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 3imb_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKIWSKEEVV NKLHEIKNKG YLSVPTDMFR TDDGVVGQIL ERQFGVQENN DATA SEQUENCE ITLGDLGEFE LKGMRNRKAK SNLTLFHKKP VAGQTVIQIF NRFGYVKPSS DATA SEQUENCE RNPEVMKKKL FTTIKGGRLN NLGLTLNAKH ASEINLYYQD EYLSTWDLNL DATA SEQUENCE SKIEKLVLVF AETIGRANSP EEQFHFTKAY MLTEINDITS LINDGVLVMD DATA SEQUENCE LCIDQDLSKS KGPHDRGPHL RIPISKLDKL YRNIERLL 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 0.000 176.326 176.300 0.044 0.000 1.140 1 M CA 0.000 55.328 55.300 0.046 0.000 0.988 1 M CB 0.000 32.629 32.600 0.047 0.000 1.302 2 K N 4.352 124.795 120.400 0.072 0.000 2.297 2 K HA 0.418 4.738 4.320 -0.000 0.000 0.286 2 K C -0.941 175.728 176.600 0.115 0.000 1.053 2 K CA -0.424 55.876 56.287 0.021 0.000 0.940 2 K CB 0.604 33.069 32.500 -0.058 0.000 1.019 2 K HN 0.522 nan 8.250 nan 0.000 0.475 3 I N 5.603 126.200 120.570 0.044 0.000 2.307 3 I HA 0.138 4.308 4.170 -0.000 0.000 0.289 3 I C -0.461 175.731 176.117 0.125 0.000 1.021 3 I CA -0.745 60.623 61.300 0.113 0.000 1.224 3 I CB -0.054 37.965 38.000 0.030 0.000 1.376 3 I HN 0.580 nan 8.210 nan 0.000 0.470 4 W N 5.120 126.485 121.300 0.108 0.000 2.238 4 W HA 0.308 4.968 4.660 -0.000 0.000 0.321 4 W C 1.131 177.803 176.519 0.255 0.000 1.293 4 W CA -0.080 57.382 57.345 0.195 0.000 1.204 4 W CB 0.579 30.212 29.460 0.288 0.000 1.167 4 W HN 0.562 nan 8.180 nan 0.000 0.553 5 S N 2.325 118.254 115.700 0.382 0.000 2.603 5 S HA 0.148 4.617 4.470 -0.000 0.000 0.268 5 S C 1.284 176.169 174.600 0.476 0.000 1.317 5 S CA -0.597 57.818 58.200 0.359 0.000 1.012 5 S CB 1.413 64.725 63.200 0.187 0.000 0.926 5 S HN 0.668 nan 8.310 nan 0.000 0.539 6 K N 0.826 121.490 120.400 0.440 0.000 2.074 6 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 6 K C 1.999 178.672 176.600 0.123 0.000 1.048 6 K CA 1.947 58.349 56.287 0.193 0.000 0.926 6 K CB -0.338 32.280 32.500 0.197 0.000 0.713 6 K HN 0.858 nan 8.250 nan 0.000 0.444 7 E N 0.435 120.723 120.200 0.146 0.000 2.077 7 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 7 E C 1.706 178.391 176.600 0.141 0.000 0.989 7 E CA 1.428 57.894 56.400 0.110 0.000 0.800 7 E CB 0.102 29.852 29.700 0.083 0.000 0.746 7 E HN 0.424 nan 8.360 nan 0.000 0.452 8 E N -0.184 120.139 120.200 0.205 0.000 2.106 8 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 8 E C 2.205 179.077 176.600 0.453 0.000 0.984 8 E CA 1.042 57.613 56.400 0.284 0.000 0.806 8 E CB 0.149 30.000 29.700 0.252 0.000 0.750 8 E HN 0.136 nan 8.360 nan 0.000 0.458 9 V N 1.036 121.215 119.914 0.441 0.000 2.332 9 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 9 V C 2.310 178.510 176.094 0.177 0.000 1.055 9 V CA 1.363 63.849 62.300 0.310 0.000 1.038 9 V CB -0.310 31.506 31.823 -0.012 0.000 0.651 9 V HN 0.138 nan 8.190 nan 0.000 0.450 10 V N 0.477 120.464 119.914 0.122 0.000 2.427 10 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 10 V C 2.286 178.506 176.094 0.210 0.000 1.051 10 V CA 1.909 64.286 62.300 0.128 0.000 1.048 10 V CB -0.832 31.049 31.823 0.097 0.000 0.666 10 V HN 0.555 nan 8.190 nan 0.000 0.456 11 N N 0.401 119.190 118.700 0.150 0.000 2.142 11 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 11 N C 1.827 177.395 175.510 0.097 0.000 1.023 11 N CA 1.223 54.340 53.050 0.112 0.000 0.852 11 N CB -0.348 38.182 38.487 0.071 0.000 0.998 11 N HN 0.332 nan 8.380 nan 0.000 0.424 12 K N 1.236 121.669 120.400 0.055 0.000 2.057 12 K HA 0.091 4.411 4.320 -0.000 0.000 0.206 12 K C 1.968 178.461 176.600 -0.179 0.000 1.050 12 K CA 0.710 56.910 56.287 -0.144 0.000 0.935 12 K CB -0.458 31.758 32.500 -0.473 0.000 0.715 12 K HN 0.111 nan 8.250 nan 0.000 0.439 13 L N -0.348 120.842 121.223 -0.055 0.000 2.046 13 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 13 L C 2.145 178.956 176.870 -0.100 0.000 1.077 13 L CA 1.622 56.430 54.840 -0.055 0.000 0.747 13 L CB -0.458 41.573 42.059 -0.047 0.000 0.896 13 L HN 0.356 nan 8.230 nan 0.000 0.432 14 H N -0.920 118.137 119.070 -0.023 0.000 2.321 14 H HA -0.219 4.337 4.556 -0.000 0.000 0.300 14 H C 2.212 177.538 175.328 -0.003 0.000 1.087 14 H CA 1.780 57.824 56.048 -0.007 0.000 1.319 14 H CB 0.047 29.805 29.762 -0.006 0.000 1.379 14 H HN 0.335 nan 8.280 nan 0.000 0.501 15 E N 0.695 120.948 120.200 0.088 0.000 2.058 15 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 15 E C 1.940 178.551 176.600 0.018 0.000 0.997 15 E CA 1.564 57.983 56.400 0.033 0.000 0.801 15 E CB -0.156 29.538 29.700 -0.011 0.000 0.746 15 E HN 0.467 nan 8.360 nan 0.000 0.450 16 I N 0.816 121.376 120.570 -0.017 0.000 2.202 16 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 16 I C 2.760 178.951 176.117 0.123 0.000 1.091 16 I CA 1.303 62.619 61.300 0.026 0.000 1.368 16 I CB -0.322 37.656 38.000 -0.038 0.000 1.058 16 I HN 0.116 nan 8.210 nan 0.000 0.410 17 K N 1.079 121.540 120.400 0.101 0.000 2.103 17 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 17 K C 1.709 178.431 176.600 0.203 0.000 1.048 17 K CA 1.668 58.050 56.287 0.159 0.000 0.930 17 K CB -0.051 32.459 32.500 0.017 0.000 0.716 17 K HN 0.249 nan 8.250 nan 0.000 0.444 18 N N 1.108 119.877 118.700 0.116 0.000 2.520 18 N HA -0.096 4.644 4.740 -0.000 0.000 0.185 18 N C 0.678 176.212 175.510 0.040 0.000 1.068 18 N CA 0.878 53.976 53.050 0.080 0.000 0.911 18 N CB 0.107 38.636 38.487 0.069 0.000 0.961 18 N HN 0.277 nan 8.380 nan 0.000 0.446 19 K N 0.311 120.740 120.400 0.049 0.000 2.487 19 K HA 0.116 4.436 4.320 -0.000 0.000 0.192 19 K C 1.156 177.732 176.600 -0.040 0.000 1.027 19 K CA 0.269 56.572 56.287 0.027 0.000 1.054 19 K CB 0.114 32.652 32.500 0.064 0.000 0.824 19 K HN 0.162 nan 8.250 nan 0.000 0.510 20 G N 1.485 110.173 108.800 -0.187 0.000 2.566 20 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.280 20 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.280 20 G C -0.648 173.969 174.900 -0.473 0.000 1.225 20 G CA -0.274 44.475 45.100 -0.584 0.000 0.966 20 G HN 0.276 nan 8.290 nan 0.000 0.560 21 Y N 0.714 120.875 120.300 -0.232 0.000 2.531 21 Y HA 0.490 5.040 4.550 -0.000 0.000 0.347 21 Y C 1.253 177.159 175.900 0.009 0.000 1.024 21 Y CA -0.101 57.955 58.100 -0.074 0.000 1.306 21 Y CB 0.378 38.781 38.460 -0.096 0.000 1.149 21 Y HN 0.456 nan 8.280 nan 0.000 0.527 22 L N 3.331 124.676 121.223 0.203 0.000 2.349 22 L HA 0.280 4.620 4.340 -0.000 0.000 0.275 22 L C 0.443 177.473 176.870 0.267 0.000 1.115 22 L CA -0.178 54.798 54.840 0.227 0.000 0.820 22 L CB 0.817 43.044 42.059 0.279 0.000 1.135 22 L HN 0.570 nan 8.230 nan 0.000 0.445 23 S N 1.386 117.205 115.700 0.197 0.000 2.652 23 S HA 0.340 4.809 4.470 -0.000 0.000 0.270 23 S C -0.185 174.553 174.600 0.229 0.000 1.243 23 S CA -0.756 57.550 58.200 0.177 0.000 0.999 23 S CB 1.726 64.985 63.200 0.098 0.000 0.973 23 S HN 0.289 nan 8.310 nan 0.000 0.544 24 V N 4.117 124.171 119.914 0.234 0.000 2.415 24 V HA 0.184 4.304 4.120 -0.000 0.000 0.267 24 V C -2.123 174.068 176.094 0.162 0.000 1.042 24 V CA -1.513 60.930 62.300 0.239 0.000 1.000 24 V CB -0.124 31.887 31.823 0.313 0.000 1.015 24 V HN 0.658 nan 8.190 nan 0.000 0.478 25 P HA 0.044 nan 4.420 nan 0.000 0.266 25 P C 1.314 178.688 177.300 0.123 0.000 1.195 25 P CA 0.155 63.322 63.100 0.111 0.000 0.768 25 P CB 0.495 32.254 31.700 0.098 0.000 0.838 26 T N -1.651 112.959 114.554 0.093 0.000 2.803 26 T HA -0.213 4.137 4.350 -0.000 0.000 0.269 26 T C 1.112 175.885 174.700 0.122 0.000 1.052 26 T CA 1.580 63.739 62.100 0.099 0.000 1.136 26 T CB -0.693 68.211 68.868 0.060 0.000 0.864 26 T HN 0.228 nan 8.240 nan 0.000 0.467 27 D N 0.467 120.925 120.400 0.097 0.000 2.312 27 D HA 0.166 4.806 4.640 -0.000 0.000 0.211 27 D C 1.785 178.139 176.300 0.089 0.000 0.964 27 D CA 0.692 54.741 54.000 0.083 0.000 0.877 27 D CB -0.137 40.699 40.800 0.061 0.000 0.924 27 D HN 0.506 nan 8.370 nan 0.000 0.515 28 M N -1.030 118.639 119.600 0.116 0.000 2.514 28 M HA 0.100 4.580 4.480 -0.000 0.000 0.258 28 M C 0.348 176.721 176.300 0.122 0.000 1.159 28 M CA -0.320 55.040 55.300 0.102 0.000 1.116 28 M CB 0.591 33.252 32.600 0.100 0.000 1.333 28 M HN -0.144 nan 8.290 nan 0.000 0.487 29 F N 3.505 123.484 119.950 0.049 0.000 2.608 29 F HA 0.013 4.539 4.527 -0.000 0.000 0.380 29 F C 1.092 176.920 175.800 0.046 0.000 1.083 29 F CA 0.585 58.618 58.000 0.056 0.000 1.266 29 F CB 0.375 39.410 39.000 0.058 0.000 1.076 29 F HN 0.175 nan 8.300 nan 0.000 0.574 30 R N 2.388 122.320 120.500 -0.947 0.000 2.490 30 R HA 0.150 4.490 4.340 -0.000 0.000 0.410 30 R C -0.535 175.342 176.300 -0.704 0.000 0.876 30 R CA 0.088 55.768 56.100 -0.700 0.000 1.061 30 R CB -1.032 29.107 30.300 -0.268 0.000 1.553 30 R HN 0.569 nan 8.270 nan 0.000 0.593 31 T N 0.703 114.550 114.554 -1.179 0.000 3.506 31 T HA -0.188 4.162 4.350 -0.000 0.000 0.407 31 T C -0.717 173.880 174.700 -0.173 0.000 0.766 31 T CA 1.667 63.515 62.100 -0.420 0.000 2.070 31 T CB -1.088 67.676 68.868 -0.174 0.000 1.712 31 T HN 0.646 nan 8.240 nan 0.000 0.692 32 D N -0.080 120.250 120.400 -0.117 0.000 2.696 32 D HA 0.337 4.977 4.640 -0.000 0.000 0.251 32 D C 0.741 177.063 176.300 0.037 0.000 1.188 32 D CA -0.887 53.089 54.000 -0.040 0.000 0.876 32 D CB 1.255 42.014 40.800 -0.068 0.000 1.334 32 D HN 0.039 nan 8.370 nan 0.000 0.540 33 D N 2.411 122.840 120.400 0.048 0.000 2.149 33 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 33 D C 1.696 178.034 176.300 0.063 0.000 0.990 33 D CA 1.144 55.188 54.000 0.072 0.000 0.839 33 D CB 0.098 40.933 40.800 0.059 0.000 0.948 33 D HN 0.625 nan 8.370 nan 0.000 0.460 34 G N 0.724 109.549 108.800 0.040 0.000 2.776 34 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.209 34 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.209 34 G C 1.595 176.484 174.900 -0.018 0.000 1.145 34 G CA 0.018 45.131 45.100 0.021 0.000 0.791 34 G HN 0.224 nan 8.290 nan 0.000 0.530 35 V N 0.268 120.169 119.914 -0.022 0.000 2.594 35 V HA -0.152 3.968 4.120 -0.000 0.000 0.253 35 V C 2.691 178.635 176.094 -0.249 0.000 1.069 35 V CA 1.914 64.174 62.300 -0.068 0.000 1.082 35 V CB 0.016 31.858 31.823 0.032 0.000 0.680 35 V HN 0.232 nan 8.190 nan 0.000 0.469 36 V N 0.793 120.493 119.914 -0.356 0.000 2.332 36 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 36 V C 2.433 178.464 176.094 -0.106 0.000 1.055 36 V CA 2.622 64.634 62.300 -0.481 0.000 1.038 36 V CB -0.829 30.834 31.823 -0.266 0.000 0.651 36 V HN 0.604 nan 8.190 nan 0.000 0.450 37 G N -1.622 107.136 108.800 -0.070 0.000 2.421 37 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.217 37 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.217 37 G C 1.436 176.299 174.900 -0.061 0.000 1.143 37 G CA 0.580 45.645 45.100 -0.058 0.000 0.784 37 G HN 0.523 nan 8.290 nan 0.000 0.541 38 Q N 0.318 120.088 119.800 -0.049 0.000 2.079 38 Q HA 0.016 4.356 4.340 -0.000 0.000 0.200 38 Q C 2.670 178.663 176.000 -0.013 0.000 0.974 38 Q CA 0.810 56.598 55.803 -0.026 0.000 0.840 38 Q CB -0.301 28.429 28.738 -0.013 0.000 0.898 38 Q HN 0.564 nan 8.270 nan 0.000 0.430 39 I N 0.283 120.844 120.570 -0.014 0.000 2.252 39 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 39 I C 2.246 178.381 176.117 0.029 0.000 1.102 39 I CA 0.472 61.798 61.300 0.043 0.000 1.385 39 I CB -0.258 37.788 38.000 0.077 0.000 1.064 39 I HN 0.129 nan 8.210 nan 0.000 0.414 40 L N 0.998 122.187 121.223 -0.057 0.000 2.042 40 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 40 L C 2.375 179.189 176.870 -0.094 0.000 1.076 40 L CA 1.937 56.615 54.840 -0.270 0.000 0.749 40 L CB -0.644 41.136 42.059 -0.464 0.000 0.893 40 L HN 0.206 nan 8.230 nan 0.000 0.432 41 E N -1.136 119.016 120.200 -0.081 0.000 2.051 41 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 41 E C 2.209 178.834 176.600 0.041 0.000 0.991 41 E CA 0.881 57.258 56.400 -0.039 0.000 0.799 41 E CB -0.066 29.608 29.700 -0.044 0.000 0.748 41 E HN 0.297 nan 8.360 nan 0.000 0.449 42 R N 0.739 121.261 120.500 0.036 0.000 2.105 42 R HA -0.105 4.235 4.340 -0.000 0.000 0.239 42 R C 2.182 178.519 176.300 0.061 0.000 1.135 42 R CA 0.996 57.129 56.100 0.055 0.000 0.967 42 R CB -0.639 29.692 30.300 0.052 0.000 0.861 42 R HN 0.273 nan 8.270 nan 0.000 0.442 43 Q N -0.645 119.182 119.800 0.044 0.000 2.181 43 Q HA -0.059 4.281 4.340 -0.000 0.000 0.205 43 Q C 1.467 177.413 176.000 -0.090 0.000 0.980 43 Q CA 1.116 56.909 55.803 -0.017 0.000 0.862 43 Q CB -0.135 28.570 28.738 -0.055 0.000 0.905 43 Q HN 0.334 nan 8.270 nan 0.000 0.429 44 F N -0.441 119.435 119.950 -0.123 0.000 2.664 44 F HA 0.218 4.745 4.527 -0.000 0.000 0.301 44 F C 1.392 177.243 175.800 0.084 0.000 1.126 44 F CA 0.368 58.274 58.000 -0.155 0.000 1.373 44 F CB 0.325 39.038 39.000 -0.477 0.000 1.042 44 F HN 0.166 nan 8.300 nan 0.000 0.535 45 G N 0.523 109.448 108.800 0.208 0.000 2.166 45 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 45 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 45 G C 0.028 175.031 174.900 0.172 0.000 0.986 45 G CA 0.244 45.461 45.100 0.196 0.000 0.683 45 G HN 0.153 nan 8.290 nan 0.000 0.527 46 V N 3.387 123.385 119.914 0.140 0.000 2.385 46 V HA 0.414 4.534 4.120 -0.000 0.000 0.269 46 V C 0.946 177.075 176.094 0.058 0.000 1.043 46 V CA -0.460 61.894 62.300 0.091 0.000 0.906 46 V CB 1.447 33.291 31.823 0.034 0.000 0.995 46 V HN 0.630 nan 8.190 nan 0.000 0.467 47 Q N 3.853 123.685 119.800 0.054 0.000 2.443 47 Q HA 0.202 4.542 4.340 -0.000 0.000 0.232 47 Q C 0.076 176.090 176.000 0.024 0.000 1.026 47 Q CA -0.416 55.410 55.803 0.038 0.000 0.924 47 Q CB 1.070 29.830 28.738 0.037 0.000 1.256 47 Q HN 0.790 nan 8.270 nan 0.000 0.519 48 E N 1.347 121.557 120.200 0.018 0.000 2.366 48 E HA 0.053 4.403 4.350 -0.000 0.000 0.266 48 E C -0.923 175.681 176.600 0.007 0.000 1.015 48 E CA 0.071 56.477 56.400 0.009 0.000 0.906 48 E CB 0.289 29.993 29.700 0.007 0.000 0.979 48 E HN 0.736 nan 8.360 nan 0.000 0.443 49 N N 1.774 120.475 118.700 0.003 0.000 2.494 49 N HA 0.209 4.949 4.740 -0.000 0.000 0.270 49 N C -1.116 174.393 175.510 -0.001 0.000 1.285 49 N CA -0.901 52.151 53.050 0.003 0.000 0.812 49 N CB 0.799 39.291 38.487 0.008 0.000 1.557 49 N HN 0.375 nan 8.380 nan 0.000 0.487 50 N N 0.241 118.940 118.700 -0.002 0.000 2.282 50 N HA 0.237 4.977 4.740 -0.000 0.000 0.240 50 N C -0.793 174.719 175.510 0.002 0.000 1.182 50 N CA -0.383 52.664 53.050 -0.005 0.000 0.874 50 N CB 0.341 38.820 38.487 -0.014 0.000 1.126 50 N HN 0.465 nan 8.380 nan 0.000 0.516 51 I N 1.316 121.889 120.570 0.004 0.000 2.575 51 I HA 0.046 4.216 4.170 -0.000 0.000 0.285 51 I C 1.543 177.663 176.117 0.004 0.000 1.085 51 I CA 0.135 61.437 61.300 0.003 0.000 1.403 51 I CB 1.367 39.369 38.000 0.004 0.000 1.409 51 I HN 0.319 nan 8.210 nan 0.000 0.557 52 T N 4.144 118.695 114.554 -0.004 0.000 3.081 52 T HA 0.222 4.572 4.350 -0.000 0.000 0.250 52 T C 0.714 175.395 174.700 -0.031 0.000 1.100 52 T CA -0.162 61.929 62.100 -0.015 0.000 1.038 52 T CB -0.168 68.683 68.868 -0.028 0.000 0.962 52 T HN 0.374 nan 8.240 nan 0.000 0.516 53 L N 1.389 122.599 121.223 -0.022 0.000 2.472 53 L HA 0.581 4.921 4.340 -0.000 0.000 0.260 53 L C 1.245 178.103 176.870 -0.019 0.000 1.209 53 L CA -0.991 53.834 54.840 -0.025 0.000 0.817 53 L CB -0.238 41.812 42.059 -0.016 0.000 1.106 53 L HN 0.157 nan 8.230 nan 0.000 0.479 54 G N 0.257 109.044 108.800 -0.022 0.000 2.340 54 G HA2 0.064 4.024 3.960 -0.000 0.000 0.245 54 G HA3 0.064 4.024 3.960 -0.000 0.000 0.245 54 G C 0.632 175.525 174.900 -0.012 0.000 1.294 54 G CA -0.195 44.895 45.100 -0.017 0.000 0.896 54 G HN 0.923 nan 8.290 nan 0.000 0.522 55 D N 1.700 122.081 120.400 -0.030 0.000 2.263 55 D HA -0.157 4.483 4.640 -0.000 0.000 0.208 55 D C 1.648 177.941 176.300 -0.011 0.000 0.971 55 D CA 0.823 54.806 54.000 -0.030 0.000 0.867 55 D CB -0.034 40.728 40.800 -0.064 0.000 0.929 55 D HN 0.406 nan 8.370 nan 0.000 0.492 56 L N -1.002 120.205 121.223 -0.027 0.000 2.818 56 L HA 0.421 4.761 4.340 -0.000 0.000 0.243 56 L C 1.716 178.716 176.870 0.216 0.000 1.185 56 L CA 0.044 54.921 54.840 0.063 0.000 0.988 56 L CB 0.104 42.088 42.059 -0.124 0.000 1.292 56 L HN 0.294 nan 8.230 nan 0.000 0.519 57 G N 0.849 109.705 108.800 0.094 0.000 5.306 57 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.318 57 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.318 57 G C 0.940 175.776 174.900 -0.106 0.000 1.413 57 G CA 0.510 45.626 45.100 0.027 0.000 0.981 57 G HN 0.369 nan 8.290 nan 0.000 0.788 58 E N 0.248 120.287 120.200 -0.269 0.000 2.204 58 E HA 0.174 4.523 4.350 -0.000 0.000 0.194 58 E C 0.327 176.482 176.600 -0.742 0.000 0.989 58 E CA 0.941 56.935 56.400 -0.678 0.000 0.824 58 E CB -0.011 28.910 29.700 -1.300 0.000 0.756 58 E HN 0.461 nan 8.360 nan 0.000 0.477 59 F N -0.530 119.411 119.950 -0.016 0.000 2.620 59 F HA 0.382 4.909 4.527 -0.000 0.000 0.320 59 F C -0.223 175.509 175.800 -0.114 0.000 1.069 59 F CA -1.403 56.554 58.000 -0.071 0.000 0.953 59 F CB 1.337 40.270 39.000 -0.111 0.000 1.322 59 F HN -0.336 nan 8.300 nan 0.000 0.479 60 E N 1.410 121.658 120.200 0.079 0.000 2.165 60 E HA 0.503 4.853 4.350 -0.000 0.000 0.266 60 E C -1.674 174.849 176.600 -0.129 0.000 0.889 60 E CA -0.349 56.031 56.400 -0.033 0.000 0.756 60 E CB 1.153 30.852 29.700 -0.002 0.000 1.131 60 E HN 0.637 nan 8.360 nan 0.000 0.411 61 L N 4.676 125.757 121.223 -0.237 0.000 2.367 61 L HA 0.359 4.699 4.340 -0.000 0.000 0.275 61 L C 0.076 176.804 176.870 -0.237 0.000 1.129 61 L CA -0.160 54.471 54.840 -0.348 0.000 0.839 61 L CB 0.517 42.270 42.059 -0.510 0.000 1.133 61 L HN 0.396 nan 8.230 nan 0.000 0.453 62 K N 2.948 123.204 120.400 -0.240 0.000 2.443 62 K HA 0.554 4.874 4.320 -0.000 0.000 0.252 62 K C -0.313 176.146 176.600 -0.236 0.000 0.933 62 K CA -0.498 55.675 56.287 -0.190 0.000 0.792 62 K CB 2.214 34.628 32.500 -0.143 0.000 1.185 62 K HN 0.678 nan 8.250 nan 0.000 0.425 63 G N 1.532 110.232 108.800 -0.166 0.000 2.432 63 G HA2 0.762 4.722 3.960 -0.000 0.000 0.331 63 G HA3 0.762 4.722 3.960 -0.000 0.000 0.331 63 G C -0.978 173.902 174.900 -0.033 0.000 1.170 63 G CA -0.564 44.481 45.100 -0.090 0.000 0.943 63 G HN 0.494 nan 8.290 nan 0.000 0.483 64 M N 1.360 120.966 119.600 0.011 0.000 2.322 64 M HA 0.411 4.891 4.480 -0.000 0.000 0.285 64 M C -0.546 175.904 176.300 0.249 0.000 1.119 64 M CA -0.714 54.648 55.300 0.102 0.000 0.953 64 M CB 2.036 34.684 32.600 0.080 0.000 1.701 64 M HN 0.526 nan 8.290 nan 0.000 0.479 65 R N 2.247 122.890 120.500 0.238 0.000 2.570 65 R HA 0.032 4.372 4.340 -0.000 0.000 0.277 65 R C -0.029 176.423 176.300 0.253 0.000 1.039 65 R CA 0.041 56.289 56.100 0.247 0.000 1.065 65 R CB 0.103 30.539 30.300 0.226 0.000 0.964 65 R HN 0.509 nan 8.270 nan 0.000 0.428 66 N N 2.830 121.655 118.700 0.209 0.000 3.178 66 N HA -0.028 4.712 4.740 -0.000 0.000 0.300 66 N C -0.733 174.813 175.510 0.060 0.000 1.242 66 N CA -0.062 53.070 53.050 0.137 0.000 1.192 66 N CB 0.158 38.697 38.487 0.087 0.000 1.463 66 N HN 0.229 nan 8.380 nan 0.000 0.539 67 R N 1.153 121.695 120.500 0.068 0.000 2.641 67 R HA 0.093 4.433 4.340 -0.000 0.000 0.269 67 R C 1.267 177.569 176.300 0.002 0.000 1.074 67 R CA -0.148 55.973 56.100 0.036 0.000 1.133 67 R CB 0.407 30.735 30.300 0.047 0.000 1.029 67 R HN 0.358 nan 8.270 nan 0.000 0.488 68 K N 1.180 121.577 120.400 -0.005 0.000 2.002 68 K HA -0.064 4.256 4.320 -0.000 0.000 0.209 68 K C 0.568 177.156 176.600 -0.020 0.000 1.048 68 K CA 1.995 58.271 56.287 -0.019 0.000 0.930 68 K CB 0.057 32.549 32.500 -0.014 0.000 0.714 68 K HN 0.628 nan 8.250 nan 0.000 0.438 69 A N 1.880 124.695 122.820 -0.008 0.000 2.341 69 A HA 0.240 4.560 4.320 -0.000 0.000 0.326 69 A C -0.855 176.733 177.584 0.007 0.000 1.402 69 A CA -0.477 51.556 52.037 -0.006 0.000 0.957 69 A CB 0.176 19.172 19.000 -0.005 0.000 1.151 69 A HN 0.087 nan 8.150 nan 0.000 0.533 70 K N 1.741 122.147 120.400 0.010 0.000 2.174 70 K HA 0.405 4.725 4.320 -0.000 0.000 0.275 70 K C 0.289 176.908 176.600 0.032 0.000 1.015 70 K CA -0.265 56.044 56.287 0.037 0.000 0.933 70 K CB 1.059 33.596 32.500 0.062 0.000 1.025 70 K HN 0.683 nan 8.250 nan 0.000 0.463 71 S N 1.911 117.635 115.700 0.039 0.000 2.580 71 S HA 0.021 4.491 4.470 -0.000 0.000 0.266 71 S C 0.370 174.992 174.600 0.035 0.000 1.354 71 S CA -0.626 57.590 58.200 0.028 0.000 1.008 71 S CB 0.223 63.440 63.200 0.029 0.000 0.898 71 S HN 0.490 nan 8.310 nan 0.000 0.555 72 N N 0.602 119.312 118.700 0.016 0.000 2.415 72 N HA 0.165 4.905 4.740 -0.000 0.000 0.248 72 N C -0.446 175.082 175.510 0.029 0.000 1.271 72 N CA -0.450 52.609 53.050 0.014 0.000 0.913 72 N CB -0.019 38.460 38.487 -0.013 0.000 1.129 72 N HN 0.469 nan 8.380 nan 0.000 0.444 73 L N 1.052 122.293 121.223 0.031 0.000 2.313 73 L HA 0.217 4.557 4.340 -0.000 0.000 0.282 73 L C -0.102 176.766 176.870 -0.003 0.000 1.092 73 L CA 0.151 55.008 54.840 0.028 0.000 0.831 73 L CB 0.203 42.286 42.059 0.039 0.000 1.159 73 L HN 0.399 nan 8.230 nan 0.000 0.442 74 T N 7.074 121.627 114.554 -0.002 0.000 2.737 74 T HA 0.253 4.603 4.350 -0.000 0.000 0.296 74 T C 1.498 176.149 174.700 -0.082 0.000 0.922 74 T CA -0.145 61.923 62.100 -0.053 0.000 1.079 74 T CB 0.387 69.253 68.868 -0.004 0.000 0.892 74 T HN 0.579 nan 8.240 nan 0.000 0.514 75 L N 3.308 124.447 121.223 -0.140 0.000 2.084 75 L HA 0.280 4.620 4.340 -0.000 0.000 0.202 75 L C 0.415 177.339 176.870 0.089 0.000 1.074 75 L CA 0.820 55.641 54.840 -0.031 0.000 0.757 75 L CB -0.078 41.949 42.059 -0.054 0.000 0.918 75 L HN 0.699 nan 8.230 nan 0.000 0.444 76 F N -4.124 115.742 119.950 -0.140 0.000 2.858 76 F HA 0.493 5.020 4.527 -0.000 0.000 0.319 76 F C -0.849 174.765 175.800 -0.310 0.000 1.166 76 F CA -1.400 56.516 58.000 -0.141 0.000 0.899 76 F CB 0.857 39.847 39.000 -0.017 0.000 1.332 76 F HN -0.232 nan 8.300 nan 0.000 0.461 77 H N 0.686 119.878 119.070 0.203 0.000 2.529 77 H HA 0.709 5.265 4.556 -0.000 0.000 0.348 77 H C -1.313 174.189 175.328 0.290 0.000 1.152 77 H CA -0.969 55.138 56.048 0.097 0.000 1.202 77 H CB 2.264 32.007 29.762 -0.031 0.000 1.562 77 H HN 0.591 nan 8.280 nan 0.000 0.515 78 K N 2.120 122.757 120.400 0.394 0.000 2.570 78 K HA 0.158 4.478 4.320 -0.000 0.000 0.256 78 K C -1.121 175.740 176.600 0.435 0.000 0.939 78 K CA -0.805 55.721 56.287 0.398 0.000 0.833 78 K CB 1.474 34.271 32.500 0.496 0.000 1.318 78 K HN 0.682 nan 8.250 nan 0.000 0.433 79 K N 4.056 124.594 120.400 0.230 0.000 2.219 79 K HA 0.398 4.718 4.320 -0.000 0.000 0.258 79 K C -2.109 174.325 176.600 -0.276 0.000 1.008 79 K CA -1.350 54.983 56.287 0.077 0.000 0.928 79 K CB 0.245 32.741 32.500 -0.007 0.000 0.983 79 K HN 0.304 nan 8.250 nan 0.000 0.484 80 P HA -0.085 nan 4.420 nan 0.000 0.271 80 P C 0.353 177.330 177.300 -0.537 0.000 1.218 80 P CA -0.373 61.936 63.100 -1.318 0.000 0.780 80 P CB 1.238 31.992 31.700 -1.576 0.000 0.901 81 V N 1.143 120.833 119.914 -0.374 0.000 3.174 81 V HA 0.256 4.376 4.120 -0.000 0.000 0.254 81 V C 0.596 176.610 176.094 -0.134 0.000 1.120 81 V CA 1.428 63.624 62.300 -0.173 0.000 1.114 81 V CB -0.408 31.367 31.823 -0.080 0.000 0.756 81 V HN 0.806 nan 8.190 nan 0.000 0.467 82 A N -1.967 120.760 122.820 -0.155 0.000 2.587 82 A HA 0.809 5.129 4.320 -0.000 0.000 0.293 82 A C 0.251 177.797 177.584 -0.065 0.000 1.087 82 A CA 0.176 52.174 52.037 -0.065 0.000 0.692 82 A CB 1.207 20.215 19.000 0.013 0.000 1.291 82 A HN 1.504 nan 8.150 nan 0.000 0.407 83 G N 0.112 108.916 108.800 0.006 0.000 2.508 83 G HA2 0.010 3.970 3.960 -0.000 0.000 0.220 83 G HA3 0.010 3.970 3.960 -0.000 0.000 0.220 83 G C -0.541 174.317 174.900 -0.069 0.000 1.287 83 G CA -0.237 44.873 45.100 0.016 0.000 0.916 83 G HN 1.055 nan 8.290 nan 0.000 0.574 84 Q N 1.440 121.178 119.800 -0.103 0.000 2.361 84 Q HA 0.374 4.714 4.340 -0.000 0.000 0.276 84 Q C 1.265 177.212 176.000 -0.089 0.000 1.022 84 Q CA 0.887 56.651 55.803 -0.066 0.000 0.898 84 Q CB 0.576 29.294 28.738 -0.032 0.000 1.246 84 Q HN 1.078 nan 8.270 nan 0.000 0.410 85 T N -2.359 112.167 114.554 -0.048 0.000 2.828 85 T HA 0.198 4.548 4.350 -0.000 0.000 0.290 85 T C 1.463 176.167 174.700 0.007 0.000 1.019 85 T CA -0.735 61.337 62.100 -0.047 0.000 1.031 85 T CB 0.611 69.464 68.868 -0.025 0.000 1.001 85 T HN 0.272 nan 8.240 nan 0.000 0.531 86 V N 1.511 121.439 119.914 0.024 0.000 2.343 86 V HA -0.125 3.995 4.120 -0.000 0.000 0.247 86 V C 2.573 178.731 176.094 0.106 0.000 1.051 86 V CA 1.303 63.658 62.300 0.092 0.000 1.036 86 V CB -0.853 31.031 31.823 0.102 0.000 0.654 86 V HN 0.778 nan 8.190 nan 0.000 0.451 87 I N -0.158 120.453 120.570 0.068 0.000 2.315 87 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 87 I C 2.549 178.758 176.117 0.155 0.000 1.117 87 I CA 1.422 62.785 61.300 0.104 0.000 1.404 87 I CB -1.272 36.752 38.000 0.041 0.000 1.071 87 I HN 0.446 nan 8.210 nan 0.000 0.419 88 Q N 0.403 120.257 119.800 0.091 0.000 2.084 88 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 88 Q C 2.396 178.460 176.000 0.106 0.000 0.978 88 Q CA 1.459 57.304 55.803 0.070 0.000 0.844 88 Q CB -0.062 28.697 28.738 0.035 0.000 0.898 88 Q HN 0.481 nan 8.270 nan 0.000 0.426 89 I N -0.172 120.498 120.570 0.167 0.000 2.252 89 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 89 I C 2.134 178.430 176.117 0.300 0.000 1.102 89 I CA 0.895 62.368 61.300 0.289 0.000 1.385 89 I CB -0.283 37.860 38.000 0.238 0.000 1.064 89 I HN 0.164 nan 8.210 nan 0.000 0.414 90 F N 2.432 122.421 119.950 0.064 0.000 2.095 90 F HA -0.281 4.246 4.527 0.000 0.000 0.298 90 F C 2.316 178.093 175.800 -0.038 0.000 1.104 90 F CA 1.837 59.830 58.000 -0.011 0.000 1.232 90 F CB -0.468 38.495 39.000 -0.062 0.000 0.987 90 F HN 0.064 nan 8.300 nan 0.000 0.475 91 N N 0.499 119.165 118.700 -0.058 0.000 2.069 91 N HA -0.206 4.534 4.740 -0.000 0.000 0.191 91 N C 2.068 177.408 175.510 -0.283 0.000 1.031 91 N CA 1.631 54.561 53.050 -0.200 0.000 0.852 91 N CB -0.571 37.896 38.487 -0.033 0.000 1.018 91 N HN 0.381 nan 8.380 nan 0.000 0.423 92 R N -0.590 119.751 120.500 -0.265 0.000 2.057 92 R HA 0.026 4.366 4.340 -0.000 0.000 0.229 92 R C 1.256 177.195 176.300 -0.603 0.000 1.136 92 R CA 1.276 57.073 56.100 -0.505 0.000 0.952 92 R CB -0.138 29.724 30.300 -0.730 0.000 0.848 92 R HN 0.127 nan 8.270 nan 0.000 0.430 93 F N 0.036 119.886 119.950 -0.168 0.000 2.731 93 F HA 0.350 4.877 4.527 -0.000 0.000 0.298 93 F C 1.331 177.079 175.800 -0.085 0.000 1.106 93 F CA 0.105 58.038 58.000 -0.111 0.000 1.329 93 F CB -0.008 38.954 39.000 -0.064 0.000 1.100 93 F HN 0.071 nan 8.300 nan 0.000 0.592 94 G N -0.133 108.562 108.800 -0.176 0.000 2.636 94 G HA2 0.294 4.254 3.960 -0.000 0.000 0.246 94 G HA3 0.294 4.254 3.960 -0.000 0.000 0.246 94 G C -1.221 173.500 174.900 -0.299 0.000 1.216 94 G CA -0.034 44.779 45.100 -0.478 0.000 0.854 94 G HN 0.296 nan 8.290 nan 0.000 0.572 95 Y N -2.445 117.764 120.300 -0.152 0.000 2.588 95 Y HA 0.613 5.163 4.550 0.000 0.000 0.343 95 Y C -0.680 175.195 175.900 -0.042 0.000 1.065 95 Y CA -1.692 56.361 58.100 -0.078 0.000 1.038 95 Y CB 1.203 39.653 38.460 -0.016 0.000 1.297 95 Y HN 0.365 nan 8.280 nan 0.000 0.467 96 V N 2.702 122.698 119.914 0.136 0.000 2.383 96 V HA 0.533 4.652 4.120 -0.000 0.000 0.275 96 V C -0.300 175.889 176.094 0.160 0.000 1.036 96 V CA -0.544 61.809 62.300 0.088 0.000 0.889 96 V CB 0.923 32.770 31.823 0.041 0.000 0.985 96 V HN 0.784 nan 8.190 nan 0.000 0.459 97 K N 5.793 126.289 120.400 0.160 0.000 2.557 97 K HA 0.498 4.818 4.320 -0.000 0.000 0.261 97 K C -3.059 173.623 176.600 0.136 0.000 0.932 97 K CA -1.717 54.676 56.287 0.176 0.000 0.829 97 K CB 2.993 35.669 32.500 0.292 0.000 1.358 97 K HN 0.296 nan 8.250 nan 0.000 0.430 98 P HA -0.030 nan 4.420 nan 0.000 0.269 98 P C -0.789 176.570 177.300 0.098 0.000 1.215 98 P CA -0.257 62.894 63.100 0.086 0.000 0.780 98 P CB 0.905 32.644 31.700 0.064 0.000 0.898 99 S N 1.415 117.168 115.700 0.088 0.000 2.558 99 S HA -0.018 4.452 4.470 -0.000 0.000 0.293 99 S C 1.169 175.806 174.600 0.063 0.000 1.292 99 S CA 0.127 58.378 58.200 0.085 0.000 1.063 99 S CB -0.370 62.873 63.200 0.072 0.000 0.831 99 S HN 0.337 nan 8.310 nan 0.000 0.499 100 S N 4.392 120.122 115.700 0.049 0.000 2.489 100 S HA 0.057 4.527 4.470 -0.000 0.000 0.228 100 S C 1.818 176.429 174.600 0.019 0.000 0.995 100 S CA 0.416 58.631 58.200 0.025 0.000 0.934 100 S CB -0.078 63.119 63.200 -0.005 0.000 0.771 100 S HN 0.738 nan 8.310 nan 0.000 0.522 101 R N 0.949 121.464 120.500 0.024 0.000 2.128 101 R HA 0.208 4.548 4.340 -0.000 0.000 0.211 101 R C 0.261 176.581 176.300 0.032 0.000 1.067 101 R CA 0.454 56.569 56.100 0.026 0.000 1.010 101 R CB 0.063 30.379 30.300 0.027 0.000 0.922 101 R HN 0.113 nan 8.270 nan 0.000 0.457 102 N N 0.531 119.253 118.700 0.037 0.000 2.576 102 N HA 0.178 4.918 4.740 -0.000 0.000 0.269 102 N C -2.405 173.128 175.510 0.038 0.000 1.058 102 N CA -2.300 50.771 53.050 0.036 0.000 0.860 102 N CB 1.789 40.298 38.487 0.036 0.000 1.249 102 N HN -0.249 nan 8.380 nan 0.000 0.525 103 P HA -0.060 nan 4.420 nan 0.000 0.221 103 P C 0.361 177.683 177.300 0.036 0.000 1.145 103 P CA 1.028 64.149 63.100 0.036 0.000 0.795 103 P CB 0.526 32.244 31.700 0.029 0.000 0.775 104 E N -1.254 118.966 120.200 0.033 0.000 2.502 104 E HA 0.032 4.382 4.350 -0.000 0.000 0.194 104 E C -0.028 176.592 176.600 0.034 0.000 1.062 104 E CA 0.213 56.632 56.400 0.030 0.000 0.867 104 E CB -0.181 29.535 29.700 0.026 0.000 0.888 104 E HN 0.042 nan 8.360 nan 0.000 0.510 105 V N 1.903 121.842 119.914 0.040 0.000 2.357 105 V HA 0.291 4.411 4.120 -0.000 0.000 0.284 105 V C -0.202 175.924 176.094 0.054 0.000 1.018 105 V CA -0.828 61.498 62.300 0.044 0.000 0.841 105 V CB 1.258 33.109 31.823 0.047 0.000 0.991 105 V HN 0.127 nan 8.190 nan 0.000 0.437 106 M N 6.373 126.004 119.600 0.051 0.000 2.211 106 M HA 0.435 4.915 4.480 -0.000 0.000 0.356 106 M C -0.290 176.051 176.300 0.068 0.000 1.216 106 M CA 0.444 55.780 55.300 0.059 0.000 1.134 106 M CB 0.369 32.998 32.600 0.049 0.000 1.564 106 M HN 0.442 nan 8.290 nan 0.000 0.463 107 K N 3.342 123.792 120.400 0.084 0.000 2.340 107 K HA 0.464 4.784 4.320 -0.000 0.000 0.244 107 K C -1.297 175.354 176.600 0.084 0.000 0.973 107 K CA -0.844 55.501 56.287 0.098 0.000 0.828 107 K CB 2.075 34.654 32.500 0.131 0.000 1.226 107 K HN 0.641 nan 8.250 nan 0.000 0.437 108 K N 2.108 122.566 120.400 0.096 0.000 2.206 108 K HA 0.310 4.630 4.320 -0.000 0.000 0.264 108 K C -1.019 175.633 176.600 0.088 0.000 0.967 108 K CA -0.431 55.872 56.287 0.026 0.000 0.844 108 K CB 0.889 33.383 32.500 -0.010 0.000 1.099 108 K HN 0.406 nan 8.250 nan 0.000 0.441 109 K N 3.442 123.714 120.400 -0.213 0.000 2.426 109 K HA 0.447 4.767 4.320 -0.000 0.000 0.251 109 K C -1.541 174.631 176.600 -0.713 0.000 0.941 109 K CA -1.137 54.977 56.287 -0.289 0.000 0.808 109 K CB 1.894 34.325 32.500 -0.114 0.000 1.265 109 K HN 0.266 nan 8.250 nan 0.000 0.432 110 L N 2.856 123.817 121.223 -0.436 0.000 2.427 110 L HA 0.471 4.811 4.340 -0.000 0.000 0.264 110 L C -1.970 174.688 176.870 -0.354 0.000 0.989 110 L CA -0.284 54.377 54.840 -0.298 0.000 0.865 110 L CB 0.519 42.584 42.059 0.009 0.000 1.209 110 L HN 0.526 nan 8.230 nan 0.000 0.430 111 F N 3.215 123.252 119.950 0.146 0.000 2.532 111 F HA 0.661 5.188 4.527 -0.000 0.000 0.365 111 F C 0.336 176.212 175.800 0.127 0.000 1.112 111 F CA -0.409 57.657 58.000 0.111 0.000 1.082 111 F CB 1.945 41.009 39.000 0.106 0.000 1.319 111 F HN 0.386 nan 8.300 nan 0.000 0.457 112 T N 1.452 116.127 114.554 0.202 0.000 2.916 112 T HA 0.568 4.918 4.350 -0.000 0.000 0.305 112 T C -0.832 173.885 174.700 0.029 0.000 1.119 112 T CA -0.362 61.807 62.100 0.115 0.000 1.008 112 T CB 1.397 70.327 68.868 0.103 0.000 1.129 112 T HN 0.318 nan 8.240 nan 0.000 0.480 113 T N 4.644 119.198 114.554 0.000 0.000 2.758 113 T HA 0.593 4.943 4.350 -0.000 0.000 0.285 113 T C -0.224 174.443 174.700 -0.055 0.000 0.981 113 T CA -0.444 61.630 62.100 -0.043 0.000 0.965 113 T CB 0.211 69.053 68.868 -0.043 0.000 0.927 113 T HN 0.476 nan 8.240 nan 0.000 0.448 114 I N 3.392 123.909 120.570 -0.090 0.000 2.377 114 I HA 0.504 4.674 4.170 -0.000 0.000 0.293 114 I C 0.102 176.158 176.117 -0.102 0.000 0.987 114 I CA -0.890 60.352 61.300 -0.098 0.000 1.185 114 I CB 1.474 39.391 38.000 -0.138 0.000 1.341 114 I HN 0.332 nan 8.210 nan 0.000 0.455 115 K N 3.353 123.709 120.400 -0.074 0.000 2.385 115 K HA 0.587 4.907 4.320 -0.000 0.000 0.248 115 K C -0.085 176.484 176.600 -0.050 0.000 0.955 115 K CA -0.778 55.469 56.287 -0.066 0.000 0.816 115 K CB 2.356 34.824 32.500 -0.054 0.000 1.250 115 K HN 0.760 nan 8.250 nan 0.000 0.434 116 G N -0.619 108.153 108.800 -0.047 0.000 2.527 116 G HA2 0.393 4.353 3.960 -0.000 0.000 0.248 116 G HA3 0.393 4.353 3.960 -0.000 0.000 0.248 116 G C 0.811 175.689 174.900 -0.037 0.000 1.231 116 G CA 0.407 45.486 45.100 -0.035 0.000 0.838 116 G HN 0.766 nan 8.290 nan 0.000 0.570 117 G N -0.117 108.660 108.800 -0.039 0.000 2.199 117 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.254 117 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.254 117 G C 0.495 175.371 174.900 -0.040 0.000 0.982 117 G CA 0.724 45.800 45.100 -0.040 0.000 0.632 117 G HN 0.884 nan 8.290 nan 0.000 0.529 118 R N -0.940 119.536 120.500 -0.040 0.000 2.643 118 R HA 0.573 4.913 4.340 -0.000 0.000 0.269 118 R C -1.210 175.068 176.300 -0.037 0.000 1.037 118 R CA -0.965 55.112 56.100 -0.038 0.000 0.894 118 R CB 0.855 31.135 30.300 -0.033 0.000 1.238 118 R HN 0.048 nan 8.270 nan 0.000 0.459 119 L N 3.611 124.811 121.223 -0.038 0.000 2.326 119 L HA 0.280 4.620 4.340 -0.000 0.000 0.278 119 L C 0.456 177.313 176.870 -0.022 0.000 1.092 119 L CA -0.268 54.553 54.840 -0.033 0.000 0.810 119 L CB 0.725 42.758 42.059 -0.043 0.000 1.153 119 L HN 0.664 nan 8.230 nan 0.000 0.439 120 N N 2.352 121.043 118.700 -0.015 0.000 2.366 120 N HA 0.020 4.760 4.740 -0.000 0.000 0.277 120 N C 0.735 176.250 175.510 0.009 0.000 1.275 120 N CA -0.208 52.838 53.050 -0.008 0.000 0.964 120 N CB 0.003 38.483 38.487 -0.012 0.000 1.167 120 N HN 0.570 nan 8.380 nan 0.000 0.568 121 N N -0.168 118.538 118.700 0.011 0.000 2.443 121 N HA -0.140 4.600 4.740 -0.000 0.000 0.184 121 N C 0.988 176.531 175.510 0.056 0.000 1.037 121 N CA 0.898 53.959 53.050 0.019 0.000 0.896 121 N CB -0.339 38.147 38.487 -0.001 0.000 0.959 121 N HN 0.609 nan 8.380 nan 0.000 0.442 122 L N -0.658 120.610 121.223 0.075 0.000 2.591 122 L HA 0.252 4.592 4.340 -0.000 0.000 0.228 122 L C 1.295 178.317 176.870 0.252 0.000 1.133 122 L CA 0.388 55.320 54.840 0.153 0.000 0.880 122 L CB -0.315 41.818 42.059 0.123 0.000 1.033 122 L HN 0.354 nan 8.230 nan 0.000 0.450 123 G N 0.584 109.474 108.800 0.150 0.000 2.143 123 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.249 123 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.249 123 G C 0.134 175.071 174.900 0.062 0.000 0.981 123 G CA -0.179 44.978 45.100 0.094 0.000 0.665 123 G HN 0.232 nan 8.290 nan 0.000 0.528 124 L N 0.323 121.565 121.223 0.031 0.000 2.334 124 L HA 0.821 5.161 4.340 -0.000 0.000 0.277 124 L C 0.603 177.464 176.870 -0.015 0.000 1.075 124 L CA -0.207 54.619 54.840 -0.024 0.000 0.804 124 L CB 1.920 43.903 42.059 -0.126 0.000 1.174 124 L HN 0.214 nan 8.230 nan 0.000 0.438 125 T N 2.569 117.134 114.554 0.018 0.000 2.792 125 T HA 0.646 4.996 4.350 -0.000 0.000 0.303 125 T C -1.385 173.359 174.700 0.073 0.000 1.310 125 T CA -0.498 61.615 62.100 0.021 0.000 1.007 125 T CB 1.249 70.122 68.868 0.008 0.000 1.335 125 T HN 0.367 nan 8.240 nan 0.000 0.504 126 L N 3.013 124.263 121.223 0.045 0.000 2.362 126 L HA 0.655 4.995 4.340 -0.000 0.000 0.271 126 L C -0.176 176.751 176.870 0.094 0.000 1.002 126 L CA -1.000 53.884 54.840 0.073 0.000 0.818 126 L CB 1.993 44.037 42.059 -0.026 0.000 1.298 126 L HN 0.602 nan 8.230 nan 0.000 0.420 127 N N 1.730 120.536 118.700 0.177 0.000 2.430 127 N HA 0.559 5.299 4.740 -0.000 0.000 0.290 127 N C -1.536 174.051 175.510 0.128 0.000 1.063 127 N CA -0.298 52.824 53.050 0.120 0.000 0.883 127 N CB 2.459 41.005 38.487 0.099 0.000 1.465 127 N HN 0.722 nan 8.380 nan 0.000 0.493 128 A N 3.485 126.339 122.820 0.056 0.000 2.260 128 A HA 0.361 4.681 4.320 -0.000 0.000 0.314 128 A C 0.797 178.361 177.584 -0.034 0.000 1.257 128 A CA -0.492 51.569 52.037 0.040 0.000 0.871 128 A CB 0.776 19.792 19.000 0.026 0.000 1.166 128 A HN 0.782 nan 8.150 nan 0.000 0.522 129 K N 0.752 121.099 120.400 -0.087 0.000 2.166 129 K HA 0.103 4.423 4.320 -0.000 0.000 0.201 129 K C -0.264 175.902 176.600 -0.724 0.000 1.052 129 K CA 1.084 57.143 56.287 -0.380 0.000 0.969 129 K CB 0.012 32.269 32.500 -0.405 0.000 0.761 129 K HN 0.931 nan 8.250 nan 0.000 0.459 130 H N -2.937 116.168 119.070 0.059 0.000 2.990 130 H HA 0.327 4.882 4.556 -0.000 0.000 0.343 130 H C 0.208 175.573 175.328 0.062 0.000 1.270 130 H CA -0.289 55.789 56.048 0.050 0.000 1.118 130 H CB 1.148 30.936 29.762 0.044 0.000 1.861 130 H HN -0.079 nan 8.280 nan 0.000 0.544 131 A N 0.486 123.418 122.820 0.186 0.000 1.948 131 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 131 A C 2.011 179.693 177.584 0.163 0.000 1.177 131 A CA 2.358 54.480 52.037 0.142 0.000 0.636 131 A CB -1.140 17.923 19.000 0.105 0.000 0.815 131 A HN 0.712 nan 8.150 nan 0.000 0.449 132 S N -1.310 114.489 115.700 0.165 0.000 2.561 132 S HA 0.028 4.498 4.470 -0.000 0.000 0.225 132 S C 0.557 175.264 174.600 0.178 0.000 0.977 132 S CA 0.778 59.058 58.200 0.134 0.000 0.926 132 S CB -0.044 63.187 63.200 0.051 0.000 0.769 132 S HN 0.626 nan 8.310 nan 0.000 0.533 133 E N 0.413 120.762 120.200 0.248 0.000 2.761 133 E HA 0.425 4.775 4.350 -0.000 0.000 0.266 133 E C -1.594 175.144 176.600 0.229 0.000 1.097 133 E CA -0.360 56.194 56.400 0.257 0.000 0.773 133 E CB 0.628 30.529 29.700 0.334 0.000 1.453 133 E HN 0.432 nan 8.360 nan 0.000 0.388 134 I N 3.294 124.018 120.570 0.257 0.000 2.330 134 I HA 0.304 4.473 4.170 -0.000 0.000 0.289 134 I C -0.327 175.987 176.117 0.327 0.000 1.001 134 I CA -0.778 60.665 61.300 0.238 0.000 1.193 134 I CB 1.166 39.275 38.000 0.181 0.000 1.345 134 I HN 0.284 nan 8.210 nan 0.000 0.461 135 N N 6.397 125.274 118.700 0.295 0.000 2.421 135 N HA 0.406 5.146 4.740 -0.000 0.000 0.285 135 N C -0.929 174.727 175.510 0.243 0.000 1.027 135 N CA -0.581 52.661 53.050 0.320 0.000 0.918 135 N CB 2.400 41.129 38.487 0.405 0.000 1.152 135 N HN 0.332 nan 8.380 nan 0.000 0.485 136 L N 3.139 124.426 121.223 0.107 0.000 2.307 136 L HA 0.490 4.830 4.340 -0.000 0.000 0.282 136 L C -1.430 175.283 176.870 -0.263 0.000 1.051 136 L CA -0.320 54.539 54.840 0.032 0.000 0.804 136 L CB 0.295 42.454 42.059 0.167 0.000 1.197 136 L HN 0.408 nan 8.230 nan 0.000 0.431 137 Y N 3.756 124.065 120.300 0.014 0.000 2.477 137 Y HA 0.371 4.921 4.550 -0.000 0.000 0.347 137 Y C -1.290 174.633 175.900 0.038 0.000 0.981 137 Y CA -0.495 57.626 58.100 0.036 0.000 1.033 137 Y CB 1.751 40.241 38.460 0.051 0.000 1.245 137 Y HN 0.543 nan 8.280 nan 0.000 0.455 138 Y N 4.194 124.557 120.300 0.104 0.000 2.385 138 Y HA 0.346 4.896 4.550 -0.000 0.000 0.341 138 Y C 0.541 176.527 175.900 0.143 0.000 0.965 138 Y CA -0.812 57.331 58.100 0.070 0.000 1.180 138 Y CB 0.076 38.633 38.460 0.161 0.000 1.139 138 Y HN 0.936 nan 8.280 nan 0.000 0.502 139 Q N 1.732 121.311 119.800 -0.370 0.000 2.224 139 Q HA -0.369 3.971 4.340 -0.000 0.000 0.415 139 Q C 0.727 176.671 176.000 -0.092 0.000 0.619 139 Q CA 2.212 57.822 55.803 -0.320 0.000 0.957 139 Q CB -0.969 27.437 28.738 -0.554 0.000 2.552 139 Q HN 0.884 nan 8.270 nan 0.000 0.903 140 D N 0.600 120.970 120.400 -0.050 0.000 2.349 140 D HA 0.041 4.681 4.640 -0.000 0.000 0.214 140 D C 0.107 176.548 176.300 0.234 0.000 1.063 140 D CA 0.420 54.453 54.000 0.054 0.000 0.847 140 D CB -0.017 40.794 40.800 0.019 0.000 0.933 140 D HN 0.417 nan 8.370 nan 0.000 0.513 141 E N 0.397 120.761 120.200 0.272 0.000 2.167 141 E HA 0.085 4.435 4.350 -0.000 0.000 0.284 141 E C -0.981 175.818 176.600 0.333 0.000 1.016 141 E CA -0.833 55.760 56.400 0.321 0.000 0.817 141 E CB 0.562 30.460 29.700 0.329 0.000 1.080 141 E HN 0.105 nan 8.360 nan 0.000 0.397 142 Y N 5.165 125.545 120.300 0.133 0.000 2.610 142 Y HA 0.027 4.577 4.550 -0.000 0.000 0.332 142 Y C -0.066 175.768 175.900 -0.110 0.000 1.201 142 Y CA 0.529 58.470 58.100 -0.265 0.000 1.465 142 Y CB 0.515 38.861 38.460 -0.189 0.000 1.283 142 Y HN 0.636 nan 8.280 nan 0.000 0.563 143 L N 2.858 123.439 121.223 -1.070 0.000 2.675 143 L HA 0.326 4.666 4.340 -0.000 0.000 0.178 143 L C 0.152 176.434 176.870 -0.981 0.000 1.135 143 L CA 0.152 54.584 54.840 -0.680 0.000 0.855 143 L CB -0.062 41.839 42.059 -0.263 0.000 1.235 143 L HN 0.491 nan 8.230 nan 0.000 0.499 144 S N -1.465 113.659 115.700 -0.959 0.000 2.638 144 S HA 0.565 5.035 4.470 -0.000 0.000 0.274 144 S C -0.947 173.563 174.600 -0.150 0.000 1.157 144 S CA -0.537 57.367 58.200 -0.494 0.000 0.826 144 S CB 2.504 65.470 63.200 -0.391 0.000 1.139 144 S HN 0.029 nan 8.310 nan 0.000 0.474 145 T N 1.805 116.313 114.554 -0.077 0.000 2.848 145 T HA 0.471 4.821 4.350 -0.000 0.000 0.285 145 T C -1.389 173.274 174.700 -0.062 0.000 0.995 145 T CA -0.395 61.786 62.100 0.135 0.000 0.970 145 T CB 0.710 69.692 68.868 0.189 0.000 0.976 145 T HN 0.452 nan 8.240 nan 0.000 0.441 146 W N 2.030 123.374 121.300 0.073 0.000 2.551 146 W HA 0.414 5.074 4.660 -0.000 0.000 0.330 146 W C -0.393 176.178 176.519 0.087 0.000 1.063 146 W CA -0.431 56.959 57.345 0.075 0.000 1.222 146 W CB 1.677 31.181 29.460 0.074 0.000 1.349 146 W HN 0.534 nan 8.180 nan 0.000 0.536 147 D N 3.714 124.264 120.400 0.251 0.000 2.420 147 D HA 0.321 4.961 4.640 -0.000 0.000 0.255 147 D C -1.067 175.349 176.300 0.193 0.000 1.185 147 D CA -0.171 53.939 54.000 0.185 0.000 0.904 147 D CB 0.434 41.293 40.800 0.099 0.000 1.102 147 D HN 0.174 nan 8.370 nan 0.000 0.534 148 L N 3.308 124.666 121.223 0.225 0.000 2.275 148 L HA 0.368 4.708 4.340 -0.000 0.000 0.288 148 L C 0.662 177.598 176.870 0.110 0.000 1.046 148 L CA -0.761 54.226 54.840 0.246 0.000 0.805 148 L CB 1.127 43.407 42.059 0.367 0.000 1.193 148 L HN 0.321 nan 8.230 nan 0.000 0.426 149 N N 4.103 122.796 118.700 -0.011 0.000 2.422 149 N HA 0.234 4.974 4.740 -0.000 0.000 0.266 149 N C 0.181 175.540 175.510 -0.251 0.000 1.007 149 N CA -0.316 52.676 53.050 -0.096 0.000 0.941 149 N CB 1.497 39.922 38.487 -0.104 0.000 1.115 149 N HN 0.610 nan 8.380 nan 0.000 0.492 150 L N 2.267 123.413 121.223 -0.129 0.000 2.653 150 L HA 0.116 4.456 4.340 -0.000 0.000 0.231 150 L C 1.759 178.568 176.870 -0.101 0.000 1.153 150 L CA -0.089 54.681 54.840 -0.117 0.000 0.933 150 L CB -0.035 42.046 42.059 0.037 0.000 1.175 150 L HN 0.430 nan 8.230 nan 0.000 0.473 151 S N 0.942 116.569 115.700 -0.122 0.000 2.400 151 S HA -0.151 4.319 4.470 -0.000 0.000 0.232 151 S C 2.058 176.617 174.600 -0.068 0.000 1.025 151 S CA 1.279 59.435 58.200 -0.074 0.000 0.993 151 S CB -0.056 63.100 63.200 -0.074 0.000 0.808 151 S HN 0.536 nan 8.310 nan 0.000 0.478 152 K N 2.023 122.346 120.400 -0.128 0.000 2.152 152 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 152 K C 1.645 178.249 176.600 0.007 0.000 1.048 152 K CA 1.377 57.614 56.287 -0.083 0.000 0.933 152 K CB -0.697 31.718 32.500 -0.142 0.000 0.721 152 K HN 0.649 nan 8.250 nan 0.000 0.447 153 I N -1.622 118.980 120.570 0.055 0.000 3.877 153 I HA 0.208 4.378 4.170 -0.000 0.000 0.332 153 I C 1.009 177.275 176.117 0.248 0.000 1.525 153 I CA -0.395 61.013 61.300 0.180 0.000 1.146 153 I CB 0.402 38.578 38.000 0.293 0.000 1.137 153 I HN -0.163 nan 8.210 nan 0.000 0.424 154 E N 2.780 123.073 120.200 0.156 0.000 2.077 154 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 154 E C 0.106 176.841 176.600 0.224 0.000 0.989 154 E CA 1.144 57.652 56.400 0.180 0.000 0.800 154 E CB 0.040 29.789 29.700 0.081 0.000 0.746 154 E HN 0.640 nan 8.360 nan 0.000 0.452 155 K N 0.827 121.316 120.400 0.147 0.000 2.545 155 K HA 0.439 4.759 4.320 -0.000 0.000 0.252 155 K C -0.588 176.076 176.600 0.106 0.000 0.948 155 K CA -0.259 56.115 56.287 0.145 0.000 0.827 155 K CB 2.063 34.707 32.500 0.241 0.000 1.128 155 K HN -0.096 nan 8.250 nan 0.000 0.429 156 L N 2.647 123.836 121.223 -0.057 0.000 2.322 156 L HA 0.480 4.820 4.340 -0.000 0.000 0.279 156 L C -0.257 176.522 176.870 -0.151 0.000 1.036 156 L CA -1.342 53.434 54.840 -0.105 0.000 0.807 156 L CB 1.884 43.823 42.059 -0.199 0.000 1.226 156 L HN 0.260 nan 8.230 nan 0.000 0.433 157 V N 4.399 124.196 119.914 -0.194 0.000 2.311 157 V HA 0.251 4.371 4.120 -0.000 0.000 0.275 157 V C -0.219 175.715 176.094 -0.266 0.000 1.022 157 V CA -0.427 61.705 62.300 -0.280 0.000 0.830 157 V CB 1.519 33.087 31.823 -0.424 0.000 1.012 157 V HN 0.369 nan 8.190 nan 0.000 0.452 158 L N 7.744 128.839 121.223 -0.213 0.000 2.272 158 L HA 0.685 5.025 4.340 -0.000 0.000 0.289 158 L C -0.396 176.275 176.870 -0.332 0.000 1.032 158 L CA 0.119 54.791 54.840 -0.281 0.000 0.810 158 L CB 1.581 43.505 42.059 -0.225 0.000 1.205 158 L HN 0.420 nan 8.230 nan 0.000 0.422 159 V N 5.497 125.143 119.914 -0.446 0.000 2.487 159 V HA 0.478 4.598 4.120 -0.000 0.000 0.298 159 V C -0.542 175.384 176.094 -0.280 0.000 1.028 159 V CA -0.559 61.574 62.300 -0.279 0.000 0.860 159 V CB 1.309 32.999 31.823 -0.221 0.000 0.991 159 V HN 0.486 nan 8.190 nan 0.000 0.427 160 F N 2.543 122.610 119.950 0.196 0.000 2.421 160 F HA 0.792 5.319 4.527 0.000 0.000 0.337 160 F C 0.589 176.481 175.800 0.154 0.000 1.105 160 F CA -0.538 57.567 58.000 0.175 0.000 1.049 160 F CB 1.774 40.845 39.000 0.119 0.000 1.139 160 F HN 0.579 nan 8.300 nan 0.000 0.479 161 A N 2.802 125.760 122.820 0.231 0.000 2.318 161 A HA 0.617 4.937 4.320 -0.000 0.000 0.324 161 A C -0.393 177.208 177.584 0.028 0.000 1.170 161 A CA -0.798 51.196 52.037 -0.072 0.000 0.810 161 A CB 0.580 19.347 19.000 -0.388 0.000 1.198 161 A HN 0.605 nan 8.150 nan 0.000 0.484 162 E N 1.231 121.414 120.200 -0.029 0.000 2.373 162 E HA 0.414 4.764 4.350 -0.000 0.000 0.263 162 E C 0.300 176.967 176.600 0.112 0.000 1.073 162 E CA 0.194 56.628 56.400 0.057 0.000 0.894 162 E CB 1.191 30.941 29.700 0.082 0.000 1.008 162 E HN 0.751 nan 8.360 nan 0.000 0.420 163 T N -1.253 113.362 114.554 0.101 0.000 2.907 163 T HA 0.777 5.127 4.350 -0.000 0.000 0.292 163 T C 0.080 174.738 174.700 -0.070 0.000 1.043 163 T CA -0.801 61.267 62.100 -0.053 0.000 1.003 163 T CB 0.861 69.617 68.868 -0.186 0.000 1.084 163 T HN 0.300 nan 8.240 nan 0.000 0.483 164 I N 0.946 121.374 120.570 -0.237 0.000 2.689 164 I HA 0.699 4.868 4.170 -0.000 0.000 0.299 164 I C 0.732 176.697 176.117 -0.254 0.000 1.059 164 I CA -0.529 60.597 61.300 -0.290 0.000 1.055 164 I CB 1.852 39.563 38.000 -0.481 0.000 1.243 164 I HN 1.313 nan 8.210 nan 0.000 0.425 165 G N 3.542 112.231 108.800 -0.185 0.000 2.712 165 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.683 165 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.683 165 G C -0.681 174.155 174.900 -0.106 0.000 1.320 165 G CA -0.791 44.223 45.100 -0.143 0.000 0.847 165 G HN 0.877 nan 8.290 nan 0.000 0.553 166 R N 0.501 120.959 120.500 -0.069 0.000 2.438 166 R HA 0.583 4.923 4.340 -0.000 0.000 0.287 166 R C 0.968 177.269 176.300 0.001 0.000 1.077 166 R CA 0.207 56.289 56.100 -0.029 0.000 1.034 166 R CB 0.353 30.645 30.300 -0.014 0.000 0.993 166 R HN 1.769 nan 8.270 nan 0.000 0.459 167 A N 4.145 126.979 122.820 0.023 0.000 2.546 167 A HA 0.036 4.356 4.320 -0.000 0.000 0.243 167 A C 0.131 177.786 177.584 0.119 0.000 1.063 167 A CA 0.188 52.267 52.037 0.071 0.000 0.757 167 A CB -0.068 18.971 19.000 0.066 0.000 0.991 167 A HN 1.047 nan 8.150 nan 0.000 0.503 168 N N -0.629 118.186 118.700 0.192 0.000 2.741 168 N HA -0.169 4.571 4.740 -0.000 0.000 0.251 168 N C 0.164 175.905 175.510 0.384 0.000 1.112 168 N CA 1.477 54.685 53.050 0.263 0.000 0.750 168 N CB -1.933 36.652 38.487 0.163 0.000 1.119 168 N HN 1.152 nan 8.380 nan 0.000 0.561 169 S N -1.150 114.699 115.700 0.249 0.000 2.617 169 S HA 0.616 5.086 4.470 -0.000 0.000 0.283 169 S C -1.246 173.251 174.600 -0.171 0.000 1.189 169 S CA -1.114 57.144 58.200 0.097 0.000 1.036 169 S CB 2.667 65.865 63.200 -0.004 0.000 1.014 169 S HN -0.135 nan 8.310 nan 0.000 0.522 170 P HA -0.122 nan 4.420 nan 0.000 0.222 170 P C 0.941 178.018 177.300 -0.371 0.000 1.147 170 P CA 1.115 63.585 63.100 -1.050 0.000 0.790 170 P CB -0.070 31.037 31.700 -0.989 0.000 0.780 171 E N 0.059 120.123 120.200 -0.226 0.000 2.479 171 E HA -0.005 4.344 4.350 -0.000 0.000 0.193 171 E C 0.406 176.939 176.600 -0.111 0.000 1.049 171 E CA -0.167 56.151 56.400 -0.136 0.000 0.870 171 E CB -0.283 29.343 29.700 -0.124 0.000 0.944 171 E HN 0.299 nan 8.360 nan 0.000 0.492 172 E N 1.371 121.520 120.200 -0.085 0.000 2.414 172 E HA -0.008 4.342 4.350 -0.000 0.000 0.263 172 E C -0.545 175.913 176.600 -0.236 0.000 1.000 172 E CA 0.327 56.628 56.400 -0.165 0.000 0.914 172 E CB 0.586 30.244 29.700 -0.069 0.000 0.948 172 E HN 0.161 nan 8.360 nan 0.000 0.444 173 Q N 2.692 122.208 119.800 -0.473 0.000 2.423 173 Q HA 0.426 4.766 4.340 -0.000 0.000 0.278 173 Q C -1.374 174.261 176.000 -0.609 0.000 1.097 173 Q CA -0.796 54.822 55.803 -0.309 0.000 0.809 173 Q CB 1.829 30.525 28.738 -0.071 0.000 1.391 173 Q HN 0.440 nan 8.270 nan 0.000 0.428 174 F N 0.614 120.631 119.950 0.112 0.000 2.539 174 F HA 0.272 4.799 4.527 -0.000 0.000 0.328 174 F C -0.313 175.344 175.800 -0.238 0.000 1.148 174 F CA -0.624 57.299 58.000 -0.128 0.000 0.940 174 F CB 1.436 40.222 39.000 -0.357 0.000 1.194 174 F HN 0.500 nan 8.300 nan 0.000 0.438 175 H N 4.316 123.163 119.070 -0.372 0.000 2.623 175 H HA 0.365 4.921 4.556 -0.000 0.000 0.299 175 H C -1.103 174.010 175.328 -0.358 0.000 1.052 175 H CA -0.925 54.798 56.048 -0.542 0.000 1.231 175 H CB 0.606 29.675 29.762 -1.155 0.000 1.389 175 H HN 0.456 nan 8.280 nan 0.000 0.469 176 F N 4.164 124.125 119.950 0.018 0.000 2.462 176 F HA 0.018 4.545 4.527 -0.000 0.000 0.360 176 F C 1.665 177.316 175.800 -0.249 0.000 1.134 176 F CA 0.108 58.069 58.000 -0.065 0.000 1.148 176 F CB 1.091 40.091 39.000 0.000 0.000 1.147 176 F HN 0.581 nan 8.300 nan 0.000 0.550 177 T N -1.122 113.340 114.554 -0.153 0.000 2.969 177 T HA 0.283 4.632 4.350 -0.000 0.000 0.250 177 T C 0.408 175.039 174.700 -0.115 0.000 1.021 177 T CA -0.156 61.784 62.100 -0.267 0.000 1.003 177 T CB 0.181 68.824 68.868 -0.375 0.000 1.040 177 T HN 0.322 nan 8.240 nan 0.000 0.492 178 K N 0.794 121.199 120.400 0.008 0.000 2.422 178 K HA 0.811 5.130 4.320 -0.000 0.000 0.251 178 K C -1.606 175.021 176.600 0.044 0.000 0.933 178 K CA -0.942 55.352 56.287 0.010 0.000 0.798 178 K CB 2.654 35.235 32.500 0.134 0.000 1.238 178 K HN 0.242 nan 8.250 nan 0.000 0.428 179 A N 2.251 124.960 122.820 -0.186 0.000 2.547 179 A HA 0.686 5.006 4.320 -0.000 0.000 0.297 179 A C -2.007 175.336 177.584 -0.402 0.000 1.056 179 A CA -0.660 51.272 52.037 -0.177 0.000 0.688 179 A CB 0.876 19.776 19.000 -0.168 0.000 1.282 179 A HN 0.635 nan 8.150 nan 0.000 0.400 180 Y N 0.629 120.899 120.300 -0.049 0.000 2.462 180 Y HA 0.647 5.197 4.550 -0.000 0.000 0.346 180 Y C 0.146 175.965 175.900 -0.134 0.000 0.976 180 Y CA -0.582 57.486 58.100 -0.053 0.000 1.044 180 Y CB 2.488 40.953 38.460 0.009 0.000 1.230 180 Y HN 0.730 nan 8.280 nan 0.000 0.455 181 M N 4.338 123.944 119.600 0.009 0.000 2.129 181 M HA 0.523 5.003 4.480 -0.000 0.000 0.348 181 M C -2.033 174.227 176.300 -0.067 0.000 1.116 181 M CA -0.688 54.563 55.300 -0.083 0.000 1.022 181 M CB 0.496 33.022 32.600 -0.124 0.000 1.599 181 M HN 0.629 nan 8.290 nan 0.000 0.449 182 L N 5.385 126.488 121.223 -0.200 0.000 2.305 182 L HA 0.675 5.015 4.340 -0.000 0.000 0.284 182 L C 0.096 176.734 176.870 -0.387 0.000 1.013 182 L CA -0.109 54.490 54.840 -0.402 0.000 0.819 182 L CB 1.854 43.403 42.059 -0.850 0.000 1.227 182 L HN 0.809 nan 8.230 nan 0.000 0.417 183 T N -1.448 113.067 114.554 -0.064 0.000 2.754 183 T HA 0.597 4.946 4.350 -0.000 0.000 0.296 183 T C -0.506 174.374 174.700 0.299 0.000 1.205 183 T CA -0.859 61.340 62.100 0.164 0.000 1.009 183 T CB 1.542 70.484 68.868 0.123 0.000 1.368 183 T HN 0.584 nan 8.240 nan 0.000 0.509 184 E N -0.111 120.230 120.200 0.235 0.000 2.264 184 E HA -0.146 4.204 4.350 -0.000 0.000 0.223 184 E C -0.304 176.385 176.600 0.149 0.000 1.220 184 E CA 0.140 56.638 56.400 0.164 0.000 0.692 184 E CB -1.388 28.386 29.700 0.123 0.000 1.203 184 E HN 0.673 nan 8.360 nan 0.000 0.384 185 I N 1.139 121.782 120.570 0.122 0.000 2.710 185 I HA -0.042 4.128 4.170 -0.000 0.000 0.286 185 I C 0.851 176.914 176.117 -0.091 0.000 1.181 185 I CA 0.039 61.271 61.300 -0.113 0.000 1.430 185 I CB 0.338 38.266 38.000 -0.121 0.000 1.367 185 I HN 0.201 nan 8.210 nan 0.000 0.577 186 N N 5.276 123.885 118.700 -0.151 0.000 2.408 186 N HA 0.091 4.831 4.740 -0.000 0.000 0.260 186 N C -0.944 174.522 175.510 -0.072 0.000 1.242 186 N CA -0.366 52.635 53.050 -0.083 0.000 0.959 186 N CB 0.588 39.029 38.487 -0.077 0.000 1.201 186 N HN 0.556 nan 8.380 nan 0.000 0.511 187 D N -0.034 120.346 120.400 -0.034 0.000 2.424 187 D HA 0.055 4.695 4.640 -0.000 0.000 0.244 187 D C 1.383 177.669 176.300 -0.022 0.000 1.134 187 D CA -0.150 53.841 54.000 -0.015 0.000 0.881 187 D CB 0.481 41.284 40.800 0.005 0.000 1.191 187 D HN 0.516 nan 8.370 nan 0.000 0.445 188 I N -0.023 120.542 120.570 -0.009 0.000 3.728 188 I HA 0.045 4.215 4.170 -0.000 0.000 0.307 188 I C 1.269 177.384 176.117 -0.004 0.000 1.276 188 I CA -0.233 61.059 61.300 -0.015 0.000 1.285 188 I CB -0.073 37.927 38.000 -0.000 0.000 1.038 188 I HN 0.229 nan 8.210 nan 0.000 0.445 189 T N 1.878 116.438 114.554 0.009 0.000 2.652 189 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 189 T C 2.173 176.866 174.700 -0.012 0.000 1.039 189 T CA 2.552 64.656 62.100 0.006 0.000 1.153 189 T CB -0.417 68.456 68.868 0.007 0.000 0.863 189 T HN 0.723 nan 8.240 nan 0.000 0.428 190 S N 2.046 117.737 115.700 -0.015 0.000 2.382 190 S HA -0.024 4.446 4.470 -0.000 0.000 0.228 190 S C 2.145 176.730 174.600 -0.025 0.000 1.027 190 S CA 0.908 59.096 58.200 -0.021 0.000 0.991 190 S CB -0.933 62.256 63.200 -0.018 0.000 0.823 190 S HN 0.436 nan 8.310 nan 0.000 0.469 191 L N 0.650 121.855 121.223 -0.029 0.000 2.083 191 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 191 L C 2.663 179.508 176.870 -0.040 0.000 1.083 191 L CA 0.966 55.783 54.840 -0.037 0.000 0.752 191 L CB -0.663 41.368 42.059 -0.047 0.000 0.899 191 L HN 0.306 nan 8.230 nan 0.000 0.433 192 I N 0.199 120.747 120.570 -0.037 0.000 2.133 192 I HA -0.250 3.920 4.170 -0.000 0.000 0.238 192 I C 2.213 178.309 176.117 -0.035 0.000 1.074 192 I CA 1.467 62.742 61.300 -0.041 0.000 1.342 192 I CB -1.231 36.752 38.000 -0.028 0.000 1.053 192 I HN 0.352 nan 8.210 nan 0.000 0.404 193 N N 1.167 119.851 118.700 -0.027 0.000 2.205 193 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 193 N C 1.105 176.596 175.510 -0.031 0.000 1.015 193 N CA 1.204 54.238 53.050 -0.027 0.000 0.862 193 N CB -0.364 38.106 38.487 -0.027 0.000 0.986 193 N HN 0.374 nan 8.380 nan 0.000 0.429 194 D N -0.713 119.668 120.400 -0.031 0.000 2.340 194 D HA 0.156 4.796 4.640 -0.000 0.000 0.220 194 D C 1.055 177.335 176.300 -0.033 0.000 1.039 194 D CA 0.334 54.316 54.000 -0.030 0.000 0.866 194 D CB -0.173 40.610 40.800 -0.027 0.000 0.913 194 D HN 0.294 nan 8.370 nan 0.000 0.523 195 G N 0.274 109.051 108.800 -0.038 0.000 2.160 195 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.251 195 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.251 195 G C 1.127 176.001 174.900 -0.043 0.000 1.008 195 G CA 0.528 45.602 45.100 -0.042 0.000 0.724 195 G HN 0.324 nan 8.290 nan 0.000 0.514 196 V N -0.171 119.718 119.914 -0.043 0.000 2.374 196 V HA 0.269 4.389 4.120 -0.000 0.000 0.241 196 V C 1.832 177.896 176.094 -0.050 0.000 1.034 196 V CA 1.345 63.621 62.300 -0.040 0.000 1.037 196 V CB -0.156 31.646 31.823 -0.036 0.000 0.682 196 V HN 0.377 nan 8.190 nan 0.000 0.463 197 L N 1.474 122.661 121.223 -0.061 0.000 2.349 197 L HA 0.404 4.744 4.340 -0.000 0.000 0.275 197 L C -0.428 176.384 176.870 -0.097 0.000 1.115 197 L CA 0.042 54.833 54.840 -0.081 0.000 0.820 197 L CB 1.404 43.410 42.059 -0.088 0.000 1.135 197 L HN 0.246 nan 8.230 nan 0.000 0.445 198 V N 1.976 121.820 119.914 -0.117 0.000 3.102 198 V HA 0.620 4.740 4.120 -0.000 0.000 0.312 198 V C -0.624 175.364 176.094 -0.177 0.000 1.135 198 V CA -0.955 61.267 62.300 -0.129 0.000 1.022 198 V CB 2.081 33.845 31.823 -0.099 0.000 1.056 198 V HN 0.824 nan 8.190 nan 0.000 0.436 199 M N 2.424 121.901 119.600 -0.204 0.000 2.294 199 M HA 0.608 5.088 4.480 -0.000 0.000 0.335 199 M C -1.647 174.546 176.300 -0.177 0.000 1.079 199 M CA -0.164 54.985 55.300 -0.251 0.000 0.982 199 M CB 1.381 33.730 32.600 -0.419 0.000 1.651 199 M HN 0.903 nan 8.290 nan 0.000 0.437 200 D N 4.926 125.245 120.400 -0.136 0.000 2.217 200 D HA 0.472 5.112 4.640 -0.000 0.000 0.243 200 D C -0.929 175.338 176.300 -0.055 0.000 1.054 200 D CA -0.049 53.875 54.000 -0.126 0.000 0.838 200 D CB 1.638 42.281 40.800 -0.261 0.000 1.162 200 D HN 0.570 nan 8.370 nan 0.000 0.472 201 L N 2.053 123.262 121.223 -0.023 0.000 2.289 201 L HA 0.483 4.822 4.340 -0.000 0.000 0.285 201 L C -0.445 176.421 176.870 -0.007 0.000 1.049 201 L CA -0.641 54.213 54.840 0.024 0.000 0.804 201 L CB 1.234 43.313 42.059 0.032 0.000 1.195 201 L HN 0.381 nan 8.230 nan 0.000 0.428 202 C N 5.269 124.553 119.300 -0.025 0.000 3.328 202 C HA 0.525 4.985 4.460 -0.000 0.000 0.230 202 C C -0.163 174.621 174.990 -0.342 0.000 1.232 202 C CA -0.613 58.345 59.018 -0.099 0.000 1.431 202 C CB -0.647 27.221 27.740 0.212 0.000 1.818 202 C HN 0.543 nan 8.230 nan 0.000 0.484 203 I N 3.287 123.481 120.570 -0.626 0.000 2.465 203 I HA 0.671 4.841 4.170 -0.000 0.000 0.291 203 I C -0.550 175.174 176.117 -0.655 0.000 1.014 203 I CA 0.115 61.075 61.300 -0.567 0.000 1.093 203 I CB 1.788 39.486 38.000 -0.503 0.000 1.267 203 I HN 0.538 nan 8.210 nan 0.000 0.431 204 D N 4.101 124.208 120.400 -0.487 0.000 2.643 204 D HA 0.516 5.156 4.640 -0.000 0.000 0.283 204 D C -1.283 174.943 176.300 -0.123 0.000 1.242 204 D CA -0.798 53.084 54.000 -0.196 0.000 0.863 204 D CB 1.797 42.603 40.800 0.011 0.000 1.382 204 D HN 0.553 nan 8.370 nan 0.000 0.444 205 Q N -0.256 119.570 119.800 0.044 0.000 2.403 205 Q HA 0.246 4.586 4.340 -0.000 0.000 0.267 205 Q C -2.167 173.885 176.000 0.086 0.000 0.991 205 Q CA -0.684 55.151 55.803 0.055 0.000 0.906 205 Q CB 2.025 30.821 28.738 0.097 0.000 1.422 205 Q HN 0.479 nan 8.270 nan 0.000 0.400 206 D N 4.383 124.821 120.400 0.063 0.000 2.365 206 D HA 0.163 4.803 4.640 -0.000 0.000 0.237 206 D C 0.767 177.098 176.300 0.051 0.000 1.190 206 D CA -0.052 53.983 54.000 0.058 0.000 0.867 206 D CB 0.848 41.675 40.800 0.045 0.000 1.050 206 D HN 0.689 nan 8.370 nan 0.000 0.491 207 L N 2.429 123.685 121.223 0.056 0.000 2.549 207 L HA -0.054 4.286 4.340 -0.000 0.000 0.229 207 L C 1.724 178.615 176.870 0.034 0.000 1.158 207 L CA 0.347 55.215 54.840 0.047 0.000 0.842 207 L CB -0.094 41.992 42.059 0.044 0.000 0.952 207 L HN 0.243 nan 8.230 nan 0.000 0.452 208 S N -0.958 114.761 115.700 0.032 0.000 2.605 208 S HA 0.140 4.610 4.470 -0.000 0.000 0.217 208 S C 0.497 175.109 174.600 0.020 0.000 0.958 208 S CA 0.159 58.374 58.200 0.024 0.000 0.919 208 S CB 0.093 63.307 63.200 0.024 0.000 0.780 208 S HN 0.323 nan 8.310 nan 0.000 0.507 209 K N -0.215 120.198 120.400 0.021 0.000 2.352 209 K HA 0.467 4.787 4.320 -0.000 0.000 0.240 209 K C 0.184 176.792 176.600 0.013 0.000 1.017 209 K CA -0.533 55.763 56.287 0.014 0.000 0.851 209 K CB 1.496 34.003 32.500 0.012 0.000 1.261 209 K HN -0.181 nan 8.250 nan 0.000 0.451 210 S N 0.402 116.106 115.700 0.007 0.000 2.524 210 S HA 0.043 4.513 4.470 -0.000 0.000 0.216 210 S C 0.003 174.604 174.600 0.001 0.000 0.987 210 S CA 0.165 58.369 58.200 0.006 0.000 0.909 210 S CB 0.073 63.274 63.200 0.003 0.000 0.781 210 S HN 0.333 nan 8.310 nan 0.000 0.521 211 K N 2.129 122.527 120.400 -0.004 0.000 2.586 211 K HA 0.071 4.391 4.320 -0.000 0.000 0.280 211 K C 0.958 177.551 176.600 -0.011 0.000 0.972 211 K CA 0.154 56.432 56.287 -0.015 0.000 1.040 211 K CB 0.115 32.602 32.500 -0.022 0.000 0.870 211 K HN 0.299 nan 8.250 nan 0.000 0.497 212 G N 3.382 112.168 108.800 -0.022 0.000 2.684 212 G HA2 0.205 4.165 3.960 -0.000 0.000 0.255 212 G HA3 0.205 4.165 3.960 -0.000 0.000 0.255 212 G C -2.328 172.539 174.900 -0.056 0.000 1.219 212 G CA -1.008 44.076 45.100 -0.027 0.000 0.901 212 G HN 0.360 nan 8.290 nan 0.000 0.548 213 P HA 0.145 nan 4.420 nan 0.000 0.274 213 P C -0.635 176.568 177.300 -0.161 0.000 1.237 213 P CA -0.150 62.798 63.100 -0.253 0.000 0.793 213 P CB 0.558 31.877 31.700 -0.635 0.000 0.977 214 H N 1.493 120.395 119.070 -0.280 0.000 2.685 214 H HA 0.174 4.730 4.556 0.000 0.000 0.286 214 H C -0.715 174.479 175.328 -0.225 0.000 1.102 214 H CA -0.654 55.280 56.048 -0.190 0.000 1.254 214 H CB 0.208 29.905 29.762 -0.107 0.000 1.397 214 H HN 0.260 nan 8.280 nan 0.000 0.473 215 D N 4.118 124.450 120.400 -0.114 0.000 2.316 215 D HA 0.042 4.682 4.640 -0.000 0.000 0.245 215 D C 0.761 176.974 176.300 -0.146 0.000 1.171 215 D CA -0.375 53.524 54.000 -0.168 0.000 0.856 215 D CB 0.804 41.547 40.800 -0.094 0.000 1.090 215 D HN 0.619 nan 8.370 nan 0.000 0.476 216 R N 2.459 122.830 120.500 -0.214 0.000 2.313 216 R HA 0.281 4.621 4.340 -0.000 0.000 0.199 216 R C 0.813 177.065 176.300 -0.080 0.000 0.958 216 R CA 0.378 56.378 56.100 -0.167 0.000 1.047 216 R CB 0.073 30.333 30.300 -0.067 0.000 0.955 216 R HN 0.624 nan 8.270 nan 0.000 0.481 217 G N 2.039 110.872 108.800 0.056 0.000 3.190 217 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.686 217 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.686 217 G C -2.838 172.264 174.900 0.337 0.000 1.033 217 G CA -1.317 43.882 45.100 0.165 0.000 0.797 217 G HN -0.104 nan 8.290 nan 0.000 0.567 218 P HA 0.127 nan 4.420 nan 0.000 0.261 218 P C -0.024 177.385 177.300 0.181 0.000 1.183 218 P CA 0.357 63.623 63.100 0.276 0.000 0.761 218 P CB 0.168 32.051 31.700 0.305 0.000 0.785 219 H N 2.216 121.228 119.070 -0.096 0.000 2.620 219 H HA 0.293 4.849 4.556 -0.000 0.000 0.313 219 H C 0.037 175.146 175.328 -0.365 0.000 1.075 219 H CA -0.536 55.330 56.048 -0.302 0.000 1.397 219 H CB 0.082 29.694 29.762 -0.250 0.000 1.446 219 H HN 0.294 nan 8.280 nan 0.000 0.493 220 L N 4.630 125.583 121.223 -0.449 0.000 2.281 220 L HA 0.336 4.676 4.340 -0.000 0.000 0.285 220 L C -0.265 176.392 176.870 -0.355 0.000 1.074 220 L CA 0.114 54.658 54.840 -0.494 0.000 0.817 220 L CB -0.047 41.496 42.059 -0.861 0.000 1.168 220 L HN 0.620 nan 8.230 nan 0.000 0.434 221 R N 5.325 125.697 120.500 -0.214 0.000 2.795 221 R HA 0.696 5.036 4.340 -0.000 0.000 0.275 221 R C -1.372 174.872 176.300 -0.094 0.000 0.981 221 R CA -0.996 55.027 56.100 -0.128 0.000 0.917 221 R CB 2.470 32.719 30.300 -0.085 0.000 1.202 221 R HN 0.639 nan 8.270 nan 0.000 0.469 222 I N 1.787 122.328 120.570 -0.049 0.000 2.619 222 I HA 0.393 4.563 4.170 -0.000 0.000 0.292 222 I C -2.609 173.508 176.117 -0.001 0.000 1.100 222 I CA -2.628 58.657 61.300 -0.024 0.000 1.043 222 I CB 3.030 41.028 38.000 -0.004 0.000 1.239 222 I HN 0.357 nan 8.210 nan 0.000 0.420 223 P HA 0.111 nan 4.420 nan 0.000 0.268 223 P C 0.796 178.111 177.300 0.025 0.000 1.204 223 P CA -0.200 62.905 63.100 0.008 0.000 0.768 223 P CB 0.469 32.165 31.700 -0.005 0.000 0.842 224 I N 2.069 122.664 120.570 0.042 0.000 2.315 224 I HA -0.223 3.947 4.170 -0.000 0.000 0.251 224 I C 1.956 178.077 176.117 0.007 0.000 1.125 224 I CA 2.164 63.498 61.300 0.056 0.000 1.392 224 I CB -1.726 36.328 38.000 0.091 0.000 1.065 224 I HN 0.376 nan 8.210 nan 0.000 0.424 225 S N -0.021 115.673 115.700 -0.010 0.000 2.515 225 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 225 S C 1.442 176.033 174.600 -0.016 0.000 0.987 225 S CA 0.483 58.667 58.200 -0.027 0.000 0.936 225 S CB -0.049 63.134 63.200 -0.030 0.000 0.766 225 S HN 0.289 nan 8.310 nan 0.000 0.528 226 K N 0.712 121.111 120.400 -0.002 0.000 2.414 226 K HA 0.420 4.740 4.320 -0.000 0.000 0.204 226 K C 1.071 177.685 176.600 0.024 0.000 1.026 226 K CA -0.096 56.193 56.287 0.003 0.000 1.108 226 K CB -0.084 32.413 32.500 -0.005 0.000 0.855 226 K HN 0.378 nan 8.250 nan 0.000 0.517 227 L N 1.446 122.695 121.223 0.044 0.000 2.275 227 L HA -0.199 4.141 4.340 -0.000 0.000 0.215 227 L C 1.490 178.444 176.870 0.140 0.000 1.119 227 L CA 1.330 56.240 54.840 0.116 0.000 0.790 227 L CB -0.320 41.812 42.059 0.121 0.000 0.919 227 L HN 0.176 nan 8.230 nan 0.000 0.443 228 D N -1.106 119.336 120.400 0.070 0.000 2.310 228 D HA -0.177 4.463 4.640 -0.000 0.000 0.212 228 D C 1.748 178.074 176.300 0.044 0.000 0.965 228 D CA 0.747 54.786 54.000 0.065 0.000 0.879 228 D CB -0.167 40.651 40.800 0.031 0.000 0.921 228 D HN 0.077 nan 8.370 nan 0.000 0.510 229 K N -0.292 120.121 120.400 0.022 0.000 2.228 229 K HA 0.079 4.399 4.320 -0.000 0.000 0.202 229 K C 1.756 178.332 176.600 -0.041 0.000 1.051 229 K CA 0.225 56.508 56.287 -0.007 0.000 0.960 229 K CB -0.247 32.245 32.500 -0.015 0.000 0.743 229 K HN 0.240 nan 8.250 nan 0.000 0.458 230 L N -0.784 120.404 121.223 -0.059 0.000 2.298 230 L HA 0.145 4.485 4.340 -0.000 0.000 0.209 230 L C -0.213 176.426 176.870 -0.385 0.000 1.084 230 L CA 0.987 55.684 54.840 -0.238 0.000 0.816 230 L CB 0.182 42.071 42.059 -0.283 0.000 0.967 230 L HN -0.035 nan 8.230 nan 0.000 0.460 231 Y N -1.097 119.213 120.300 0.017 0.000 2.376 231 Y HA 0.425 4.975 4.550 -0.000 0.000 0.340 231 Y C 1.169 177.082 175.900 0.022 0.000 0.965 231 Y CA -0.788 57.326 58.100 0.025 0.000 1.078 231 Y CB 1.384 39.861 38.460 0.030 0.000 1.193 231 Y HN -0.199 nan 8.280 nan 0.000 0.452 232 R N 0.741 121.344 120.500 0.171 0.000 2.200 232 R HA 0.006 4.346 4.340 -0.000 0.000 0.208 232 R C -0.227 176.138 176.300 0.108 0.000 1.033 232 R CA 0.370 56.535 56.100 0.108 0.000 1.000 232 R CB 0.135 30.480 30.300 0.075 0.000 0.906 232 R HN 0.517 nan 8.270 nan 0.000 0.462 233 N N 0.607 119.388 118.700 0.134 0.000 2.399 233 N HA 0.329 5.069 4.740 -0.000 0.000 0.280 233 N C -1.462 174.099 175.510 0.085 0.000 1.008 233 N CA -0.348 52.762 53.050 0.099 0.000 0.894 233 N CB 1.151 39.693 38.487 0.091 0.000 1.273 233 N HN -0.076 nan 8.380 nan 0.000 0.486 234 I N 1.988 122.602 120.570 0.075 0.000 2.439 234 I HA 0.285 4.455 4.170 -0.000 0.000 0.285 234 I C -0.625 175.561 176.117 0.115 0.000 1.021 234 I CA -0.596 60.750 61.300 0.076 0.000 1.091 234 I CB 1.866 39.900 38.000 0.056 0.000 1.242 234 I HN 0.491 nan 8.210 nan 0.000 0.439 235 E N 6.048 126.321 120.200 0.123 0.000 2.185 235 E HA 0.335 4.685 4.350 -0.000 0.000 0.261 235 E C -0.585 176.067 176.600 0.088 0.000 0.879 235 E CA -1.022 55.436 56.400 0.097 0.000 0.756 235 E CB 1.573 31.298 29.700 0.042 0.000 1.152 235 E HN 0.399 nan 8.360 nan 0.000 0.416 236 R N 4.564 125.089 120.500 0.041 0.000 2.351 236 R HA 0.097 4.437 4.340 -0.000 0.000 0.318 236 R C 0.203 176.398 176.300 -0.176 0.000 1.055 236 R CA 0.414 56.377 56.100 -0.228 0.000 0.968 236 R CB 0.114 30.297 30.300 -0.196 0.000 0.974 236 R HN 0.675 nan 8.270 nan 0.000 0.439 237 L N 3.939 125.025 121.223 -0.228 0.000 2.556 237 L HA 0.275 4.615 4.340 -0.000 0.000 0.226 237 L C 0.155 176.948 176.870 -0.128 0.000 1.089 237 L CA -0.025 54.736 54.840 -0.131 0.000 0.864 237 L CB 0.032 42.008 42.059 -0.138 0.000 1.067 237 L HN 0.501 nan 8.230 nan 0.000 0.477 238 L N 0.000 121.081 121.223 -0.237 0.000 2.949 238 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 238 L CA 0.000 54.668 54.840 -0.287 0.000 0.813 238 L CB 0.000 41.858 42.059 -0.335 0.000 0.961 238 L HN 0.000 nan 8.230 nan 0.000 0.502