8.150 nan 0.000 0.443 106 A N -0.449 122.357 122.820 -0.024 0.000 1.898 106 A HA -0.046 4.270 4.320 -0.005 0.000 0.216 106 A C 2.382 179.955 177.584 -0.019 0.000 1.181 106 A CA 1.939 53.965 52.037 -0.018 0.000 0.620 106 A CB -0.827 18.164 19.000 -0.015 0.000 0.819 106 A HN 0.446 nan 8.150 nan 0.000 0.442 107 S N -0.110 115.577 115.700 -0.023 0.000 2.419 107 S HA -0.024 4.443 4.470 -0.005 0.000 0.233 107 S C 1.512 176.097 174.600 -0.025 0.000 1.016 107 S CA 1.103 59.288 58.200 -0.024 0.000 0.974 107 S CB -0.333 62.848 63.200 -0.031 0.000 0.786 107 S HN 0.505 nan 8.310 nan 0.000 0.492 108 L N 0.635 121.843 121.223 -0.025 0.000 2.554 108 L HA 0.184 4.521 4.340 -0.005 0.000 0.226 108 L C 1.398 178.257 176.870 -0.018 0.000 1.137 108 L CA 0.287 55.113 54.840 -0.023 0.000 0.863 108 L CB -0.535 41.509 42.059 -0.025 0.000 0.985 108 L HN 0.474 nan 8.230 nan 0.000 0.451 109 G N 0.823 109.613 108.800 -0.017 0.000 2.303 109 G HA2 -0.108 3.848 3.960 -0.005 0.000 0.260 109 G HA3 -0.108 3.848 3.960 -0.005 0.000 0.260 109 G C 0.168 175.061 174.900 -0.013 0.000 1.106 109 G CA 0.070 45.162 45.100 -0.014 0.000 0.900 109 G HN 0.484 nan 8.290 nan 0.000 0.495 110 A N 0.017 122.828 122.820 -0.015 0.000 3.368 110 A HA 0.614 4.931 4.320 -0.005 0.000 0.211 110 A C 1.207 178.782 177.584 -0.015 0.000 1.004 110 A CA 0.819 52.847 52.037 -0.015 0.000 1.059 110 A CB -0.126 18.863 19.000 -0.017 0.000 1.298 110 A HN 1.105 nan 8.150 nan 0.000 0.613 111 K N -0.787 119.605 120.400 -0.013 0.000 2.360 111 K HA -0.079 4.238 4.320 -0.005 0.000 0.201 111 K C 1.332 177.926 176.600 -0.010 0.000 1.046 111 K CA 1.936 58.216 56.287 -0.012 0.000 0.940 111 K CB -0.146 32.348 32.500 -0.010 0.000 0.748 111 K HN 0.428 nan 8.250 nan 0.000 0.465 112 G N 2.300 111.095 108.800 -0.009 0.000 2.683 112 G HA2 0.068 4.025 3.960 -0.005 0.000 0.213 112 G HA3 0.068 4.025 3.960 -0.005 0.000 0.213 112 G C 0.803 175.700 174.900 -0.006 0.000 1.142 112 G CA -0.011 45.086 45.100 -0.006 0.000 0.793 112 G HN 0.482 nan 8.290 nan 0.000 0.534 113 I N 0.371 120.935 120.570 -0.010 0.000 2.754 113 I HA 0.429 4.596 4.170 -0.005 0.000 0.285 113 I C 0.658 176.771 176.117 -0.007 0.000 1.166 113 I CA -1.234 60.060 61.300 -0.010 0.000 1.417 113 I CB 0.671 38.660 38.000 -0.018 0.000 1.382 113 I HN -0.004 nan 8.210 nan 0.000 0.588 114 L N 4.524 125.749 121.223 0.002 0.000 2.479 114 L HA 0.850 5.186 4.340 -0.005 0.000 0.270 114 L C 0.310 177.181 176.870 0.003 0.000 1.236 114 L CA 0.522 55.375 54.840 0.022 0.000 0.823 114 L CB -0.264 41.820 42.059 0.042 0.000 1.098 114 L HN 1.049 nan 8.230 nan 0.000 0.500 115 G N 0.746 109.569 108.800 0.039 0.000 2.361 115 G HA2 0.503 4.460 3.960 -0.005 0.000 0.299 115 G HA3 0.503 4.460 3.960 -0.005 0.000 0.299 115 G C -1.492 173.443 174.900 0.060 0.000 1.544 115 G CA -0.369 44.699 45.100 -0.054 0.000 0.860 115 G HN 1.311 nan 8.290 nan 0.000 0.610 116 F N -1.232 118.687 119.950 -0.051 0.000 2.745 116 F HA 0.822 5.347 4.527 -0.004 0.000 0.316 116 F C -1.410 174.346 175.800 -0.073 0.000 1.155 116 F CA -1.429 56.535 58.000 -0.061 0.000 0.937 116 F CB 1.085 40.054 39.000 -0.052 0.000 1.361 116 F HN 0.357 nan 8.300 nan 0.000 0.472 117 D N 1.636 122.145 120.400 0.182 0.000 2.175 117 D HA 0.584 5.220 4.640 -0.005 0.000 0.248 117 D C -1.207 175.210 176.300 0.194 0.000 1.047 117 D CA -0.052 53.981 54.000 0.054 0.000 0.883 117 D CB 2.121 42.898 40.800 -0.039 0.000 1.180 117 D HN 0.809 nan 8.370 nan 0.000 0.438 118 L N 0.759 122.044 121.223 0.103 0.000 2.409 118 L HA 0.544 4.880 4.340 -0.005 0.000 0.272 118 L C -1.242 175.658 176.870 0.051 0.000 0.980 118 L CA -0.299 54.616 54.840 0.126 0.000 0.826 118 L CB 1.496 43.664 42.059 0.182 0.000 1.268 118 L HN 0.210 nan 8.230 nan 0.000 0.407 119 S N 3.633 119.348 115.700 0.024 0.000 2.519 119 S HA 0.805 5.272 4.470 -0.005 0.000 0.309 119 S C -0.003 174.589 174.600 -0.013 0.000 1.100 119 S CA -0.103 58.103 58.200 0.010 0.000 1.059 119 S CB 1.793 64.995 63.200 0.003 0.000 1.008 119 S HN 0.757 nan 8.310 nan 0.000 0.478 120 A N 2.258 125.092 122.820 0.024 0.000 2.758 120 A HA 0.683 4.999 4.320 -0.005 0.000 0.223 120 A C 0.695 178.331 177.584 0.087 0.000 0.877 120 A CA 0.067 52.124 52.037 0.033 0.000 1.152 120 A CB -0.629 18.418 19.000 0.078 0.000 1.239 120 A HN 1.652 nan 8.150 nan 0.000 0.470 121 G N -0.764 108.059 108.800 0.038 0.000 2.641 121 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.254 121 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.254 121 G C 1.000 175.908 174.900 0.012 0.000 1.315 121 G CA -0.069 45.042 45.100 0.019 0.000 0.907 121 G HN 1.118 nan 8.290 nan 0.000 0.572 122 C N 0.651 119.917 119.300 -0.057 0.000 2.413 122 C HA 0.276 4.733 4.460 -0.005 0.000 0.292 122 C C 2.876 177.797 174.990 -0.115 0.000 1.435 122 C CA 1.618 60.531 59.018 -0.175 0.000 1.791 122 C CB -1.751 25.676 27.740 -0.522 0.000 1.784 122 C HN 1.461 nan 8.230 nan 0.000 0.548 123 A N 0.428 123.260 122.820 0.021 0.000 2.460 123 A HA 0.479 4.796 4.320 -0.005 0.000 0.258 123 A C 2.009 179.726 177.584 0.221 0.000 1.300 123 A CA 0.690 52.797 52.037 0.117 0.000 0.913 123 A CB -0.504 18.607 19.000 0.186 0.000 1.031 123 A HN 0.499 nan 8.150 nan 0.000 0.512 124 G N -0.782 108.142 108.800 0.207 0.000 2.443 124 G HA2 -0.156 3.801 3.960 -0.005 0.000 0.219 124 G HA3 -0.156 3.801 3.960 -0.005 0.000 0.219 124 G C 1.232 176.262 174.900 0.217 0.000 1.131 124 G CA 1.027 46.270 45.100 0.238 0.000 0.775 124 G HN 0.517 nan 8.290 nan 0.000 0.547 125 F N 2.321 122.311 119.950 0.066 0.000 2.102 125 F HA 0.005 4.529 4.527 -0.005 0.000 0.298 125 F C 2.560 178.382 175.800 0.038 0.000 1.105 125 F CA 1.762 59.786 58.000 0.040 0.000 1.239 125 F CB -0.370 38.642 39.000 0.019 0.000 0.991 125 F HN 0.114 nan 8.300 nan 0.000 0.474 126 G N -1.181 107.676 108.800 0.095 0.000 2.418 126 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.217 126 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.217 126 G C 1.480 176.297 174.900 -0.138 0.000 1.158 126 G CA 1.080 46.147 45.100 -0.056 0.000 0.771 126 G HN 0.491 nan 8.290 nan 0.000 0.545 127 Y N 1.094 121.384 120.300 -0.017 0.000 2.145 127 Y HA -0.020 4.528 4.550 -0.004 0.000 0.286 127 Y C 3.233 179.099 175.900 -0.056 0.000 1.145 127 Y CA 0.878 58.965 58.100 -0.022 0.000 1.148 127 Y CB -0.193 38.269 38.460 0.003 0.000 0.981 127 Y HN 0.266 nan 8.280 nan 0.000 0.507 128 A N -0.167 122.682 122.820 0.049 0.000 1.902 128 A HA -0.205 4.112 4.320 -0.005 0.000 0.217 128 A C 2.133 179.615 177.584 -0.170 0.000 1.181 128 A CA 1.659 53.653 52.037 -0.072 0.000 0.623 128 A CB -1.017 17.886 19.000 -0.161 0.000 0.818 128 A HN 0.441 nan 8.150 nan 0.000 0.443 129 L N 0.028 121.063 121.223 -0.313 0.000 2.017 129 L HA -0.041 4.296 4.340 -0.005 0.000 0.208 129 L C 2.455 179.253 176.870 -0.119 0.000 1.073 129 L CA 2.371 57.034 54.840 -0.295 0.000 0.745 129 L CB -1.081 40.745 42.059 -0.389 0.000 0.894 129 L HN 0.312 nan 8.230 nan 0.000 0.432 130 G N -1.302 107.458 108.800 -0.066 0.000 2.421 130 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.216 130 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.216 130 G C 1.620 176.533 174.900 0.022 0.000 1.171 130 G CA 0.833 45.929 45.100 -0.006 0.000 0.775 130 G HN 0.634 nan 8.290 nan 0.000 0.543 131 A N 1.246 124.096 122.820 0.050 0.000 1.908 131 A HA 0.165 4.482 4.320 -0.005 0.000 0.218 131 A C 2.825 180.444 177.584 0.058 0.000 1.181 131 A CA 2.505 54.594 52.037 0.086 0.000 0.627 131 A CB -0.854 18.246 19.000 0.166 0.000 0.818 131 A HN 0.825 nan 8.150 nan 0.000 0.445 132 A N -0.227 122.594 122.820 0.002 0.000 1.877 132 A HA 0.163 4.480 4.320 -0.005 0.000 0.216 132 A C 2.545 180.126 177.584 -0.005 0.000 1.186 132 A CA 2.190 54.215 52.037 -0.020 0.000 0.620 132 A CB -1.133 17.824 19.000 -0.072 0.000 0.822 132 A HN 1.133 nan 8.150 nan 0.000 0.443 133 A N 0.145 122.959 122.820 -0.010 0.000 1.908 133 A HA -0.227 4.089 4.320 -0.005 0.000 0.218 133 A C 1.769 179.361 177.584 0.014 0.000 1.181 133 A CA 1.982 54.020 52.037 0.002 0.000 0.627 133 A CB -0.643 18.358 19.000 0.002 0.000 0.818 133 A HN 0.501 nan 8.150 nan 0.000 0.445 134 D N -0.806 119.607 120.400 0.021 0.000 2.117 134 D HA -0.159 4.478 4.640 -0.005 0.000 0.197 134 D C 1.923 178.239 176.300 0.027 0.000 0.987 134 D CA 1.537 55.553 54.000 0.027 0.000 0.829 134 D CB -0.381 40.439 40.800 0.033 0.000 0.961 134 D HN 0.559 nan 8.370 nan 0.000 0.460 135 M N 0.342 119.962 119.600 0.034 0.000 2.086 135 M HA -0.150 4.327 4.480 -0.005 0.000 0.261 135 M C 2.109 178.422 176.300 0.021 0.000 1.067 135 M CA 1.342 56.663 55.300 0.035 0.000 1.116 135 M CB -0.008 32.623 32.600 0.052 0.000 1.348 135 M HN -0.083 nan 8.290 nan 0.000 0.407 136 I N -0.119 120.459 120.570 0.015 0.000 2.163 136 I HA -0.335 3.831 4.170 -0.005 0.000 0.243 136 I C 2.454 178.577 176.117 0.009 0.000 1.085 136 I CA 1.502 62.807 61.300 0.008 0.000 1.347 136 I CB -0.519 37.483 38.000 0.004 0.000 1.044 136 I HN 0.331 nan 8.210 nan 0.000 0.408 137 R N 0.594 121.101 120.500 0.012 0.000 2.096 137 R HA -0.084 4.253 4.340 -0.005 0.000 0.235 137 R C 2.280 178.587 176.300 0.011 0.000 1.127 137 R CA 1.326 57.433 56.100 0.012 0.000 0.968 137 R CB -0.656 29.652 30.300 0.015 0.000 0.861 137 R HN 0.433 nan 8.270 nan 0.000 0.440 138 G N -0.358 108.450 108.800 0.013 0.000 2.679 138 G HA2 0.024 3.981 3.960 -0.005 0.000 0.212 138 G HA3 0.024 3.981 3.960 -0.005 0.000 0.212 138 G C 0.924 175.830 174.900 0.010 0.000 1.137 138 G CA 0.544 45.651 45.100 0.012 0.000 0.787 138 G HN 0.493 nan 8.290 nan 0.000 0.534 139 G N -1.224 107.582 108.800 0.009 0.000 2.148 139 G HA2 -0.137 3.819 3.960 -0.005 0.000 0.254 139 G HA3 -0.137 3.819 3.960 -0.005 0.000 0.254 139 G C 1.140 176.045 174.900 0.009 0.000 0.981 139 G CA 0.508 45.612 45.100 0.007 0.000 0.670 139 G HN 1.098 nan 8.290 nan 0.000 0.528 140 G N -0.810 107.998 108.800 0.013 0.000 2.880 140 G HA2 0.675 4.632 3.960 -0.005 0.000 0.209 140 G HA3 0.675 4.632 3.960 -0.005 0.000 0.209 140 G C 0.549 175.459 174.900 0.016 0.000 1.157 140 G CA 1.816 46.926 45.100 0.017 0.000 0.779 140 G HN 1.915 nan 8.290 nan 0.000 0.539 141 A N -2.217 120.609 122.820 0.011 0.000 2.567 141 A HA 0.750 5.067 4.320 -0.005 0.000 0.291 141 A C 0.207 177.792 177.584 0.001 0.000 1.048 141 A CA 0.385 52.425 52.037 0.005 0.000 0.661 141 A CB 0.275 19.278 19.000 0.004 0.000 1.288 141 A HN 0.813 nan 8.150 nan 0.000 0.424 142 A N -0.417 122.402 122.820 -0.003 0.000 1.988 142 A HA 0.602 4.919 4.320 -0.005 0.000 0.201 142 A C 0.744 178.324 177.584 -0.006 0.000 1.410 142 A CA 1.605 53.640 52.037 -0.004 0.000 0.832 142 A CB 0.074 19.071 19.000 -0.005 0.000 0.981 142 A HN 1.188 nan 8.150 nan 0.000 0.492 143 T N 0.616 115.165 114.554 -0.009 0.000 2.848 143 T HA 0.698 5.044 4.350 -0.005 0.000 0.285 143 T C -0.668 174.022 174.700 -0.018 0.000 0.995 143 T CA -0.104 61.989 62.100 -0.011 0.000 0.970 143 T CB 1.464 70.326 68.868 -0.009 0.000 0.976 143 T HN 0.270 nan 8.240 nan 0.000 0.441 144 M N 2.411 121.997 119.600 -0.024 0.000 2.658 144 M HA 0.556 5.032 4.480 -0.005 0.000 0.295 144 M C -1.409 174.866 176.300 -0.042 0.000 1.248 144 M CA -0.898 54.378 55.300 -0.040 0.000 0.843 144 M CB 2.529 35.097 32.600 -0.054 0.000 1.749 144 M HN 0.316 nan 8.290 nan 0.000 0.464 145 L N 1.865 123.054 121.223 -0.057 0.000 2.298 145 L HA 0.568 4.904 4.340 -0.005 0.000 0.284 145 L C -1.211 175.613 176.870 -0.076 0.000 1.013 145 L CA -0.768 54.044 54.840 -0.048 0.000 0.824 145 L CB 1.637 43.671 42.059 -0.041 0.000 1.221 145 L HN 0.368 nan 8.230 nan 0.000 0.418 146 V N 4.989 124.868 119.914 -0.058 0.000 2.357 146 V HA 0.385 4.502 4.120 -0.005 0.000 0.284 146 V C -0.323 175.790 176.094 0.031 0.000 1.018 146 V CA -0.555 61.691 62.300 -0.090 0.000 0.841 146 V CB 2.119 33.821 31.823 -0.201 0.000 0.991 146 V HN 0.425 nan 8.190 nan 0.000 0.437 147 V N 5.047 124.979 119.914 0.030 0.000 2.487 147 V HA 0.875 4.992 4.120 -0.005 0.000 0.298 147 V C 0.395 176.568 176.094 0.132 0.000 1.028 147 V CA -0.056 62.302 62.300 0.096 0.000 0.860 147 V CB 1.832 33.676 31.823 0.035 0.000 0.991 147 V HN 0.897 nan 8.190 nan 0.000 0.427 148 G N 3.359 112.283 108.800 0.206 0.000 2.335 148 G HA2 0.556 4.512 3.960 -0.005 0.000 0.314 148 G HA3 0.556 4.512 3.960 -0.005 0.000 0.314 148 G C -0.463 174.484 174.900 0.079 0.000 1.129 148 G CA -0.250 44.947 45.100 0.162 0.000 0.912 148 G HN 0.833 nan 8.290 nan 0.000 0.443 149 T N 1.557 116.141 114.554 0.051 0.000 2.886 149 T HA 0.607 4.954 4.350 -0.005 0.000 0.292 149 T C -1.256 173.454 174.700 0.016 0.000 1.012 149 T CA -0.617 61.506 62.100 0.039 0.000 0.982 149 T CB 1.601 70.487 68.868 0.029 0.000 1.018 149 T HN 0.421 nan 8.240 nan 0.000 0.451 150 E N 2.833 123.046 120.200 0.022 0.000 2.331 150 E HA 0.320 4.667 4.350 -0.005 0.000 0.275 150 E C -1.046 175.559 176.600 0.007 0.000 0.895 150 E CA -0.742 55.655 56.400 -0.004 0.000 0.753 150 E CB 2.352 32.056 29.700 0.007 0.000 1.216 150 E HN 0.536 nan 8.360 nan 0.000 0.434 151 K N 3.529 123.923 120.400 -0.010 0.000 2.954 151 K HA 0.303 4.620 4.320 -0.005 0.000 0.171 151 K C 0.638 177.285 176.600 0.079 0.000 1.079 151 K CA -0.013 56.297 56.287 0.039 0.000 0.908 151 K CB 0.109 32.672 32.500 0.106 0.000 1.142 151 K HN 0.414 nan 8.250 nan 0.000 0.613 152 L N 0.237 121.459 121.223 -0.001 0.000 2.201 152 L HA -0.136 4.200 4.340 -0.005 0.000 0.212 152 L C 1.952 178.788 176.870 -0.056 0.000 1.105 152 L CA 0.788 55.617 54.840 -0.018 0.000 0.775 152 L CB -0.194 41.820 42.059 -0.076 0.000 0.913 152 L HN 0.414 nan 8.230 nan 0.000 0.440 153 S N 0.501 116.055 115.700 -0.243 0.000 2.390 153 S HA -0.196 4.271 4.470 -0.005 0.000 0.234 153 S C -0.375 174.125 174.600 -0.166 0.000 1.063 153 S CA 2.126 60.044 58.200 -0.471 0.000 1.108 153 S CB -1.299 61.352 63.200 -0.915 0.000 0.975 153 S HN 0.328 nan 8.310 nan 0.000 0.442 154 P HA -0.033 nan 4.420 nan 0.000 0.223 154 P C 1.193 178.497 177.300 0.005 0.000 1.144 154 P CA 1.276 64.340 63.100 -0.061 0.000 0.783 154 P CB -0.235 31.369 31.700 -0.160 0.000 0.771 155 T N -4.699 109.900 114.554 0.075 0.000 3.145 155 T HA 0.254 4.600 4.350 -0.005 0.000 0.255 155 T C 0.475 175.309 174.700 0.223 0.000 1.039 155 T CA -0.221 61.981 62.100 0.170 0.000 0.928 155 T CB -0.650 68.316 68.868 0.164 0.000 1.029 155 T HN -0.089 nan 8.240 nan 0.000 0.554 156 I N 1.967 122.603 120.570 0.110 0.000 2.440 156 I HA 0.385 4.551 4.170 -0.005 0.000 0.294 156 I C -0.318 175.601 176.117 -0.331 0.000 0.995 156 I CA -0.831 60.461 61.300 -0.014 0.000 1.306 156 I CB 1.250 39.273 38.000 0.038 0.000 1.407 156 I HN 0.056 nan 8.210 nan 0.000 0.501 157 D N 5.897 125.928 120.400 -0.615 0.000 2.467 157 D HA 0.252 4.889 4.640 -0.005 0.000 0.220 157 D C 0.825 176.826 176.300 -0.498 0.000 1.103 157 D CA -0.327 53.049 54.000 -1.040 0.000 0.886 157 D CB 1.032 41.132 40.800 -1.167 0.000 1.025 157 D HN 0.439 nan 8.370 nan 0.000 0.514 158 M N 2.063 121.370 119.600 -0.488 0.000 2.331 158 M HA -0.221 4.256 4.480 -0.005 0.000 0.260 158 M C 0.645 176.803 176.300 -0.236 0.000 1.072 158 M CA 1.558 56.639 55.300 -0.365 0.000 1.065 158 M CB -0.131 32.113 32.600 -0.594 0.000 1.392 158 M HN 0.546 nan 8.290 nan 0.000 0.427 159 Y N -2.025 118.198 120.300 -0.128 0.000 2.466 159 Y HA 0.071 4.618 4.550 -0.005 0.000 0.272 159 Y C 0.433 176.308 175.900 -0.042 0.000 1.169 159 Y CA -0.821 57.246 58.100 -0.055 0.000 1.285 159 Y CB 0.215 38.638 38.460 -0.061 0.000 1.078 159 Y HN -0.028 nan 8.280 nan 0.000 0.523 160 D N 0.949 121.366 120.400 0.028 0.000 2.468 160 D HA 0.244 4.881 4.640 -0.005 0.000 0.218 160 D C 0.815 177.137 176.300 0.036 0.000 1.155 160 D CA -0.074 53.932 54.000 0.010 0.000 0.924 160 D CB 1.056 41.825 40.800 -0.052 0.000 1.029 160 D HN 0.250 nan 8.370 nan 0.000 0.515 161 A N 2.662 125.549 122.820 0.112 0.000 2.277 161 A HA 0.097 4.414 4.320 -0.005 0.000 0.208 161 A C 1.744 179.462 177.584 0.223 0.000 1.202 161 A CA 1.028 53.196 52.037 0.218 0.000 0.762 161 A CB -0.129 18.981 19.000 0.184 0.000 0.770 161 A HN 0.539 nan 8.150 nan 0.000 0.487 162 G N -0.499 108.319 108.800 0.031 0.000 3.044 162 G HA2 0.239 4.196 3.960 -0.005 0.000 0.223 162 G HA3 0.239 4.196 3.960 -0.005 0.000 0.223 162 G C 0.404 175.135 174.900 -0.281 0.000 1.123 162 G CA 0.601 45.688 45.100 -0.021 0.000 0.765 162 G HN 0.760 nan 8.290 nan 0.000 0.546 163 N N -1.690 116.705 118.700 -0.508 0.000 1.975 163 N HA -0.074 4.663 4.740 -0.005 0.000 0.220 163 N C 1.236 176.401 175.510 -0.575 0.000 1.413 163 N CA 0.365 53.026 53.050 -0.649 0.000 0.722 163 N CB -1.186 37.157 38.487 -0.240 0.000 1.151 163 N HN 0.145 nan 8.380 nan 0.000 0.557 164 C N -0.441 118.543 119.300 -0.527 0.000 2.522 164 C HA 0.387 4.844 4.460 -0.005 0.000 0.271 164 C C 1.158 176.120 174.990 -0.046 0.000 1.425 164 C CA -0.348 58.569 59.018 -0.168 0.000 1.751 164 C CB -2.143 25.583 27.740 -0.023 0.000 1.775 164 C HN 0.502 nan 8.230 nan 0.000 0.557 165 F N -1.942 118.028 119.950 0.034 0.000 2.706 165 F HA 0.560 5.084 4.527 -0.005 0.000 0.313 165 F C 1.429 177.220 175.800 -0.016 0.000 1.096 165 F CA -0.692 57.324 58.000 0.028 0.000 1.219 165 F CB -0.598 38.410 39.000 0.013 0.000 1.051 165 F HN 0.078 nan 8.300 nan 0.000 0.568 166 I N -0.472 119.930 120.570 -0.280 0.000 2.729 166 I HA 0.080 4.246 4.170 -0.005 0.000 0.256 166 I C 0.231 176.192 176.117 -0.260 0.000 1.115 166 I CA 0.207 61.322 61.300 -0.308 0.000 1.446 166 I CB -0.023 37.585 38.000 -0.653 0.000 1.176 166 I HN -0.130 nan 8.210 nan 0.000 0.446 167 F N 1.843 121.814 119.950 0.034 0.000 2.429 167 F HA 0.529 5.053 4.527 -0.005 0.000 0.348 167 F C 0.527 176.395 175.800 0.113 0.000 1.109 167 F CA -0.672 57.360 58.000 0.054 0.000 1.232 167 F CB 0.448 39.460 39.000 0.019 0.000 1.157 167 F HN -0.076 nan 8.300 nan 0.000 0.564 168 A N 2.011 125.002 122.820 0.286 0.000 2.569 168 A HA 0.670 4.987 4.320 -0.005 0.000 0.290 168 A C -1.286 176.358 177.584 0.099 0.000 1.136 168 A CA -0.945 51.227 52.037 0.225 0.000 0.710 168 A CB 1.212 20.356 19.000 0.241 0.000 1.303 168 A HN 0.548 nan 8.150 nan 0.000 0.413 169 D N -0.548 119.885 120.400 0.054 0.000 2.340 169 D HA 0.697 5.333 4.640 -0.005 0.000 0.251 169 D C 0.385 176.715 176.300 0.051 0.000 1.080 169 D CA 0.850 54.866 54.000 0.026 0.000 0.971 169 D CB 1.718 42.511 40.800 -0.011 0.000 1.137 169 D HN 1.145 nan 8.370 nan 0.000 0.475 170 G N -1.518 107.318 108.800 0.059 0.000 2.315 170 G HA2 0.618 4.575 3.960 -0.005 0.000 0.294 170 G HA3 0.618 4.575 3.960 -0.005 0.000 0.294 170 G C -2.010 172.951 174.900 0.101 0.000 1.300 170 G CA -0.045 45.089 45.100 0.057 0.000 0.843 170 G HN 0.719 nan 8.290 nan 0.000 0.527 171 A N -1.613 121.275 122.820 0.114 0.000 2.586 171 A HA 1.156 5.472 4.320 -0.005 0.000 0.291 171 A C -0.633 177.006 177.584 0.091 0.000 1.062 171 A CA 0.262 52.365 52.037 0.110 0.000 0.666 171 A CB 1.032 20.122 19.000 0.150 0.000 1.281 171 A HN 2.723 nan 8.150 nan 0.000 0.421 172 A N -0.579 122.281 122.820 0.067 0.000 2.582 172 A HA 0.932 5.249 4.320 -0.005 0.000 0.297 172 A C -0.570 177.061 177.584 0.078 0.000 1.059 172 A CA 0.293 52.360 52.037 0.051 0.000 0.705 172 A CB 0.521 19.513 19.000 -0.013 0.000 1.279 172 A HN 2.654 nan 8.150 nan 0.000 0.404 173 A N 0.586 123.458 122.820 0.086 0.000 2.430 173 A HA 0.972 5.289 4.320 -0.005 0.000 0.300 173 A C -0.322 177.333 177.584 0.119 0.000 1.124 173 A CA -0.107 51.999 52.037 0.115 0.000 0.766 173 A CB 1.500 20.541 19.000 0.068 0.000 1.328 173 A HN 2.357 nan 8.150 nan 0.000 0.424 174 V N -1.561 118.434 119.914 0.136 0.000 2.962 174 V HA 0.846 4.963 4.120 -0.005 0.000 0.313 174 V C -0.724 175.406 176.094 0.059 0.000 1.099 174 V CA -0.816 61.552 62.300 0.113 0.000 0.971 174 V CB 1.321 33.253 31.823 0.182 0.000 1.028 174 V HN 0.738 nan 8.190 nan 0.000 0.430 175 V N 3.176 123.117 119.914 0.045 0.000 2.427 175 V HA 0.604 4.720 4.120 -0.005 0.000 0.286 175 V C -0.094 176.012 176.094 0.020 0.000 1.034 175 V CA -0.387 61.926 62.300 0.021 0.000 0.893 175 V CB 1.572 33.406 31.823 0.018 0.000 0.982 175 V HN 0.793 nan 8.190 nan 0.000 0.452 176 V N 4.067 123.983 119.914 0.004 0.000 2.495 176 V HA 0.972 5.089 4.120 -0.005 0.000 0.298 176 V C 0.547 176.641 176.094 -0.000 0.000 1.031 176 V CA 0.148 62.450 62.300 0.003 0.000 0.871 176 V CB 1.206 33.021 31.823 -0.014 0.000 0.988 176 V HN 1.050 nan 8.190 nan 0.000 0.432 177 G N 3.409 112.213 108.800 0.005 0.000 2.815 177 G HA2 0.597 4.553 3.960 -0.005 0.000 0.305 177 G HA3 0.597 4.553 3.960 -0.005 0.000 0.305 177 G C -0.973 173.927 174.900 -0.000 0.000 1.277 177 G CA -0.538 44.562 45.100 -0.000 0.000 0.795 177 G HN 0.808 nan 8.290 nan 0.000 0.528 178 E N -0.735 119.460 120.200 -0.008 0.000 2.331 178 E HA 0.565 4.912 4.350 -0.005 0.000 0.272 178 E C -0.158 176.425 176.600 -0.029 0.000 1.036 178 E CA -0.195 56.196 56.400 -0.016 0.000 0.864 178 E CB 1.172 30.860 29.700 -0.020 0.000 1.035 178 E HN 0.611 nan 8.360 nan 0.000 0.408 179 T N 0.512 115.042 114.554 -0.040 0.000 2.896 179 T HA 0.365 4.712 4.350 -0.005 0.000 0.297 179 T C -2.117 172.473 174.700 -0.184 0.000 1.108 179 T CA -1.910 60.141 62.100 -0.083 0.000 1.004 179 T CB 1.316 70.177 68.868 -0.011 0.000 1.159 179 T HN 0.225 nan 8.240 nan 0.000 0.499 180 P HA 0.025 nan 4.420 nan 0.000 0.215 180 P C -0.174 176.829 177.300 -0.496 0.000 1.157 180 P CA 1.247 63.982 63.100 -0.608 0.000 0.874 180 P CB -0.110 30.929 31.700 -1.102 0.000 0.790 181 F N -3.410 116.546 119.950 0.010 0.000 2.579 181 F HA 0.613 5.137 4.527 -0.006 0.000 0.324 181 F C 0.286 176.094 175.800 0.012 0.000 1.058 181 F CA -2.472 55.535 58.000 0.011 0.000 0.944 181 F CB -0.367 38.640 39.000 0.011 0.000 1.245 181 F HN -0.435 nan 8.300 nan 0.000 0.477 182 Q N 0.939 120.879 119.800 0.233 0.000 2.269 182 Q HA 0.344 4.681 4.340 -0.005 0.000 0.300 182 Q C 0.725 176.814 176.000 0.149 0.000 1.070 182 Q CA 0.973 56.860 55.803 0.141 0.000 0.957 182 Q CB 0.877 29.672 28.738 0.095 0.000 1.131 182 Q HN 0.938 nan 8.270 nan 0.000 0.377 183 G N 3.949 112.821 108.800 0.119 0.000 3.228 183 G HA2 0.293 4.249 3.960 -0.005 0.000 0.245 183 G HA3 0.293 4.249 3.960 -0.005 0.000 0.245 183 G C -0.081 174.864 174.900 0.074 0.000 1.051 183 G CA -0.156 45.009 45.100 0.109 0.000 0.809 183 G HN 0.562 nan 8.290 nan 0.000 0.531 184 I N 1.272 121.878 120.570 0.061 0.000 2.500 184 I HA 0.411 4.577 4.170 -0.005 0.000 0.286 184 I C 0.583 176.725 176.117 0.041 0.000 1.063 184 I CA -1.033 60.295 61.300 0.047 0.000 1.062 184 I CB 1.989 40.010 38.000 0.035 0.000 1.223 184 I HN 0.016 nan 8.210 nan 0.000 0.435 185 G N 6.031 114.855 108.800 0.040 0.000 2.616 185 G HA2 0.500 4.457 3.960 -0.005 0.000 0.268 185 G HA3 0.500 4.457 3.960 -0.005 0.000 0.268 185 G C -2.485 172.434 174.900 0.031 0.000 1.213 185 G CA -1.016 44.105 45.100 0.035 0.000 0.926 185 G HN 0.350 nan 8.290 nan 0.000 0.523 186 P HA 0.102 nan 4.420 nan 0.000 0.267 186 P C -0.061 177.256 177.300 0.029 0.000 1.200 186 P CA 0.124 63.242 63.100 0.029 0.000 0.772 186 P CB 0.469 32.187 31.700 0.030 0.000 0.855 187 T N 1.504 116.074 114.554 0.026 0.000 2.869 187 T HA 0.294 4.641 4.350 -0.005 0.000 0.295 187 T C -0.064 174.652 174.700 0.026 0.000 0.987 187 T CA -0.291 61.818 62.100 0.015 0.000 1.109 187 T CB 0.881 69.752 68.868 0.005 0.000 0.932 187 T HN 0.325 nan 8.240 nan 0.000 0.518 188 V N 2.183 122.115 119.914 0.029 0.000 2.483 188 V HA 0.856 4.972 4.120 -0.005 0.000 0.297 188 V C -0.616 175.521 176.094 0.070 0.000 1.027 188 V CA -0.339 62.004 62.300 0.072 0.000 0.855 188 V CB 0.639 32.524 31.823 0.104 0.000 0.995 188 V HN 1.170 nan 8.190 nan 0.000 0.424 189 A N 4.524 127.362 122.820 0.030 0.000 2.552 189 A HA 1.104 5.420 4.320 -0.005 0.000 0.288 189 A C 0.038 177.396 177.584 -0.377 0.000 1.193 189 A CA -0.177 51.743 52.037 -0.195 0.000 0.713 189 A CB 1.674 20.510 19.000 -0.274 0.000 1.305 189 A HN 2.156 nan 8.150 nan 0.000 0.424 190 G N -1.637 106.601 108.800 -0.936 0.000 2.325 190 G HA2 0.731 4.687 3.960 -0.005 0.000 0.295 190 G HA3 0.731 4.687 3.960 -0.005 0.000 0.295 190 G C -0.595 173.989 174.900 -0.527 0.000 1.274 190 G CA 0.874 45.587 45.100 -0.646 0.000 0.857 190 G HN 2.299 nan 8.290 nan 0.000 0.499 191 S N -1.545 114.135 115.700 -0.033 0.000 2.694 191 S HA 0.729 5.195 4.470 -0.005 0.000 0.273 191 S C -2.295 172.411 174.600 0.178 0.000 1.180 191 S CA -0.265 58.003 58.200 0.113 0.000 0.864 191 S CB 2.331 65.543 63.200 0.019 0.000 1.198 191 S HN 1.026 nan 8.310 nan 0.000 0.499 192 D N -0.528 119.893 120.400 0.035 0.000 2.445 192 D HA 0.418 5.054 4.640 -0.005 0.000 0.236 192 D C 1.009 177.266 176.300 -0.071 0.000 1.315 192 D CA 0.203 54.195 54.000 -0.014 0.000 0.924 192 D CB 0.720 41.463 40.800 -0.094 0.000 1.447 192 D HN 0.727 nan 8.370 nan 0.000 0.532 193 G N 1.484 110.265 108.800 -0.032 0.000 2.442 193 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.219 193 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.219 193 G C 1.125 176.000 174.900 -0.041 0.000 1.141 193 G CA 0.548 45.625 45.100 -0.039 0.000 0.763 193 G HN 0.491 nan 8.290 nan 0.000 0.554 194 E N 0.022 120.205 120.200 -0.028 0.000 2.396 194 E HA -0.109 4.238 4.350 -0.005 0.000 0.200 194 E C 1.818 178.396 176.600 -0.038 0.000 1.023 194 E CA 0.615 57.002 56.400 -0.021 0.000 0.857 194 E CB 0.007 29.705 29.700 -0.003 0.000 0.775 194 E HN 0.564 nan 8.360 nan 0.000 0.525 195 Q N -0.938 118.817 119.800 -0.075 0.000 2.172 195 Q HA 0.268 4.604 4.340 -0.005 0.000 0.217 195 Q C 1.495 177.434 176.000 -0.102 0.000 0.832 195 Q CA -0.040 55.706 55.803 -0.096 0.000 1.010 195 Q CB 0.981 29.620 28.738 -0.166 0.000 1.133 195 Q HN 0.162 nan 8.270 nan 0.000 0.489 196 A N 1.463 124.236 122.820 -0.079 0.000 1.971 196 A HA -0.243 4.074 4.320 -0.005 0.000 0.222 196 A C 1.450 179.005 177.584 -0.049 0.000 1.182 196 A CA 1.850 53.847 52.037 -0.066 0.000 0.649 196 A CB -0.205 18.767 19.000 -0.047 0.000 0.818 196 A HN 0.281 nan 8.150 nan 0.000 0.458 197 D N -0.396 119.983 120.400 -0.036 0.000 2.352 197 D HA 0.251 4.888 4.640 -0.005 0.000 0.232 197 D C 1.886 178.183 176.300 -0.006 0.000 1.055 197 D CA 0.793 54.781 54.000 -0.020 0.000 0.891 197 D CB -0.100 40.692 40.800 -0.012 0.000 0.897 197 D HN 0.491 nan 8.370 nan 0.000 0.529 198 A N 0.705 123.516 122.820 -0.015 0.000 1.851 198 A HA -0.091 4.226 4.320 -0.005 0.000 0.216 198 A C 1.223 178.835 177.584 0.047 0.000 1.195 198 A CA 0.820 52.866 52.037 0.015 0.000 0.622 198 A CB -0.092 18.899 19.000 -0.016 0.000 0.831 198 A HN 0.213 nan 8.150 nan 0.000 0.444 199 I N 0.056 120.648 120.570 0.036 0.000 2.382 199 I HA 0.476 4.642 4.170 -0.005 0.000 0.286 199 I C -0.034 176.089 176.117 0.010 0.000 1.002 199 I CA -0.547 60.791 61.300 0.063 0.000 1.135 199 I CB 1.460 39.516 38.000 0.094 0.000 1.288 199 I HN 0.603 nan 8.210 nan 0.000 0.448 200 R N 4.280 124.779 120.500 -0.001 0.000 2.829 200 R HA 0.470 4.807 4.340 -0.005 0.000 0.267 200 R C -1.538 174.730 176.300 -0.054 0.000 1.051 200 R CA -1.070 55.010 56.100 -0.033 0.000 0.927 200 R CB 1.394 31.675 30.300 -0.031 0.000 1.292 200 R HN 0.467 nan 8.270 nan 0.000 0.445 201 Q N 1.036 120.783 119.800 -0.087 0.000 2.400 201 Q HA 0.143 4.480 4.340 -0.005 0.000 0.255 201 Q C -0.396 175.512 176.000 -0.155 0.000 1.008 201 Q CA -0.400 55.315 55.803 -0.147 0.000 0.841 201 Q CB 1.434 30.036 28.738 -0.227 0.000 1.220 201 Q HN 0.742 nan 8.270 nan 0.000 0.474 202 D N 3.967 124.293 120.400 -0.124 0.000 2.157 202 D HA -0.230 4.407 4.640 -0.005 0.000 0.191 202 D C 0.207 176.421 176.300 -0.143 0.000 1.004 202 D CA 1.654 55.591 54.000 -0.105 0.000 0.854 202 D CB -0.028 40.731 40.800 -0.067 0.000 0.936 202 D HN 0.499 nan 8.370 nan 0.000 0.446 203 I N 0.909 121.339 120.570 -0.233 0.000 2.465 203 I HA 0.198 4.365 4.170 -0.005 0.000 0.291 203 I C -0.686 175.249 176.117 -0.303 0.000 1.014 203 I CA -1.333 59.836 61.300 -0.217 0.000 1.093 203 I CB 1.860 39.736 38.000 -0.207 0.000 1.267 203 I HN -0.004 nan 8.210 nan 0.000 0.431 204 D N 3.234 123.523 120.400 -0.184 0.000 2.399 204 D HA -0.034 4.602 4.640 -0.005 0.000 0.241 204 D C 0.512 176.762 176.300 -0.085 0.000 1.133 204 D CA -0.195 53.704 54.000 -0.168 0.000 0.890 204 D CB 0.684 41.457 40.800 -0.045 0.000 1.201 204 D HN 0.464 nan 8.370 nan 0.000 0.432 205 W N 1.049 122.400 121.300 0.085 0.000 2.364 205 W HA -0.097 4.559 4.660 -0.006 0.000 0.281 205 W C 1.561 178.129 176.519 0.083 0.000 1.219 205 W CA -0.399 57.025 57.345 0.133 0.000 1.220 205 W CB -0.113 29.404 29.460 0.096 0.000 1.127 205 W HN 0.429 nan 8.180 nan 0.000 0.556 206 I N -0.428 120.284 120.570 0.237 0.000 2.584 206 I HA -0.147 4.020 4.170 -0.005 0.000 0.255 206 I C 2.121 178.287 176.117 0.082 0.000 1.145 206 I CA 1.340 62.716 61.300 0.126 0.000 1.462 206 I CB -1.563 36.488 38.000 0.085 0.000 1.102 206 I HN -0.100 nan 8.210 nan 0.000 0.433 207 T N 1.393 116.000 114.554 0.089 0.000 2.821 207 T HA -0.172 4.175 4.350 -0.005 0.000 0.267 207 T C 1.717 176.485 174.700 0.114 0.000 1.046 207 T CA 1.213 63.354 62.100 0.070 0.000 1.139 207 T CB -0.387 68.510 68.868 0.048 0.000 0.871 207 T HN 0.276 nan 8.240 nan 0.000 0.454 208 F N 2.544 122.498 119.950 0.007 0.000 2.113 208 F HA 0.135 4.659 4.527 -0.005 0.000 0.297 208 F C 2.402 178.230 175.800 0.047 0.000 1.103 208 F CA 0.795 58.804 58.000 0.015 0.000 1.248 208 F CB -0.895 38.099 39.000 -0.010 0.000 0.999 208 F HN 0.125 nan 8.300 nan 0.000 0.475 209 A N -0.032 122.628 122.820 -0.266 0.000 2.032 209 A HA -0.247 4.069 4.320 -0.005 0.000 0.221 209 A C 2.014 179.471 177.584 -0.212 0.000 1.165 209 A CA 1.839 53.678 52.037 -0.331 0.000 0.645 209 A CB -0.900 18.022 19.000 -0.131 0.000 0.807 209 A HN 0.669 nan 8.150 nan 0.000 0.453 210 Q N -1.574 118.162 119.800 -0.107 0.000 2.247 210 Q HA 0.125 4.462 4.340 -0.005 0.000 0.205 210 Q C -0.348 175.624 176.000 -0.047 0.000 0.896 210 Q CA 0.086 55.853 55.803 -0.061 0.000 0.950 210 Q CB 0.107 28.833 28.738 -0.021 0.000 1.054 210 Q HN 0.614 nan 8.270 nan 0.000 0.482 211 N N -1.020 117.636 118.700 -0.073 0.000 2.968 211 N HA 0.109 4.846 4.740 -0.005 0.000 0.192 211 N C -2.580 172.930 175.510 0.001 0.000 1.357 211 N CA -0.642 52.400 53.050 -0.014 0.000 1.069 211 N CB 0.633 39.144 38.487 0.042 0.000 1.596 211 N HN -0.176 nan 8.380 nan 0.000 0.588 212 P HA -0.168 nan 4.420 nan 0.000 0.218 212 P C 1.128 178.504 177.300 0.128 0.000 1.146 212 P CA 1.373 64.420 63.100 -0.088 0.000 0.813 212 P CB 0.205 31.822 31.700 -0.138 0.000 0.778 213 S N -1.714 114.034 115.700 0.080 0.000 2.436 213 S HA 0.062 4.529 4.470 -0.005 0.000 0.228 213 S C 1.448 176.111 174.600 0.105 0.000 1.014 213 S CA 0.434 58.683 58.200 0.083 0.000 0.950 213 S CB -1.389 61.839 63.200 0.046 0.000 0.784 213 S HN 0.173 nan 8.310 nan 0.000 0.504 214 G N 2.209 111.088 108.800 0.131 0.000 2.611 214 G HA2 0.457 4.414 3.960 -0.005 0.000 0.273 214 G HA3 0.457 4.414 3.960 -0.005 0.000 0.273 214 G C -2.744 172.216 174.900 0.101 0.000 1.305 214 G CA -1.410 43.758 45.100 0.113 0.000 1.010 214 G HN 0.252 nan 8.290 nan 0.000 0.509 215 P HA 0.101 nan 4.420 nan 0.000 0.265 215 P C 0.055 177.188 177.300 -0.279 0.000 1.193 215 P CA -0.107 62.952 63.100 -0.068 0.000 0.765 215 P CB 0.523 32.196 31.700 -0.045 0.000 0.823 216 R N 4.878 125.088 120.500 -0.484 0.000 2.490 216 R HA 0.300 4.637 4.340 -0.005 0.000 0.278 216 R C -2.533 173.141 176.300 -1.044 0.000 1.069 216 R CA -1.843 53.632 56.100 -1.042 0.000 1.080 216 R CB 0.015 29.808 30.300 -0.846 0.000 1.030 216 R HN 0.285 nan 8.270 nan 0.000 0.491 217 P HA 0.189 nan 4.420 nan 0.000 0.271 217 P C -1.076 175.720 177.300 -0.840 0.000 1.216 217 P CA 0.307 62.874 63.100 -0.887 0.000 0.776 217 P CB 0.347 31.343 31.700 -1.174 0.000 0.881 218 F N 0.119 119.902 119.950 -0.278 0.000 2.675 218 F HA 0.479 5.003 4.527 -0.005 0.000 0.324 218 F C -0.219 175.495 175.800 -0.144 0.000 1.106 218 F CA -1.377 56.522 58.000 -0.168 0.000 0.970 218 F CB 1.556 40.486 39.000 -0.116 0.000 1.385 218 F HN -0.046 nan 8.300 nan 0.000 0.489 219 V N 3.666 123.669 119.914 0.149 0.000 2.370 219 V HA 0.531 4.648 4.120 -0.005 0.000 0.279 219 V C -0.848 175.288 176.094 0.071 0.000 1.029 219 V CA -0.455 61.858 62.300 0.022 0.000 0.870 219 V CB 0.724 32.478 31.823 -0.115 0.000 0.984 219 V HN 0.500 nan 8.190 nan 0.000 0.451 220 R N 6.711 127.245 120.500 0.058 0.000 2.393 220 R HA 0.550 4.887 4.340 -0.005 0.000 0.310 220 R C -0.890 175.474 176.300 0.107 0.000 0.968 220 R CA -0.693 55.453 56.100 0.077 0.000 0.867 220 R CB 1.791 32.120 30.300 0.048 0.000 1.124 220 R HN 0.630 nan 8.270 nan 0.000 0.450 221 L N 2.230 123.535 121.223 0.136 0.000 2.346 221 L HA 0.441 4.778 4.340 -0.005 0.000 0.276 221 L C -0.532 176.398 176.870 0.100 0.000 1.006 221 L CA -0.327 54.604 54.840 0.151 0.000 0.817 221 L CB 2.037 44.232 42.059 0.227 0.000 1.272 221 L HN 0.514 nan 8.230 nan 0.000 0.421 222 E N 4.370 124.633 120.200 0.105 0.000 2.360 222 E HA 0.213 4.560 4.350 -0.005 0.000 0.253 222 E C 1.323 178.000 176.600 0.129 0.000 1.189 222 E CA 0.019 56.477 56.400 0.097 0.000 1.252 222 E CB 0.765 30.513 29.700 0.080 0.000 1.408 222 E HN 0.931 nan 8.360 nan 0.000 0.464 223 G N 3.014 111.891 108.800 0.128 0.000 2.679 223 G HA2 -0.294 3.662 3.960 -0.005 0.000 0.222 223 G HA3 -0.294 3.662 3.960 -0.005 0.000 0.222 223 G C -0.858 174.180 174.900 0.230 0.000 1.164 223 G CA 0.770 45.976 45.100 0.177 0.000 0.769 223 G HN 0.369 nan 8.290 nan 0.000 0.610 224 P HA -0.115 nan 4.420 nan 0.000 0.213 224 P C 2.360 179.792 177.300 0.220 0.000 1.170 224 P CA 2.369 65.561 63.100 0.154 0.000 0.902 224 P CB -0.344 31.407 31.700 0.084 0.000 0.789 225 A N -0.749 122.181 122.820 0.182 0.000 1.892 225 A HA -0.220 4.097 4.320 -0.005 0.000 0.218 225 A C 2.377 180.132 177.584 0.284 0.000 1.188 225 A CA 2.350 54.505 52.037 0.196 0.000 0.631 225 A CB -1.849 17.228 19.000 0.127 0.000 0.822 225 A HN 0.053 nan 8.150 nan 0.000 0.447 226 V N -1.528 118.560 119.914 0.291 0.000 2.343 226 V HA -0.244 3.873 4.120 -0.005 0.000 0.247 226 V C 2.254 178.599 176.094 0.419 0.000 1.051 226 V CA 2.076 64.608 62.300 0.387 0.000 1.036 226 V CB -0.922 31.104 31.823 0.339 0.000 0.654 226 V HN 0.627 nan 8.190 nan 0.000 0.451 227 F N 0.631 120.700 119.950 0.198 0.000 2.069 227 F HA -0.206 4.318 4.527 -0.005 0.000 0.298 227 F C 2.768 178.604 175.800 0.059 0.000 1.113 227 F CA 1.953 60.014 58.000 0.101 0.000 1.214 227 F CB -0.138 38.910 39.000 0.080 0.000 0.978 227 F HN -0.103 nan 8.300 nan 0.000 0.474 228 R N -0.580 120.237 120.500 0.529 0.000 2.120 228 R HA -0.231 4.105 4.340 -0.005 0.000 0.234 228 R C 2.055 178.623 176.300 0.446 0.000 1.123 228 R CA 1.820 58.242 56.100 0.536 0.000 0.975 228 R CB -0.794 29.764 30.300 0.429 0.000 0.866 228 R HN 0.552 nan 8.270 nan 0.000 0.446 229 W N 0.639 122.041 121.300 0.170 0.000 2.418 229 W HA -0.047 4.610 4.660 -0.005 0.000 0.319 229 W C 2.098 178.586 176.519 -0.053 0.000 1.183 229 W CA 1.783 59.182 57.345 0.090 0.000 1.327 229 W CB -0.759 28.758 29.460 0.095 0.000 1.163 229 W HN 0.083 nan 8.180 nan 0.000 0.479 230 A N 1.235 123.853 122.820 -0.337 0.000 1.849 230 A HA -0.161 4.156 4.320 -0.005 0.000 0.217 230 A C 2.165 179.267 177.584 -0.804 0.000 1.202 230 A CA 3.209 54.697 52.037 -0.915 0.000 0.629 230 A CB -1.756 16.701 19.000 -0.904 0.000 0.834 230 A HN 0.583 nan 8.150 nan 0.000 0.447 231 A N -1.859 120.545 122.820 -0.694 0.000 1.986 231 A HA -0.029 4.288 4.320 -0.005 0.000 0.220 231 A C 1.520 178.618 177.584 -0.810 0.000 1.171 231 A CA 1.808 53.348 52.037 -0.828 0.000 0.640 231 A CB -0.616 17.766 19.000 -1.030 0.000 0.811 231 A HN 0.578 nan 8.150 nan 0.000 0.451 232 F N -1.758 118.077 119.950 -0.192 0.000 2.688 232 F HA 0.305 4.829 4.527 -0.006 0.000 0.310 232 F C 1.653 177.320 175.800 -0.221 0.000 1.098 232 F CA -0.117 57.794 58.000 -0.148 0.000 1.228 232 F CB 0.610 39.578 39.000 -0.054 0.000 1.042 232 F HN 0.054 nan 8.300 nan 0.000 0.557 233 K N -0.889 119.340 120.400 -0.286 0.000 2.436 233 K HA 0.215 4.532 4.320 -0.005 0.000 0.198 233 K C 1.493 177.792 176.600 -0.501 0.000 1.174 233 K CA 0.170 56.223 56.287 -0.389 0.000 0.951 233 K CB 0.256 32.484 32.500 -0.455 0.000 1.040 233 K HN 0.086 nan 8.250 nan 0.000 0.536 234 M N 1.079 120.315 119.600 -0.606 0.000 2.632 234 M HA 0.002 4.479 4.480 -0.005 0.000 0.256 234 M C 1.816 177.936 176.300 -0.300 0.000 1.080 234 M CA 0.821 55.818 55.300 -0.504 0.000 1.084 234 M CB -1.114 31.157 32.600 -0.547 0.000 1.439 234 M HN 0.222 nan 8.290 nan 0.000 0.509 235 G N 0.364 109.008 108.800 -0.260 0.000 2.394 235 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.214 235 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.214 235 G C 1.169 175.975 174.900 -0.156 0.000 1.176 235 G CA 0.441 45.428 45.100 -0.188 0.000 0.786 235 G HN 0.324 nan 8.290 nan 0.000 0.533 236 D N 0.252 120.561 120.400 -0.153 0.000 2.178 236 D HA -0.060 4.577 4.640 -0.005 0.000 0.202 236 D C 2.758 178.991 176.300 -0.112 0.000 0.974 236 D CA 0.396 54.328 54.000 -0.113 0.000 0.841 236 D CB -0.252 40.490 40.800 -0.096 0.000 0.953 236 D HN 0.183 nan 8.370 nan 0.000 0.478 237 V N 0.904 120.710 119.914 -0.179 0.000 2.295 237 V HA -0.177 3.940 4.120 -0.005 0.000 0.246 237 V C 2.562 178.622 176.094 -0.056 0.000 1.049 237 V CA 2.093 64.309 62.300 -0.140 0.000 1.024 237 V CB -1.066 30.586 31.823 -0.284 0.000 0.648 237 V HN 0.252 nan 8.190 nan 0.000 0.447 238 G N -0.223 108.530 108.800 -0.078 0.000 2.440 238 G HA2 -0.246 3.710 3.960 -0.005 0.000 0.218 238 G HA3 -0.246 3.710 3.960 -0.005 0.000 0.218 238 G C 1.732 176.605 174.900 -0.045 0.000 1.154 238 G CA 0.729 45.803 45.100 -0.043 0.000 0.767 238 G HN 0.452 nan 8.290 nan 0.000 0.552 239 R N -0.028 120.433 120.500 -0.065 0.000 2.120 239 R HA 0.034 4.371 4.340 -0.005 0.000 0.234 239 R C 2.791 179.077 176.300 -0.022 0.000 1.123 239 R CA 0.837 56.907 56.100 -0.049 0.000 0.975 239 R CB -0.239 30.027 30.300 -0.056 0.000 0.866 239 R HN 0.305 nan 8.270 nan 0.000 0.446 240 R N 0.478 120.971 120.500 -0.012 0.000 2.073 240 R HA -0.067 4.270 4.340 -0.005 0.000 0.234 240 R C 2.383 178.697 176.300 0.022 0.000 1.134 240 R CA 1.433 57.540 56.100 0.013 0.000 0.952 240 R CB -0.450 29.869 30.300 0.032 0.000 0.850 240 R HN 0.189 nan 8.270 nan 0.000 0.433 241 A N 1.310 124.146 122.820 0.027 0.000 1.908 241 A HA -0.169 4.148 4.320 -0.005 0.000 0.218 241 A C 2.222 179.821 177.584 0.025 0.000 1.181 241 A CA 1.515 53.574 52.037 0.036 0.000 0.627 241 A CB -0.433 18.597 19.000 0.050 0.000 0.818 241 A HN 0.202 nan 8.150 nan 0.000 0.445 242 M N -1.045 118.562 119.600 0.012 0.000 2.200 242 M HA -0.105 4.372 4.480 -0.005 0.000 0.265 242 M C 1.922 178.225 176.300 0.004 0.000 1.066 242 M CA 1.532 56.835 55.300 0.005 0.000 1.127 242 M CB -0.469 32.124 32.600 -0.012 0.000 1.379 242 M HN 0.456 nan 8.290 nan 0.000 0.420 243 D N 0.785 121.187 120.400 0.003 0.000 2.097 243 D HA -0.121 4.516 4.640 -0.005 0.000 0.195 243 D C 1.897 178.203 176.300 0.011 0.000 0.989 243 D CA 1.708 55.711 54.000 0.004 0.000 0.827 243 D CB 0.226 41.028 40.800 0.004 0.000 0.966 243 D HN 0.306 nan 8.370 nan 0.000 0.456 244 A N 0.621 123.452 122.820 0.018 0.000 2.015 244 A HA 0.071 4.388 4.320 -0.005 0.000 0.219 244 A C 2.123 179.720 177.584 0.021 0.000 1.163 244 A CA 1.637 53.687 52.037 0.022 0.000 0.646 244 A CB -0.355 18.662 19.000 0.028 0.000 0.806 244 A HN 0.289 nan 8.150 nan 0.000 0.448 245 A N -1.309 121.523 122.820 0.020 0.000 2.278 245 A HA 0.426 4.743 4.320 -0.005 0.000 0.212 245 A C 1.624 179.217 177.584 0.015 0.000 1.213 245 A CA 0.952 53.001 52.037 0.020 0.000 0.840 245 A CB -1.108 17.906 19.000 0.023 0.000 0.866 245 A HN 1.802 nan 8.150 nan 0.000 0.489 246 G N -0.424 108.383 108.800 0.011 0.000 2.305 246 G HA2 -0.098 3.859 3.960 -0.005 0.000 0.287 246 G HA3 -0.098 3.859 3.960 -0.005 0.000 0.287 246 G C 0.195 175.096 174.900 0.002 0.000 1.036 246 G CA 0.646 45.750 45.100 0.007 0.000 0.887 246 G HN 1.783 nan 8.290 nan 0.000 0.505 247 V N -3.508 116.406 119.914 0.000 0.000 2.604 247 V HA 0.860 4.977 4.120 -0.005 0.000 0.305 247 V C 0.329 176.417 176.094 -0.010 0.000 1.043 247 V CA -1.874 60.423 62.300 -0.005 0.000 0.888 247 V CB 1.599 33.420 31.823 -0.003 0.000 0.995 247 V HN 0.371 nan 8.190 nan 0.000 0.429 248 R N 3.587 124.078 120.500 -0.014 0.000 2.459 248 R HA 0.414 4.751 4.340 -0.005 0.000 0.281 248 R C -1.847 174.437 176.300 -0.026 0.000 1.050 248 R CA -1.525 54.563 56.100 -0.020 0.000 1.055 248 R CB 0.997 31.286 30.300 -0.019 0.000 1.045 248 R HN 0.484 nan 8.270 nan 0.000 0.495 249 P HA -0.261 nan 4.420 nan 0.000 0.214 249 P C 0.455 177.729 177.300 -0.043 0.000 1.169 249 P CA 1.755 64.826 63.100 -0.049 0.000 0.908 249 P CB 0.015 31.678 31.700 -0.062 0.000 0.791 250 D N -1.041 119.337 120.400 -0.036 0.000 2.357 250 D HA -0.221 4.416 4.640 -0.005 0.000 0.216 250 D C 1.734 178.020 176.300 -0.023 0.000 0.973 250 D CA 1.051 55.033 54.000 -0.030 0.000 0.912 250 D CB -0.759 40.026 40.800 -0.025 0.000 0.900 250 D HN 0.275 nan 8.370 nan 0.000 0.501 251 Q N -0.248 119.538 119.800 -0.022 0.000 2.245 251 Q HA 0.069 4.406 4.340 -0.005 0.000 0.201 251 Q C 1.111 177.102 176.000 -0.014 0.000 0.955 251 Q CA 0.022 55.813 55.803 -0.019 0.000 0.870 251 Q CB 0.153 28.879 28.738 -0.019 0.000 0.945 251 Q HN 0.581 nan 8.270 nan 0.000 0.461 252 I N 0.993 121.557 120.570 -0.011 0.000 2.710 252 I HA -0.105 4.062 4.170 -0.005 0.000 0.286 252 I C -0.270 175.854 176.117 0.011 0.000 1.181 252 I CA 0.297 61.599 61.300 0.003 0.000 1.430 252 I CB 0.767 38.774 38.000 0.012 0.000 1.367 252 I HN 0.100 nan 8.210 nan 0.000 0.577 253 D N 6.017 126.431 120.400 0.023 0.000 2.525 253 D HA 0.146 4.782 4.640 -0.005 0.000 0.248 253 D C 0.011 176.338 176.300 0.045 0.000 1.000 253 D CA 0.783 54.797 54.000 0.024 0.000 0.923 253 D CB 0.680 41.488 40.800 0.013 0.000 1.101 253 D HN 0.366 nan 8.370 nan 0.000 0.493 254 V N 1.880 121.833 119.914 0.065 0.000 2.531 254 V HA 0.307 4.424 4.120 -0.005 0.000 0.301 254 V C -1.185 175.008 176.094 0.166 0.000 1.034 254 V CA -0.952 61.401 62.300 0.089 0.000 0.865 254 V CB 2.334 34.189 31.823 0.052 0.000 0.995 254 V HN -0.038 nan 8.190 nan 0.000 0.424 255 F N 6.144 126.091 119.950 -0.005 0.000 2.375 255 F HA 0.694 5.218 4.527 -0.006 0.000 0.361 255 F C -0.329 175.468 175.800 -0.004 0.000 1.117 255 F CA -1.241 56.756 58.000 -0.006 0.000 1.037 255 F CB 1.524 40.516 39.000 -0.014 0.000 1.192 255 F HN 0.235 nan 8.300 nan 0.000 0.452 256 V N 8.938 128.672 119.914 -0.300 0.000 2.235 256 V HA 0.338 4.455 4.120 -0.005 0.000 0.266 256 V C -2.218 173.603 176.094 -0.455 0.000 1.055 256 V CA -1.348 60.725 62.300 -0.379 0.000 0.844 256 V CB 0.354 32.082 31.823 -0.158 0.000 1.097 256 V HN 0.590 nan 8.190 nan 0.000 0.453 257 P HA 0.230 nan 4.420 nan 0.000 0.280 257 P C -0.446 176.746 177.300 -0.179 0.000 1.272 257 P CA -0.503 62.373 63.100 -0.374 0.000 0.819 257 P CB 0.900 32.319 31.700 -0.469 0.000 1.122 258 H N 1.500 120.475 119.070 -0.159 0.000 3.034 258 H HA -0.024 4.529 4.556 -0.005 0.000 0.324 258 H C 0.559 175.739 175.328 -0.247 0.000 1.015 258 H CA 0.599 56.458 56.048 -0.315 0.000 1.429 258 H CB 0.193 29.544 29.762 -0.686 0.000 1.429 258 H HN 0.110 nan 8.280 nan 0.000 0.585 259 Q N 4.762 124.163 119.800 -0.666 0.000 2.634 259 Q HA 0.050 4.387 4.340 -0.005 0.000 0.222 259 Q C 1.108 176.664 176.000 -0.739 0.000 1.004 259 Q CA 0.638 56.106 55.803 -0.557 0.000 0.965 259 Q CB -0.687 27.849 28.738 -0.337 0.000 1.586 259 Q HN 0.760 nan 8.270 nan 0.000 0.409 260 A N 0.977 123.278 122.820 -0.865 0.000 1.843 260 A HA -0.034 4.282 4.320 -0.005 0.000 0.213 260 A C 0.932 178.421 177.584 -0.158 0.000 1.202 260 A CA 1.011 52.787 52.037 -0.435 0.000 0.607 260 A CB 0.229 19.233 19.000 0.006 0.000 0.847 260 A HN 0.478 nan 8.150 nan 0.000 0.445 261 N N -2.100 116.534 118.700 -0.110 0.000 2.455 261 N HA 0.227 4.964 4.740 -0.005 0.000 0.285 261 N C 0.477 175.933 175.510 -0.089 0.000 1.080 261 N CA 0.394 53.401 53.050 -0.071 0.000 0.932 261 N CB 1.551 40.005 38.487 -0.054 0.000 1.610 261 N HN 0.070 nan 8.380 nan 0.000 0.493 262 S N 3.136 118.799 115.700 -0.061 0.000 2.370 262 S HA -0.146 4.321 4.470 -0.005 0.000 0.226 262 S C 1.722 176.291 174.600 -0.052 0.000 1.033 262 S CA 0.582 58.746 58.200 -0.059 0.000 1.011 262 S CB -0.195 62.976 63.200 -0.049 0.000 0.852 262 S HN 0.579 nan 8.310 nan 0.000 0.457 263 R N 0.974 121.459 120.500 -0.025 0.000 2.091 263 R HA 0.021 4.357 4.340 -0.005 0.000 0.238 263 R C 2.289 178.544 176.300 -0.074 0.000 1.136 263 R CA 1.627 57.740 56.100 0.022 0.000 0.959 263 R CB -0.781 29.629 30.300 0.182 0.000 0.856 263 R HN 0.543 nan 8.270 nan 0.000 0.437 264 I N 0.702 121.101 120.570 -0.285 0.000 2.113 264 I HA -0.323 3.844 4.170 -0.005 0.000 0.238 264 I C 1.868 177.824 176.117 -0.268 0.000 1.070 264 I CA 1.647 62.618 61.300 -0.548 0.000 1.332 264 I CB -0.530 37.046 38.000 -0.707 0.000 1.044 264 I HN 0.278 nan 8.210 nan 0.000 0.402 265 N N 0.218 118.837 118.700 -0.136 0.000 2.149 265 N HA -0.245 4.492 4.740 -0.005 0.000 0.188 265 N C 1.788 177.322 175.510 0.039 0.000 1.019 265 N CA 1.054 54.098 53.050 -0.009 0.000 0.857 265 N CB -0.116 38.353 38.487 -0.030 0.000 0.997 265 N HN 0.354 nan 8.380 nan 0.000 0.426 266 E N 0.965 121.158 120.200 -0.012 0.000 2.085 266 E HA -0.139 4.208 4.350 -0.005 0.000 0.194 266 E C 1.880 178.475 176.600 -0.008 0.000 0.994 266 E CA 0.859 57.262 56.400 0.005 0.000 0.801 266 E CB 0.036 29.734 29.700 -0.004 0.000 0.743 266 E HN 0.316 nan 8.360 nan 0.000 0.453 267 L N 0.221 121.415 121.223 -0.049 0.000 2.141 267 L HA -0.166 4.171 4.340 -0.005 0.000 0.209 267 L C 2.295 179.110 176.870 -0.091 0.000 1.094 267 L CA 0.604 55.403 54.840 -0.068 0.000 0.763 267 L CB -0.219 41.765 42.059 -0.124 0.000 0.908 267 L HN 0.236 nan 8.230 nan 0.000 0.437 268 L N -1.180 119.987 121.223 -0.092 0.000 2.056 268 L HA -0.164 4.172 4.340 -0.005 0.000 0.207 268 L C 2.545 179.311 176.870 -0.173 0.000 1.078 268 L CA 0.731 55.505 54.840 -0.110 0.000 0.749 268 L CB -0.519 41.542 42.059 0.004 0.000 0.901 268 L HN 0.054 nan 8.230 nan 0.000 0.433 269 V N 0.144 120.015 119.914 -0.071 0.000 2.324 269 V HA -0.344 3.772 4.120 -0.005 0.000 0.250 269 V C 2.479 178.489 176.094 -0.140 0.000 1.060 269 V CA 1.947 64.165 62.300 -0.135 0.000 1.042 269 V CB -0.606 31.250 31.823 0.055 0.000 0.650 269 V HN 0.399 nan 8.190 nan 0.000 0.450 270 K N 0.115 120.465 120.400 -0.084 0.000 2.025 270 K HA -0.122 4.195 4.320 -0.005 0.000 0.207 270 K C 2.261 178.807 176.600 -0.090 0.000 1.049 270 K CA 1.359 57.605 56.287 -0.068 0.000 0.933 270 K CB -0.354 32.125 32.500 -0.035 0.000 0.714 270 K HN 0.429 nan 8.250 nan 0.000 0.438 271 N N 0.730 119.368 118.700 -0.104 0.000 2.166 271 N HA -0.157 4.580 4.740 -0.005 0.000 0.186 271 N C 1.587 177.017 175.510 -0.133 0.000 1.019 271 N CA 0.896 53.886 53.050 -0.098 0.000 0.856 271 N CB 0.083 38.517 38.487 -0.089 0.000 0.993 271 N HN 0.010 nan 8.380 nan 0.000 0.426 272 L N 1.081 122.180 121.223 -0.207 0.000 2.043 272 L HA -0.099 4.238 4.340 -0.005 0.000 0.212 272 L C 0.664 177.432 176.870 -0.169 0.000 1.075 272 L CA 1.481 56.176 54.840 -0.241 0.000 0.752 272 L CB -1.247 40.558 42.059 -0.422 0.000 0.891 272 L HN 0.357 nan 8.230 nan 0.000 0.432 273 Q N -1.068 118.645 119.800 -0.146 0.000 2.451 273 Q HA -0.175 4.162 4.340 -0.005 0.000 0.284 273 Q C -0.265 175.677 176.000 -0.096 0.000 1.326 273 Q CA -0.010 55.733 55.803 -0.099 0.000 0.762 273 Q CB -1.845 26.849 28.738 -0.074 0.000 1.160 273 Q HN 0.352 nan 8.270 nan 0.000 0.419 274 L N -0.279 120.874 121.223 -0.117 0.000 2.540 274 L HA 0.372 4.709 4.340 -0.005 0.000 0.215 274 L C 1.171 178.008 176.870 -0.054 0.000 1.204 274 L CA -0.603 54.182 54.840 -0.091 0.000 0.841 274 L CB 0.175 42.170 42.059 -0.107 0.000 1.420 274 L HN 0.163 nan 8.230 nan 0.000 0.519 275 R N 0.321 120.800 120.500 -0.035 0.000 2.490 275 R HA 0.122 4.459 4.340 -0.005 0.000 0.280 275 R C -1.648 174.643 176.300 -0.015 0.000 1.077 275 R CA -1.465 54.622 56.100 -0.022 0.000 1.065 275 R CB 0.236 30.527 30.300 -0.014 0.000 1.003 275 R HN 0.316 nan 8.270 nan 0.000 0.470 276 P HA -0.193 nan 4.420 nan 0.000 0.220 276 P C 0.320 177.620 177.300 0.000 0.000 1.144 276 P CA 1.334 64.430 63.100 -0.007 0.000 0.800 276 P CB 0.139 31.835 31.700 -0.007 0.000 0.772 277 D N -1.732 118.669 120.400 0.001 0.000 2.369 277 D HA 0.091 4.728 4.640 -0.005 0.000 0.211 277 D C 0.406 176.714 176.300 0.013 0.000 1.077 277 D CA -0.236 53.768 54.000 0.007 0.000 0.842 277 D CB -0.399 40.403 40.800 0.004 0.000 0.947 277 D HN -0.034 nan 8.370 nan 0.000 0.509 278 A N 1.546 124.375 122.820 0.015 0.000 2.545 278 A HA 0.351 4.668 4.320 -0.005 0.000 0.253 278 A C 0.851 178.464 177.584 0.048 0.000 1.074 278 A CA -0.347 51.708 52.037 0.029 0.000 0.760 278 A CB 0.155 19.170 19.000 0.024 0.000 1.005 278 A HN 0.323 nan 8.150 nan 0.000 0.506 279 V N 2.228 122.173 119.914 0.051 0.000 2.775 279 V HA 0.684 4.801 4.120 -0.005 0.000 0.299 279 V C 0.044 176.185 176.094 0.077 0.000 1.062 279 V CA -0.428 61.902 62.300 0.050 0.000 1.063 279 V CB 0.969 32.812 31.823 0.033 0.000 0.994 279 V HN 0.702 nan 8.190 nan 0.000 0.483 280 V N 2.955 122.904 119.914 0.059 0.000 2.876 280 V HA 0.790 4.907 4.120 -0.005 0.000 0.312 280 V C 0.475 176.558 176.094 -0.018 0.000 1.085 280 V CA -0.392 61.936 62.300 0.047 0.000 0.945 280 V CB 1.586 33.466 31.823 0.094 0.000 1.017 280 V HN 1.402 nan 8.190 nan 0.000 0.428 281 A N 1.962 124.728 122.820 -0.090 0.000 2.409 281 A HA 0.438 4.754 4.320 -0.005 0.000 0.267 281 A C 0.579 178.112 177.584 -0.086 0.000 1.127 281 A CA 0.028 52.007 52.037 -0.096 0.000 0.795 281 A CB -0.189 18.719 19.000 -0.153 0.000 1.061 281 A HN 0.792 nan 8.150 nan 0.000 0.502 282 N N 1.364 120.039 118.700 -0.042 0.000 2.282 282 N HA -0.002 4.734 4.740 -0.005 0.000 0.240 282 N C 0.777 176.267 175.510 -0.032 0.000 1.182 282 N CA 0.271 53.307 53.050 -0.023 0.000 0.874 282 N CB 0.342 38.844 38.487 0.026 0.000 1.126 282 N HN 0.827 nan 8.380 nan 0.000 0.516 283 D N 0.756 121.102 120.400 -0.090 0.000 2.149 283 D HA -0.181 4.456 4.640 -0.005 0.000 0.194 283 D C 1.907 177.991 176.300 -0.361 0.000 1.001 283 D CA 0.959 54.829 54.000 -0.216 0.000 0.849 283 D CB -0.082 40.607 40.800 -0.186 0.000 0.939 283 D HN 0.372 nan 8.370 nan 0.000 0.449 284 I N 0.366 120.803 120.570 -0.221 0.000 2.367 284 I HA -0.303 3.863 4.170 -0.005 0.000 0.256 284 I C 2.116 178.158 176.117 -0.126 0.000 1.132 284 I CA 1.531 62.722 61.300 -0.181 0.000 1.397 284 I CB -0.240 37.672 38.000 -0.147 0.000 1.074 284 I HN 0.228 nan 8.210 nan 0.000 0.435 285 E N 0.223 120.385 120.200 -0.064 0.000 2.160 285 E HA -0.278 4.068 4.350 -0.005 0.000 0.195 285 E C 1.197 177.854 176.600 0.094 0.000 0.991 285 E CA 1.640 58.088 56.400 0.080 0.000 0.810 285 E CB -0.046 29.771 29.700 0.194 0.000 0.742 285 E HN 0.783 nan 8.360 nan 0.000 0.466 286 H N -3.145 115.928 119.070 0.005 0.000 2.916 286 H HA 0.320 4.873 4.556 -0.005 0.000 0.262 286 H C 0.674 176.002 175.328 0.000 0.000 1.178 286 H CA 0.094 56.138 56.048 -0.006 0.000 1.090 286 H CB 0.680 30.430 29.762 -0.021 0.000 1.657 286 H HN -0.051 nan 8.280 nan 0.000 0.601 287 T N -0.578 113.826 114.554 -0.251 0.000 3.028 287 T HA 0.403 4.750 4.350 -0.005 0.000 0.250 287 T C 1.061 175.732 174.700 -0.047 0.000 0.979 287 T CA 0.716 62.723 62.100 -0.155 0.000 1.004 287 T CB 0.997 69.717 68.868 -0.248 0.000 1.120 287 T HN 0.722 nan 8.240 nan 0.000 0.482 288 G N 2.288 111.049 108.800 -0.064 0.000 2.681 288 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.220 288 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.220 288 G C -0.612 174.268 174.900 -0.033 0.000 1.353 288 G CA -0.446 44.647 45.100 -0.013 0.000 0.872 288 G HN 0.451 nan 8.290 nan 0.000 0.557 289 N N 1.205 119.907 118.700 0.004 0.000 2.415 289 N HA 0.434 5.170 4.740 -0.005 0.000 0.246 289 N C 1.191 176.826 175.510 0.208 0.000 1.078 289 N CA 0.652 53.738 53.050 0.060 0.000 0.942 289 N CB 0.619 39.132 38.487 0.043 0.000 1.140 289 N HN 1.035 nan 8.380 nan 0.000 0.501 290 T N 0.309 114.950 114.554 0.145 0.000 3.269 290 T HA 0.171 4.518 4.350 -0.005 0.000 0.269 290 T C 0.963 175.741 174.700 0.129 0.000 0.993 290 T CA 0.015 62.191 62.100 0.127 0.000 0.909 290 T CB -0.199 68.701 68.868 0.054 0.000 1.115 290 T HN 0.394 nan 8.240 nan 0.000 0.543 291 S N 1.832 117.660 115.700 0.214 0.000 4.137 291 S HA -0.411 4.056 4.470 -0.005 0.000 0.541 291 S C 2.007 176.642 174.600 0.059 0.000 1.855 291 S CA 2.194 60.467 58.200 0.123 0.000 4.197 291 S CB -1.671 61.554 63.200 0.043 0.000 0.627 291 S HN 1.583 nan 8.310 nan 0.000 0.490 292 A N 0.986 123.831 122.820 0.041 0.000 2.070 292 A HA 0.339 4.656 4.320 -0.005 0.000 0.220 292 A C 2.425 180.048 177.584 0.065 0.000 1.159 292 A CA 2.371 54.452 52.037 0.074 0.000 0.656 292 A CB -1.135 17.915 19.000 0.084 0.000 0.800 292 A HN 1.613 nan 8.150 nan 0.000 0.453 293 A N -1.138 121.698 122.820 0.027 0.000 2.178 293 A HA 0.169 4.486 4.320 -0.005 0.000 0.211 293 A C 2.180 179.704 177.584 -0.100 0.000 1.157 293 A CA 1.312 53.333 52.037 -0.028 0.000 0.780 293 A CB -0.636 18.367 19.000 0.006 0.000 0.828 293 A HN 0.500 nan 8.150 nan 0.000 0.476 294 S N 0.514 116.187 115.700 -0.044 0.000 2.392 294 S HA -0.237 4.230 4.470 -0.005 0.000 0.225 294 S C 1.889 176.385 174.600 -0.173 0.000 1.041 294 S CA 1.974 60.136 58.200 -0.063 0.000 1.100 294 S CB -0.510 62.744 63.200 0.091 0.000 1.029 294 S HN 0.521 nan 8.310 nan 0.000 0.424 295 I N 2.322 122.755 120.570 -0.227 0.000 2.163 295 I HA -0.141 4.025 4.170 -0.005 0.000 0.243 295 I C -0.812 175.045 176.117 -0.435 0.000 1.085 295 I CA 1.442 62.552 61.300 -0.317 0.000 1.347 295 I CB -1.312 36.511 38.000 -0.294 0.000 1.044 295 I HN 0.355 nan 8.210 nan 0.000 0.408 296 P HA -0.182 nan 4.420 nan 0.000 0.215 296 P C 1.950 179.105 177.300 -0.241 0.000 1.157 296 P CA 1.545 64.314 63.100 -0.551 0.000 0.874 296 P CB 0.001 31.344 31.700 -0.595 0.000 0.790 297 L N -1.196 119.911 121.223 -0.193 0.000 2.046 297 L HA -0.197 4.140 4.340 -0.005 0.000 0.208 297 L C 2.510 179.314 176.870 -0.110 0.000 1.077 297 L CA 1.657 56.429 54.840 -0.114 0.000 0.747 297 L CB -1.202 40.797 42.059 -0.099 0.000 0.896 297 L HN -0.043 nan 8.230 nan 0.000 0.432 298 A N -0.115 122.618 122.820 -0.144 0.000 1.883 298 A HA -0.259 4.058 4.320 -0.005 0.000 0.217 298 A C 2.302 179.829 177.584 -0.094 0.000 1.186 298 A CA 1.946 53.906 52.037 -0.128 0.000 0.624 298 A CB -0.530 18.373 19.000 -0.161 0.000 0.822 298 A HN 0.339 nan 8.150 nan 0.000 0.444 299 M N -0.480 119.056 119.600 -0.107 0.000 2.080 299 M HA -0.199 4.278 4.480 -0.005 0.000 0.260 299 M C 2.537 178.816 176.300 -0.035 0.000 1.068 299 M CA 1.588 56.850 55.300 -0.064 0.000 1.109 299 M CB -0.510 32.053 32.600 -0.061 0.000 1.342 299 M HN 0.488 nan 8.290 nan 0.000 0.405 300 A N 0.610 123.407 122.820 -0.039 0.000 1.908 300 A HA -0.249 4.067 4.320 -0.005 0.000 0.218 300 A C 1.916 179.500 177.584 -0.001 0.000 1.181 300 A CA 2.249 54.278 52.037 -0.012 0.000 0.627 300 A CB -0.822 18.172 19.000 -0.010 0.000 0.818 300 A HN 0.634 nan 8.150 nan 0.000 0.445 301 E N -0.366 119.831 120.200 -0.004 0.000 2.047 301 E HA -0.163 4.184 4.350 -0.005 0.000 0.191 301 E C 1.605 178.214 176.600 0.015 0.000 0.987 301 E CA 1.347 57.759 56.400 0.020 0.000 0.799 301 E CB -0.497 29.235 29.700 0.054 0.000 0.752 301 E HN 0.293 nan 8.360 nan 0.000 0.449 302 L N 0.622 121.846 121.223 0.001 0.000 2.187 302 L HA -0.106 4.230 4.340 -0.005 0.000 0.213 302 L C 2.363 179.238 176.870 0.008 0.000 1.100 302 L CA 1.400 56.242 54.840 0.004 0.000 0.765 302 L CB -0.629 41.426 42.059 -0.006 0.000 0.904 302 L HN 0.314 nan 8.230 nan 0.000 0.437 303 L N -1.407 119.821 121.223 0.008 0.000 2.095 303 L HA -0.159 4.178 4.340 -0.005 0.000 0.204 303 L C 2.559 179.436 176.870 0.013 0.000 1.080 303 L CA 1.531 56.378 54.840 0.012 0.000 0.759 303 L CB -0.839 41.229 42.059 0.015 0.000 0.914 303 L HN 0.443 nan 8.230 nan 0.000 0.439 304 T N -3.710 110.852 114.554 0.013 0.000 2.737 304 T HA -0.197 4.150 4.350 -0.005 0.000 0.265 304 T C 1.882 176.587 174.700 0.009 0.000 1.038 304 T CA 1.661 63.768 62.100 0.012 0.000 1.144 304 T CB -0.966 67.911 68.868 0.014 0.000 0.866 304 T HN 0.433 nan 8.240 nan 0.000 0.434 305 T N -1.188 113.371 114.554 0.010 0.000 2.915 305 T HA 0.302 4.649 4.350 -0.005 0.000 0.269 305 T C 2.058 176.762 174.700 0.006 0.000 1.071 305 T CA 1.245 63.348 62.100 0.006 0.000 1.132 305 T CB -0.867 68.007 68.868 0.009 0.000 0.878 305 T HN 1.177 nan 8.240 nan 0.000 0.479 306 G N 0.468 109.273 108.800 0.009 0.000 2.176 306 G HA2 -0.137 3.819 3.960 -0.005 0.000 0.232 306 G HA3 -0.137 3.819 3.960 -0.005 0.000 0.232 306 G C 1.162 176.069 174.900 0.010 0.000 0.986 306 G CA 0.368 45.473 45.100 0.009 0.000 0.643 306 G HN 1.105 nan 8.290 nan 0.000 0.522 307 A N -0.384 122.443 122.820 0.011 0.000 2.024 307 A HA 0.543 4.859 4.320 -0.005 0.000 0.220 307 A C 1.584 179.176 177.584 0.013 0.000 1.164 307 A CA 2.328 54.373 52.037 0.012 0.000 0.643 307 A CB -0.195 18.813 19.000 0.013 0.000 0.806 307 A HN 2.210 nan 8.150 nan 0.000 0.451 308 A N -0.685 122.143 122.820 0.013 0.000 2.386 308 A HA 0.678 4.995 4.320 -0.005 0.000 0.311 308 A C -0.389 177.204 177.584 0.015 0.000 1.068 308 A CA -0.729 51.317 52.037 0.014 0.000 0.743 308 A CB 1.052 20.060 19.000 0.014 0.000 1.258 308 A HN 0.288 nan 8.150 nan 0.000 0.429 309 K N 1.545 121.954 120.400 0.015 0.000 2.281 309 K HA 0.578 4.895 4.320 -0.005 0.000 0.242 309 K C -2.905 173.707 176.600 0.021 0.000 0.971 309 K CA -2.044 54.253 56.287 0.017 0.000 0.834 309 K CB 1.615 34.123 32.500 0.013 0.000 1.181 309 K HN 0.341 nan 8.250 nan 0.000 0.435 310 P HA -0.030 nan 4.420 nan 0.000 0.263 310 P C 0.395 177.716 177.300 0.035 0.000 1.195 310 P CA 1.049 64.172 63.100 0.037 0.000 0.762 310 P CB 0.493 32.219 31.700 0.043 0.000 0.799 311 G N 2.112 110.934 108.800 0.037 0.000 2.213 311 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.236 311 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.236 311 G C 0.121 175.010 174.900 -0.019 0.000 0.991 311 G CA -0.400 44.706 45.100 0.009 0.000 0.629 311 G HN 0.481 nan 8.290 nan 0.000 0.517 312 D N 0.245 120.645 120.400 -0.000 0.000 2.423 312 D HA 0.313 4.950 4.640 -0.005 0.000 0.238 312 D C 0.463 176.764 176.300 0.002 0.000 1.142 312 D CA -0.006 53.993 54.000 -0.002 0.000 0.884 312 D CB 1.167 41.974 40.800 0.011 0.000 1.199 312 D HN 0.171 nan 8.370 nan 0.000 0.438 313 L N 2.130 123.351 121.223 -0.002 0.000 2.283 313 L HA 0.373 4.710 4.340 -0.005 0.000 0.287 313 L C -0.243 176.646 176.870 0.031 0.000 1.073 313 L CA -0.089 54.755 54.840 0.007 0.000 0.822 313 L CB 0.311 42.367 42.059 -0.006 0.000 1.186 313 L HN 0.353 nan 8.230 nan 0.000 0.436 314 A N 5.556 128.405 122.820 0.047 0.000 2.337 314 A HA 0.649 4.966 4.320 -0.005 0.000 0.331 314 A C -1.163 176.478 177.584 0.096 0.000 1.137 314 A CA -0.644 51.437 52.037 0.072 0.000 0.807 314 A CB 1.129 20.166 19.000 0.062 0.000 1.250 314 A HN 0.668 nan 8.150 nan 0.000 0.468 315 L N 2.848 124.162 121.223 0.152 0.000 2.280 315 L HA 0.508 4.845 4.340 -0.005 0.000 0.287 315 L C -1.366 175.629 176.870 0.207 0.000 1.023 315 L CA -0.595 54.360 54.840 0.192 0.000 0.819 315 L CB 0.787 42.995 42.059 0.248 0.000 1.212 315 L HN 0.657 nan 8.230 nan 0.000 0.420 316 L N 6.493 127.805 121.223 0.149 0.000 2.282 316 L HA 0.532 4.869 4.340 -0.005 0.000 0.288 316 L C -0.501 176.458 176.870 0.149 0.000 1.033 316 L CA -0.434 54.477 54.840 0.119 0.000 0.807 316 L CB 1.799 43.937 42.059 0.131 0.000 1.209 316 L HN 0.545 nan 8.230 nan 0.000 0.423 317 I N 2.647 123.305 120.570 0.147 0.000 2.476 317 I HA 0.367 4.534 4.170 -0.005 0.000 0.281 317 I C 0.216 176.469 176.117 0.227 0.000 1.040 317 I CA -0.285 61.138 61.300 0.205 0.000 1.094 317 I CB 1.980 40.146 38.000 0.276 0.000 1.219 317 I HN 0.659 nan 8.210 nan 0.000 0.450 318 G N 6.012 114.938 108.800 0.210 0.000 2.343 318 G HA2 0.644 4.601 3.960 -0.005 0.000 0.319 318 G HA3 0.644 4.601 3.960 -0.005 0.000 0.319 318 G C -1.364 173.700 174.900 0.273 0.000 1.126 318 G CA -0.250 44.943 45.100 0.154 0.000 0.889 318 G HN 0.569 nan 8.290 nan 0.000 0.457 319 Y N 0.179 120.561 120.300 0.137 0.000 2.562 319 Y HA 0.873 5.420 4.550 -0.005 0.000 0.345 319 Y C 0.335 176.353 175.900 0.197 0.000 1.045 319 Y CA -0.984 57.296 58.100 0.299 0.000 1.028 319 Y CB 1.590 40.176 38.460 0.210 0.000 1.297 319 Y HN 1.227 nan 8.280 nan 0.000 0.463 320 G N 0.272 109.347 108.800 0.458 0.000 2.373 320 G HA2 0.510 4.466 3.960 -0.005 0.000 0.250 320 G HA3 0.510 4.466 3.960 -0.005 0.000 0.250 320 G C -0.772 174.180 174.900 0.086 0.000 1.304 320 G CA -0.281 44.923 45.100 0.173 0.000 0.948 320 G HN 1.568 nan 8.290 nan 0.000 0.474 321 A N -0.670 122.171 122.820 0.035 0.000 2.592 321 A HA 0.428 4.744 4.320 -0.005 0.000 0.234 321 A C 2.249 179.817 177.584 -0.026 0.000 1.049 321 A CA 2.704 54.743 52.037 0.002 0.000 0.874 321 A CB -0.723 18.271 19.000 -0.008 0.000 0.896 321 A HN 2.920 nan 8.150 nan 0.000 0.466 322 G N 0.386 109.155 108.800 -0.052 0.000 2.200 322 G HA2 -0.027 3.930 3.960 -0.005 0.000 0.267 322 G HA3 -0.027 3.930 3.960 -0.005 0.000 0.267 322 G C 0.452 175.282 174.900 -0.116 0.000 0.993 322 G CA 0.525 45.584 45.100 -0.068 0.000 0.701 322 G HN 2.165 nan 8.290 nan 0.000 0.524 323 L N -0.669 120.443 121.223 -0.186 0.000 3.760 323 L HA -0.124 4.212 4.340 -0.005 0.000 0.604 323 L C 0.784 177.561 176.870 -0.156 0.000 1.108 323 L CA 1.456 56.045 54.840 -0.419 0.000 0.941 323 L CB -1.951 39.594 42.059 -0.858 0.000 1.244 323 L HN 1.007 nan 8.230 nan 0.000 0.789 324 S N 0.794 116.544 115.700 0.084 0.000 2.570 324 S HA 0.961 5.428 4.470 -0.005 0.000 0.286 324 S C -0.707 174.183 174.600 0.483 0.000 1.099 324 S CA -0.833 57.509 58.200 0.236 0.000 0.913 324 S CB 2.602 65.914 63.200 0.187 0.000 1.085 324 S HN 0.496 nan 8.310 nan 0.000 0.480 325 Y N -1.521 119.015 120.300 0.394 0.000 2.534 325 Y HA 0.893 5.441 4.550 -0.005 0.000 0.345 325 Y C -0.980 174.925 175.900 0.009 0.000 1.031 325 Y CA -1.526 56.743 58.100 0.283 0.000 1.022 325 Y CB 1.062 39.719 38.460 0.329 0.000 1.292 325 Y HN 0.981 nan 8.280 nan 0.000 0.459 326 A N 2.055 124.899 122.820 0.041 0.000 2.398 326 A HA 0.983 5.300 4.320 -0.005 0.000 0.301 326 A C -1.354 176.238 177.584 0.012 0.000 1.041 326 A CA -0.179 51.712 52.037 -0.243 0.000 0.711 326 A CB 1.033 19.644 19.000 -0.648 0.000 1.240 326 A HN 1.789 nan 8.150 nan 0.000 0.420 327 A N 2.230 125.070 122.820 0.033 0.000 2.539 327 A HA 0.937 5.254 4.320 -0.005 0.000 0.296 327 A C -1.081 176.536 177.584 0.055 0.000 1.073 327 A CA -0.500 51.587 52.037 0.083 0.000 0.700 327 A CB 1.713 20.787 19.000 0.123 0.000 1.296 327 A HN 1.672 nan 8.150 nan 0.000 0.405 328 Q N 0.361 120.204 119.800 0.072 0.000 2.666 328 Q HA 0.465 4.802 4.340 -0.005 0.000 0.276 328 Q C -2.058 173.986 176.000 0.073 0.000 0.952 328 Q CA -0.685 55.154 55.803 0.060 0.000 0.850 328 Q CB 0.872 29.635 28.738 0.042 0.000 1.512 328 Q HN 0.667 nan 8.270 nan 0.000 0.395 329 V N 1.476 121.426 119.914 0.060 0.000 2.509 329 V HA 0.690 4.807 4.120 -0.005 0.000 0.284 329 V C 0.490 176.619 176.094 0.058 0.000 1.047 329 V CA -0.219 62.117 62.300 0.060 0.000 0.952 329 V CB 1.126 32.975 31.823 0.044 0.000 0.988 329 V HN 0.683 nan 8.190 nan 0.000 0.469 330 V N 2.876 122.829 119.914 0.064 0.000 3.181 330 V HA 0.711 4.828 4.120 -0.005 0.000 0.308 330 V C -0.793 175.335 176.094 0.056 0.000 1.214 330 V CA -1.314 61.024 62.300 0.065 0.000 1.053 330 V CB 2.465 34.338 31.823 0.083 0.000 1.069 330 V HN 0.760 nan 8.190 nan 0.000 0.441 331 R N 2.150 122.686 120.500 0.059 0.000 2.338 331 R HA 0.584 4.921 4.340 -0.005 0.000 0.317 331 R C -0.577 175.759 176.300 0.060 0.000 0.968 331 R CA -0.935 55.195 56.100 0.050 0.000 0.849 331 R CB 1.494 31.827 30.300 0.055 0.000 1.128 331 R HN 0.673 nan 8.270 nan 0.000 0.448 332 M N 4.898 124.527 119.600 0.048 0.000 2.251 332 M HA 0.071 4.548 4.480 -0.005 0.000 0.343 332 M C -1.739 174.595 176.300 0.057 0.000 1.245 332 M CA -1.777 53.553 55.300 0.049 0.000 1.061 332 M CB -0.353 32.269 32.600 0.036 0.000 1.723 332 M HN 0.353 nan 8.290 nan 0.000 0.449 333 P HA 0.262 nan 4.420 nan 0.000 0.277 333 P C -0.772 176.559 177.300 0.051 0.000 1.276 333 P CA -0.255 62.881 63.100 0.060 0.000 0.788 333 P CB 1.019 32.754 31.700 0.059 0.000 1.114 334 K N 0.000 120.429 120.400 0.049 0.000 2.780 334 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 334 K CA 0.000 56.312 56.287 0.042 0.000 0.838 334 K CB 0.000 32.527 32.500 0.045 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543