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 3dm5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVLDNLGKAL ANTLKKIARA SSVDEALIKE LVRDIQRALI QADVNVRLVL DATA SEQUENCE QLTREIQRRA LEEKPPAGIS KKEHIIKIVY EELTKFLGTE AKPIEIKEKP DATA SEQUENCE TILLMVGIQG SGKTTTVAKL ARYFQKRGYK VGVVCSDTWR PGAYHQLRQL DATA SEQUENCE LDRYHIEVFG NPQEKDAIKL AKEGVDYFKS KGVDIIIVDT AGRHKEDKAL DATA SEQUENCE IEXMKQISNV IHPHEVILVI DGTIGQQAYN QALAFKEATP IGSIIVTKLD DATA SEQUENCE GSAKGGGALS AVAATGAPIK FIGTGEKIDD IEPFDPPRFV SRLLGLGDIQ DATA SEQUENCE GLLEKFKELE KEVEIKEEDI ERFLRGKFTL KDMYAQLEAM RKMGPXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXSIGEE RLKKFKVIMD SMTEEELLNP EIINYSRIKR DATA SEQUENCE IARGSGTSTK DVKELLDQYR QMKKLFKSMN KRQL 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 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.318 55.300 0.029 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 V N 3.538 123.483 119.914 0.052 0.000 2.389 2 V HA 0.452 4.571 4.120 -0.000 0.000 0.264 2 V C 0.340 176.484 176.094 0.084 0.000 1.049 2 V CA -0.183 62.169 62.300 0.086 0.000 0.932 2 V CB 0.371 32.275 31.823 0.135 0.000 1.011 2 V HN 0.614 nan 8.190 nan 0.000 0.475 3 L N 4.820 126.098 121.223 0.092 0.000 4.429 3 L HA -0.269 4.071 4.340 -0.000 0.000 0.422 3 L C 1.248 178.145 176.870 0.046 0.000 1.149 3 L CA 1.782 56.677 54.840 0.091 0.000 0.972 3 L CB -2.407 39.745 42.059 0.155 0.000 2.059 3 L HN 1.149 nan 8.230 nan 0.000 0.870 4 D N -1.020 119.400 120.400 0.033 0.000 1.580 4 D HA -0.399 4.241 4.640 -0.000 0.000 0.625 4 D C 1.269 177.580 176.300 0.017 0.000 0.627 4 D CA 2.342 56.355 54.000 0.021 0.000 1.731 4 D CB -0.713 40.102 40.800 0.025 0.000 0.240 4 D HN 0.470 nan 8.370 nan 0.000 0.217 5 N N -0.437 118.277 118.700 0.022 0.000 2.354 5 N HA -0.006 4.734 4.740 -0.000 0.000 0.179 5 N C 1.808 177.332 175.510 0.024 0.000 1.021 5 N CA 0.701 53.763 53.050 0.020 0.000 0.887 5 N CB -0.376 38.123 38.487 0.020 0.000 0.974 5 N HN 0.337 nan 8.380 nan 0.000 0.437 6 L N 1.260 122.505 121.223 0.035 0.000 2.017 6 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 6 L C 2.039 178.930 176.870 0.035 0.000 1.073 6 L CA 1.787 56.654 54.840 0.045 0.000 0.745 6 L CB -1.204 40.898 42.059 0.072 0.000 0.894 6 L HN 0.134 nan 8.230 nan 0.000 0.432 7 G N -0.623 108.190 108.800 0.022 0.000 2.491 7 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 7 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 7 G C 1.709 176.611 174.900 0.002 0.000 1.180 7 G CA 0.951 46.051 45.100 0.000 0.000 0.774 7 G HN 0.422 nan 8.290 nan 0.000 0.562 8 K N 0.504 120.906 120.400 0.003 0.000 2.063 8 K HA -0.024 4.296 4.320 -0.000 0.000 0.208 8 K C 2.963 179.566 176.600 0.006 0.000 1.048 8 K CA 1.028 57.317 56.287 0.002 0.000 0.928 8 K CB -0.235 32.267 32.500 0.003 0.000 0.713 8 K HN 0.291 nan 8.250 nan 0.000 0.442 9 A N 1.351 124.178 122.820 0.010 0.000 1.898 9 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 9 A C 2.126 179.716 177.584 0.009 0.000 1.181 9 A CA 1.191 53.234 52.037 0.010 0.000 0.620 9 A CB -0.556 18.452 19.000 0.014 0.000 0.819 9 A HN 0.142 nan 8.150 nan 0.000 0.442 10 L N -0.755 120.476 121.223 0.014 0.000 2.027 10 L HA -0.155 4.185 4.340 -0.000 0.000 0.206 10 L C 3.085 179.962 176.870 0.012 0.000 1.074 10 L CA 1.056 55.905 54.840 0.015 0.000 0.745 10 L CB -0.652 41.423 42.059 0.027 0.000 0.898 10 L HN 0.405 nan 8.230 nan 0.000 0.433 11 A N 0.359 123.184 122.820 0.009 0.000 1.978 11 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 11 A C 2.007 179.592 177.584 0.001 0.000 1.170 11 A CA 2.049 54.088 52.037 0.004 0.000 0.636 11 A CB -0.583 18.416 19.000 -0.003 0.000 0.810 11 A HN 0.461 nan 8.150 nan 0.000 0.448 12 N N -0.289 118.411 118.700 0.001 0.000 2.270 12 N HA -0.101 4.639 4.740 -0.000 0.000 0.181 12 N C 1.925 177.435 175.510 -0.000 0.000 1.016 12 N CA 1.893 54.942 53.050 -0.000 0.000 0.870 12 N CB -0.773 37.714 38.487 0.000 0.000 0.979 12 N HN 0.724 nan 8.380 nan 0.000 0.431 13 T N -0.983 113.572 114.554 0.000 0.000 2.867 13 T HA 0.007 4.357 4.350 -0.000 0.000 0.268 13 T C 1.990 176.690 174.700 -0.001 0.000 1.057 13 T CA 0.665 62.764 62.100 -0.001 0.000 1.136 13 T CB -0.376 68.490 68.868 -0.004 0.000 0.874 13 T HN 0.081 nan 8.240 nan 0.000 0.466 14 L N 0.141 121.365 121.223 0.001 0.000 2.072 14 L HA 0.056 4.395 4.340 -0.000 0.000 0.205 14 L C 2.987 179.855 176.870 -0.002 0.000 1.079 14 L CA 1.352 56.192 54.840 0.000 0.000 0.752 14 L CB -0.441 41.620 42.059 0.002 0.000 0.906 14 L HN 0.238 nan 8.230 nan 0.000 0.436 15 K N 0.486 120.884 120.400 -0.003 0.000 2.074 15 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 15 K C 2.099 178.697 176.600 -0.003 0.000 1.048 15 K CA 1.494 57.779 56.287 -0.004 0.000 0.926 15 K CB -0.086 32.411 32.500 -0.005 0.000 0.713 15 K HN 0.218 nan 8.250 nan 0.000 0.444 16 K N 0.433 120.832 120.400 -0.002 0.000 2.147 16 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 16 K C 2.014 178.614 176.600 -0.000 0.000 1.049 16 K CA 0.986 57.273 56.287 -0.001 0.000 0.936 16 K CB 0.002 32.501 32.500 -0.001 0.000 0.722 16 K HN 0.169 nan 8.250 nan 0.000 0.446 17 I N 0.508 121.078 120.570 0.000 0.000 2.406 17 I HA -0.175 3.995 4.170 -0.000 0.000 0.249 17 I C 2.417 178.536 176.117 0.003 0.000 1.122 17 I CA 0.622 61.923 61.300 0.002 0.000 1.431 17 I CB -0.319 37.682 38.000 0.002 0.000 1.087 17 I HN 0.106 nan 8.210 nan 0.000 0.424 18 A N 0.864 123.685 122.820 0.001 0.000 1.902 18 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 18 A C 2.302 179.887 177.584 0.001 0.000 1.181 18 A CA 1.450 53.488 52.037 0.001 0.000 0.623 18 A CB -0.505 18.494 19.000 -0.002 0.000 0.818 18 A HN 0.315 nan 8.150 nan 0.000 0.443 19 R N -0.465 120.035 120.500 0.000 0.000 2.299 19 R HA 0.254 4.594 4.340 -0.000 0.000 0.197 19 R C 0.744 177.045 176.300 0.002 0.000 0.971 19 R CA 0.251 56.351 56.100 0.000 0.000 1.030 19 R CB -0.221 30.079 30.300 -0.001 0.000 0.932 19 R HN 0.474 nan 8.270 nan 0.000 0.477 20 A N 0.913 123.734 122.820 0.003 0.000 2.511 20 A HA 0.039 4.359 4.320 -0.000 0.000 0.242 20 A C 1.387 178.973 177.584 0.004 0.000 1.069 20 A CA 0.315 52.354 52.037 0.003 0.000 0.763 20 A CB 0.427 19.430 19.000 0.005 0.000 1.001 20 A HN 0.408 nan 8.150 nan 0.000 0.498 21 S N 2.186 117.888 115.700 0.003 0.000 2.354 21 S HA -0.053 4.417 4.470 -0.000 0.000 0.219 21 S C 0.928 175.530 174.600 0.004 0.000 1.035 21 S CA 1.281 59.483 58.200 0.003 0.000 1.037 21 S CB -0.745 62.456 63.200 0.003 0.000 0.956 21 S HN 1.821 nan 8.310 nan 0.000 0.428 22 S N -0.674 115.029 115.700 0.005 0.000 2.627 22 S HA 0.683 5.153 4.470 -0.000 0.000 0.283 22 S C -0.958 173.646 174.600 0.007 0.000 1.127 22 S CA -0.935 57.269 58.200 0.006 0.000 0.863 22 S CB 1.997 65.200 63.200 0.005 0.000 1.121 22 S HN 0.268 nan 8.310 nan 0.000 0.479 23 V N 3.147 123.067 119.914 0.009 0.000 2.218 23 V HA 0.274 4.393 4.120 -0.000 0.000 0.261 23 V C -0.260 175.840 176.094 0.011 0.000 1.142 23 V CA -0.527 61.780 62.300 0.012 0.000 0.965 23 V CB -1.006 30.828 31.823 0.018 0.000 1.190 23 V HN 0.947 nan 8.190 nan 0.000 0.478 24 D N 1.696 122.101 120.400 0.008 0.000 2.478 24 D HA 0.092 4.732 4.640 -0.000 0.000 0.274 24 D C 1.064 177.368 176.300 0.007 0.000 1.234 24 D CA -0.772 53.233 54.000 0.007 0.000 1.069 24 D CB 0.980 41.783 40.800 0.005 0.000 1.113 24 D HN 0.297 nan 8.370 nan 0.000 0.571 25 E N -1.120 119.084 120.200 0.006 0.000 2.285 25 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 25 E C 1.642 178.244 176.600 0.003 0.000 0.997 25 E CA 0.505 56.908 56.400 0.005 0.000 0.845 25 E CB -0.110 29.592 29.700 0.004 0.000 0.782 25 E HN 0.505 nan 8.360 nan 0.000 0.491 26 A N 0.617 123.439 122.820 0.002 0.000 2.119 26 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 26 A C 1.923 179.508 177.584 0.001 0.000 1.152 26 A CA 0.337 52.375 52.037 0.001 0.000 0.708 26 A CB -0.176 18.824 19.000 0.001 0.000 0.805 26 A HN 0.333 nan 8.150 nan 0.000 0.460 27 L N -0.590 120.634 121.223 0.002 0.000 2.270 27 L HA 0.049 4.389 4.340 -0.000 0.000 0.210 27 L C 1.733 178.603 176.870 0.000 0.000 1.104 27 L CA 1.195 56.036 54.840 0.002 0.000 0.804 27 L CB -0.161 41.901 42.059 0.004 0.000 0.937 27 L HN 0.266 nan 8.230 nan 0.000 0.450 28 I N -0.539 120.032 120.570 0.001 0.000 2.406 28 I HA -0.115 4.055 4.170 -0.000 0.000 0.249 28 I C 2.173 178.286 176.117 -0.006 0.000 1.122 28 I CA 0.891 62.190 61.300 -0.002 0.000 1.431 28 I CB -1.300 36.701 38.000 0.001 0.000 1.087 28 I HN 0.248 nan 8.210 nan 0.000 0.424 29 K N 0.811 121.209 120.400 -0.005 0.000 2.155 29 K HA -0.141 4.179 4.320 -0.000 0.000 0.203 29 K C 1.897 178.493 176.600 -0.008 0.000 1.052 29 K CA 0.824 57.108 56.287 -0.006 0.000 0.948 29 K CB -0.135 32.362 32.500 -0.004 0.000 0.728 29 K HN 0.437 nan 8.250 nan 0.000 0.448 30 E N 0.914 121.111 120.200 -0.006 0.000 2.112 30 E HA -0.114 4.235 4.350 -0.000 0.000 0.190 30 E C 2.035 178.630 176.600 -0.008 0.000 0.979 30 E CA 0.258 56.655 56.400 -0.006 0.000 0.814 30 E CB 0.082 29.780 29.700 -0.004 0.000 0.762 30 E HN 0.109 nan 8.360 nan 0.000 0.460 31 L N 0.393 121.611 121.223 -0.009 0.000 2.017 31 L HA -0.133 4.206 4.340 -0.000 0.000 0.208 31 L C 2.218 179.076 176.870 -0.019 0.000 1.073 31 L CA 1.325 56.158 54.840 -0.012 0.000 0.745 31 L CB -0.429 41.623 42.059 -0.012 0.000 0.894 31 L HN -0.036 nan 8.230 nan 0.000 0.432 32 V N -0.146 119.755 119.914 -0.021 0.000 2.490 32 V HA -0.250 3.870 4.120 -0.000 0.000 0.250 32 V C 2.807 178.885 176.094 -0.027 0.000 1.061 32 V CA 2.050 64.333 62.300 -0.029 0.000 1.064 32 V CB -0.590 31.217 31.823 -0.027 0.000 0.670 32 V HN 0.458 nan 8.190 nan 0.000 0.461 33 R N -0.427 120.062 120.500 -0.018 0.000 2.075 33 R HA -0.095 4.245 4.340 -0.000 0.000 0.226 33 R C 2.056 178.348 176.300 -0.014 0.000 1.114 33 R CA 1.425 57.516 56.100 -0.015 0.000 0.972 33 R CB -0.279 30.015 30.300 -0.010 0.000 0.869 33 R HN 0.459 nan 8.270 nan 0.000 0.437 34 D N 0.315 120.708 120.400 -0.012 0.000 2.144 34 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 34 D C 1.713 178.005 176.300 -0.012 0.000 0.984 34 D CA 1.082 55.076 54.000 -0.010 0.000 0.834 34 D CB 0.032 40.827 40.800 -0.007 0.000 0.955 34 D HN 0.226 nan 8.370 nan 0.000 0.465 35 I N 0.425 120.982 120.570 -0.022 0.000 2.286 35 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 35 I C 2.361 178.458 176.117 -0.034 0.000 1.104 35 I CA 0.802 62.083 61.300 -0.032 0.000 1.397 35 I CB -0.092 37.876 38.000 -0.054 0.000 1.072 35 I HN -0.043 nan 8.210 nan 0.000 0.417 36 Q N 0.342 120.122 119.800 -0.034 0.000 2.096 36 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 36 Q C 2.373 178.367 176.000 -0.010 0.000 0.982 36 Q CA 1.579 57.366 55.803 -0.027 0.000 0.850 36 Q CB -0.116 28.608 28.738 -0.024 0.000 0.901 36 Q HN 0.402 nan 8.270 nan 0.000 0.422 37 R N -0.075 120.421 120.500 -0.006 0.000 2.073 37 R HA -0.140 4.199 4.340 -0.000 0.000 0.234 37 R C 2.288 178.593 176.300 0.008 0.000 1.134 37 R CA 1.246 57.347 56.100 0.001 0.000 0.952 37 R CB -0.361 29.939 30.300 0.001 0.000 0.850 37 R HN 0.230 nan 8.270 nan 0.000 0.433 38 A N 0.757 123.582 122.820 0.008 0.000 1.902 38 A HA -0.151 4.168 4.320 -0.000 0.000 0.217 38 A C 1.969 179.571 177.584 0.030 0.000 1.181 38 A CA 1.172 53.220 52.037 0.018 0.000 0.623 38 A CB -0.346 18.663 19.000 0.016 0.000 0.818 38 A HN 0.102 nan 8.150 nan 0.000 0.443 39 L N -0.118 121.121 121.223 0.027 0.000 2.044 39 L HA -0.070 4.270 4.340 -0.000 0.000 0.205 39 L C 2.350 179.252 176.870 0.054 0.000 1.075 39 L CA 1.170 56.041 54.840 0.052 0.000 0.747 39 L CB -0.775 41.304 42.059 0.033 0.000 0.903 39 L HN 0.290 nan 8.230 nan 0.000 0.435 40 I N -0.636 119.954 120.570 0.033 0.000 2.264 40 I HA -0.319 3.851 4.170 -0.000 0.000 0.248 40 I C 2.461 178.595 176.117 0.030 0.000 1.111 40 I CA 1.243 62.561 61.300 0.030 0.000 1.382 40 I CB -1.042 36.968 38.000 0.017 0.000 1.060 40 I HN 0.494 nan 8.210 nan 0.000 0.418 41 Q N 0.364 120.180 119.800 0.028 0.000 2.224 41 Q HA -0.053 4.287 4.340 -0.000 0.000 0.203 41 Q C 1.814 177.834 176.000 0.033 0.000 0.970 41 Q CA 1.227 57.046 55.803 0.026 0.000 0.865 41 Q CB 0.073 28.825 28.738 0.022 0.000 0.922 41 Q HN 0.505 nan 8.270 nan 0.000 0.445 42 A N 0.284 123.131 122.820 0.045 0.000 2.302 42 A HA 0.025 4.345 4.320 -0.000 0.000 0.219 42 A C 0.187 177.802 177.584 0.051 0.000 1.243 42 A CA 0.697 52.766 52.037 0.053 0.000 0.856 42 A CB 0.024 19.068 19.000 0.074 0.000 0.893 42 A HN 0.552 nan 8.150 nan 0.000 0.491 43 D N -1.956 118.470 120.400 0.043 0.000 3.041 43 D HA -0.140 4.500 4.640 -0.000 0.000 0.220 43 D C -0.247 176.080 176.300 0.044 0.000 1.157 43 D CA 0.933 54.955 54.000 0.036 0.000 0.876 43 D CB -2.007 38.809 40.800 0.027 0.000 1.107 43 D HN 0.239 nan 8.370 nan 0.000 0.422 44 V N 0.836 120.791 119.914 0.069 0.000 2.655 44 V HA 0.040 4.160 4.120 -0.000 0.000 0.300 44 V C 1.252 177.385 176.094 0.066 0.000 1.044 44 V CA 0.148 62.504 62.300 0.094 0.000 1.095 44 V CB 0.875 32.807 31.823 0.182 0.000 0.952 44 V HN 0.424 nan 8.190 nan 0.000 0.485 45 N N 3.378 122.106 118.700 0.045 0.000 2.359 45 N HA -0.044 4.696 4.740 -0.000 0.000 0.261 45 N C 0.735 176.263 175.510 0.029 0.000 1.267 45 N CA 0.495 53.551 53.050 0.010 0.000 0.864 45 N CB 1.119 39.578 38.487 -0.046 0.000 1.063 45 N HN 0.492 nan 8.380 nan 0.000 0.474 46 V N 4.706 124.627 119.914 0.011 0.000 2.407 46 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 46 V C 2.411 178.511 176.094 0.009 0.000 1.055 46 V CA 1.890 64.198 62.300 0.012 0.000 1.049 46 V CB -0.547 31.277 31.823 0.002 0.000 0.662 46 V HN 0.798 nan 8.190 nan 0.000 0.455 47 R N -0.767 119.730 120.500 -0.004 0.000 2.081 47 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 47 R C 2.308 178.619 176.300 0.019 0.000 1.131 47 R CA 1.885 57.981 56.100 -0.006 0.000 0.960 47 R CB -0.310 29.972 30.300 -0.030 0.000 0.856 47 R HN 0.513 nan 8.270 nan 0.000 0.436 48 L N 0.057 121.307 121.223 0.045 0.000 2.042 48 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 48 L C 2.390 179.343 176.870 0.137 0.000 1.076 48 L CA 1.203 56.128 54.840 0.142 0.000 0.749 48 L CB -0.385 41.809 42.059 0.226 0.000 0.893 48 L HN 0.110 nan 8.230 nan 0.000 0.432 49 V N -0.078 119.886 119.914 0.085 0.000 2.343 49 V HA -0.314 3.805 4.120 -0.000 0.000 0.247 49 V C 2.411 178.481 176.094 -0.040 0.000 1.051 49 V CA 1.588 63.885 62.300 -0.005 0.000 1.036 49 V CB -0.372 31.455 31.823 0.007 0.000 0.654 49 V HN 0.339 nan 8.190 nan 0.000 0.451 50 L N -0.335 120.880 121.223 -0.013 0.000 1.989 50 L HA -0.303 4.037 4.340 -0.000 0.000 0.211 50 L C 2.758 179.616 176.870 -0.021 0.000 1.071 50 L CA 2.368 57.197 54.840 -0.018 0.000 0.749 50 L CB -0.546 41.508 42.059 -0.008 0.000 0.890 50 L HN 0.447 nan 8.230 nan 0.000 0.431 51 Q N -0.115 119.684 119.800 -0.002 0.000 2.061 51 Q HA -0.288 4.052 4.340 -0.000 0.000 0.204 51 Q C 2.260 178.250 176.000 -0.016 0.000 0.984 51 Q CA 2.176 57.984 55.803 0.008 0.000 0.846 51 Q CB -0.191 28.573 28.738 0.043 0.000 0.902 51 Q HN 0.435 nan 8.270 nan 0.000 0.421 52 L N 0.016 121.203 121.223 -0.060 0.000 2.056 52 L HA -0.075 4.264 4.340 -0.000 0.000 0.207 52 L C 2.312 179.088 176.870 -0.156 0.000 1.078 52 L CA 2.372 57.109 54.840 -0.172 0.000 0.749 52 L CB -0.834 40.907 42.059 -0.530 0.000 0.901 52 L HN 0.191 nan 8.230 nan 0.000 0.433 53 T N -1.378 113.096 114.554 -0.134 0.000 3.043 53 T HA -0.029 4.321 4.350 -0.000 0.000 0.263 53 T C 1.999 176.661 174.700 -0.063 0.000 1.094 53 T CA 0.827 62.864 62.100 -0.105 0.000 1.127 53 T CB -0.053 68.759 68.868 -0.092 0.000 0.905 53 T HN 0.360 nan 8.240 nan 0.000 0.490 54 R N 0.352 120.824 120.500 -0.048 0.000 2.062 54 R HA 0.011 4.351 4.340 -0.000 0.000 0.226 54 R C 2.438 178.723 176.300 -0.025 0.000 1.125 54 R CA 1.432 57.514 56.100 -0.029 0.000 0.966 54 R CB -0.203 30.086 30.300 -0.018 0.000 0.861 54 R HN 0.303 nan 8.270 nan 0.000 0.433 55 E N 1.333 121.516 120.200 -0.028 0.000 2.085 55 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 55 E C 1.699 178.283 176.600 -0.027 0.000 0.994 55 E CA 1.426 57.813 56.400 -0.021 0.000 0.801 55 E CB -0.224 29.465 29.700 -0.017 0.000 0.743 55 E HN 0.279 nan 8.360 nan 0.000 0.453 56 I N 0.385 120.927 120.570 -0.047 0.000 2.264 56 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 56 I C 2.761 178.859 176.117 -0.032 0.000 1.111 56 I CA 1.520 62.790 61.300 -0.049 0.000 1.382 56 I CB -0.350 37.608 38.000 -0.070 0.000 1.060 56 I HN 0.321 nan 8.210 nan 0.000 0.418 57 Q N 0.984 120.767 119.800 -0.028 0.000 2.046 57 Q HA -0.254 4.086 4.340 -0.000 0.000 0.200 57 Q C 2.437 178.435 176.000 -0.004 0.000 0.975 57 Q CA 1.604 57.397 55.803 -0.016 0.000 0.836 57 Q CB -0.062 28.667 28.738 -0.016 0.000 0.896 57 Q HN 0.381 nan 8.270 nan 0.000 0.428 58 R N 0.344 120.842 120.500 -0.003 0.000 2.088 58 R HA -0.165 4.174 4.340 -0.000 0.000 0.232 58 R C 2.129 178.438 176.300 0.016 0.000 1.136 58 R CA 1.719 57.822 56.100 0.006 0.000 0.926 58 R CB -0.350 29.953 30.300 0.005 0.000 0.837 58 R HN 0.187 nan 8.270 nan 0.000 0.429 59 R N -0.158 120.350 120.500 0.014 0.000 2.211 59 R HA -0.150 4.190 4.340 -0.000 0.000 0.240 59 R C 2.099 178.430 176.300 0.051 0.000 1.144 59 R CA 1.446 57.564 56.100 0.031 0.000 0.992 59 R CB -0.226 30.079 30.300 0.010 0.000 0.869 59 R HN 0.432 nan 8.270 nan 0.000 0.462 60 A N -0.006 122.832 122.820 0.030 0.000 1.997 60 A HA 0.016 4.336 4.320 -0.000 0.000 0.212 60 A C 1.837 179.451 177.584 0.050 0.000 1.178 60 A CA 0.273 52.337 52.037 0.044 0.000 0.698 60 A CB 0.112 19.119 19.000 0.013 0.000 0.842 60 A HN 0.049 nan 8.150 nan 0.000 0.458 61 L N 0.460 121.702 121.223 0.032 0.000 2.131 61 L HA -0.005 4.335 4.340 -0.000 0.000 0.206 61 L C 1.704 178.591 176.870 0.029 0.000 1.087 61 L CA 2.045 56.901 54.840 0.025 0.000 0.767 61 L CB -0.483 41.585 42.059 0.015 0.000 0.917 61 L HN 0.738 nan 8.230 nan 0.000 0.441 62 E N -0.987 119.233 120.200 0.033 0.000 3.167 62 E HA 0.245 4.595 4.350 -0.000 0.000 0.210 62 E C -0.224 176.398 176.600 0.036 0.000 1.004 62 E CA -0.149 56.267 56.400 0.027 0.000 1.256 62 E CB 0.285 29.997 29.700 0.020 0.000 1.193 62 E HN 0.273 nan 8.360 nan 0.000 0.448 63 E N 0.893 121.124 120.200 0.053 0.000 2.263 63 E HA 0.396 4.746 4.350 -0.000 0.000 0.268 63 E C -1.171 175.429 176.600 0.000 0.000 0.884 63 E CA -0.507 55.927 56.400 0.057 0.000 0.766 63 E CB 1.722 31.516 29.700 0.157 0.000 1.196 63 E HN 0.245 nan 8.360 nan 0.000 0.416 64 K N 3.553 123.914 120.400 -0.064 0.000 2.227 64 K HA 0.419 4.739 4.320 -0.000 0.000 0.280 64 K C -2.674 173.764 176.600 -0.270 0.000 1.041 64 K CA -1.576 54.642 56.287 -0.113 0.000 0.905 64 K CB 0.100 32.558 32.500 -0.071 0.000 1.068 64 K HN 0.257 nan 8.250 nan 0.000 0.470 65 P HA 0.122 nan 4.420 nan 0.000 0.264 65 P C -2.130 175.023 177.300 -0.244 0.000 1.193 65 P CA -0.767 62.069 63.100 -0.441 0.000 0.763 65 P CB 0.073 31.665 31.700 -0.181 0.000 0.810 66 P HA -0.037 nan 4.420 nan 0.000 0.272 66 P C -0.484 176.780 177.300 -0.060 0.000 1.243 66 P CA -0.116 62.926 63.100 -0.097 0.000 0.803 66 P CB 0.318 31.989 31.700 -0.050 0.000 0.974 67 A N 0.235 123.034 122.820 -0.036 0.000 2.524 67 A HA 0.418 4.738 4.320 -0.000 0.000 0.250 67 A C 1.430 179.005 177.584 -0.015 0.000 1.078 67 A CA 0.634 52.657 52.037 -0.024 0.000 0.761 67 A CB -1.423 17.567 19.000 -0.016 0.000 1.012 67 A HN 0.926 nan 8.150 nan 0.000 0.500 68 G N 1.390 110.182 108.800 -0.013 0.000 2.176 68 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.253 68 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.253 68 G C -0.025 174.875 174.900 -0.001 0.000 0.979 68 G CA 0.242 45.339 45.100 -0.005 0.000 0.641 68 G HN 0.722 nan 8.290 nan 0.000 0.530 69 I N 2.145 122.712 120.570 -0.005 0.000 2.404 69 I HA 0.482 4.652 4.170 -0.000 0.000 0.293 69 I C 1.185 177.306 176.117 0.007 0.000 0.992 69 I CA -0.780 60.526 61.300 0.009 0.000 1.149 69 I CB 1.206 39.217 38.000 0.017 0.000 1.315 69 I HN 0.360 nan 8.210 nan 0.000 0.446 70 S N 5.923 121.635 115.700 0.021 0.000 2.634 70 S HA 0.293 4.763 4.470 -0.000 0.000 0.261 70 S C 1.022 175.650 174.600 0.045 0.000 1.271 70 S CA -0.483 57.731 58.200 0.023 0.000 0.985 70 S CB 1.289 64.502 63.200 0.021 0.000 0.968 70 S HN 0.574 nan 8.310 nan 0.000 0.568 71 K N 0.580 121.004 120.400 0.041 0.000 2.057 71 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 71 K C 2.218 178.867 176.600 0.081 0.000 1.049 71 K CA 1.306 57.633 56.287 0.066 0.000 0.931 71 K CB -0.261 32.264 32.500 0.043 0.000 0.714 71 K HN 0.570 nan 8.250 nan 0.000 0.440 72 K N 1.504 121.934 120.400 0.051 0.000 2.009 72 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 72 K C 1.866 178.494 176.600 0.046 0.000 1.049 72 K CA 1.848 58.158 56.287 0.039 0.000 0.929 72 K CB 0.048 32.562 32.500 0.024 0.000 0.714 72 K HN 0.152 nan 8.250 nan 0.000 0.440 73 E N -1.056 119.177 120.200 0.055 0.000 2.268 73 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 73 E C 1.932 178.585 176.600 0.089 0.000 0.995 73 E CA 0.717 57.150 56.400 0.054 0.000 0.836 73 E CB -0.052 29.678 29.700 0.050 0.000 0.763 73 E HN 0.413 nan 8.360 nan 0.000 0.491 74 H N 0.450 119.526 119.070 0.011 0.000 2.448 74 H HA -0.001 4.554 4.556 -0.000 0.000 0.292 74 H C 1.933 177.274 175.328 0.021 0.000 1.035 74 H CA 0.636 56.694 56.048 0.017 0.000 1.349 74 H CB 0.399 30.169 29.762 0.014 0.000 1.425 74 H HN 0.096 nan 8.280 nan 0.000 0.539 75 I N 1.418 121.985 120.570 -0.004 0.000 2.179 75 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 75 I C 2.486 178.570 176.117 -0.055 0.000 1.088 75 I CA 0.819 62.090 61.300 -0.048 0.000 1.357 75 I CB -0.782 37.218 38.000 0.000 0.000 1.051 75 I HN 0.256 nan 8.210 nan 0.000 0.409 76 I N 0.939 121.496 120.570 -0.022 0.000 2.208 76 I HA -0.275 3.894 4.170 -0.000 0.000 0.245 76 I C 2.520 178.637 176.117 0.001 0.000 1.097 76 I CA 1.442 62.737 61.300 -0.008 0.000 1.363 76 I CB -1.323 36.672 38.000 -0.009 0.000 1.051 76 I HN 0.320 nan 8.210 nan 0.000 0.413 77 K N 1.389 121.769 120.400 -0.034 0.000 2.103 77 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 77 K C 2.138 178.721 176.600 -0.029 0.000 1.052 77 K CA 0.978 57.263 56.287 -0.004 0.000 0.945 77 K CB -0.088 32.401 32.500 -0.018 0.000 0.722 77 K HN 0.277 nan 8.250 nan 0.000 0.443 78 I N 0.594 121.063 120.570 -0.168 0.000 2.113 78 I HA -0.296 3.874 4.170 -0.000 0.000 0.238 78 I C 2.322 178.407 176.117 -0.054 0.000 1.070 78 I CA 0.931 62.140 61.300 -0.151 0.000 1.332 78 I CB -0.307 37.566 38.000 -0.212 0.000 1.044 78 I HN -0.131 nan 8.210 nan 0.000 0.402 79 V N 0.359 120.255 119.914 -0.030 0.000 2.278 79 V HA -0.372 3.748 4.120 -0.000 0.000 0.251 79 V C 2.279 178.399 176.094 0.042 0.000 1.062 79 V CA 2.422 64.720 62.300 -0.004 0.000 1.038 79 V CB -0.938 30.890 31.823 0.007 0.000 0.646 79 V HN 0.468 nan 8.190 nan 0.000 0.447 80 Y N 1.564 121.841 120.300 -0.037 0.000 2.200 80 Y HA -0.255 4.295 4.550 -0.001 0.000 0.290 80 Y C 2.699 178.599 175.900 -0.000 0.000 1.137 80 Y CA 2.147 60.238 58.100 -0.014 0.000 1.163 80 Y CB -0.062 38.389 38.460 -0.016 0.000 0.988 80 Y HN 0.550 nan 8.280 nan 0.000 0.518 81 E N -0.744 119.396 120.200 -0.100 0.000 2.158 81 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 81 E C 1.695 178.218 176.600 -0.128 0.000 0.982 81 E CA 1.096 57.387 56.400 -0.182 0.000 0.823 81 E CB -0.282 29.393 29.700 -0.042 0.000 0.766 81 E HN 0.390 nan 8.360 nan 0.000 0.468 82 E N 1.375 121.528 120.200 -0.078 0.000 2.051 82 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 82 E C 2.330 178.919 176.600 -0.018 0.000 0.991 82 E CA 0.915 57.286 56.400 -0.049 0.000 0.799 82 E CB -0.334 29.324 29.700 -0.070 0.000 0.748 82 E HN 0.383 nan 8.360 nan 0.000 0.449 83 L N 0.821 122.018 121.223 -0.043 0.000 2.042 83 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 83 L C 2.543 179.462 176.870 0.082 0.000 1.076 83 L CA 1.473 56.344 54.840 0.051 0.000 0.749 83 L CB -0.724 41.359 42.059 0.041 0.000 0.893 83 L HN 0.134 nan 8.230 nan 0.000 0.432 84 T N -0.260 114.224 114.554 -0.116 0.000 2.652 84 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 84 T C 1.870 176.558 174.700 -0.020 0.000 1.039 84 T CA 1.522 63.537 62.100 -0.141 0.000 1.153 84 T CB -0.145 68.504 68.868 -0.364 0.000 0.863 84 T HN 0.321 nan 8.240 nan 0.000 0.428 85 K N 0.243 120.642 120.400 -0.001 0.000 2.097 85 K HA -0.032 4.287 4.320 -0.000 0.000 0.206 85 K C 2.002 178.677 176.600 0.124 0.000 1.049 85 K CA 1.010 57.324 56.287 0.045 0.000 0.933 85 K CB -0.372 32.153 32.500 0.043 0.000 0.717 85 K HN 0.202 nan 8.250 nan 0.000 0.442 86 F N 1.596 121.540 119.950 -0.010 0.000 2.161 86 F HA -0.131 4.395 4.527 -0.001 0.000 0.300 86 F C 1.366 177.191 175.800 0.041 0.000 1.089 86 F CA 1.310 59.319 58.000 0.015 0.000 1.282 86 F CB 0.045 39.054 39.000 0.017 0.000 1.010 86 F HN -0.094 nan 8.300 nan 0.000 0.485 87 L N -0.839 120.450 121.223 0.111 0.000 2.791 87 L HA 0.292 4.632 4.340 -0.000 0.000 0.239 87 L C 1.415 178.357 176.870 0.121 0.000 1.203 87 L CA 0.623 55.507 54.840 0.074 0.000 1.002 87 L CB -0.481 41.721 42.059 0.237 0.000 1.295 87 L HN 0.425 nan 8.230 nan 0.000 0.504 88 G N -1.028 107.802 108.800 0.050 0.000 2.284 88 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.201 88 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.201 88 G C 0.645 175.555 174.900 0.016 0.000 0.998 88 G CA 0.284 45.416 45.100 0.053 0.000 0.651 88 G HN 0.202 nan 8.290 nan 0.000 0.489 89 T N -0.834 113.717 114.554 -0.005 0.000 12.862 89 T HA -0.243 4.106 4.350 -0.000 0.000 0.413 89 T C 0.378 175.048 174.700 -0.051 0.000 1.489 89 T CA 3.138 65.222 62.100 -0.028 0.000 2.437 89 T CB -1.156 67.707 68.868 -0.009 0.000 2.763 89 T HN 2.110 nan 8.240 nan 0.000 0.666 90 E N 0.774 120.946 120.200 -0.047 0.000 2.392 90 E HA 0.741 5.091 4.350 -0.000 0.000 0.279 90 E C -0.708 175.852 176.600 -0.066 0.000 0.964 90 E CA -0.662 55.704 56.400 -0.057 0.000 0.777 90 E CB 1.773 31.454 29.700 -0.031 0.000 1.249 90 E HN 0.576 nan 8.360 nan 0.000 0.449 91 A N 2.365 125.134 122.820 -0.085 0.000 2.462 91 A HA 0.337 4.657 4.320 -0.000 0.000 0.243 91 A C -0.440 177.116 177.584 -0.046 0.000 1.076 91 A CA -0.305 51.680 52.037 -0.087 0.000 0.773 91 A CB 0.212 19.154 19.000 -0.097 0.000 1.010 91 A HN 0.424 nan 8.150 nan 0.000 0.493 92 K N 3.518 123.893 120.400 -0.042 0.000 2.646 92 K HA 0.325 4.645 4.320 -0.000 0.000 0.210 92 K C -2.937 173.643 176.600 -0.033 0.000 1.020 92 K CA -1.566 54.708 56.287 -0.021 0.000 1.040 92 K CB 1.324 33.821 32.500 -0.006 0.000 1.253 92 K HN 0.549 nan 8.250 nan 0.000 0.532 93 P HA 0.228 nan 4.420 nan 0.000 0.272 93 P C 0.347 177.671 177.300 0.040 0.000 1.240 93 P CA -0.430 62.651 63.100 -0.031 0.000 0.791 93 P CB 1.046 32.753 31.700 0.012 0.000 0.978 94 I N 0.875 121.497 120.570 0.087 0.000 2.634 94 I HA 0.068 4.238 4.170 -0.000 0.000 0.284 94 I C 1.033 177.230 176.117 0.134 0.000 1.124 94 I CA 0.203 61.603 61.300 0.166 0.000 1.417 94 I CB 0.143 38.313 38.000 0.284 0.000 1.396 94 I HN 0.241 nan 8.210 nan 0.000 0.571 95 E N 6.300 126.560 120.200 0.101 0.000 2.133 95 E HA 0.377 4.727 4.350 -0.000 0.000 0.274 95 E C -0.916 175.569 176.600 -0.192 0.000 0.930 95 E CA -0.643 55.766 56.400 0.015 0.000 0.770 95 E CB 1.706 31.457 29.700 0.085 0.000 1.104 95 E HN 0.323 nan 8.360 nan 0.000 0.403 96 I N 4.744 125.231 120.570 -0.139 0.000 2.306 96 I HA 0.121 4.290 4.170 -0.000 0.000 0.288 96 I C 0.917 176.983 176.117 -0.085 0.000 1.036 96 I CA 0.011 61.183 61.300 -0.212 0.000 1.221 96 I CB 0.414 38.262 38.000 -0.255 0.000 1.385 96 I HN 0.653 nan 8.210 nan 0.000 0.472 97 K N 4.162 124.492 120.400 -0.117 0.000 2.585 97 K HA 0.290 4.610 4.320 -0.000 0.000 0.198 97 K C 0.161 176.743 176.600 -0.031 0.000 1.403 97 K CA -0.382 55.883 56.287 -0.036 0.000 1.021 97 K CB 0.326 32.819 32.500 -0.012 0.000 1.558 97 K HN 0.332 nan 8.250 nan 0.000 0.524 98 E N 2.202 122.367 120.200 -0.058 0.000 2.422 98 E HA 0.037 4.387 4.350 -0.000 0.000 0.260 98 E C -0.307 176.275 176.600 -0.029 0.000 1.108 98 E CA -0.369 56.014 56.400 -0.029 0.000 0.943 98 E CB 0.649 30.339 29.700 -0.016 0.000 0.961 98 E HN -0.031 nan 8.360 nan 0.000 0.443 99 K N 1.689 122.083 120.400 -0.010 0.000 2.284 99 K HA 0.086 4.405 4.320 -0.000 0.000 0.243 99 K C -2.396 174.195 176.600 -0.016 0.000 1.075 99 K CA -1.677 54.606 56.287 -0.006 0.000 0.868 99 K CB -0.326 32.174 32.500 -0.000 0.000 1.157 99 K HN 0.140 nan 8.250 nan 0.000 0.512 100 P HA -0.170 nan 4.420 nan 0.000 0.127 100 P C -1.126 176.152 177.300 -0.037 0.000 0.751 100 P CA 0.859 63.947 63.100 -0.020 0.000 1.081 100 P CB -0.814 30.883 31.700 -0.005 0.000 1.493 101 T N 5.052 119.550 114.554 -0.092 0.000 2.784 101 T HA 0.219 4.569 4.350 -0.000 0.000 0.291 101 T C 0.890 175.542 174.700 -0.081 0.000 0.942 101 T CA 0.160 62.177 62.100 -0.138 0.000 1.161 101 T CB -0.048 68.643 68.868 -0.296 0.000 0.885 101 T HN 0.179 nan 8.240 nan 0.000 0.534 102 I N 4.621 125.196 120.570 0.009 0.000 2.336 102 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 102 I C -0.262 175.896 176.117 0.069 0.000 0.991 102 I CA -0.736 60.583 61.300 0.032 0.000 1.227 102 I CB 1.234 39.261 38.000 0.045 0.000 1.366 102 I HN 0.351 nan 8.210 nan 0.000 0.466 103 L N 6.994 128.250 121.223 0.054 0.000 2.305 103 L HA 0.444 4.784 4.340 -0.000 0.000 0.284 103 L C -0.665 176.246 176.870 0.068 0.000 1.013 103 L CA -0.706 54.184 54.840 0.083 0.000 0.819 103 L CB 1.714 43.830 42.059 0.094 0.000 1.227 103 L HN 0.402 nan 8.230 nan 0.000 0.417 104 L N 5.316 126.582 121.223 0.073 0.000 2.264 104 L HA 0.514 4.854 4.340 -0.000 0.000 0.289 104 L C -0.381 176.523 176.870 0.056 0.000 1.044 104 L CA -0.059 54.815 54.840 0.058 0.000 0.807 104 L CB 0.998 43.090 42.059 0.055 0.000 1.192 104 L HN 0.473 nan 8.230 nan 0.000 0.425 105 M N 7.109 126.729 119.600 0.033 0.000 2.205 105 M HA 0.539 5.019 4.480 -0.000 0.000 0.344 105 M C -0.399 175.890 176.300 -0.018 0.000 1.085 105 M CA -0.639 54.663 55.300 0.004 0.000 1.001 105 M CB 1.279 33.880 32.600 0.001 0.000 1.626 105 M HN 0.442 nan 8.290 nan 0.000 0.442 106 V N 0.210 120.085 119.914 -0.064 0.000 3.074 106 V HA 1.163 5.283 4.120 -0.000 0.000 0.314 106 V C -0.245 175.761 176.094 -0.147 0.000 1.117 106 V CA -0.441 61.807 62.300 -0.087 0.000 1.014 106 V CB 2.025 33.814 31.823 -0.056 0.000 1.057 106 V HN 1.051 nan 8.190 nan 0.000 0.438 107 G N 1.297 110.013 108.800 -0.141 0.000 2.355 107 G HA2 0.483 4.442 3.960 -0.000 0.000 0.296 107 G HA3 0.483 4.442 3.960 -0.000 0.000 0.296 107 G C -1.272 173.542 174.900 -0.143 0.000 1.507 107 G CA -0.298 44.713 45.100 -0.149 0.000 0.823 107 G HN 1.739 nan 8.290 nan 0.000 0.569 108 I N -1.759 118.729 120.570 -0.136 0.000 2.783 108 I HA 0.840 5.010 4.170 -0.000 0.000 0.312 108 I C 0.615 176.683 176.117 -0.081 0.000 0.988 108 I CA -0.707 60.502 61.300 -0.151 0.000 1.182 108 I CB 1.235 39.153 38.000 -0.136 0.000 1.368 108 I HN 0.921 nan 8.210 nan 0.000 0.511 109 Q N 2.851 122.620 119.800 -0.052 0.000 2.304 109 Q HA 0.380 4.720 4.340 -0.000 0.000 0.301 109 Q C 1.142 177.176 176.000 0.057 0.000 1.063 109 Q CA 0.545 56.405 55.803 0.096 0.000 0.947 109 Q CB -0.460 28.466 28.738 0.314 0.000 1.201 109 Q HN 1.864 nan 8.270 nan 0.000 0.389 110 G N 0.292 109.125 108.800 0.054 0.000 2.205 110 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.261 110 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.261 110 G C 1.457 176.359 174.900 0.003 0.000 0.980 110 G CA 1.283 46.401 45.100 0.030 0.000 0.632 110 G HN 2.171 nan 8.290 nan 0.000 0.533 111 S N 0.042 115.733 115.700 -0.015 0.000 2.500 111 S HA 0.322 4.792 4.470 -0.000 0.000 0.239 111 S C 2.308 176.886 174.600 -0.035 0.000 0.989 111 S CA 1.561 59.738 58.200 -0.038 0.000 0.951 111 S CB -0.235 62.926 63.200 -0.065 0.000 0.759 111 S HN 2.471 nan 8.310 nan 0.000 0.523 112 G N 1.444 110.231 108.800 -0.020 0.000 2.130 112 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.216 112 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.216 112 G C 0.529 175.412 174.900 -0.028 0.000 0.999 112 G CA 0.487 45.575 45.100 -0.020 0.000 0.686 112 G HN 0.634 nan 8.290 nan 0.000 0.515 113 K N -0.211 120.173 120.400 -0.027 0.000 2.002 113 K HA -0.076 4.244 4.320 -0.000 0.000 0.209 113 K C 2.511 179.100 176.600 -0.019 0.000 1.048 113 K CA 2.132 58.400 56.287 -0.033 0.000 0.930 113 K CB -0.398 32.081 32.500 -0.036 0.000 0.714 113 K HN 0.280 nan 8.250 nan 0.000 0.438 114 T N 0.547 115.101 114.554 0.001 0.000 2.720 114 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 114 T C 1.805 176.502 174.700 -0.005 0.000 1.037 114 T CA 1.945 64.049 62.100 0.008 0.000 1.144 114 T CB -0.533 68.349 68.868 0.024 0.000 0.864 114 T HN 0.391 nan 8.240 nan 0.000 0.444 115 T N 1.912 116.460 114.554 -0.010 0.000 2.720 115 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 115 T C 2.273 176.950 174.700 -0.039 0.000 1.037 115 T CA 1.693 63.782 62.100 -0.018 0.000 1.144 115 T CB -0.702 68.157 68.868 -0.016 0.000 0.864 115 T HN 0.425 nan 8.240 nan 0.000 0.444 116 T N 1.859 116.384 114.554 -0.049 0.000 2.821 116 T HA -0.053 4.296 4.350 -0.000 0.000 0.267 116 T C 2.211 176.860 174.700 -0.086 0.000 1.046 116 T CA 0.745 62.797 62.100 -0.080 0.000 1.139 116 T CB -0.551 68.270 68.868 -0.079 0.000 0.871 116 T HN 0.158 nan 8.240 nan 0.000 0.454 117 V N 1.912 121.797 119.914 -0.049 0.000 2.282 117 V HA -0.260 3.860 4.120 -0.000 0.000 0.249 117 V C 2.893 178.967 176.094 -0.033 0.000 1.057 117 V CA 1.970 64.253 62.300 -0.028 0.000 1.032 117 V CB -1.251 30.573 31.823 0.003 0.000 0.645 117 V HN 0.559 nan 8.190 nan 0.000 0.447 118 A N -0.408 122.392 122.820 -0.033 0.000 1.873 118 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 118 A C 2.273 179.809 177.584 -0.080 0.000 1.186 118 A CA 1.892 53.909 52.037 -0.034 0.000 0.616 118 A CB -0.469 18.522 19.000 -0.015 0.000 0.823 118 A HN 0.549 nan 8.150 nan 0.000 0.442 119 K N -0.939 119.400 120.400 -0.102 0.000 2.103 119 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 119 K C 1.869 178.347 176.600 -0.204 0.000 1.048 119 K CA 1.470 57.669 56.287 -0.146 0.000 0.930 119 K CB -0.342 32.068 32.500 -0.151 0.000 0.716 119 K HN 0.390 nan 8.250 nan 0.000 0.444 120 L N 0.789 121.874 121.223 -0.231 0.000 2.068 120 L HA -0.006 4.334 4.340 -0.000 0.000 0.204 120 L C 2.242 179.045 176.870 -0.112 0.000 1.076 120 L CA 1.503 56.150 54.840 -0.321 0.000 0.753 120 L CB -0.668 41.209 42.059 -0.304 0.000 0.910 120 L HN 0.105 nan 8.230 nan 0.000 0.439 121 A N -0.343 122.471 122.820 -0.009 0.000 1.884 121 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 121 A C 2.450 180.045 177.584 0.019 0.000 1.197 121 A CA 2.028 54.108 52.037 0.072 0.000 0.637 121 A CB -0.703 18.326 19.000 0.048 0.000 0.827 121 A HN 0.393 nan 8.150 nan 0.000 0.450 122 R N -1.469 118.965 120.500 -0.110 0.000 2.091 122 R HA -0.172 4.167 4.340 -0.000 0.000 0.238 122 R C 1.969 178.172 176.300 -0.162 0.000 1.136 122 R CA 2.003 57.963 56.100 -0.233 0.000 0.959 122 R CB -1.325 28.748 30.300 -0.379 0.000 0.856 122 R HN 0.728 nan 8.270 nan 0.000 0.437 123 Y N -0.009 120.117 120.300 -0.291 0.000 2.114 123 Y HA -0.277 4.273 4.550 -0.001 0.000 0.282 123 Y C 1.931 177.682 175.900 -0.249 0.000 1.165 123 Y CA 2.154 60.043 58.100 -0.351 0.000 1.148 123 Y CB -0.583 37.495 38.460 -0.636 0.000 0.972 123 Y HN 0.034 nan 8.280 nan 0.000 0.504 124 F N -0.222 119.730 119.950 0.004 0.000 2.118 124 F HA -0.166 4.361 4.527 -0.000 0.000 0.293 124 F C 2.801 178.637 175.800 0.060 0.000 1.102 124 F CA 1.257 59.260 58.000 0.005 0.000 1.247 124 F CB -0.688 38.304 39.000 -0.012 0.000 1.017 124 F HN 0.020 nan 8.300 nan 0.000 0.475 125 Q N 1.437 121.372 119.800 0.226 0.000 2.096 125 Q HA -0.302 4.037 4.340 -0.000 0.000 0.208 125 Q C 2.193 178.240 176.000 0.077 0.000 0.993 125 Q CA 1.785 57.678 55.803 0.149 0.000 0.862 125 Q CB -0.344 28.444 28.738 0.083 0.000 0.915 125 Q HN 0.315 nan 8.270 nan 0.000 0.416 126 K N 0.071 120.460 120.400 -0.019 0.000 2.360 126 K HA -0.144 4.175 4.320 -0.000 0.000 0.201 126 K C 1.430 178.011 176.600 -0.032 0.000 1.046 126 K CA 0.994 57.252 56.287 -0.049 0.000 0.940 126 K CB 0.090 32.516 32.500 -0.125 0.000 0.748 126 K HN 0.115 nan 8.250 nan 0.000 0.465 127 R N -1.598 118.904 120.500 0.003 0.000 2.393 127 R HA 0.076 4.415 4.340 -0.000 0.000 0.244 127 R C 0.755 177.084 176.300 0.049 0.000 0.920 127 R CA 0.473 56.591 56.100 0.029 0.000 1.076 127 R CB 0.937 31.268 30.300 0.051 0.000 1.119 127 R HN 0.387 nan 8.270 nan 0.000 0.524 128 G N -0.540 108.290 108.800 0.050 0.000 2.231 128 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.206 128 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.206 128 G C -0.199 174.676 174.900 -0.041 0.000 0.996 128 G CA -0.605 44.475 45.100 -0.032 0.000 0.645 128 G HN 0.214 nan 8.290 nan 0.000 0.498 129 Y N 1.080 121.410 120.300 0.050 0.000 2.326 129 Y HA 0.512 5.062 4.550 -0.000 0.000 0.333 129 Y C 0.996 176.923 175.900 0.044 0.000 1.240 129 Y CA 0.252 58.374 58.100 0.036 0.000 1.365 129 Y CB 0.801 39.277 38.460 0.027 0.000 1.289 129 Y HN 0.092 nan 8.280 nan 0.000 0.548 130 K N 2.176 122.694 120.400 0.196 0.000 2.258 130 K HA 0.538 4.858 4.320 -0.000 0.000 0.284 130 K C -1.608 175.075 176.600 0.138 0.000 1.051 130 K CA -0.304 56.067 56.287 0.141 0.000 0.923 130 K CB 0.464 33.020 32.500 0.094 0.000 1.046 130 K HN 0.480 nan 8.250 nan 0.000 0.474 131 V N 2.572 122.566 119.914 0.133 0.000 2.680 131 V HA 0.672 4.791 4.120 -0.000 0.000 0.309 131 V C 0.120 176.282 176.094 0.113 0.000 1.052 131 V CA -0.855 61.513 62.300 0.112 0.000 0.908 131 V CB 1.943 33.846 31.823 0.134 0.000 1.001 131 V HN 0.940 nan 8.190 nan 0.000 0.431 132 G N 1.629 110.490 108.800 0.101 0.000 2.662 132 G HA2 0.640 4.599 3.960 -0.000 0.000 0.302 132 G HA3 0.640 4.599 3.960 -0.000 0.000 0.302 132 G C -1.218 173.748 174.900 0.111 0.000 1.389 132 G CA -0.565 44.608 45.100 0.121 0.000 0.998 132 G HN 0.992 nan 8.290 nan 0.000 0.502 133 V N 1.089 121.080 119.914 0.128 0.000 2.513 133 V HA 0.809 4.929 4.120 -0.000 0.000 0.299 133 V C -0.706 175.486 176.094 0.163 0.000 1.035 133 V CA -0.784 61.588 62.300 0.119 0.000 0.889 133 V CB 1.626 33.507 31.823 0.097 0.000 0.988 133 V HN 0.535 nan 8.190 nan 0.000 0.440 134 V N 5.754 125.755 119.914 0.144 0.000 2.350 134 V HA 0.302 4.422 4.120 -0.000 0.000 0.276 134 V C 0.362 176.564 176.094 0.181 0.000 1.028 134 V CA -0.350 62.066 62.300 0.193 0.000 0.860 134 V CB 1.073 32.951 31.823 0.091 0.000 0.990 134 V HN 1.137 nan 8.190 nan 0.000 0.453 135 C N 5.649 125.086 119.300 0.228 0.000 2.227 135 C HA 0.407 4.867 4.460 -0.000 0.000 0.333 135 C C 1.527 176.601 174.990 0.141 0.000 1.145 135 C CA -0.016 59.104 59.018 0.170 0.000 1.643 135 C CB -0.694 27.171 27.740 0.208 0.000 2.185 135 C HN 1.007 nan 8.230 nan 0.000 0.497 136 S N 2.252 118.019 115.700 0.112 0.000 2.583 136 S HA 0.098 4.568 4.470 -0.000 0.000 0.239 136 S C 0.095 174.743 174.600 0.080 0.000 0.966 136 S CA -0.177 58.077 58.200 0.091 0.000 0.973 136 S CB -0.362 62.883 63.200 0.074 0.000 0.794 136 S HN 0.834 nan 8.310 nan 0.000 0.463 137 D N 3.170 123.624 120.400 0.090 0.000 2.470 137 D HA 0.113 4.752 4.640 -0.000 0.000 0.226 137 D C 1.341 177.709 176.300 0.113 0.000 1.196 137 D CA 0.237 54.303 54.000 0.110 0.000 0.979 137 D CB 0.923 41.792 40.800 0.115 0.000 1.059 137 D HN 0.490 nan 8.370 nan 0.000 0.515 138 T N -0.229 114.398 114.554 0.121 0.000 3.088 138 T HA -0.059 4.290 4.350 -0.000 0.000 0.259 138 T C 1.664 176.452 174.700 0.146 0.000 1.122 138 T CA -0.155 62.006 62.100 0.102 0.000 1.095 138 T CB -0.227 68.694 68.868 0.087 0.000 0.930 138 T HN 0.420 nan 8.240 nan 0.000 0.508 139 W N 3.531 124.835 121.300 0.006 0.000 2.480 139 W HA 0.204 4.864 4.660 -0.000 0.000 0.299 139 W C 1.149 177.672 176.519 0.008 0.000 1.187 139 W CA 0.348 57.697 57.345 0.006 0.000 1.347 139 W CB 0.339 29.802 29.460 0.004 0.000 1.121 139 W HN 0.246 nan 8.180 nan 0.000 0.533 140 R N -0.013 120.573 120.500 0.142 0.000 2.587 140 R HA 0.411 4.751 4.340 -0.000 0.000 0.283 140 R C -2.867 173.452 176.300 0.032 0.000 1.472 140 R CA -1.763 54.328 56.100 -0.015 0.000 1.578 140 R CB 0.125 30.448 30.300 0.038 0.000 1.130 140 R HN -0.153 nan 8.270 nan 0.000 0.602 141 P HA 0.092 nan 4.420 nan 0.000 0.265 141 P C 0.778 178.109 177.300 0.051 0.000 1.193 141 P CA 1.069 64.189 63.100 0.033 0.000 0.765 141 P CB 1.196 32.902 31.700 0.009 0.000 0.823 142 G N 1.795 110.652 108.800 0.094 0.000 2.545 142 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.195 142 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.195 142 G C 1.161 176.113 174.900 0.087 0.000 1.009 142 G CA 0.403 45.571 45.100 0.114 0.000 0.703 142 G HN 0.619 nan 8.290 nan 0.000 0.479 143 A N -0.009 122.857 122.820 0.076 0.000 1.902 143 A HA 0.183 4.503 4.320 -0.000 0.000 0.217 143 A C 1.973 179.584 177.584 0.045 0.000 1.181 143 A CA 2.293 54.368 52.037 0.065 0.000 0.623 143 A CB -0.644 18.407 19.000 0.084 0.000 0.818 143 A HN 1.265 nan 8.150 nan 0.000 0.443 144 Y N 0.523 120.778 120.300 -0.074 0.000 2.097 144 Y HA -0.288 4.262 4.550 -0.001 0.000 0.282 144 Y C 2.474 178.270 175.900 -0.173 0.000 1.152 144 Y CA 2.356 60.360 58.100 -0.161 0.000 1.136 144 Y CB -0.516 37.776 38.460 -0.279 0.000 0.975 144 Y HN 0.499 nan 8.280 nan 0.000 0.498 145 H N -0.177 118.750 119.070 -0.238 0.000 2.457 145 H HA -0.123 4.433 4.556 -0.000 0.000 0.294 145 H C 2.167 177.378 175.328 -0.194 0.000 1.064 145 H CA 1.519 57.394 56.048 -0.288 0.000 1.330 145 H CB -0.264 29.443 29.762 -0.092 0.000 1.395 145 H HN 0.568 nan 8.280 nan 0.000 0.541 146 Q N 0.687 120.476 119.800 -0.018 0.000 2.119 146 Q HA -0.087 4.252 4.340 -0.000 0.000 0.201 146 Q C 2.181 178.149 176.000 -0.053 0.000 0.972 146 Q CA 0.719 56.512 55.803 -0.017 0.000 0.847 146 Q CB 0.135 28.877 28.738 0.007 0.000 0.903 146 Q HN 0.391 nan 8.270 nan 0.000 0.433 147 L N -0.035 121.128 121.223 -0.101 0.000 2.109 147 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 147 L C 2.589 179.388 176.870 -0.118 0.000 1.086 147 L CA 0.496 55.283 54.840 -0.088 0.000 0.760 147 L CB -0.317 41.701 42.059 -0.068 0.000 0.910 147 L HN 0.086 nan 8.230 nan 0.000 0.437 148 R N 0.252 120.607 120.500 -0.242 0.000 2.080 148 R HA -0.234 4.106 4.340 -0.000 0.000 0.236 148 R C 2.117 178.364 176.300 -0.089 0.000 1.137 148 R CA 1.736 57.718 56.100 -0.195 0.000 0.943 148 R CB -0.997 29.143 30.300 -0.267 0.000 0.846 148 R HN 0.518 nan 8.270 nan 0.000 0.431 149 Q N 0.631 120.390 119.800 -0.070 0.000 2.077 149 Q HA -0.157 4.183 4.340 -0.000 0.000 0.206 149 Q C 2.085 178.072 176.000 -0.022 0.000 0.989 149 Q CA 1.676 57.456 55.803 -0.040 0.000 0.853 149 Q CB -0.145 28.577 28.738 -0.026 0.000 0.907 149 Q HN 0.353 nan 8.270 nan 0.000 0.418 150 L N -0.126 121.095 121.223 -0.003 0.000 2.179 150 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 150 L C 2.212 179.150 176.870 0.114 0.000 1.096 150 L CA 0.517 55.384 54.840 0.046 0.000 0.779 150 L CB 0.011 42.091 42.059 0.035 0.000 0.922 150 L HN 0.279 nan 8.230 nan 0.000 0.443 151 L N -1.471 119.797 121.223 0.076 0.000 2.515 151 L HA 0.030 4.370 4.340 -0.000 0.000 0.223 151 L C 1.763 178.682 176.870 0.082 0.000 1.079 151 L CA -0.070 54.859 54.840 0.149 0.000 0.857 151 L CB -0.135 41.978 42.059 0.090 0.000 1.050 151 L HN 0.098 nan 8.230 nan 0.000 0.476 152 D N 1.247 121.629 120.400 -0.030 0.000 2.149 152 D HA -0.194 4.446 4.640 -0.000 0.000 0.198 152 D C 2.011 178.136 176.300 -0.292 0.000 0.990 152 D CA 1.169 55.109 54.000 -0.100 0.000 0.839 152 D CB -0.088 40.663 40.800 -0.081 0.000 0.948 152 D HN 0.378 nan 8.370 nan 0.000 0.460 153 R N -0.336 119.934 120.500 -0.383 0.000 2.377 153 R HA -0.103 4.237 4.340 -0.000 0.000 0.207 153 R C 0.789 176.569 176.300 -0.867 0.000 1.075 153 R CA 0.965 56.688 56.100 -0.629 0.000 1.035 153 R CB -0.483 29.442 30.300 -0.625 0.000 0.857 153 R HN 0.270 nan 8.270 nan 0.000 0.475 154 Y N -0.565 119.567 120.300 -0.279 0.000 2.500 154 Y HA 0.242 4.791 4.550 -0.000 0.000 0.246 154 Y C 0.002 175.862 175.900 -0.066 0.000 1.146 154 Y CA -0.665 57.345 58.100 -0.149 0.000 1.230 154 Y CB 0.177 38.614 38.460 -0.039 0.000 1.214 154 Y HN 0.135 nan 8.280 nan 0.000 0.526 155 H N -0.860 118.279 119.070 0.115 0.000 2.820 155 H HA -0.179 4.377 4.556 -0.000 0.000 0.295 155 H C -0.065 175.335 175.328 0.120 0.000 1.187 155 H CA 0.788 56.892 56.048 0.093 0.000 1.144 155 H CB -1.924 27.881 29.762 0.073 0.000 1.354 155 H HN 0.337 nan 8.280 nan 0.000 0.395 156 I N 1.979 122.668 120.570 0.198 0.000 2.379 156 I HA 0.005 4.174 4.170 -0.000 0.000 0.290 156 I C 1.150 177.356 176.117 0.149 0.000 1.063 156 I CA 0.012 61.413 61.300 0.169 0.000 1.351 156 I CB 0.743 38.832 38.000 0.149 0.000 1.410 156 I HN 0.145 nan 8.210 nan 0.000 0.505 157 E N 6.699 126.994 120.200 0.159 0.000 2.558 157 E HA 0.051 4.401 4.350 -0.000 0.000 0.255 157 E C -1.256 175.440 176.600 0.160 0.000 0.968 157 E CA 0.056 56.557 56.400 0.169 0.000 0.939 157 E CB 0.627 30.447 29.700 0.200 0.000 0.921 157 E HN 0.326 nan 8.360 nan 0.000 0.477 158 V N 6.995 126.999 119.914 0.151 0.000 2.350 158 V HA 0.287 4.406 4.120 -0.000 0.000 0.285 158 V C -0.568 175.663 176.094 0.229 0.000 1.014 158 V CA -0.691 61.706 62.300 0.162 0.000 0.831 158 V CB 0.347 32.207 31.823 0.062 0.000 1.000 158 V HN 0.678 nan 8.190 nan 0.000 0.433 159 F N 4.099 124.099 119.950 0.083 0.000 2.394 159 F HA 0.858 5.384 4.527 -0.000 0.000 0.340 159 F C 0.594 176.403 175.800 0.016 0.000 1.105 159 F CA 0.464 58.458 58.000 -0.011 0.000 1.124 159 F CB 1.375 40.317 39.000 -0.096 0.000 1.145 159 F HN 0.636 nan 8.300 nan 0.000 0.505 160 G N 3.479 111.779 108.800 -0.833 0.000 2.506 160 G HA2 0.291 4.251 3.960 -0.000 0.000 0.292 160 G HA3 0.291 4.251 3.960 -0.000 0.000 0.292 160 G C -2.387 171.878 174.900 -1.057 0.000 1.425 160 G CA -0.975 43.711 45.100 -0.691 0.000 0.788 160 G HN 0.674 nan 8.290 nan 0.000 0.490 161 N N -0.192 118.063 118.700 -0.741 0.000 2.793 161 N HA 0.518 5.258 4.740 -0.000 0.000 0.251 161 N C -1.336 173.933 175.510 -0.402 0.000 1.308 161 N CA -0.087 52.610 53.050 -0.588 0.000 0.781 161 N CB 2.148 40.409 38.487 -0.377 0.000 1.439 161 N HN 0.474 nan 8.380 nan 0.000 0.562 162 P HA -0.112 nan 4.420 nan 0.000 0.229 162 P C 0.729 177.956 177.300 -0.121 0.000 1.150 162 P CA 1.258 64.231 63.100 -0.213 0.000 0.765 162 P CB 0.244 31.852 31.700 -0.153 0.000 0.783 163 Q N -1.456 118.261 119.800 -0.139 0.000 2.391 163 Q HA 0.059 4.398 4.340 -0.000 0.000 0.211 163 Q C 0.856 176.816 176.000 -0.067 0.000 0.908 163 Q CA 0.334 56.086 55.803 -0.084 0.000 0.920 163 Q CB -0.013 28.677 28.738 -0.080 0.000 1.056 163 Q HN 0.466 nan 8.270 nan 0.000 0.523 164 E N 1.898 122.049 120.200 -0.082 0.000 2.415 164 E HA -0.057 4.293 4.350 -0.000 0.000 0.263 164 E C 0.577 177.165 176.600 -0.020 0.000 0.995 164 E CA 0.478 56.851 56.400 -0.044 0.000 0.915 164 E CB 0.547 30.224 29.700 -0.038 0.000 0.951 164 E HN -0.191 nan 8.360 nan 0.000 0.449 165 K N 3.124 123.522 120.400 -0.004 0.000 2.360 165 K HA 0.045 4.365 4.320 -0.000 0.000 0.196 165 K C -0.430 176.184 176.600 0.023 0.000 1.049 165 K CA -0.012 56.280 56.287 0.008 0.000 1.049 165 K CB 0.572 33.074 32.500 0.005 0.000 0.881 165 K HN 0.586 nan 8.250 nan 0.000 0.542 166 D N 0.379 120.791 120.400 0.021 0.000 2.313 166 D HA 0.191 4.830 4.640 -0.000 0.000 0.239 166 D C 0.515 176.834 176.300 0.033 0.000 1.142 166 D CA -0.028 53.988 54.000 0.026 0.000 0.847 166 D CB 1.873 42.686 40.800 0.021 0.000 1.082 166 D HN 0.082 nan 8.370 nan 0.000 0.480 167 A N 5.205 128.047 122.820 0.037 0.000 1.872 167 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 167 A C 2.121 179.722 177.584 0.029 0.000 1.187 167 A CA 0.715 52.776 52.037 0.041 0.000 0.614 167 A CB -0.222 18.804 19.000 0.045 0.000 0.826 167 A HN 0.707 nan 8.150 nan 0.000 0.442 168 I N -0.103 120.478 120.570 0.018 0.000 2.226 168 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 168 I C 2.413 178.534 176.117 0.007 0.000 1.100 168 I CA 1.462 62.765 61.300 0.004 0.000 1.374 168 I CB -1.076 36.922 38.000 -0.004 0.000 1.057 168 I HN 0.325 nan 8.210 nan 0.000 0.413 169 K N 1.164 121.573 120.400 0.016 0.000 2.032 169 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 169 K C 2.242 178.864 176.600 0.037 0.000 1.048 169 K CA 1.232 57.532 56.287 0.021 0.000 0.927 169 K CB -0.410 32.105 32.500 0.025 0.000 0.712 169 K HN 0.274 nan 8.250 nan 0.000 0.441 170 L N 0.398 121.654 121.223 0.055 0.000 2.046 170 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 170 L C 2.384 179.308 176.870 0.090 0.000 1.077 170 L CA 1.410 56.313 54.840 0.105 0.000 0.747 170 L CB -0.393 41.723 42.059 0.096 0.000 0.896 170 L HN 0.188 nan 8.230 nan 0.000 0.432 171 A N -0.524 122.322 122.820 0.042 0.000 1.873 171 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 171 A C 2.320 179.880 177.584 -0.040 0.000 1.186 171 A CA 1.398 53.441 52.037 0.009 0.000 0.616 171 A CB -0.421 18.582 19.000 0.006 0.000 0.823 171 A HN 0.201 nan 8.150 nan 0.000 0.442 172 K N 0.069 120.448 120.400 -0.034 0.000 2.009 172 K HA -0.161 4.158 4.320 -0.000 0.000 0.210 172 K C 1.925 178.478 176.600 -0.078 0.000 1.049 172 K CA 1.909 58.167 56.287 -0.048 0.000 0.929 172 K CB -0.530 31.953 32.500 -0.029 0.000 0.714 172 K HN 0.684 nan 8.250 nan 0.000 0.440 173 E N -0.886 119.274 120.200 -0.066 0.000 2.049 173 E HA -0.192 4.158 4.350 -0.000 0.000 0.198 173 E C 2.004 178.361 176.600 -0.405 0.000 1.007 173 E CA 1.401 57.737 56.400 -0.106 0.000 0.809 173 E CB -0.301 29.420 29.700 0.034 0.000 0.749 173 E HN 0.482 nan 8.360 nan 0.000 0.450 174 G N 0.795 109.211 108.800 -0.639 0.000 2.402 174 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 174 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 174 G C 1.765 176.329 174.900 -0.561 0.000 1.162 174 G CA 0.795 45.115 45.100 -1.300 0.000 0.777 174 G HN 0.123 nan 8.290 nan 0.000 0.539 175 V N 1.469 121.229 119.914 -0.257 0.000 2.261 175 V HA -0.175 3.944 4.120 -0.000 0.000 0.246 175 V C 2.633 178.669 176.094 -0.097 0.000 1.047 175 V CA 2.225 64.452 62.300 -0.121 0.000 1.015 175 V CB -0.464 31.320 31.823 -0.066 0.000 0.642 175 V HN 0.276 nan 8.190 nan 0.000 0.446 176 D N -1.033 119.306 120.400 -0.102 0.000 2.106 176 D HA -0.241 4.399 4.640 -0.000 0.000 0.191 176 D C 1.911 178.179 176.300 -0.054 0.000 0.997 176 D CA 2.052 56.014 54.000 -0.063 0.000 0.834 176 D CB -0.458 40.313 40.800 -0.048 0.000 0.956 176 D HN 0.585 nan 8.370 nan 0.000 0.448 177 Y N 0.544 120.711 120.300 -0.222 0.000 2.030 177 Y HA -0.350 4.200 4.550 -0.000 0.000 0.274 177 Y C 2.820 178.660 175.900 -0.099 0.000 1.153 177 Y CA 3.154 61.154 58.100 -0.167 0.000 1.115 177 Y CB -0.776 37.529 38.460 -0.259 0.000 0.969 177 Y HN 0.023 nan 8.280 nan 0.000 0.488 178 F N 0.663 120.745 119.950 0.219 0.000 2.154 178 F HA -0.231 4.295 4.527 -0.000 0.000 0.301 178 F C 2.355 178.184 175.800 0.048 0.000 1.087 178 F CA 2.332 60.446 58.000 0.189 0.000 1.274 178 F CB -1.311 37.765 39.000 0.126 0.000 1.009 178 F HN 0.240 nan 8.300 nan 0.000 0.485 179 K N 0.142 120.541 120.400 -0.002 0.000 2.147 179 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 179 K C 2.380 178.953 176.600 -0.045 0.000 1.049 179 K CA 1.281 57.557 56.287 -0.019 0.000 0.936 179 K CB -0.400 32.087 32.500 -0.023 0.000 0.722 179 K HN 0.485 nan 8.250 nan 0.000 0.446 180 S N 1.215 116.857 115.700 -0.098 0.000 2.359 180 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 180 S C 1.327 175.857 174.600 -0.116 0.000 1.035 180 S CA 1.306 59.423 58.200 -0.139 0.000 1.018 180 S CB -0.093 62.953 63.200 -0.257 0.000 0.876 180 S HN 0.352 nan 8.310 nan 0.000 0.448 181 K N 0.845 121.176 120.400 -0.114 0.000 2.589 181 K HA 0.114 4.433 4.320 -0.000 0.000 0.192 181 K C 0.935 177.531 176.600 -0.006 0.000 1.029 181 K CA 0.488 56.745 56.287 -0.050 0.000 1.031 181 K CB -0.298 32.206 32.500 0.006 0.000 0.821 181 K HN 0.465 nan 8.250 nan 0.000 0.502 182 G N 2.019 110.813 108.800 -0.010 0.000 2.248 182 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.263 182 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.263 182 G C 0.136 175.050 174.900 0.023 0.000 1.082 182 G CA 0.195 45.296 45.100 0.003 0.000 0.863 182 G HN 0.229 nan 8.290 nan 0.000 0.495 183 V N -2.636 117.298 119.914 0.033 0.000 2.649 183 V HA 0.510 4.630 4.120 -0.000 0.000 0.292 183 V C 1.203 177.321 176.094 0.041 0.000 1.055 183 V CA 0.070 62.400 62.300 0.050 0.000 1.023 183 V CB 1.511 33.371 31.823 0.061 0.000 0.992 183 V HN 0.160 nan 8.190 nan 0.000 0.480 184 D N 2.719 123.159 120.400 0.068 0.000 2.144 184 D HA 0.094 4.734 4.640 -0.000 0.000 0.200 184 D C 0.554 176.845 176.300 -0.015 0.000 0.978 184 D CA 1.767 55.812 54.000 0.076 0.000 0.833 184 D CB 0.392 41.340 40.800 0.248 0.000 0.961 184 D HN 0.581 nan 8.370 nan 0.000 0.470 185 I N 1.051 121.592 120.570 -0.048 0.000 2.498 185 I HA 0.316 4.486 4.170 -0.000 0.000 0.290 185 I C -0.605 175.484 176.117 -0.047 0.000 1.032 185 I CA -0.630 60.584 61.300 -0.143 0.000 1.073 185 I CB 2.705 40.492 38.000 -0.355 0.000 1.251 185 I HN -0.298 nan 8.210 nan 0.000 0.426 186 I N 6.675 127.224 120.570 -0.035 0.000 2.389 186 I HA 0.444 4.614 4.170 -0.000 0.000 0.288 186 I C -0.540 175.589 176.117 0.021 0.000 0.999 186 I CA -0.496 60.810 61.300 0.010 0.000 1.129 186 I CB 1.849 39.857 38.000 0.013 0.000 1.288 186 I HN 0.353 nan 8.210 nan 0.000 0.444 187 I N 6.799 127.397 120.570 0.047 0.000 2.339 187 I HA 0.322 4.491 4.170 -0.000 0.000 0.290 187 I C -0.419 175.733 176.117 0.058 0.000 0.994 187 I CA -0.747 60.587 61.300 0.057 0.000 1.191 187 I CB 1.690 39.732 38.000 0.071 0.000 1.343 187 I HN 0.202 nan 8.210 nan 0.000 0.458 188 V N 4.985 124.930 119.914 0.051 0.000 2.370 188 V HA 0.202 4.322 4.120 -0.000 0.000 0.283 188 V C -0.342 175.781 176.094 0.049 0.000 1.023 188 V CA -0.522 61.809 62.300 0.051 0.000 0.857 188 V CB 1.637 33.482 31.823 0.038 0.000 0.985 188 V HN 0.622 nan 8.190 nan 0.000 0.443 189 D N 3.971 124.407 120.400 0.059 0.000 2.347 189 D HA 0.380 5.020 4.640 -0.000 0.000 0.235 189 D C 0.504 176.836 176.300 0.052 0.000 1.149 189 D CA -0.054 53.977 54.000 0.050 0.000 0.850 189 D CB 1.078 41.913 40.800 0.058 0.000 1.061 189 D HN 0.709 nan 8.370 nan 0.000 0.487 190 T N 0.578 115.152 114.554 0.034 0.000 2.847 190 T HA 0.662 5.011 4.350 -0.000 0.000 0.279 190 T C 0.511 175.233 174.700 0.036 0.000 0.984 190 T CA -1.021 61.097 62.100 0.031 0.000 0.988 190 T CB 1.296 70.171 68.868 0.011 0.000 1.040 190 T HN 0.387 nan 8.240 nan 0.000 0.528 191 A N 0.835 123.681 122.820 0.042 0.000 2.477 191 A HA 0.585 4.904 4.320 -0.000 0.000 0.246 191 A C 1.066 178.630 177.584 -0.034 0.000 1.078 191 A CA -0.156 51.927 52.037 0.076 0.000 0.770 191 A CB -0.630 18.441 19.000 0.118 0.000 1.011 191 A HN 1.176 nan 8.150 nan 0.000 0.494 192 G N 0.482 109.270 108.800 -0.019 0.000 2.525 192 G HA2 0.500 4.459 3.960 -0.000 0.000 0.276 192 G HA3 0.500 4.459 3.960 -0.000 0.000 0.276 192 G C 0.015 174.407 174.900 -0.848 0.000 1.388 192 G CA -0.220 44.725 45.100 -0.259 0.000 1.050 192 G HN 0.949 nan 8.290 nan 0.000 0.520 193 R N -4.549 115.306 120.500 -1.076 0.000 2.692 193 R HA 0.489 4.829 4.340 -0.000 0.000 0.269 193 R C 1.210 176.950 176.300 -0.934 0.000 1.030 193 R CA 0.481 55.785 56.100 -1.326 0.000 0.882 193 R CB -0.114 29.809 30.300 -0.628 0.000 1.250 193 R HN 0.734 nan 8.270 nan 0.000 0.465 194 H N 1.957 120.682 119.070 -0.575 0.000 2.352 194 H HA 0.041 4.597 4.556 -0.000 0.000 0.299 194 H C 0.222 175.496 175.328 -0.090 0.000 1.097 194 H CA 2.132 58.145 56.048 -0.059 0.000 1.311 194 H CB -0.310 29.544 29.762 0.153 0.000 1.377 194 H HN 0.540 nan 8.280 nan 0.000 0.504 195 K N -0.798 119.522 120.400 -0.134 0.000 2.495 195 K HA 0.452 4.772 4.320 -0.000 0.000 0.268 195 K C -1.368 175.161 176.600 -0.118 0.000 1.008 195 K CA -0.670 55.560 56.287 -0.095 0.000 0.882 195 K CB 2.103 34.576 32.500 -0.045 0.000 1.443 195 K HN 0.226 nan 8.250 nan 0.000 0.447 196 E N 1.889 122.037 120.200 -0.087 0.000 1.893 196 E HA 0.047 4.397 4.350 -0.000 0.000 0.269 196 E C -1.234 175.335 176.600 -0.053 0.000 1.129 196 E CA -0.248 56.105 56.400 -0.079 0.000 0.904 196 E CB 0.184 29.845 29.700 -0.067 0.000 1.077 196 E HN 0.544 nan 8.360 nan 0.000 0.407 197 D N 2.104 122.469 120.400 -0.059 0.000 2.687 197 D HA 0.271 4.910 4.640 -0.000 0.000 0.264 197 D C 1.071 177.350 176.300 -0.035 0.000 1.091 197 D CA -0.436 53.540 54.000 -0.040 0.000 1.123 197 D CB 0.256 41.033 40.800 -0.039 0.000 1.407 197 D HN 0.131 nan 8.370 nan 0.000 0.591 198 K N -0.146 120.240 120.400 -0.025 0.000 2.113 198 K HA -0.033 4.286 4.320 -0.000 0.000 0.208 198 K C 2.002 178.586 176.600 -0.027 0.000 1.047 198 K CA 2.312 58.586 56.287 -0.021 0.000 0.928 198 K CB -1.520 30.971 32.500 -0.015 0.000 0.716 198 K HN 0.582 nan 8.250 nan 0.000 0.446 199 A N 0.676 123.475 122.820 -0.035 0.000 1.858 199 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 199 A C 2.428 179.975 177.584 -0.061 0.000 1.190 199 A CA 1.597 53.609 52.037 -0.043 0.000 0.617 199 A CB -0.499 18.473 19.000 -0.048 0.000 0.827 199 A HN 0.555 nan 8.150 nan 0.000 0.443 200 L N 0.464 121.637 121.223 -0.083 0.000 1.955 200 L HA -0.207 4.132 4.340 -0.000 0.000 0.213 200 L C 2.592 179.436 176.870 -0.042 0.000 1.072 200 L CA 2.328 57.112 54.840 -0.093 0.000 0.755 200 L CB -0.388 41.602 42.059 -0.114 0.000 0.888 200 L HN 0.638 nan 8.230 nan 0.000 0.432 201 I N -1.318 119.242 120.570 -0.018 0.000 2.361 201 I HA -0.096 4.073 4.170 -0.000 0.000 0.251 201 I C 1.664 177.777 176.117 -0.007 0.000 1.133 201 I CA 0.809 62.115 61.300 0.010 0.000 1.413 201 I CB -1.806 36.204 38.000 0.016 0.000 1.073 201 I HN 0.297 nan 8.210 nan 0.000 0.424 205 K N 1.150 121.543 120.400 -0.012 0.000 2.025 205 K HA 0.008 4.328 4.320 -0.000 0.000 0.207 205 K C 1.846 178.429 176.600 -0.029 0.000 1.049 205 K CA 2.334 58.606 56.287 -0.025 0.000 0.933 205 K CB -0.173 32.309 32.500 -0.029 0.000 0.714 205 K HN 0.537 nan 8.250 nan 0.000 0.438 206 Q N 0.694 120.479 119.800 -0.025 0.000 2.014 206 Q HA -0.183 4.156 4.340 -0.000 0.000 0.207 206 Q C 2.158 178.131 176.000 -0.045 0.000 0.993 206 Q CA 1.777 57.562 55.803 -0.030 0.000 0.850 206 Q CB -0.176 28.550 28.738 -0.021 0.000 0.916 206 Q HN 0.314 nan 8.270 nan 0.000 0.417 207 I N -0.224 120.324 120.570 -0.037 0.000 2.179 207 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 207 I C 2.536 178.608 176.117 -0.075 0.000 1.088 207 I CA 0.929 62.201 61.300 -0.046 0.000 1.357 207 I CB -0.465 37.522 38.000 -0.022 0.000 1.051 207 I HN 0.202 nan 8.210 nan 0.000 0.409 208 S N 1.115 116.783 115.700 -0.055 0.000 2.383 208 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 208 S C 1.718 176.245 174.600 -0.122 0.000 1.030 208 S CA 1.634 59.797 58.200 -0.060 0.000 1.002 208 S CB -0.298 62.887 63.200 -0.024 0.000 0.829 208 S HN 0.420 nan 8.310 nan 0.000 0.467 209 N N 0.625 119.257 118.700 -0.113 0.000 2.459 209 N HA 0.013 4.753 4.740 -0.000 0.000 0.181 209 N C 1.477 176.772 175.510 -0.359 0.000 1.046 209 N CA 0.744 53.712 53.050 -0.137 0.000 0.904 209 N CB -0.219 38.243 38.487 -0.041 0.000 0.964 209 N HN 0.294 nan 8.380 nan 0.000 0.444 210 V N 1.202 120.924 119.914 -0.321 0.000 2.685 210 V HA 0.026 4.145 4.120 -0.000 0.000 0.244 210 V C 1.934 177.767 176.094 -0.434 0.000 1.054 210 V CA 0.834 62.945 62.300 -0.314 0.000 1.076 210 V CB -0.116 31.622 31.823 -0.142 0.000 0.725 210 V HN 0.299 nan 8.190 nan 0.000 0.467 211 I N -2.893 117.462 120.570 -0.357 0.000 3.968 211 I HA 0.296 4.465 4.170 -0.000 0.000 0.328 211 I C 0.477 176.511 176.117 -0.139 0.000 1.290 211 I CA -0.164 61.014 61.300 -0.204 0.000 1.163 211 I CB -0.570 37.381 38.000 -0.082 0.000 1.024 211 I HN 0.374 nan 8.210 nan 0.000 0.413 212 H N 1.578 120.649 119.070 0.002 0.000 2.631 212 H HA -0.080 4.476 4.556 -0.000 0.000 0.322 212 H C -2.386 172.951 175.328 0.014 0.000 1.035 212 H CA -0.324 55.725 56.048 0.002 0.000 1.070 212 H CB -1.468 28.294 29.762 0.000 0.000 1.622 212 H HN 0.403 nan 8.280 nan 0.000 0.373 213 P HA -0.035 nan 4.420 nan 0.000 0.271 213 P C 1.045 178.405 177.300 0.099 0.000 1.218 213 P CA -0.199 62.951 63.100 0.083 0.000 0.780 213 P CB 0.693 32.429 31.700 0.059 0.000 0.901 214 H N 1.914 121.002 119.070 0.030 0.000 2.456 214 H HA -0.040 4.516 4.556 -0.000 0.000 0.296 214 H C -0.028 175.315 175.328 0.026 0.000 1.079 214 H CA 1.400 57.460 56.048 0.021 0.000 1.322 214 H CB 0.617 30.383 29.762 0.006 0.000 1.388 214 H HN 0.536 nan 8.280 nan 0.000 0.538 215 E N -0.621 119.629 120.200 0.083 0.000 2.390 215 E HA 0.385 4.734 4.350 -0.000 0.000 0.280 215 E C -1.897 174.759 176.600 0.094 0.000 0.992 215 E CA -0.644 55.791 56.400 0.059 0.000 0.790 215 E CB 2.311 32.120 29.700 0.180 0.000 1.248 215 E HN -0.044 nan 8.360 nan 0.000 0.447 216 V N 4.763 124.741 119.914 0.108 0.000 2.407 216 V HA 0.437 4.557 4.120 -0.000 0.000 0.291 216 V C -0.371 175.887 176.094 0.272 0.000 1.018 216 V CA -0.577 61.829 62.300 0.176 0.000 0.842 216 V CB 1.290 33.224 31.823 0.185 0.000 0.996 216 V HN 0.543 nan 8.190 nan 0.000 0.426 217 I N 5.823 126.485 120.570 0.152 0.000 2.339 217 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 217 I C -0.462 175.564 176.117 -0.152 0.000 0.994 217 I CA -0.682 60.648 61.300 0.050 0.000 1.191 217 I CB 1.707 39.734 38.000 0.045 0.000 1.343 217 I HN 0.420 nan 8.210 nan 0.000 0.458 218 L N 8.368 129.306 121.223 -0.474 0.000 2.305 218 L HA 0.423 4.763 4.340 -0.000 0.000 0.281 218 L C -0.439 176.213 176.870 -0.364 0.000 1.085 218 L CA -0.054 54.371 54.840 -0.692 0.000 0.813 218 L CB 1.440 42.627 42.059 -1.454 0.000 1.157 218 L HN 0.335 nan 8.230 nan 0.000 0.436 219 V N 7.017 126.774 119.914 -0.261 0.000 2.370 219 V HA 0.418 4.538 4.120 -0.000 0.000 0.279 219 V C 0.263 176.255 176.094 -0.170 0.000 1.029 219 V CA -0.345 61.851 62.300 -0.173 0.000 0.870 219 V CB 0.994 32.746 31.823 -0.119 0.000 0.984 219 V HN 0.608 nan 8.190 nan 0.000 0.451 220 I N 3.484 123.962 120.570 -0.154 0.000 2.404 220 I HA 0.331 4.501 4.170 -0.000 0.000 0.293 220 I C -0.265 175.793 176.117 -0.099 0.000 0.992 220 I CA -0.588 60.631 61.300 -0.134 0.000 1.149 220 I CB 1.990 39.902 38.000 -0.145 0.000 1.315 220 I HN 0.545 nan 8.210 nan 0.000 0.446 221 D N 5.061 125.414 120.400 -0.077 0.000 2.344 221 D HA 0.088 4.727 4.640 -0.000 0.000 0.253 221 D C 1.262 177.531 176.300 -0.051 0.000 1.255 221 D CA -0.022 53.946 54.000 -0.054 0.000 0.894 221 D CB 1.529 42.306 40.800 -0.039 0.000 1.067 221 D HN 0.715 nan 8.370 nan 0.000 0.492 222 G N 2.701 111.470 108.800 -0.052 0.000 2.498 222 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 222 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 222 G C 1.395 176.280 174.900 -0.025 0.000 1.119 222 G CA 1.221 46.292 45.100 -0.049 0.000 0.766 222 G HN 0.612 nan 8.290 nan 0.000 0.552 223 T N -0.430 114.114 114.554 -0.017 0.000 3.072 223 T HA 0.001 4.351 4.350 -0.000 0.000 0.266 223 T C 2.300 176.997 174.700 -0.005 0.000 1.127 223 T CA 0.805 62.901 62.100 -0.005 0.000 1.107 223 T CB -0.317 68.550 68.868 -0.001 0.000 0.910 223 T HN 0.561 nan 8.240 nan 0.000 0.513 224 I N -1.161 119.402 120.570 -0.012 0.000 3.291 224 I HA 0.374 4.544 4.170 -0.000 0.000 0.279 224 I C 1.604 177.719 176.117 -0.003 0.000 1.294 224 I CA 0.242 61.537 61.300 -0.008 0.000 1.428 224 I CB -1.285 36.707 38.000 -0.014 0.000 1.070 224 I HN 0.415 nan 8.210 nan 0.000 0.478 225 G N 3.071 111.868 108.800 -0.005 0.000 2.611 225 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.301 225 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.301 225 G C 0.701 175.604 174.900 0.005 0.000 1.233 225 G CA 0.865 45.966 45.100 0.002 0.000 0.993 225 G HN 0.779 nan 8.290 nan 0.000 0.553 226 Q N 0.417 120.225 119.800 0.014 0.000 2.508 226 Q HA 0.010 4.350 4.340 -0.000 0.000 0.214 226 Q C 2.136 178.161 176.000 0.042 0.000 0.979 226 Q CA 1.864 57.680 55.803 0.023 0.000 0.911 226 Q CB -0.241 28.505 28.738 0.012 0.000 0.969 226 Q HN 0.815 nan 8.270 nan 0.000 0.504 227 Q N 0.146 119.964 119.800 0.030 0.000 2.488 227 Q HA 0.046 4.385 4.340 -0.000 0.000 0.211 227 Q C 1.905 177.928 176.000 0.038 0.000 0.967 227 Q CA 0.682 56.507 55.803 0.037 0.000 0.926 227 Q CB 0.037 28.786 28.738 0.018 0.000 0.992 227 Q HN 0.588 nan 8.270 nan 0.000 0.506 228 A N 0.395 123.230 122.820 0.025 0.000 2.019 228 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 228 A C 1.771 179.365 177.584 0.016 0.000 1.164 228 A CA 0.918 52.952 52.037 -0.005 0.000 0.644 228 A CB -0.606 18.372 19.000 -0.036 0.000 0.805 228 A HN 0.515 nan 8.150 nan 0.000 0.449 229 Y N 1.406 121.678 120.300 -0.046 0.000 2.070 229 Y HA -0.280 4.269 4.550 -0.001 0.000 0.280 229 Y C 2.268 178.155 175.900 -0.023 0.000 1.148 229 Y CA 2.360 60.436 58.100 -0.039 0.000 1.125 229 Y CB -0.256 38.182 38.460 -0.036 0.000 0.975 229 Y HN 0.323 nan 8.280 nan 0.000 0.492 230 N N 0.295 119.080 118.700 0.142 0.000 2.223 230 N HA -0.180 4.560 4.740 -0.000 0.000 0.185 230 N C 1.734 177.214 175.510 -0.049 0.000 1.016 230 N CA 1.667 54.743 53.050 0.044 0.000 0.863 230 N CB -0.344 38.209 38.487 0.110 0.000 0.983 230 N HN 0.625 nan 8.380 nan 0.000 0.429 231 Q N 0.290 120.066 119.800 -0.039 0.000 2.046 231 Q HA 0.029 4.369 4.340 -0.000 0.000 0.200 231 Q C 2.089 178.061 176.000 -0.047 0.000 0.975 231 Q CA 1.468 57.243 55.803 -0.046 0.000 0.836 231 Q CB -0.139 28.565 28.738 -0.057 0.000 0.896 231 Q HN 0.364 nan 8.270 nan 0.000 0.428 232 A N 1.031 123.798 122.820 -0.089 0.000 1.930 232 A HA -0.134 4.185 4.320 -0.000 0.000 0.217 232 A C 2.014 179.561 177.584 -0.063 0.000 1.175 232 A CA 0.777 52.784 52.037 -0.051 0.000 0.627 232 A CB -0.612 18.324 19.000 -0.106 0.000 0.815 232 A HN 0.349 nan 8.150 nan 0.000 0.443 233 L N -0.687 120.395 121.223 -0.235 0.000 2.017 233 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 233 L C 2.923 179.725 176.870 -0.113 0.000 1.073 233 L CA 1.620 56.305 54.840 -0.257 0.000 0.745 233 L CB -0.609 41.194 42.059 -0.428 0.000 0.894 233 L HN 0.440 nan 8.230 nan 0.000 0.432 234 A N -0.415 122.368 122.820 -0.062 0.000 1.933 234 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 234 A C 2.075 179.662 177.584 0.006 0.000 1.175 234 A CA 1.851 53.875 52.037 -0.022 0.000 0.628 234 A CB -0.874 18.125 19.000 -0.002 0.000 0.814 234 A HN 0.566 nan 8.150 nan 0.000 0.444 235 F N 0.556 120.447 119.950 -0.098 0.000 2.128 235 F HA -0.042 4.485 4.527 -0.000 0.000 0.295 235 F C 2.083 177.834 175.800 -0.082 0.000 1.100 235 F CA 2.022 59.971 58.000 -0.085 0.000 1.260 235 F CB -0.206 38.741 39.000 -0.087 0.000 1.009 235 F HN 0.168 nan 8.300 nan 0.000 0.476 236 K N 0.431 120.684 120.400 -0.245 0.000 2.147 236 K HA -0.203 4.117 4.320 -0.000 0.000 0.205 236 K C 1.905 178.343 176.600 -0.270 0.000 1.049 236 K CA 1.828 57.924 56.287 -0.319 0.000 0.936 236 K CB -0.223 32.201 32.500 -0.126 0.000 0.722 236 K HN 0.429 nan 8.250 nan 0.000 0.446 237 E N -0.409 119.677 120.200 -0.190 0.000 2.150 237 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 237 E C 1.357 177.860 176.600 -0.162 0.000 0.985 237 E CA 0.960 57.274 56.400 -0.143 0.000 0.814 237 E CB 0.056 29.698 29.700 -0.096 0.000 0.752 237 E HN 0.377 nan 8.360 nan 0.000 0.466 238 A N 0.492 123.185 122.820 -0.213 0.000 2.307 238 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 238 A C 0.621 178.061 177.584 -0.240 0.000 1.228 238 A CA 0.324 52.249 52.037 -0.187 0.000 0.857 238 A CB 0.501 19.416 19.000 -0.141 0.000 0.897 238 A HN 0.087 nan 8.150 nan 0.000 0.495 239 T N -0.968 113.398 114.554 -0.313 0.000 3.291 239 T HA 0.403 4.752 4.350 -0.000 0.000 0.344 239 T C -2.648 171.899 174.700 -0.255 0.000 1.293 239 T CA -0.495 61.427 62.100 -0.298 0.000 1.108 239 T CB 1.818 70.431 68.868 -0.424 0.000 1.231 239 T HN -0.040 nan 8.240 nan 0.000 0.474 240 P HA 0.206 nan 4.420 nan 0.000 0.231 240 P C 0.833 178.057 177.300 -0.127 0.000 1.168 240 P CA 0.426 63.448 63.100 -0.130 0.000 0.779 240 P CB -0.069 31.573 31.700 -0.097 0.000 0.844 241 I N -3.241 117.246 120.570 -0.139 0.000 3.266 241 I HA 0.588 4.758 4.170 -0.000 0.000 0.346 241 I C -0.094 175.976 176.117 -0.079 0.000 1.458 241 I CA -0.983 60.248 61.300 -0.115 0.000 0.997 241 I CB 0.680 38.608 38.000 -0.121 0.000 1.733 241 I HN -0.296 nan 8.210 nan 0.000 0.507 242 G N 1.252 109.993 108.800 -0.099 0.000 2.356 242 G HA2 0.637 4.596 3.960 -0.000 0.000 0.322 242 G HA3 0.637 4.596 3.960 -0.000 0.000 0.322 242 G C -0.484 174.502 174.900 0.144 0.000 1.125 242 G CA -0.317 44.783 45.100 -0.000 0.000 0.885 242 G HN 0.513 nan 8.290 nan 0.000 0.467 243 S N 0.956 116.810 115.700 0.256 0.000 2.632 243 S HA 0.785 5.255 4.470 -0.000 0.000 0.289 243 S C -0.784 173.883 174.600 0.112 0.000 1.115 243 S CA -0.920 57.372 58.200 0.154 0.000 0.889 243 S CB 1.963 65.222 63.200 0.097 0.000 1.116 243 S HN 0.427 nan 8.310 nan 0.000 0.486 244 I N 1.146 121.727 120.570 0.018 0.000 2.569 244 I HA 0.513 4.682 4.170 -0.000 0.000 0.296 244 I C -0.789 175.286 176.117 -0.071 0.000 1.028 244 I CA -0.977 60.277 61.300 -0.076 0.000 1.082 244 I CB 1.580 39.517 38.000 -0.106 0.000 1.264 244 I HN 0.730 nan 8.210 nan 0.000 0.429 245 I N 4.974 125.490 120.570 -0.089 0.000 2.389 245 I HA 0.345 4.515 4.170 -0.000 0.000 0.288 245 I C -0.488 175.557 176.117 -0.119 0.000 0.999 245 I CA -0.770 60.491 61.300 -0.065 0.000 1.129 245 I CB 2.179 40.170 38.000 -0.014 0.000 1.288 245 I HN 0.136 nan 8.210 nan 0.000 0.444 246 V N 5.374 125.196 119.914 -0.152 0.000 2.370 246 V HA 0.397 4.517 4.120 -0.000 0.000 0.279 246 V C 0.516 176.546 176.094 -0.107 0.000 1.029 246 V CA -0.426 61.781 62.300 -0.154 0.000 0.870 246 V CB 1.356 33.048 31.823 -0.218 0.000 0.984 246 V HN 0.858 nan 8.190 nan 0.000 0.451 247 T N 1.091 115.597 114.554 -0.080 0.000 2.937 247 T HA 0.541 4.890 4.350 -0.000 0.000 0.283 247 T C 0.152 174.831 174.700 -0.035 0.000 1.012 247 T CA -0.765 61.304 62.100 -0.051 0.000 0.997 247 T CB 1.090 69.929 68.868 -0.047 0.000 1.136 247 T HN 0.644 nan 8.240 nan 0.000 0.551 248 K N 0.001 120.391 120.400 -0.016 0.000 3.117 248 K HA -0.128 4.192 4.320 -0.000 0.000 0.269 248 K C 0.838 177.442 176.600 0.006 0.000 1.098 248 K CA 0.445 56.730 56.287 -0.004 0.000 0.785 248 K CB -1.909 30.586 32.500 -0.009 0.000 1.242 248 K HN 0.578 nan 8.250 nan 0.000 0.491 249 L N 0.882 122.115 121.223 0.017 0.000 2.418 249 L HA -0.048 4.292 4.340 -0.000 0.000 0.218 249 L C 0.969 177.873 176.870 0.056 0.000 1.125 249 L CA 0.389 55.253 54.840 0.040 0.000 0.835 249 L CB -0.320 41.778 42.059 0.064 0.000 0.953 249 L HN 0.310 nan 8.230 nan 0.000 0.454 250 D N 0.770 121.198 120.400 0.047 0.000 2.450 250 D HA 0.029 4.669 4.640 -0.000 0.000 0.247 250 D C 1.231 177.552 176.300 0.035 0.000 1.162 250 D CA 0.721 54.748 54.000 0.044 0.000 0.879 250 D CB 0.981 41.803 40.800 0.037 0.000 1.163 250 D HN 0.208 nan 8.370 nan 0.000 0.472 251 G N 2.076 110.897 108.800 0.035 0.000 2.205 251 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.269 251 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.269 251 G C 0.498 175.416 174.900 0.029 0.000 0.977 251 G CA 0.696 45.813 45.100 0.029 0.000 0.652 251 G HN 0.836 nan 8.290 nan 0.000 0.539 252 S N 0.183 115.904 115.700 0.034 0.000 2.531 252 S HA 0.610 5.080 4.470 -0.000 0.000 0.279 252 S C 1.642 176.263 174.600 0.035 0.000 1.305 252 S CA 0.706 58.924 58.200 0.030 0.000 1.058 252 S CB 1.037 64.254 63.200 0.028 0.000 0.899 252 S HN 1.390 nan 8.310 nan 0.000 0.493 253 A N 5.148 127.985 122.820 0.028 0.000 1.970 253 A HA 0.109 4.429 4.320 -0.000 0.000 0.216 253 A C 1.712 179.317 177.584 0.034 0.000 1.170 253 A CA 0.805 52.861 52.037 0.030 0.000 0.645 253 A CB -0.096 18.919 19.000 0.024 0.000 0.816 253 A HN 0.861 nan 8.150 nan 0.000 0.447 254 K N -0.505 119.912 120.400 0.029 0.000 2.358 254 K HA 0.165 4.484 4.320 -0.000 0.000 0.200 254 K C 1.712 178.328 176.600 0.026 0.000 1.030 254 K CA 0.363 56.666 56.287 0.028 0.000 1.097 254 K CB 0.277 32.788 32.500 0.018 0.000 0.862 254 K HN 0.348 nan 8.250 nan 0.000 0.534 255 G N 1.794 110.613 108.800 0.032 0.000 2.476 255 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 255 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 255 G C 1.487 176.408 174.900 0.034 0.000 1.164 255 G CA 1.247 46.363 45.100 0.027 0.000 0.768 255 G HN 0.398 nan 8.290 nan 0.000 0.560 256 G N 0.896 109.742 108.800 0.077 0.000 2.513 256 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.219 256 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.219 256 G C 1.813 176.751 174.900 0.063 0.000 1.160 256 G CA 1.488 46.650 45.100 0.103 0.000 0.767 256 G HN 0.678 nan 8.290 nan 0.000 0.571 257 G N 0.802 109.631 108.800 0.049 0.000 2.432 257 G HA2 0.082 4.041 3.960 -0.000 0.000 0.219 257 G HA3 0.082 4.041 3.960 -0.000 0.000 0.219 257 G C 1.993 176.889 174.900 -0.006 0.000 1.135 257 G CA 1.500 46.619 45.100 0.033 0.000 0.767 257 G HN 0.700 nan 8.290 nan 0.000 0.550 258 A N 0.470 123.276 122.820 -0.023 0.000 1.897 258 A HA 0.211 4.531 4.320 -0.000 0.000 0.215 258 A C 2.413 179.930 177.584 -0.111 0.000 1.181 258 A CA 0.964 52.968 52.037 -0.056 0.000 0.620 258 A CB -0.333 18.631 19.000 -0.061 0.000 0.821 258 A HN 0.330 nan 8.150 nan 0.000 0.443 259 L N 0.472 121.609 121.223 -0.143 0.000 2.017 259 L HA -0.202 4.137 4.340 -0.000 0.000 0.208 259 L C 3.077 179.812 176.870 -0.225 0.000 1.073 259 L CA 1.783 56.477 54.840 -0.243 0.000 0.745 259 L CB -0.575 41.316 42.059 -0.281 0.000 0.894 259 L HN 0.614 nan 8.230 nan 0.000 0.432 260 S N 0.011 115.583 115.700 -0.213 0.000 2.383 260 S HA -0.125 4.344 4.470 -0.000 0.000 0.227 260 S C 2.188 176.638 174.600 -0.250 0.000 1.026 260 S CA 0.732 58.691 58.200 -0.402 0.000 0.981 260 S CB -0.419 62.477 63.200 -0.508 0.000 0.818 260 S HN 0.334 nan 8.310 nan 0.000 0.472 261 A N 1.776 124.534 122.820 -0.105 0.000 1.883 261 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 261 A C 2.455 180.071 177.584 0.053 0.000 1.186 261 A CA 2.026 54.084 52.037 0.034 0.000 0.624 261 A CB -1.294 17.743 19.000 0.061 0.000 0.822 261 A HN 0.503 nan 8.150 nan 0.000 0.444 262 V N -0.276 119.599 119.914 -0.065 0.000 2.307 262 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 262 V C 3.024 179.060 176.094 -0.098 0.000 1.045 262 V CA 1.863 64.103 62.300 -0.101 0.000 1.024 262 V CB -1.319 30.413 31.823 -0.152 0.000 0.651 262 V HN 0.616 nan 8.190 nan 0.000 0.449 263 A N 0.189 122.931 122.820 -0.129 0.000 2.019 263 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 263 A C 2.171 179.711 177.584 -0.073 0.000 1.164 263 A CA 1.604 53.575 52.037 -0.110 0.000 0.644 263 A CB -0.611 18.302 19.000 -0.145 0.000 0.805 263 A HN 0.609 nan 8.150 nan 0.000 0.449 264 A N -1.719 121.073 122.820 -0.046 0.000 2.258 264 A HA 0.222 4.541 4.320 -0.000 0.000 0.206 264 A C 1.664 179.336 177.584 0.146 0.000 1.222 264 A CA 1.511 53.580 52.037 0.055 0.000 0.822 264 A CB -0.615 18.438 19.000 0.089 0.000 0.804 264 A HN 0.344 nan 8.150 nan 0.000 0.483 265 T N -2.914 111.652 114.554 0.020 0.000 2.958 265 T HA 0.393 4.743 4.350 -0.000 0.000 0.256 265 T C 1.450 176.117 174.700 -0.054 0.000 0.983 265 T CA 1.174 63.228 62.100 -0.076 0.000 0.924 265 T CB 0.129 68.856 68.868 -0.236 0.000 1.136 265 T HN 1.276 nan 8.240 nan 0.000 0.506 266 G N 1.719 110.498 108.800 -0.035 0.000 2.304 266 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.252 266 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.252 266 G C 0.459 175.341 174.900 -0.030 0.000 1.014 266 G CA 0.140 45.223 45.100 -0.027 0.000 0.619 266 G HN 1.025 nan 8.290 nan 0.000 0.525 267 A N 2.039 124.836 122.820 -0.038 0.000 2.567 267 A HA 0.514 4.834 4.320 -0.000 0.000 0.240 267 A C -1.284 176.291 177.584 -0.016 0.000 1.053 267 A CA 0.373 52.402 52.037 -0.014 0.000 0.755 267 A CB -0.010 19.000 19.000 0.017 0.000 0.978 267 A HN 0.357 nan 8.150 nan 0.000 0.507 268 P HA 0.266 nan 4.420 nan 0.000 0.276 268 P C -0.615 176.672 177.300 -0.020 0.000 1.235 268 P CA 0.075 63.174 63.100 -0.002 0.000 0.772 268 P CB 0.426 32.130 31.700 0.006 0.000 0.871 269 I N 4.365 124.913 120.570 -0.037 0.000 2.329 269 I HA 0.079 4.248 4.170 -0.000 0.000 0.295 269 I C 1.561 177.648 176.117 -0.050 0.000 1.109 269 I CA -0.244 60.984 61.300 -0.121 0.000 1.297 269 I CB 0.395 38.159 38.000 -0.393 0.000 1.433 269 I HN 0.213 nan 8.210 nan 0.000 0.509 270 K N 5.193 125.541 120.400 -0.087 0.000 2.098 270 K HA 0.190 4.510 4.320 -0.000 0.000 0.203 270 K C 0.105 176.399 176.600 -0.510 0.000 1.051 270 K CA 1.134 57.285 56.287 -0.228 0.000 0.957 270 K CB 0.201 32.621 32.500 -0.133 0.000 0.738 270 K HN 0.310 nan 8.250 nan 0.000 0.447 271 F N 0.113 120.009 119.950 -0.089 0.000 2.629 271 F HA 0.442 4.969 4.527 -0.000 0.000 0.316 271 F C -0.174 175.549 175.800 -0.129 0.000 1.081 271 F CA -1.492 56.444 58.000 -0.106 0.000 0.954 271 F CB 1.506 40.399 39.000 -0.178 0.000 1.337 271 F HN -0.197 nan 8.300 nan 0.000 0.474 272 I N -0.165 120.488 120.570 0.138 0.000 2.569 272 I HA 0.892 5.062 4.170 -0.000 0.000 0.296 272 I C -0.140 176.007 176.117 0.050 0.000 1.028 272 I CA -0.837 60.477 61.300 0.023 0.000 1.082 272 I CB 1.756 39.740 38.000 -0.027 0.000 1.264 272 I HN 0.600 nan 8.210 nan 0.000 0.429 273 G N 2.252 111.054 108.800 0.003 0.000 2.420 273 G HA2 0.496 4.455 3.960 -0.000 0.000 0.284 273 G HA3 0.496 4.455 3.960 -0.000 0.000 0.284 273 G C -0.013 174.900 174.900 0.022 0.000 1.177 273 G CA -0.262 44.838 45.100 -0.001 0.000 0.841 273 G HN 0.763 nan 8.290 nan 0.000 0.527 274 T N -0.272 114.298 114.554 0.027 0.000 3.186 274 T HA 0.503 4.853 4.350 -0.000 0.000 0.292 274 T C 0.519 175.239 174.700 0.033 0.000 0.915 274 T CA 0.719 62.847 62.100 0.045 0.000 0.902 274 T CB -0.005 68.903 68.868 0.068 0.000 1.192 274 T HN 1.372 nan 8.240 nan 0.000 0.563 275 G N 0.219 109.031 108.800 0.020 0.000 2.315 275 G HA2 0.270 4.229 3.960 -0.000 0.000 0.294 275 G HA3 0.270 4.229 3.960 -0.000 0.000 0.294 275 G C -0.600 174.305 174.900 0.008 0.000 1.300 275 G CA -0.526 44.584 45.100 0.016 0.000 0.843 275 G HN 0.048 nan 8.290 nan 0.000 0.527 276 E N -0.296 119.909 120.200 0.009 0.000 2.385 276 E HA 0.064 4.414 4.350 -0.000 0.000 0.194 276 E C 0.538 177.142 176.600 0.007 0.000 1.013 276 E CA 0.361 56.765 56.400 0.006 0.000 0.866 276 E CB 0.295 29.999 29.700 0.007 0.000 0.832 276 E HN 0.280 nan 8.360 nan 0.000 0.500 277 K N 0.986 121.392 120.400 0.011 0.000 2.185 277 K HA 0.093 4.413 4.320 -0.000 0.000 0.271 277 K C 0.910 177.516 176.600 0.008 0.000 1.013 277 K CA -0.336 55.961 56.287 0.016 0.000 0.943 277 K CB 1.251 33.765 32.500 0.022 0.000 0.998 277 K HN -0.106 nan 8.250 nan 0.000 0.468 278 I N 1.758 122.338 120.570 0.016 0.000 2.479 278 I HA -0.296 3.874 4.170 -0.000 0.000 0.258 278 I C 0.887 176.981 176.117 -0.038 0.000 1.165 278 I CA 1.841 63.136 61.300 -0.009 0.000 1.422 278 I CB -0.090 37.926 38.000 0.027 0.000 1.087 278 I HN 0.610 nan 8.210 nan 0.000 0.441 279 D N -0.215 120.179 120.400 -0.010 0.000 2.369 279 D HA 0.026 4.666 4.640 -0.000 0.000 0.211 279 D C 0.080 176.385 176.300 0.009 0.000 1.077 279 D CA 0.186 54.182 54.000 -0.006 0.000 0.842 279 D CB 0.019 40.827 40.800 0.014 0.000 0.947 279 D HN 0.359 nan 8.370 nan 0.000 0.509 280 D N 1.509 121.912 120.400 0.004 0.000 2.845 280 D HA 0.165 4.805 4.640 -0.000 0.000 0.235 280 D C 0.135 176.441 176.300 0.009 0.000 1.158 280 D CA 0.179 54.189 54.000 0.017 0.000 0.990 280 D CB 0.539 41.348 40.800 0.016 0.000 1.094 280 D HN 0.251 nan 8.370 nan 0.000 0.486 281 I N 0.770 121.349 120.570 0.015 0.000 2.644 281 I HA 0.185 4.355 4.170 -0.000 0.000 0.291 281 I C -1.398 174.779 176.117 0.101 0.000 1.180 281 I CA -0.705 60.600 61.300 0.008 0.000 1.040 281 I CB 2.012 39.927 38.000 -0.142 0.000 1.255 281 I HN -0.058 nan 8.210 nan 0.000 0.422 282 E N 7.859 128.173 120.200 0.189 0.000 2.272 282 E HA 0.617 4.967 4.350 -0.000 0.000 0.269 282 E C -2.919 173.870 176.600 0.315 0.000 0.877 282 E CA -2.338 54.211 56.400 0.247 0.000 0.755 282 E CB 2.150 31.970 29.700 0.200 0.000 1.192 282 E HN 0.163 nan 8.360 nan 0.000 0.422 283 P HA 0.049 nan 4.420 nan 0.000 0.269 283 P C -1.207 176.053 177.300 -0.066 0.000 1.209 283 P CA -0.177 62.759 63.100 -0.274 0.000 0.776 283 P CB 0.191 31.705 31.700 -0.309 0.000 0.876 284 F N 2.929 122.691 119.950 -0.313 0.000 2.411 284 F HA 0.363 4.889 4.527 -0.000 0.000 0.350 284 F C 0.098 175.804 175.800 -0.157 0.000 1.114 284 F CA -0.203 57.675 58.000 -0.203 0.000 1.135 284 F CB 0.569 39.414 39.000 -0.257 0.000 1.120 284 F HN 0.148 nan 8.300 nan 0.000 0.495 285 D N 8.642 128.669 120.400 -0.622 0.000 2.363 285 D HA 0.312 4.952 4.640 -0.000 0.000 0.258 285 D C -2.112 173.841 176.300 -0.578 0.000 1.259 285 D CA -2.251 51.476 54.000 -0.454 0.000 0.921 285 D CB 1.592 42.279 40.800 -0.189 0.000 1.201 285 D HN 0.143 nan 8.370 nan 0.000 0.524 286 P HA -0.172 nan 4.420 nan 0.000 0.219 286 P C -1.539 175.651 177.300 -0.183 0.000 1.161 286 P CA 1.746 64.529 63.100 -0.528 0.000 0.909 286 P CB -0.567 30.977 31.700 -0.259 0.000 0.793 287 P HA -0.095 nan 4.420 nan 0.000 0.217 287 P C 1.521 178.884 177.300 0.104 0.000 1.150 287 P CA 1.558 64.647 63.100 -0.019 0.000 0.832 287 P CB -0.390 31.323 31.700 0.021 0.000 0.787 288 R N -1.170 119.353 120.500 0.039 0.000 2.073 288 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 288 R C 2.338 178.687 176.300 0.082 0.000 1.134 288 R CA 1.188 57.322 56.100 0.058 0.000 0.952 288 R CB -1.620 28.691 30.300 0.019 0.000 0.850 288 R HN 0.230 nan 8.270 nan 0.000 0.433 289 F N 1.653 121.541 119.950 -0.103 0.000 2.069 289 F HA -0.235 4.292 4.527 -0.001 0.000 0.298 289 F C 2.323 178.147 175.800 0.040 0.000 1.113 289 F CA 1.477 59.449 58.000 -0.046 0.000 1.214 289 F CB -0.257 38.654 39.000 -0.147 0.000 0.978 289 F HN -0.283 nan 8.300 nan 0.000 0.474 290 V N -0.688 119.349 119.914 0.205 0.000 2.490 290 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 290 V C 2.587 178.798 176.094 0.196 0.000 1.061 290 V CA 1.858 64.260 62.300 0.169 0.000 1.064 290 V CB -0.916 30.961 31.823 0.091 0.000 0.670 290 V HN 0.536 nan 8.190 nan 0.000 0.461 291 S N 0.027 115.895 115.700 0.280 0.000 2.355 291 S HA -0.214 4.256 4.470 -0.000 0.000 0.222 291 S C 2.195 176.807 174.600 0.020 0.000 1.031 291 S CA 1.528 59.839 58.200 0.185 0.000 0.993 291 S CB -0.217 63.055 63.200 0.121 0.000 0.859 291 S HN 0.574 nan 8.310 nan 0.000 0.453 292 R N 0.082 120.561 120.500 -0.035 0.000 2.083 292 R HA -0.063 4.276 4.340 -0.000 0.000 0.237 292 R C 2.352 178.577 176.300 -0.126 0.000 1.137 292 R CA 1.547 57.592 56.100 -0.092 0.000 0.951 292 R CB -0.848 29.375 30.300 -0.129 0.000 0.851 292 R HN 0.381 nan 8.270 nan 0.000 0.434 293 L N 1.262 122.360 121.223 -0.207 0.000 1.978 293 L HA -0.211 4.128 4.340 -0.000 0.000 0.218 293 L C 1.928 178.764 176.870 -0.056 0.000 1.075 293 L CA 1.825 56.559 54.840 -0.176 0.000 0.767 293 L CB -0.414 41.541 42.059 -0.173 0.000 0.890 293 L HN 0.182 nan 8.230 nan 0.000 0.434 294 L N -0.666 120.555 121.223 -0.003 0.000 2.610 294 L HA 0.146 4.486 4.340 -0.000 0.000 0.232 294 L C 1.308 178.174 176.870 -0.007 0.000 1.149 294 L CA 0.469 55.320 54.840 0.018 0.000 0.872 294 L CB -0.961 41.140 42.059 0.070 0.000 0.992 294 L HN 0.606 nan 8.230 nan 0.000 0.447 295 G N 1.142 109.927 108.800 -0.024 0.000 2.272 295 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.280 295 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.280 295 G C 0.103 174.981 174.900 -0.036 0.000 1.067 295 G CA -0.103 44.980 45.100 -0.029 0.000 0.902 295 G HN 0.237 nan 8.290 nan 0.000 0.500 296 L N -0.511 120.681 121.223 -0.052 0.000 2.439 296 L HA 0.538 4.877 4.340 -0.000 0.000 0.261 296 L C 1.780 178.604 176.870 -0.076 0.000 1.153 296 L CA 0.238 55.025 54.840 -0.089 0.000 0.808 296 L CB 0.872 42.824 42.059 -0.178 0.000 1.126 296 L HN 0.947 nan 8.230 nan 0.000 0.460 297 G N 1.209 109.963 108.800 -0.077 0.000 2.395 297 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.300 297 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.300 297 G C 0.082 174.964 174.900 -0.030 0.000 0.998 297 G CA 0.412 45.480 45.100 -0.054 0.000 1.046 297 G HN 0.795 nan 8.290 nan 0.000 0.513 298 D N 0.233 120.620 120.400 -0.022 0.000 2.619 298 D HA 0.277 4.917 4.640 -0.000 0.000 0.224 298 D C 1.877 178.180 176.300 0.006 0.000 1.133 298 D CA -0.817 53.178 54.000 -0.009 0.000 1.017 298 D CB -0.182 40.612 40.800 -0.009 0.000 1.077 298 D HN 0.145 nan 8.370 nan 0.000 0.503 299 I N 1.205 121.780 120.570 0.007 0.000 2.252 299 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 299 I C 2.143 178.278 176.117 0.030 0.000 1.102 299 I CA 0.822 62.134 61.300 0.020 0.000 1.385 299 I CB -1.108 36.900 38.000 0.012 0.000 1.064 299 I HN 0.364 nan 8.210 nan 0.000 0.414 300 Q N 1.521 121.333 119.800 0.021 0.000 2.112 300 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 300 Q C 2.247 178.267 176.000 0.033 0.000 0.987 300 Q CA 2.371 58.189 55.803 0.025 0.000 0.858 300 Q CB -0.888 27.859 28.738 0.016 0.000 0.905 300 Q HN 0.503 nan 8.270 nan 0.000 0.420 301 G N 0.299 109.114 108.800 0.025 0.000 2.421 301 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 301 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 301 G C 1.305 176.231 174.900 0.042 0.000 1.171 301 G CA 0.900 46.015 45.100 0.024 0.000 0.775 301 G HN 0.409 nan 8.290 nan 0.000 0.543 302 L N -0.091 121.168 121.223 0.060 0.000 2.083 302 L HA 0.092 4.432 4.340 -0.000 0.000 0.209 302 L C 2.616 179.606 176.870 0.200 0.000 1.083 302 L CA 1.266 56.171 54.840 0.108 0.000 0.752 302 L CB -0.682 41.451 42.059 0.123 0.000 0.899 302 L HN 0.174 nan 8.230 nan 0.000 0.433 303 L N -0.541 120.775 121.223 0.156 0.000 1.976 303 L HA -0.185 4.154 4.340 -0.000 0.000 0.209 303 L C 2.569 179.533 176.870 0.158 0.000 1.071 303 L CA 1.644 56.583 54.840 0.165 0.000 0.746 303 L CB -0.825 41.280 42.059 0.077 0.000 0.890 303 L HN 0.264 nan 8.230 nan 0.000 0.432 304 E N -0.257 119.998 120.200 0.091 0.000 2.114 304 E HA -0.326 4.023 4.350 -0.000 0.000 0.199 304 E C 2.247 178.884 176.600 0.062 0.000 1.008 304 E CA 1.514 57.952 56.400 0.065 0.000 0.810 304 E CB -0.274 29.448 29.700 0.037 0.000 0.739 304 E HN 0.444 nan 8.360 nan 0.000 0.456 305 K N -0.600 119.828 120.400 0.047 0.000 2.097 305 K HA -0.095 4.224 4.320 -0.000 0.000 0.205 305 K C 2.101 178.674 176.600 -0.045 0.000 1.050 305 K CA 0.765 57.037 56.287 -0.024 0.000 0.938 305 K CB -0.167 32.285 32.500 -0.080 0.000 0.718 305 K HN -0.031 nan 8.250 nan 0.000 0.442 306 F N 1.285 121.238 119.950 0.005 0.000 2.075 306 F HA -0.227 4.300 4.527 -0.000 0.000 0.297 306 F C 2.768 178.572 175.800 0.006 0.000 1.113 306 F CA 2.154 60.158 58.000 0.006 0.000 1.218 306 F CB -0.725 38.279 39.000 0.006 0.000 0.984 306 F HN 0.088 nan 8.300 nan 0.000 0.472 307 K N 0.442 120.964 120.400 0.203 0.000 2.020 307 K HA -0.264 4.056 4.320 -0.000 0.000 0.212 307 K C 1.876 178.521 176.600 0.074 0.000 1.050 307 K CA 2.157 58.513 56.287 0.114 0.000 0.929 307 K CB -1.446 31.101 32.500 0.078 0.000 0.714 307 K HN 0.481 nan 8.250 nan 0.000 0.443 308 E N -0.271 119.959 120.200 0.049 0.000 2.118 308 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 308 E C 2.072 178.681 176.600 0.015 0.000 0.992 308 E CA 1.024 57.438 56.400 0.022 0.000 0.804 308 E CB -0.080 29.623 29.700 0.006 0.000 0.741 308 E HN 0.296 nan 8.360 nan 0.000 0.458 309 L N 1.387 122.615 121.223 0.008 0.000 2.141 309 L HA -0.142 4.197 4.340 -0.000 0.000 0.209 309 L C 1.696 178.584 176.870 0.030 0.000 1.094 309 L CA 1.747 56.585 54.840 -0.004 0.000 0.763 309 L CB -0.339 41.686 42.059 -0.057 0.000 0.908 309 L HN 0.084 nan 8.230 nan 0.000 0.437 310 E N -0.945 119.292 120.200 0.062 0.000 2.107 310 E HA -0.215 4.134 4.350 -0.000 0.000 0.191 310 E C 1.865 178.488 176.600 0.038 0.000 0.982 310 E CA 0.649 57.086 56.400 0.063 0.000 0.809 310 E CB -0.001 29.748 29.700 0.081 0.000 0.756 310 E HN 0.192 nan 8.360 nan 0.000 0.459 311 K N 1.266 121.686 120.400 0.032 0.000 2.442 311 K HA -0.144 4.176 4.320 -0.000 0.000 0.200 311 K C 1.143 177.750 176.600 0.012 0.000 1.045 311 K CA 0.873 57.172 56.287 0.020 0.000 0.937 311 K CB -0.032 32.479 32.500 0.018 0.000 0.757 311 K HN 0.183 nan 8.250 nan 0.000 0.474 312 E N -0.284 119.924 120.200 0.012 0.000 2.494 312 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 312 E C 1.465 178.066 176.600 0.003 0.000 1.074 312 E CA -0.004 56.399 56.400 0.005 0.000 0.867 312 E CB 0.147 29.849 29.700 0.003 0.000 0.924 312 E HN 0.075 nan 8.360 nan 0.000 0.502 313 V N 1.435 121.354 119.914 0.008 0.000 2.250 313 V HA -0.342 3.777 4.120 -0.000 0.000 0.250 313 V C 2.172 178.262 176.094 -0.008 0.000 1.060 313 V CA 2.077 64.381 62.300 0.006 0.000 1.030 313 V CB -0.084 31.746 31.823 0.012 0.000 0.643 313 V HN 0.299 nan 8.190 nan 0.000 0.445 314 E N -0.342 119.852 120.200 -0.009 0.000 2.114 314 E HA -0.253 4.097 4.350 -0.000 0.000 0.199 314 E C 2.084 178.665 176.600 -0.031 0.000 1.008 314 E CA 2.435 58.824 56.400 -0.019 0.000 0.810 314 E CB -0.309 29.382 29.700 -0.014 0.000 0.739 314 E HN 0.764 nan 8.360 nan 0.000 0.456 315 I N 0.508 121.061 120.570 -0.028 0.000 2.202 315 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 315 I C 2.563 178.645 176.117 -0.057 0.000 1.091 315 I CA 1.018 62.295 61.300 -0.038 0.000 1.368 315 I CB -0.233 37.751 38.000 -0.026 0.000 1.058 315 I HN -0.024 nan 8.210 nan 0.000 0.410 316 K N 1.352 121.726 120.400 -0.042 0.000 2.063 316 K HA -0.265 4.055 4.320 -0.000 0.000 0.208 316 K C 2.021 178.565 176.600 -0.095 0.000 1.048 316 K CA 1.830 58.086 56.287 -0.051 0.000 0.928 316 K CB -0.245 32.248 32.500 -0.011 0.000 0.713 316 K HN 0.402 nan 8.250 nan 0.000 0.442 317 E N -0.044 120.113 120.200 -0.072 0.000 2.150 317 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 317 E C 1.855 178.381 176.600 -0.123 0.000 0.985 317 E CA 1.169 57.520 56.400 -0.081 0.000 0.814 317 E CB -0.053 29.621 29.700 -0.043 0.000 0.752 317 E HN 0.507 nan 8.360 nan 0.000 0.466 318 E N 0.205 120.334 120.200 -0.119 0.000 2.107 318 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 318 E C 1.411 177.874 176.600 -0.228 0.000 0.982 318 E CA 1.264 57.584 56.400 -0.134 0.000 0.809 318 E CB 0.064 29.710 29.700 -0.090 0.000 0.756 318 E HN 0.241 nan 8.360 nan 0.000 0.459 319 D N 0.612 120.840 120.400 -0.287 0.000 2.123 319 D HA -0.168 4.471 4.640 -0.000 0.000 0.196 319 D C 1.969 177.619 176.300 -1.083 0.000 0.992 319 D CA 1.059 54.754 54.000 -0.509 0.000 0.833 319 D CB -0.116 40.455 40.800 -0.382 0.000 0.954 319 D HN 0.314 nan 8.370 nan 0.000 0.455 320 I N 0.911 121.006 120.570 -0.792 0.000 2.233 320 I HA -0.184 3.985 4.170 -0.000 0.000 0.243 320 I C 2.274 178.136 176.117 -0.424 0.000 1.093 320 I CA 0.872 61.720 61.300 -0.752 0.000 1.380 320 I CB -0.103 37.739 38.000 -0.264 0.000 1.067 320 I HN -0.054 nan 8.210 nan 0.000 0.413 321 E N 0.318 120.368 120.200 -0.249 0.000 2.187 321 E HA -0.320 4.029 4.350 -0.000 0.000 0.199 321 E C 2.193 178.731 176.600 -0.103 0.000 1.004 321 E CA 1.204 57.531 56.400 -0.123 0.000 0.813 321 E CB -0.146 29.501 29.700 -0.089 0.000 0.736 321 E HN 0.331 nan 8.360 nan 0.000 0.468 322 R N -0.306 120.075 120.500 -0.198 0.000 2.153 322 R HA -0.088 4.251 4.340 -0.000 0.000 0.218 322 R C 1.737 178.129 176.300 0.153 0.000 1.072 322 R CA 0.749 56.814 56.100 -0.058 0.000 0.990 322 R CB 0.068 30.316 30.300 -0.087 0.000 0.889 322 R HN 0.057 nan 8.270 nan 0.000 0.452 323 F N 0.715 120.635 119.950 -0.051 0.000 2.128 323 F HA -0.020 4.507 4.527 -0.000 0.000 0.295 323 F C 1.907 177.712 175.800 0.007 0.000 1.100 323 F CA 0.574 58.524 58.000 -0.083 0.000 1.260 323 F CB -0.976 37.730 39.000 -0.490 0.000 1.009 323 F HN -0.038 nan 8.300 nan 0.000 0.476 324 L N -0.128 121.218 121.223 0.205 0.000 2.187 324 L HA -0.184 4.156 4.340 -0.000 0.000 0.213 324 L C 1.984 178.922 176.870 0.113 0.000 1.100 324 L CA 1.247 56.181 54.840 0.156 0.000 0.765 324 L CB -0.720 41.399 42.059 0.101 0.000 0.904 324 L HN 0.087 nan 8.230 nan 0.000 0.437 325 R N 0.341 120.905 120.500 0.106 0.000 2.319 325 R HA 0.116 4.456 4.340 -0.000 0.000 0.204 325 R C 1.284 177.645 176.300 0.101 0.000 0.954 325 R CA 0.552 56.702 56.100 0.084 0.000 1.066 325 R CB 0.038 30.377 30.300 0.063 0.000 0.991 325 R HN 0.451 nan 8.270 nan 0.000 0.486 326 G N 0.578 109.458 108.800 0.134 0.000 2.153 326 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.252 326 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.252 326 G C 0.199 175.198 174.900 0.165 0.000 0.994 326 G CA 0.724 45.901 45.100 0.128 0.000 0.698 326 G HN 0.484 nan 8.290 nan 0.000 0.521 327 K N -0.462 120.062 120.400 0.206 0.000 2.290 327 K HA 0.715 5.035 4.320 -0.000 0.000 0.250 327 K C -0.683 176.110 176.600 0.323 0.000 1.092 327 K CA -0.142 56.273 56.287 0.213 0.000 1.006 327 K CB 0.403 32.996 32.500 0.155 0.000 1.549 327 K HN 1.281 nan 8.250 nan 0.000 0.436 328 F N 1.981 121.973 119.950 0.069 0.000 2.745 328 F HA 0.373 4.900 4.527 -0.000 0.000 0.343 328 F C 0.308 176.163 175.800 0.092 0.000 1.196 328 F CA -0.501 57.437 58.000 -0.102 0.000 1.021 328 F CB 1.587 40.383 39.000 -0.340 0.000 1.297 328 F HN 0.417 nan 8.300 nan 0.000 0.486 329 T N 2.094 116.409 114.554 -0.399 0.000 2.862 329 T HA 0.349 4.698 4.350 -0.000 0.000 0.276 329 T C 1.128 175.494 174.700 -0.555 0.000 0.974 329 T CA -0.698 61.211 62.100 -0.318 0.000 0.966 329 T CB 1.517 70.243 68.868 -0.237 0.000 1.072 329 T HN 0.650 nan 8.240 nan 0.000 0.538 330 L N -0.044 120.861 121.223 -0.530 0.000 2.191 330 L HA 0.036 4.375 4.340 -0.000 0.000 0.212 330 L C 2.753 179.455 176.870 -0.278 0.000 1.103 330 L CA 1.285 55.851 54.840 -0.457 0.000 0.769 330 L CB -0.547 41.255 42.059 -0.428 0.000 0.908 330 L HN 0.685 nan 8.230 nan 0.000 0.438 331 K N 0.049 120.283 120.400 -0.276 0.000 2.009 331 K HA -0.196 4.123 4.320 -0.000 0.000 0.210 331 K C 1.811 178.315 176.600 -0.160 0.000 1.049 331 K CA 1.698 57.864 56.287 -0.202 0.000 0.929 331 K CB -0.219 32.171 32.500 -0.183 0.000 0.714 331 K HN 0.247 nan 8.250 nan 0.000 0.440 332 D N -0.189 120.016 120.400 -0.325 0.000 2.117 332 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 332 D C 1.871 177.992 176.300 -0.298 0.000 0.987 332 D CA 1.160 54.938 54.000 -0.371 0.000 0.829 332 D CB -0.040 40.267 40.800 -0.820 0.000 0.961 332 D HN 0.299 nan 8.370 nan 0.000 0.460 333 M N -0.373 118.993 119.600 -0.390 0.000 2.064 333 M HA -0.205 4.274 4.480 -0.000 0.000 0.260 333 M C 2.346 178.708 176.300 0.105 0.000 1.073 333 M CA 1.239 56.546 55.300 0.012 0.000 1.124 333 M CB -0.369 32.314 32.600 0.137 0.000 1.326 333 M HN -0.014 nan 8.290 nan 0.000 0.410 334 Y N 0.922 121.185 120.300 -0.062 0.000 2.132 334 Y HA -0.376 4.174 4.550 -0.000 0.000 0.280 334 Y C 2.111 178.019 175.900 0.013 0.000 1.193 334 Y CA 2.467 60.557 58.100 -0.017 0.000 1.157 334 Y CB -0.400 38.028 38.460 -0.054 0.000 0.966 334 Y HN 0.374 nan 8.280 nan 0.000 0.511 335 A N -0.006 122.961 122.820 0.246 0.000 1.897 335 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 335 A C 2.067 179.709 177.584 0.098 0.000 1.181 335 A CA 1.521 53.658 52.037 0.168 0.000 0.620 335 A CB -0.606 18.483 19.000 0.150 0.000 0.821 335 A HN 0.593 nan 8.150 nan 0.000 0.443 336 Q N -0.210 119.666 119.800 0.127 0.000 2.181 336 Q HA -0.120 4.220 4.340 -0.000 0.000 0.205 336 Q C 2.107 178.172 176.000 0.110 0.000 0.980 336 Q CA 1.207 57.106 55.803 0.159 0.000 0.862 336 Q CB -0.363 28.529 28.738 0.257 0.000 0.905 336 Q HN 0.725 nan 8.270 nan 0.000 0.429 337 L N -0.123 121.140 121.223 0.067 0.000 2.034 337 L HA -0.116 4.224 4.340 -0.000 0.000 0.203 337 L C 2.294 179.148 176.870 -0.027 0.000 1.074 337 L CA 0.773 55.632 54.840 0.032 0.000 0.748 337 L CB -0.497 41.585 42.059 0.038 0.000 0.905 337 L HN 0.086 nan 8.230 nan 0.000 0.439 338 E N 0.552 120.680 120.200 -0.120 0.000 2.136 338 E HA -0.283 4.067 4.350 -0.000 0.000 0.202 338 E C 2.123 178.704 176.600 -0.033 0.000 1.019 338 E CA 1.792 58.121 56.400 -0.118 0.000 0.819 338 E CB -0.238 29.358 29.700 -0.173 0.000 0.739 338 E HN 0.465 nan 8.360 nan 0.000 0.458 339 A N 0.251 123.074 122.820 0.004 0.000 1.851 339 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 339 A C 2.214 179.818 177.584 0.032 0.000 1.195 339 A CA 1.986 54.041 52.037 0.031 0.000 0.622 339 A CB -0.556 18.481 19.000 0.062 0.000 0.831 339 A HN 0.236 nan 8.150 nan 0.000 0.444 340 M N -0.418 119.207 119.600 0.041 0.000 2.213 340 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 340 M C 2.148 178.463 176.300 0.025 0.000 1.062 340 M CA 1.806 57.132 55.300 0.042 0.000 1.105 340 M CB -0.435 32.197 32.600 0.054 0.000 1.385 340 M HN 0.650 nan 8.290 nan 0.000 0.417 341 R N 0.482 120.988 120.500 0.010 0.000 2.357 341 R HA -0.088 4.252 4.340 -0.000 0.000 0.202 341 R C 0.704 177.006 176.300 0.003 0.000 1.047 341 R CA 1.074 57.174 56.100 0.000 0.000 1.034 341 R CB -0.075 30.215 30.300 -0.017 0.000 0.875 341 R HN 0.159 nan 8.270 nan 0.000 0.473 342 K N -0.556 119.851 120.400 0.011 0.000 2.438 342 K HA 0.281 4.601 4.320 -0.000 0.000 0.206 342 K C 0.932 177.549 176.600 0.027 0.000 1.081 342 K CA -0.191 56.105 56.287 0.014 0.000 1.053 342 K CB 0.649 33.153 32.500 0.006 0.000 0.908 342 K HN 0.010 nan 8.250 nan 0.000 0.556 343 M N 0.769 120.388 119.600 0.033 0.000 2.706 343 M HA 0.052 4.532 4.480 -0.000 0.000 0.251 343 M C 0.239 176.564 176.300 0.040 0.000 1.070 343 M CA 0.741 56.067 55.300 0.044 0.000 1.073 343 M CB -0.473 32.154 32.600 0.046 0.000 1.449 343 M HN 0.162 nan 8.290 nan 0.000 0.531 344 G N 0.856 109.674 108.800 0.031 0.000 2.723 344 G HA2 0.582 4.541 3.960 -0.000 0.000 0.295 344 G HA3 0.582 4.541 3.960 -0.000 0.000 0.295 344 G C -2.737 172.178 174.900 0.024 0.000 1.464 344 G CA -0.710 44.406 45.100 0.027 0.000 1.012 344 G HN 0.113 nan 8.290 nan 0.000 0.522 367 I N -1.061 119.534 120.570 0.043 0.000 5.139 367 I HA 0.675 4.845 4.170 -0.000 0.000 0.334 367 I C 0.565 176.673 176.117 -0.016 0.000 1.217 367 I CA 0.237 61.560 61.300 0.039 0.000 1.448 367 I CB 0.918 38.981 38.000 0.106 0.000 1.538 367 I HN 1.500 nan 8.210 nan 0.000 0.527 368 G N 2.043 110.832 108.800 -0.018 0.000 2.371 368 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.663 368 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.663 368 G C -0.405 174.466 174.900 -0.049 0.000 1.311 368 G CA 0.161 45.238 45.100 -0.039 0.000 0.985 368 G HN 0.284 nan 8.290 nan 0.000 0.566 369 E N -0.889 119.280 120.200 -0.051 0.000 2.431 369 E HA 0.228 4.577 4.350 -0.000 0.000 0.200 369 E C 1.875 178.435 176.600 -0.067 0.000 0.995 369 E CA 1.293 57.663 56.400 -0.049 0.000 0.915 369 E CB 0.250 29.930 29.700 -0.033 0.000 0.930 369 E HN 0.374 nan 8.360 nan 0.000 0.496 370 E N -0.134 120.016 120.200 -0.083 0.000 2.251 370 E HA 0.055 4.405 4.350 -0.000 0.000 0.194 370 E C 1.818 178.322 176.600 -0.159 0.000 0.964 370 E CA 0.213 56.556 56.400 -0.095 0.000 0.868 370 E CB 0.031 29.685 29.700 -0.076 0.000 0.828 370 E HN 0.158 nan 8.360 nan 0.000 0.481 371 R N 0.926 121.293 120.500 -0.221 0.000 2.090 371 R HA 0.007 4.347 4.340 -0.000 0.000 0.228 371 R C 2.466 178.416 176.300 -0.583 0.000 1.110 371 R CA 0.616 56.454 56.100 -0.437 0.000 0.973 371 R CB -0.180 29.862 30.300 -0.429 0.000 0.869 371 R HN 0.113 nan 8.270 nan 0.000 0.440 372 L N 1.041 122.095 121.223 -0.281 0.000 2.056 372 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 372 L C 2.339 179.171 176.870 -0.064 0.000 1.078 372 L CA 1.653 56.431 54.840 -0.104 0.000 0.749 372 L CB -0.246 41.790 42.059 -0.038 0.000 0.901 372 L HN 0.113 nan 8.230 nan 0.000 0.433 373 K N -0.073 120.276 120.400 -0.086 0.000 2.097 373 K HA -0.265 4.055 4.320 -0.000 0.000 0.206 373 K C 2.247 178.834 176.600 -0.021 0.000 1.049 373 K CA 1.729 57.990 56.287 -0.044 0.000 0.933 373 K CB -0.028 32.444 32.500 -0.046 0.000 0.717 373 K HN 0.274 nan 8.250 nan 0.000 0.442 374 K N -0.454 119.901 120.400 -0.075 0.000 2.167 374 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 374 K C 1.783 178.447 176.600 0.107 0.000 1.052 374 K CA 0.765 57.033 56.287 -0.031 0.000 0.956 374 K CB 0.002 32.435 32.500 -0.111 0.000 0.735 374 K HN -0.013 nan 8.250 nan 0.000 0.451 375 F N 2.225 122.185 119.950 0.017 0.000 2.134 375 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 375 F C 2.358 178.196 175.800 0.064 0.000 1.097 375 F CA 1.071 59.090 58.000 0.033 0.000 1.264 375 F CB -0.814 38.201 39.000 0.024 0.000 1.001 375 F HN 0.069 nan 8.300 nan 0.000 0.479 376 K N 0.561 121.114 120.400 0.255 0.000 1.977 376 K HA -0.191 4.129 4.320 -0.000 0.000 0.218 376 K C 2.059 178.785 176.600 0.209 0.000 1.051 376 K CA 2.180 58.618 56.287 0.252 0.000 0.953 376 K CB -0.611 31.976 32.500 0.145 0.000 0.727 376 K HN 0.009 nan 8.250 nan 0.000 0.445 377 V N 1.683 121.680 119.914 0.139 0.000 2.428 377 V HA -0.319 3.801 4.120 -0.000 0.000 0.255 377 V C 2.236 178.384 176.094 0.090 0.000 1.080 377 V CA 2.119 64.477 62.300 0.097 0.000 1.083 377 V CB -0.500 31.364 31.823 0.068 0.000 0.665 377 V HN 0.371 nan 8.190 nan 0.000 0.461 378 I N -1.508 119.133 120.570 0.118 0.000 2.333 378 I HA -0.212 3.958 4.170 -0.000 0.000 0.246 378 I C 2.425 178.573 176.117 0.052 0.000 1.106 378 I CA 1.514 62.867 61.300 0.089 0.000 1.411 378 I CB -0.279 37.794 38.000 0.123 0.000 1.082 378 I HN 0.259 nan 8.210 nan 0.000 0.420 379 M N 0.393 120.034 119.600 0.069 0.000 2.213 379 M HA -0.209 4.271 4.480 -0.000 0.000 0.263 379 M C 1.057 177.344 176.300 -0.022 0.000 1.062 379 M CA 1.773 57.080 55.300 0.010 0.000 1.105 379 M CB -0.454 32.176 32.600 0.049 0.000 1.385 379 M HN 0.123 nan 8.290 nan 0.000 0.417 380 D N -0.769 119.642 120.400 0.019 0.000 2.378 380 D HA -0.077 4.563 4.640 -0.000 0.000 0.227 380 D C 1.559 177.852 176.300 -0.011 0.000 1.012 380 D CA 0.534 54.531 54.000 -0.005 0.000 0.905 380 D CB 0.102 40.921 40.800 0.032 0.000 0.895 380 D HN 0.119 nan 8.370 nan 0.000 0.532 381 S N -1.022 114.673 115.700 -0.008 0.000 2.603 381 S HA 0.223 4.693 4.470 -0.000 0.000 0.232 381 S C 0.384 174.969 174.600 -0.026 0.000 1.016 381 S CA -0.467 57.727 58.200 -0.012 0.000 0.976 381 S CB 0.100 63.301 63.200 0.003 0.000 0.921 381 S HN 0.026 nan 8.310 nan 0.000 0.516 382 M N 2.555 122.130 119.600 -0.042 0.000 2.274 382 M HA 0.275 4.754 4.480 -0.000 0.000 0.344 382 M C 0.776 177.035 176.300 -0.069 0.000 1.161 382 M CA -0.368 54.896 55.300 -0.061 0.000 1.126 382 M CB 1.279 33.828 32.600 -0.084 0.000 1.522 382 M HN 0.265 nan 8.290 nan 0.000 0.461 383 T N -2.235 112.279 114.554 -0.067 0.000 2.770 383 T HA 0.180 4.529 4.350 -0.000 0.000 0.281 383 T C 0.844 175.494 174.700 -0.083 0.000 0.981 383 T CA -0.568 61.492 62.100 -0.067 0.000 0.955 383 T CB 0.998 69.834 68.868 -0.054 0.000 1.060 383 T HN 0.691 nan 8.240 nan 0.000 0.531 384 E N 0.307 120.461 120.200 -0.077 0.000 2.106 384 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 384 E C 2.182 178.733 176.600 -0.082 0.000 0.984 384 E CA 1.760 58.110 56.400 -0.084 0.000 0.806 384 E CB -0.271 29.387 29.700 -0.070 0.000 0.750 384 E HN 0.897 nan 8.360 nan 0.000 0.458 385 E N 0.050 120.209 120.200 -0.068 0.000 2.106 385 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 385 E C 1.824 178.377 176.600 -0.078 0.000 0.984 385 E CA 1.145 57.507 56.400 -0.064 0.000 0.806 385 E CB -0.316 29.353 29.700 -0.050 0.000 0.750 385 E HN 0.293 nan 8.360 nan 0.000 0.458 386 E N 1.097 121.245 120.200 -0.087 0.000 2.051 386 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 386 E C 2.256 178.769 176.600 -0.146 0.000 0.991 386 E CA 1.109 57.446 56.400 -0.105 0.000 0.799 386 E CB -0.114 29.528 29.700 -0.097 0.000 0.748 386 E HN 0.297 nan 8.360 nan 0.000 0.449 387 L N 0.462 121.594 121.223 -0.152 0.000 2.191 387 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 387 L C 2.147 178.899 176.870 -0.198 0.000 1.103 387 L CA 0.753 55.475 54.840 -0.197 0.000 0.769 387 L CB -0.118 41.827 42.059 -0.189 0.000 0.908 387 L HN 0.170 nan 8.230 nan 0.000 0.438 388 L N -1.248 119.890 121.223 -0.142 0.000 2.463 388 L HA 0.104 4.443 4.340 -0.000 0.000 0.219 388 L C 0.310 177.132 176.870 -0.080 0.000 1.088 388 L CA 0.259 55.033 54.840 -0.110 0.000 0.849 388 L CB 0.182 42.193 42.059 -0.081 0.000 1.012 388 L HN 0.260 nan 8.230 nan 0.000 0.468 389 N N -0.290 118.361 118.700 -0.082 0.000 2.733 389 N HA 0.182 4.922 4.740 -0.000 0.000 0.271 389 N C -2.188 173.285 175.510 -0.060 0.000 1.720 389 N CA -0.871 52.151 53.050 -0.046 0.000 0.803 389 N CB 1.167 39.634 38.487 -0.033 0.000 1.208 389 N HN -0.120 nan 8.380 nan 0.000 0.498 390 P HA -0.187 nan 4.420 nan 0.000 0.218 390 P C 1.108 178.399 177.300 -0.015 0.000 1.146 390 P CA 1.357 64.380 63.100 -0.128 0.000 0.813 390 P CB 0.343 31.848 31.700 -0.325 0.000 0.778 391 E N 0.521 120.745 120.200 0.040 0.000 2.130 391 E HA -0.210 4.139 4.350 -0.000 0.000 0.196 391 E C 1.884 178.473 176.600 -0.019 0.000 0.998 391 E CA 1.333 57.754 56.400 0.034 0.000 0.806 391 E CB -1.397 28.328 29.700 0.042 0.000 0.738 391 E HN 0.406 nan 8.360 nan 0.000 0.459 392 I N -0.600 119.947 120.570 -0.038 0.000 3.291 392 I HA 0.076 4.246 4.170 -0.000 0.000 0.279 392 I C 0.581 176.640 176.117 -0.097 0.000 1.294 392 I CA 0.038 61.301 61.300 -0.062 0.000 1.428 392 I CB -0.209 37.759 38.000 -0.053 0.000 1.070 392 I HN -0.075 nan 8.210 nan 0.000 0.478 393 I N 3.400 123.912 120.570 -0.095 0.000 2.574 393 I HA -0.002 4.168 4.170 -0.000 0.000 0.291 393 I C 0.534 176.540 176.117 -0.187 0.000 1.131 393 I CA 0.054 61.285 61.300 -0.114 0.000 1.352 393 I CB -0.769 37.178 38.000 -0.089 0.000 1.431 393 I HN 0.301 nan 8.210 nan 0.000 0.543 394 N N 4.835 123.394 118.700 -0.235 0.000 2.253 394 N HA -0.061 4.679 4.740 -0.000 0.000 0.250 394 N C 0.770 176.027 175.510 -0.423 0.000 1.292 394 N CA 0.592 53.373 53.050 -0.449 0.000 0.871 394 N CB 0.179 38.507 38.487 -0.265 0.000 1.013 394 N HN 0.368 nan 8.380 nan 0.000 0.457 395 Y N -1.195 119.109 120.300 0.006 0.000 2.301 395 Y HA 0.063 4.612 4.550 -0.000 0.000 0.295 395 Y C 2.487 178.390 175.900 0.006 0.000 1.126 395 Y CA 0.655 58.759 58.100 0.007 0.000 1.154 395 Y CB -0.821 37.644 38.460 0.008 0.000 1.075 395 Y HN 0.426 nan 8.280 nan 0.000 0.534 396 S N 0.993 116.799 115.700 0.177 0.000 2.383 396 S HA -0.174 4.296 4.470 -0.000 0.000 0.227 396 S C 1.940 176.563 174.600 0.040 0.000 1.026 396 S CA 0.901 59.159 58.200 0.098 0.000 0.981 396 S CB -0.499 62.755 63.200 0.090 0.000 0.818 396 S HN 0.361 nan 8.310 nan 0.000 0.472 397 R N 0.874 121.375 120.500 0.001 0.000 2.103 397 R HA 0.011 4.350 4.340 -0.000 0.000 0.242 397 R C 2.304 178.598 176.300 -0.010 0.000 1.142 397 R CA 1.921 58.008 56.100 -0.021 0.000 0.960 397 R CB -0.660 29.606 30.300 -0.057 0.000 0.858 397 R HN 0.492 nan 8.270 nan 0.000 0.439 398 I N 0.831 121.400 120.570 -0.001 0.000 2.361 398 I HA -0.279 3.891 4.170 -0.000 0.000 0.251 398 I C 1.998 178.131 176.117 0.026 0.000 1.133 398 I CA 1.366 62.674 61.300 0.014 0.000 1.413 398 I CB -0.314 37.704 38.000 0.030 0.000 1.073 398 I HN 0.209 nan 8.210 nan 0.000 0.424 399 K N 0.511 120.932 120.400 0.035 0.000 2.031 399 K HA -0.131 4.188 4.320 -0.000 0.000 0.205 399 K C 2.301 178.913 176.600 0.021 0.000 1.049 399 K CA 0.817 57.124 56.287 0.033 0.000 0.939 399 K CB -0.229 32.294 32.500 0.039 0.000 0.717 399 K HN 0.175 nan 8.250 nan 0.000 0.438 400 R N 1.216 121.726 120.500 0.016 0.000 2.103 400 R HA -0.134 4.205 4.340 -0.000 0.000 0.242 400 R C 2.198 178.501 176.300 0.005 0.000 1.142 400 R CA 1.412 57.517 56.100 0.008 0.000 0.960 400 R CB -0.252 30.048 30.300 0.001 0.000 0.858 400 R HN 0.205 nan 8.270 nan 0.000 0.439 401 I N -0.115 120.457 120.570 0.003 0.000 2.193 401 I HA -0.189 3.981 4.170 -0.000 0.000 0.240 401 I C 2.565 178.690 176.117 0.014 0.000 1.084 401 I CA 1.096 62.398 61.300 0.002 0.000 1.365 401 I CB -0.453 37.544 38.000 -0.006 0.000 1.064 401 I HN 0.189 nan 8.210 nan 0.000 0.410 402 A N 0.936 123.769 122.820 0.020 0.000 1.940 402 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 402 A C 2.444 180.041 177.584 0.023 0.000 1.176 402 A CA 1.876 53.930 52.037 0.027 0.000 0.631 402 A CB -0.685 18.334 19.000 0.032 0.000 0.814 402 A HN 0.386 nan 8.150 nan 0.000 0.446 403 R N -0.648 119.863 120.500 0.018 0.000 2.066 403 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 403 R C 2.247 178.555 176.300 0.013 0.000 1.131 403 R CA 1.591 57.700 56.100 0.015 0.000 0.955 403 R CB -0.707 29.601 30.300 0.013 0.000 0.851 403 R HN 0.413 nan 8.270 nan 0.000 0.432 404 G N -0.377 108.429 108.800 0.010 0.000 2.422 404 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.218 404 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.218 404 G C 1.370 176.277 174.900 0.012 0.000 1.140 404 G CA 0.800 45.905 45.100 0.008 0.000 0.775 404 G HN 0.524 nan 8.290 nan 0.000 0.545 405 S N -0.503 115.207 115.700 0.017 0.000 2.528 405 S HA 0.357 4.827 4.470 -0.000 0.000 0.219 405 S C 1.643 176.257 174.600 0.025 0.000 0.985 405 S CA 0.758 58.973 58.200 0.024 0.000 0.914 405 S CB -0.001 63.220 63.200 0.035 0.000 0.776 405 S HN 1.436 nan 8.310 nan 0.000 0.526 406 G N 2.016 110.828 108.800 0.021 0.000 2.333 406 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.296 406 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.296 406 G C 0.071 174.985 174.900 0.023 0.000 1.059 406 G CA 0.470 45.581 45.100 0.019 0.000 1.050 406 G HN 1.175 nan 8.290 nan 0.000 0.508 407 T N -3.877 110.694 114.554 0.028 0.000 2.804 407 T HA 0.897 5.247 4.350 -0.000 0.000 0.290 407 T C 0.382 175.101 174.700 0.033 0.000 1.099 407 T CA 0.421 62.541 62.100 0.032 0.000 1.011 407 T CB 1.554 70.449 68.868 0.045 0.000 1.291 407 T HN 1.627 nan 8.240 nan 0.000 0.523 408 S N 0.306 116.027 115.700 0.035 0.000 2.565 408 S HA 0.474 4.944 4.470 -0.000 0.000 0.274 408 S C 1.523 176.149 174.600 0.043 0.000 1.309 408 S CA -0.136 58.084 58.200 0.035 0.000 1.043 408 S CB -0.033 63.186 63.200 0.032 0.000 0.939 408 S HN 1.222 nan 8.310 nan 0.000 0.504 409 T N -0.577 114.001 114.554 0.040 0.000 2.918 409 T HA -0.058 4.291 4.350 -0.000 0.000 0.271 409 T C 1.854 176.585 174.700 0.052 0.000 1.104 409 T CA 1.896 64.022 62.100 0.045 0.000 1.114 409 T CB -0.792 68.102 68.868 0.044 0.000 0.855 409 T HN 0.843 nan 8.240 nan 0.000 0.518 410 K N 2.040 122.470 120.400 0.050 0.000 2.025 410 K HA -0.088 4.231 4.320 -0.000 0.000 0.207 410 K C 2.040 178.684 176.600 0.074 0.000 1.049 410 K CA 1.609 57.929 56.287 0.055 0.000 0.933 410 K CB -1.302 31.225 32.500 0.045 0.000 0.714 410 K HN 0.611 nan 8.250 nan 0.000 0.438 411 D N 0.553 120.999 120.400 0.077 0.000 2.133 411 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 411 D C 1.994 178.381 176.300 0.144 0.000 0.997 411 D CA 1.817 55.885 54.000 0.113 0.000 0.840 411 D CB -0.161 40.694 40.800 0.093 0.000 0.947 411 D HN 0.205 nan 8.370 nan 0.000 0.452 412 V N 1.311 121.283 119.914 0.096 0.000 2.295 412 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 412 V C 2.289 178.419 176.094 0.060 0.000 1.049 412 V CA 1.639 63.982 62.300 0.072 0.000 1.024 412 V CB -0.355 31.495 31.823 0.045 0.000 0.648 412 V HN 0.165 nan 8.190 nan 0.000 0.447 413 K N 0.082 120.521 120.400 0.066 0.000 2.288 413 K HA -0.064 4.255 4.320 -0.000 0.000 0.201 413 K C 2.354 178.999 176.600 0.075 0.000 1.048 413 K CA 1.184 57.507 56.287 0.061 0.000 0.956 413 K CB -0.285 32.251 32.500 0.060 0.000 0.746 413 K HN 0.665 nan 8.250 nan 0.000 0.461 414 E N 2.060 122.328 120.200 0.113 0.000 2.012 414 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 414 E C 1.848 178.533 176.600 0.142 0.000 1.007 414 E CA 1.527 58.028 56.400 0.167 0.000 0.816 414 E CB -1.072 28.777 29.700 0.248 0.000 0.762 414 E HN 0.342 nan 8.360 nan 0.000 0.451 415 L N -0.227 121.055 121.223 0.097 0.000 2.034 415 L HA -0.219 4.121 4.340 -0.000 0.000 0.217 415 L C 2.795 179.538 176.870 -0.211 0.000 1.077 415 L CA 2.093 56.669 54.840 -0.440 0.000 0.769 415 L CB -0.228 41.560 42.059 -0.452 0.000 0.890 415 L HN 0.451 nan 8.230 nan 0.000 0.435 416 L N -0.438 120.756 121.223 -0.050 0.000 2.131 416 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 416 L C 2.161 179.093 176.870 0.103 0.000 1.092 416 L CA 1.127 55.997 54.840 0.049 0.000 0.759 416 L CB -0.718 41.369 42.059 0.045 0.000 0.903 416 L HN 0.373 nan 8.230 nan 0.000 0.435 417 D N -0.634 119.801 120.400 0.058 0.000 2.085 417 D HA -0.207 4.433 4.640 -0.000 0.000 0.199 417 D C 2.075 178.396 176.300 0.035 0.000 0.981 417 D CA 0.928 54.957 54.000 0.048 0.000 0.834 417 D CB -0.212 40.619 40.800 0.051 0.000 0.992 417 D HN 0.131 nan 8.370 nan 0.000 0.457 418 Q N -0.029 119.794 119.800 0.038 0.000 2.133 418 Q HA -0.242 4.098 4.340 -0.000 0.000 0.208 418 Q C 2.083 178.111 176.000 0.048 0.000 0.991 418 Q CA 1.578 57.402 55.803 0.035 0.000 0.867 418 Q CB -0.760 27.994 28.738 0.026 0.000 0.911 418 Q HN 0.552 nan 8.270 nan 0.000 0.417 419 Y N -0.410 119.856 120.300 -0.056 0.000 2.049 419 Y HA -0.304 4.246 4.550 -0.000 0.000 0.277 419 Y C 2.487 178.407 175.900 0.033 0.000 1.143 419 Y CA 3.307 61.427 58.100 0.034 0.000 1.115 419 Y CB -0.715 37.752 38.460 0.013 0.000 0.975 419 Y HN 0.209 nan 8.280 nan 0.000 0.487 420 R N 0.842 121.238 120.500 -0.174 0.000 2.133 420 R HA -0.252 4.088 4.340 -0.000 0.000 0.247 420 R C 1.957 178.111 176.300 -0.244 0.000 1.151 420 R CA 2.309 58.248 56.100 -0.268 0.000 0.971 420 R CB -1.582 28.670 30.300 -0.081 0.000 0.866 420 R HN 0.736 nan 8.270 nan 0.000 0.447 421 Q N -0.356 119.346 119.800 -0.162 0.000 1.891 421 Q HA -0.106 4.233 4.340 -0.000 0.000 0.214 421 Q C 2.547 178.388 176.000 -0.265 0.000 0.995 421 Q CA 1.891 57.595 55.803 -0.164 0.000 0.866 421 Q CB -0.228 28.449 28.738 -0.101 0.000 0.931 421 Q HN 0.606 nan 8.270 nan 0.000 0.422 422 M N 0.679 120.112 119.600 -0.279 0.000 2.146 422 M HA -0.293 4.187 4.480 -0.000 0.000 0.256 422 M C 2.260 178.174 176.300 -0.643 0.000 1.075 422 M CA 1.643 56.665 55.300 -0.462 0.000 1.082 422 M CB -0.463 31.970 32.600 -0.279 0.000 1.355 422 M HN 0.187 nan 8.290 nan 0.000 0.402 423 K N 1.159 121.208 120.400 -0.586 0.000 1.969 423 K HA -0.218 4.102 4.320 -0.000 0.000 0.216 423 K C 2.372 178.804 176.600 -0.280 0.000 1.048 423 K CA 2.513 58.487 56.287 -0.522 0.000 0.948 423 K CB -0.281 31.888 32.500 -0.552 0.000 0.726 423 K HN 0.204 nan 8.250 nan 0.000 0.442 424 K N 1.650 121.906 120.400 -0.240 0.000 2.113 424 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 424 K C 2.117 178.621 176.600 -0.159 0.000 1.047 424 K CA 1.848 58.044 56.287 -0.151 0.000 0.928 424 K CB -1.260 31.162 32.500 -0.129 0.000 0.716 424 K HN 0.421 nan 8.250 nan 0.000 0.446 425 L N -1.065 120.002 121.223 -0.260 0.000 2.021 425 L HA -0.190 4.149 4.340 -0.000 0.000 0.215 425 L C 2.586 179.278 176.870 -0.296 0.000 1.074 425 L CA 2.177 56.823 54.840 -0.323 0.000 0.760 425 L CB -0.285 41.480 42.059 -0.490 0.000 0.889 425 L HN 0.455 nan 8.230 nan 0.000 0.433 426 F N 0.488 120.321 119.950 -0.195 0.000 2.113 426 F HA -0.187 4.339 4.527 -0.000 0.000 0.297 426 F C 2.959 178.728 175.800 -0.051 0.000 1.103 426 F CA 1.814 59.747 58.000 -0.110 0.000 1.248 426 F CB -1.310 37.597 39.000 -0.153 0.000 0.999 426 F HN 0.019 nan 8.300 nan 0.000 0.475 427 K N -0.013 120.459 120.400 0.119 0.000 2.160 427 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 427 K C 1.507 178.132 176.600 0.041 0.000 1.047 427 K CA 1.725 58.055 56.287 0.071 0.000 0.930 427 K CB -1.601 30.913 32.500 0.023 0.000 0.720 427 K HN 0.412 nan 8.250 nan 0.000 0.450 428 S N -0.063 115.641 115.700 0.007 0.000 2.449 428 S HA 0.508 4.978 4.470 -0.000 0.000 0.237 428 S C 0.178 174.775 174.600 -0.006 0.000 1.214 428 S CA -0.880 57.316 58.200 -0.006 0.000 1.226 428 S CB -0.428 62.754 63.200 -0.031 0.000 0.904 428 S HN 0.341 nan 8.310 nan 0.000 0.490 429 M N 1.542 121.161 119.600 0.033 0.000 2.706 429 M HA 0.515 4.995 4.480 -0.000 0.000 0.304 429 M C 0.412 176.739 176.300 0.044 0.000 1.217 429 M CA -0.215 55.110 55.300 0.041 0.000 0.922 429 M CB 1.130 33.785 32.600 0.092 0.000 1.637 429 M HN 0.561 nan 8.290 nan 0.000 0.492 430 N N -0.414 118.308 118.700 0.036 0.000 2.457 430 N HA 0.569 5.309 4.740 -0.000 0.000 0.290 430 N C 0.275 175.805 175.510 0.034 0.000 1.232 430 N CA -0.064 53.005 53.050 0.031 0.000 0.852 430 N CB 0.735 39.233 38.487 0.019 0.000 1.313 430 N HN 0.656 nan 8.380 nan 0.000 0.522 431 K N -0.816 119.599 120.400 0.026 0.000 2.795 431 K HA 0.319 4.638 4.320 -0.000 0.000 0.223 431 K C 1.256 177.867 176.600 0.019 0.000 0.965 431 K CA 1.066 57.366 56.287 0.021 0.000 1.092 431 K CB -1.600 30.908 32.500 0.013 0.000 0.900 431 K HN 1.091 nan 8.250 nan 0.000 0.483 432 R N 0.452 120.965 120.500 0.022 0.000 3.534 432 R HA 0.518 4.857 4.340 -0.000 0.000 0.312 432 R C 0.777 177.093 176.300 0.026 0.000 1.419 432 R CA 0.495 56.607 56.100 0.019 0.000 1.262 432 R CB -0.870 29.439 30.300 0.015 0.000 1.437 432 R HN 0.832 nan 8.270 nan 0.000 0.627 433 Q N 0.098 119.917 119.800 0.032 0.000 2.506 433 Q HA 0.771 5.110 4.340 -0.000 0.000 0.242 433 Q C -0.057 175.965 176.000 0.036 0.000 1.060 433 Q CA 0.256 56.086 55.803 0.045 0.000 0.826 433 Q CB 0.264 29.043 28.738 0.068 0.000 1.169 433 Q HN 1.260 nan 8.270 nan 0.000 0.521 434 L N 0.000 121.243 121.223 0.033 0.000 2.949 434 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 434 L CA 0.000 54.857 54.840 0.028 0.000 0.813 434 L CB 0.000 42.071 42.059 0.021 0.000 0.961 434 L HN 0.000 nan 8.230 nan 0.000 0.502