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 1vqr_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXIGDXNELL LKSVEVLPPL PDTVSKLRKY VSEAXXNIET XKVAEIISSD DATA SEQUENCE PLXTAKLLQL ANSPYYGFTR EITTINQVIT LLGVGNIINI VXADSIRDNF DATA SEQUENCE KIDVSPYGLN TQNFLKTCNE EATFIANWLN DEDKKLSHLL VPCAXLLRLG DATA SEQUENCE IVIFSNFLIQ NHKDKDFLAF LNKNENLALA ENEFLGVDHI SFLGFLLHRW DATA SEQUENCE NFDDVLIESI CFVRTPHAAR EKVKKSAYAL AITDHLFAPH DGSSPFNAKA DATA SEQUENCE AVALLKEAKT QGINFDLNNL LSKLPNKAKE NLNKED 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.302 175.328 -0.043 0.000 0.993 0 H CA 0.000 56.020 56.048 -0.047 0.000 1.023 0 H CB 0.000 29.740 29.762 -0.037 0.000 1.292 3 G N 3.190 111.926 108.800 -0.107 0.000 2.194 3 G HA2 -0.197 3.764 3.960 0.002 0.000 0.236 3 G HA3 -0.197 3.764 3.960 0.002 0.000 0.236 3 G C 0.050 174.842 174.900 -0.180 0.000 0.987 3 G CA 0.055 45.059 45.100 -0.159 0.000 0.635 3 G HN 0.563 nan 8.290 nan 0.000 0.520 7 E N 1.354 121.454 120.200 -0.168 0.000 2.158 7 E HA 0.127 4.478 4.350 0.002 0.000 0.191 7 E C 1.879 178.513 176.600 0.057 0.000 0.982 7 E CA 0.454 56.889 56.400 0.058 0.000 0.823 7 E CB 0.275 30.009 29.700 0.057 0.000 0.766 7 E HN 0.362 nan 8.360 nan 0.000 0.468 8 L N 0.479 121.679 121.223 -0.038 0.000 2.017 8 L HA -0.176 4.165 4.340 0.002 0.000 0.208 8 L C 2.619 179.470 176.870 -0.032 0.000 1.073 8 L CA 0.937 55.781 54.840 0.006 0.000 0.745 8 L CB -0.509 41.547 42.059 -0.005 0.000 0.894 8 L HN 0.092 nan 8.230 nan 0.000 0.432 9 L N -0.736 120.288 121.223 -0.332 0.000 2.083 9 L HA -0.243 4.098 4.340 0.002 0.000 0.209 9 L C 2.547 179.453 176.870 0.061 0.000 1.083 9 L CA 0.837 55.416 54.840 -0.436 0.000 0.752 9 L CB -0.398 41.025 42.059 -1.060 0.000 0.899 9 L HN 0.225 nan 8.230 nan 0.000 0.433 10 L N -0.072 121.298 121.223 0.246 0.000 1.989 10 L HA -0.256 4.085 4.340 0.002 0.000 0.211 10 L C 2.580 179.609 176.870 0.264 0.000 1.071 10 L CA 1.869 56.900 54.840 0.318 0.000 0.749 10 L CB -0.469 41.810 42.059 0.367 0.000 0.890 10 L HN 0.091 nan 8.230 nan 0.000 0.431 11 K N -0.544 119.987 120.400 0.218 0.000 2.113 11 K HA -0.185 4.136 4.320 0.002 0.000 0.208 11 K C 2.158 178.893 176.600 0.226 0.000 1.047 11 K CA 1.692 58.102 56.287 0.205 0.000 0.928 11 K CB -0.416 32.181 32.500 0.162 0.000 0.716 11 K HN 0.635 nan 8.250 nan 0.000 0.446 12 S N 0.579 116.425 115.700 0.243 0.000 2.469 12 S HA -0.071 4.400 4.470 0.002 0.000 0.238 12 S C 1.614 176.430 174.600 0.360 0.000 0.998 12 S CA 1.051 59.424 58.200 0.289 0.000 0.957 12 S CB -0.262 63.146 63.200 0.347 0.000 0.764 12 S HN 0.171 nan 8.310 nan 0.000 0.514 13 V N -2.507 117.617 119.914 0.350 0.000 3.176 13 V HA 0.458 4.579 4.120 0.002 0.000 0.332 13 V C 1.281 177.618 176.094 0.405 0.000 1.414 13 V CA -0.311 62.216 62.300 0.378 0.000 1.133 13 V CB -0.504 31.556 31.823 0.395 0.000 1.088 13 V HN 0.244 nan 8.190 nan 0.000 0.473 14 E N 0.969 121.367 120.200 0.329 0.000 2.153 14 E HA -0.025 4.326 4.350 0.002 0.000 0.194 14 E C 0.290 176.975 176.600 0.142 0.000 0.988 14 E CA 1.214 57.773 56.400 0.265 0.000 0.811 14 E CB 0.303 30.127 29.700 0.206 0.000 0.746 14 E HN 0.603 nan 8.360 nan 0.000 0.466 15 V N 1.961 121.949 119.914 0.124 0.000 2.378 15 V HA 0.295 4.416 4.120 0.002 0.000 0.288 15 V C -0.496 175.589 176.094 -0.016 0.000 1.016 15 V CA -0.426 61.903 62.300 0.049 0.000 0.840 15 V CB 1.541 33.399 31.823 0.058 0.000 0.994 15 V HN 0.079 nan 8.190 nan 0.000 0.431 16 L N 7.630 128.792 121.223 -0.102 0.000 2.356 16 L HA 0.582 4.923 4.340 0.002 0.000 0.277 16 L C -2.146 174.593 176.870 -0.219 0.000 0.996 16 L CA -1.544 53.108 54.840 -0.313 0.000 0.822 16 L CB 2.785 44.703 42.059 -0.235 0.000 1.256 16 L HN 0.461 nan 8.230 nan 0.000 0.413 17 P HA 0.347 nan 4.420 nan 0.000 0.276 17 P C -2.755 174.506 177.300 -0.066 0.000 1.252 17 P CA -1.518 61.531 63.100 -0.085 0.000 0.802 17 P CB 0.247 31.945 31.700 -0.004 0.000 1.035 18 P HA 0.220 nan 4.420 nan 0.000 0.276 18 P C -0.089 177.230 177.300 0.031 0.000 1.261 18 P CA -0.361 62.742 63.100 0.004 0.000 0.800 18 P CB 0.559 32.265 31.700 0.010 0.000 1.066 19 L N 2.072 123.320 121.223 0.043 0.000 2.453 19 L HA 0.052 4.394 4.340 0.002 0.000 0.272 19 L C -1.101 175.799 176.870 0.050 0.000 1.182 19 L CA -1.313 53.563 54.840 0.060 0.000 0.858 19 L CB -0.235 41.859 42.059 0.059 0.000 1.120 19 L HN 0.290 nan 8.230 nan 0.000 0.474 20 P HA -0.194 nan 4.420 nan 0.000 0.217 20 P C 0.931 178.255 177.300 0.040 0.000 1.148 20 P CA 1.164 64.293 63.100 0.047 0.000 0.828 20 P CB 0.194 31.925 31.700 0.051 0.000 0.783 21 D N -1.595 118.829 120.400 0.040 0.000 2.144 21 D HA -0.086 4.555 4.640 0.002 0.000 0.200 21 D C 1.660 177.977 176.300 0.028 0.000 0.978 21 D CA 1.256 55.275 54.000 0.033 0.000 0.833 21 D CB -0.129 40.690 40.800 0.031 0.000 0.961 21 D HN 0.131 nan 8.370 nan 0.000 0.470 22 T N 0.568 115.138 114.554 0.028 0.000 2.708 22 T HA -0.115 4.236 4.350 0.002 0.000 0.266 22 T C 2.256 176.973 174.700 0.029 0.000 1.037 22 T CA 0.881 62.995 62.100 0.024 0.000 1.146 22 T CB -0.285 68.596 68.868 0.022 0.000 0.865 22 T HN -0.019 nan 8.240 nan 0.000 0.435 23 V N 1.753 121.685 119.914 0.030 0.000 2.287 23 V HA -0.199 3.922 4.120 0.002 0.000 0.248 23 V C 2.696 178.810 176.094 0.034 0.000 1.053 23 V CA 2.038 64.357 62.300 0.031 0.000 1.027 23 V CB -0.980 30.861 31.823 0.029 0.000 0.646 23 V HN 0.447 nan 8.190 nan 0.000 0.447 24 S N -0.436 115.284 115.700 0.034 0.000 2.355 24 S HA -0.194 4.277 4.470 0.002 0.000 0.222 24 S C 1.990 176.616 174.600 0.042 0.000 1.031 24 S CA 1.502 59.723 58.200 0.035 0.000 0.993 24 S CB -0.288 62.931 63.200 0.032 0.000 0.859 24 S HN 0.586 nan 8.310 nan 0.000 0.453 25 K N 0.539 120.964 120.400 0.042 0.000 2.057 25 K HA 0.021 4.342 4.320 0.002 0.000 0.206 25 K C 2.091 178.742 176.600 0.084 0.000 1.050 25 K CA 0.842 57.158 56.287 0.050 0.000 0.935 25 K CB -0.290 32.226 32.500 0.027 0.000 0.715 25 K HN 0.144 nan 8.250 nan 0.000 0.439 26 L N 1.374 122.642 121.223 0.075 0.000 2.072 26 L HA -0.088 4.254 4.340 0.002 0.000 0.205 26 L C 2.267 179.200 176.870 0.106 0.000 1.079 26 L CA 1.532 56.437 54.840 0.109 0.000 0.752 26 L CB -0.302 41.801 42.059 0.074 0.000 0.906 26 L HN 0.018 nan 8.230 nan 0.000 0.436 27 R N -0.554 119.985 120.500 0.065 0.000 2.096 27 R HA -0.182 4.159 4.340 0.002 0.000 0.235 27 R C 2.400 178.724 176.300 0.040 0.000 1.127 27 R CA 1.496 57.621 56.100 0.041 0.000 0.968 27 R CB -0.132 30.185 30.300 0.029 0.000 0.861 27 R HN 0.333 nan 8.270 nan 0.000 0.440 28 K N -0.377 120.060 120.400 0.061 0.000 2.002 28 K HA -0.220 4.101 4.320 0.002 0.000 0.209 28 K C 2.087 178.734 176.600 0.079 0.000 1.048 28 K CA 1.630 57.953 56.287 0.060 0.000 0.930 28 K CB -0.404 32.137 32.500 0.068 0.000 0.714 28 K HN 0.139 nan 8.250 nan 0.000 0.438 29 Y N 1.599 121.899 120.300 0.001 0.000 2.128 29 Y HA -0.241 4.310 4.550 0.002 0.000 0.284 29 Y C 1.931 177.830 175.900 -0.002 0.000 1.154 29 Y CA 1.400 59.500 58.100 -0.000 0.000 1.149 29 Y CB -0.520 37.939 38.460 -0.002 0.000 0.976 29 Y HN -0.157 nan 8.280 nan 0.000 0.505 30 V N -0.728 119.090 119.914 -0.161 0.000 2.307 30 V HA -0.266 3.855 4.120 0.002 0.000 0.245 30 V C 2.452 178.441 176.094 -0.175 0.000 1.045 30 V CA 2.049 64.209 62.300 -0.234 0.000 1.024 30 V CB -1.006 30.770 31.823 -0.079 0.000 0.651 30 V HN 0.392 nan 8.190 nan 0.000 0.449 31 S N -0.293 115.353 115.700 -0.090 0.000 2.383 31 S HA -0.235 4.236 4.470 0.002 0.000 0.229 31 S C 1.776 176.330 174.600 -0.076 0.000 1.030 31 S CA 1.691 59.853 58.200 -0.063 0.000 1.002 31 S CB -0.258 62.925 63.200 -0.028 0.000 0.829 31 S HN 0.716 nan 8.310 nan 0.000 0.467 32 E N 0.479 120.623 120.200 -0.094 0.000 2.472 32 E HA 0.325 4.676 4.350 0.002 0.000 0.196 32 E C 0.768 177.296 176.600 -0.119 0.000 1.033 32 E CA -0.073 56.282 56.400 -0.076 0.000 0.886 32 E CB 0.237 29.920 29.700 -0.028 0.000 0.944 32 E HN 0.441 nan 8.360 nan 0.000 0.492 37 I N 0.729 121.296 120.570 -0.005 0.000 2.648 37 I HA 0.138 4.310 4.170 0.002 0.000 0.284 37 I C 0.190 176.385 176.117 0.130 0.000 1.153 37 I CA 0.460 61.803 61.300 0.072 0.000 1.426 37 I CB 0.604 38.640 38.000 0.060 0.000 1.381 37 I HN 0.427 nan 8.210 nan 0.000 0.571 38 E N 3.823 124.168 120.200 0.241 0.000 2.134 38 E HA 0.353 4.704 4.350 0.002 0.000 0.278 38 E C 0.301 176.945 176.600 0.073 0.000 0.959 38 E CA -0.734 55.740 56.400 0.123 0.000 0.783 38 E CB 1.015 30.774 29.700 0.099 0.000 1.095 38 E HN 0.787 nan 8.360 nan 0.000 0.399 42 V N 1.556 121.335 119.914 -0.225 0.000 2.343 42 V HA -0.213 3.908 4.120 0.002 0.000 0.247 42 V C 2.213 178.262 176.094 -0.075 0.000 1.051 42 V CA 2.408 64.648 62.300 -0.100 0.000 1.036 42 V CB -0.567 31.256 31.823 0.001 0.000 0.654 42 V HN 0.438 nan 8.190 nan 0.000 0.451 43 A N 0.463 123.242 122.820 -0.069 0.000 1.902 43 A HA -0.279 4.042 4.320 0.002 0.000 0.217 43 A C 2.293 179.850 177.584 -0.045 0.000 1.181 43 A CA 1.996 54.006 52.037 -0.046 0.000 0.623 43 A CB -0.531 18.448 19.000 -0.034 0.000 0.818 43 A HN 0.754 nan 8.150 nan 0.000 0.443 44 E N 0.035 120.194 120.200 -0.068 0.000 2.077 44 E HA -0.186 4.165 4.350 0.002 0.000 0.193 44 E C 1.837 178.401 176.600 -0.059 0.000 0.989 44 E CA 1.489 57.850 56.400 -0.064 0.000 0.800 44 E CB -0.392 29.258 29.700 -0.083 0.000 0.746 44 E HN 0.628 nan 8.360 nan 0.000 0.452 45 I N 0.889 121.416 120.570 -0.072 0.000 2.202 45 I HA -0.228 3.943 4.170 0.002 0.000 0.242 45 I C 2.274 178.375 176.117 -0.026 0.000 1.091 45 I CA 0.607 61.879 61.300 -0.047 0.000 1.368 45 I CB -0.203 37.769 38.000 -0.046 0.000 1.058 45 I HN 0.223 nan 8.210 nan 0.000 0.410 46 I N 0.260 120.816 120.570 -0.024 0.000 2.315 46 I HA -0.186 3.985 4.170 0.002 0.000 0.248 46 I C 2.574 178.688 176.117 -0.005 0.000 1.117 46 I CA 1.359 62.653 61.300 -0.010 0.000 1.404 46 I CB -1.331 36.661 38.000 -0.012 0.000 1.071 46 I HN 0.122 nan 8.210 nan 0.000 0.419 47 S N 0.468 116.161 115.700 -0.012 0.000 2.447 47 S HA -0.074 4.397 4.470 0.002 0.000 0.233 47 S C 1.966 176.559 174.600 -0.013 0.000 1.006 47 S CA 0.947 59.143 58.200 -0.006 0.000 0.957 47 S CB -0.082 63.113 63.200 -0.008 0.000 0.773 47 S HN 0.377 nan 8.310 nan 0.000 0.507 48 S N 0.831 116.517 115.700 -0.022 0.000 2.575 48 S HA 0.089 4.560 4.470 0.002 0.000 0.215 48 S C 0.176 174.763 174.600 -0.022 0.000 0.966 48 S CA -0.113 58.066 58.200 -0.035 0.000 0.911 48 S CB 0.049 63.224 63.200 -0.042 0.000 0.780 48 S HN 0.372 nan 8.310 nan 0.000 0.514 49 D N 1.487 121.888 120.400 0.000 0.000 2.427 49 D HA 0.273 4.915 4.640 0.002 0.000 0.226 49 D C -2.129 174.194 176.300 0.038 0.000 1.076 49 D CA -2.254 51.758 54.000 0.019 0.000 0.849 49 D CB 1.712 42.525 40.800 0.021 0.000 1.052 49 D HN -0.046 nan 8.370 nan 0.000 0.515 50 P HA -0.054 nan 4.420 nan 0.000 0.217 50 P C 0.528 177.887 177.300 0.099 0.000 1.150 50 P CA 0.686 63.834 63.100 0.080 0.000 0.832 50 P CB 0.326 32.087 31.700 0.100 0.000 0.787 54 A N 1.920 124.878 122.820 0.230 0.000 1.855 54 A HA 0.010 4.331 4.320 0.002 0.000 0.215 54 A C 2.089 179.863 177.584 0.315 0.000 1.191 54 A CA 1.451 53.722 52.037 0.390 0.000 0.613 54 A CB -0.335 18.884 19.000 0.365 0.000 0.829 54 A HN 0.228 nan 8.150 nan 0.000 0.442 55 K N -0.119 120.355 120.400 0.123 0.000 2.097 55 K HA 0.019 4.340 4.320 0.002 0.000 0.205 55 K C 1.893 178.462 176.600 -0.052 0.000 1.050 55 K CA 1.012 57.272 56.287 -0.044 0.000 0.938 55 K CB -0.576 31.886 32.500 -0.064 0.000 0.718 55 K HN 0.554 nan 8.250 nan 0.000 0.442 56 L N 0.327 121.545 121.223 -0.009 0.000 2.072 56 L HA -0.086 4.255 4.340 0.002 0.000 0.205 56 L C 2.394 179.217 176.870 -0.078 0.000 1.079 56 L CA 0.662 55.477 54.840 -0.042 0.000 0.752 56 L CB -0.387 41.651 42.059 -0.035 0.000 0.906 56 L HN 0.063 nan 8.230 nan 0.000 0.436 57 L N -0.365 120.817 121.223 -0.067 0.000 2.131 57 L HA -0.228 4.113 4.340 0.002 0.000 0.210 57 L C 2.745 179.389 176.870 -0.377 0.000 1.092 57 L CA 1.126 55.796 54.840 -0.283 0.000 0.759 57 L CB -0.406 41.411 42.059 -0.403 0.000 0.903 57 L HN 0.404 nan 8.230 nan 0.000 0.435 58 Q N 0.312 120.072 119.800 -0.068 0.000 2.020 58 Q HA -0.264 4.077 4.340 0.002 0.000 0.202 58 Q C 2.316 178.249 176.000 -0.112 0.000 0.982 58 Q CA 1.816 57.602 55.803 -0.029 0.000 0.838 58 Q CB -0.162 28.383 28.738 -0.320 0.000 0.899 58 Q HN 0.397 nan 8.270 nan 0.000 0.423 59 L N 0.871 122.031 121.223 -0.106 0.000 2.046 59 L HA -0.077 4.265 4.340 0.002 0.000 0.208 59 L C 2.234 179.170 176.870 0.110 0.000 1.077 59 L CA 2.314 57.150 54.840 -0.007 0.000 0.747 59 L CB -0.844 41.218 42.059 0.003 0.000 0.896 59 L HN 0.276 nan 8.230 nan 0.000 0.432 60 A N -0.875 121.935 122.820 -0.016 0.000 2.015 60 A HA -0.128 4.193 4.320 0.002 0.000 0.219 60 A C 1.873 179.473 177.584 0.026 0.000 1.163 60 A CA 1.498 53.501 52.037 -0.057 0.000 0.646 60 A CB -0.635 18.254 19.000 -0.185 0.000 0.806 60 A HN 0.634 nan 8.150 nan 0.000 0.448 61 N N 0.199 118.883 118.700 -0.027 0.000 2.322 61 N HA 0.020 4.761 4.740 0.002 0.000 0.194 61 N C 0.377 175.935 175.510 0.079 0.000 1.126 61 N CA 0.331 53.384 53.050 0.005 0.000 0.845 61 N CB 0.188 38.609 38.487 -0.109 0.000 0.976 61 N HN 0.386 nan 8.380 nan 0.000 0.475 62 S N 1.456 117.232 115.700 0.127 0.000 2.564 62 S HA 0.164 4.635 4.470 0.002 0.000 0.278 62 S C -1.394 173.278 174.600 0.119 0.000 1.333 62 S CA -1.125 57.139 58.200 0.108 0.000 1.048 62 S CB 1.335 64.598 63.200 0.105 0.000 0.900 62 S HN -0.067 nan 8.310 nan 0.000 0.505 63 P HA -0.130 nan 4.420 nan 0.000 0.217 63 P C 0.941 178.241 177.300 0.001 0.000 1.148 63 P CA 1.017 64.135 63.100 0.029 0.000 0.828 63 P CB -0.147 31.562 31.700 0.015 0.000 0.783 64 Y N -0.976 119.229 120.300 -0.159 0.000 2.228 64 Y HA -0.260 4.291 4.550 0.002 0.000 0.285 64 Y C 1.463 177.140 175.900 -0.370 0.000 1.178 64 Y CA 1.746 59.652 58.100 -0.324 0.000 1.202 64 Y CB -0.690 37.458 38.460 -0.521 0.000 0.974 64 Y HN 0.036 nan 8.280 nan 0.000 0.527 65 Y N -1.186 119.123 120.300 0.015 0.000 2.449 65 Y HA 0.317 4.868 4.550 0.002 0.000 0.254 65 Y C 1.882 177.803 175.900 0.035 0.000 1.140 65 Y CA 0.080 58.193 58.100 0.021 0.000 1.272 65 Y CB 0.055 38.614 38.460 0.165 0.000 1.114 65 Y HN 0.077 nan 8.280 nan 0.000 0.525 66 G N 0.352 109.189 108.800 0.062 0.000 2.249 66 G HA2 -0.331 3.630 3.960 0.002 0.000 0.273 66 G HA3 -0.331 3.630 3.960 0.002 0.000 0.273 66 G C 0.021 174.719 174.900 -0.337 0.000 1.036 66 G CA 0.449 45.470 45.100 -0.132 0.000 0.824 66 G HN 0.404 nan 8.290 nan 0.000 0.504 67 F N 0.779 120.750 119.950 0.035 0.000 2.835 67 F HA 0.267 4.795 4.527 0.002 0.000 0.342 67 F C 1.240 177.040 175.800 -0.000 0.000 1.202 67 F CA -0.224 57.780 58.000 0.006 0.000 1.240 67 F CB 0.500 39.493 39.000 -0.012 0.000 1.005 67 F HN 0.041 nan 8.300 nan 0.000 0.507 68 T N 1.896 116.511 114.554 0.100 0.000 2.866 68 T HA 0.011 4.362 4.350 0.002 0.000 0.293 68 T C 0.938 175.672 174.700 0.057 0.000 1.005 68 T CA 0.194 62.335 62.100 0.068 0.000 1.162 68 T CB 0.083 68.972 68.868 0.035 0.000 0.968 68 T HN 0.489 nan 8.240 nan 0.000 0.530 69 R N 1.119 121.647 120.500 0.048 0.000 3.951 69 R HA -0.204 4.137 4.340 0.002 0.000 0.352 69 R C 0.612 176.941 176.300 0.048 0.000 1.178 69 R CA 1.384 57.515 56.100 0.051 0.000 0.949 69 R CB -1.684 28.653 30.300 0.061 0.000 1.452 69 R HN 0.743 nan 8.270 nan 0.000 0.540 70 E N 0.013 120.245 120.200 0.054 0.000 2.490 70 E HA 0.158 4.509 4.350 0.002 0.000 0.209 70 E C 0.096 176.703 176.600 0.012 0.000 0.971 70 E CA -0.117 56.322 56.400 0.066 0.000 0.988 70 E CB 0.540 30.334 29.700 0.156 0.000 1.029 70 E HN 0.101 nan 8.360 nan 0.000 0.496 71 I N 1.984 122.528 120.570 -0.044 0.000 2.315 71 I HA 0.078 4.249 4.170 0.002 0.000 0.291 71 I C 1.128 177.158 176.117 -0.144 0.000 1.006 71 I CA 0.245 61.474 61.300 -0.119 0.000 1.265 71 I CB 0.899 38.797 38.000 -0.169 0.000 1.387 71 I HN -0.018 nan 8.210 nan 0.000 0.475 72 T N -0.046 114.450 114.554 -0.097 0.000 2.986 72 T HA 0.120 4.472 4.350 0.002 0.000 0.264 72 T C 0.655 175.337 174.700 -0.030 0.000 0.964 72 T CA 0.026 62.094 62.100 -0.053 0.000 0.895 72 T CB 0.252 69.122 68.868 0.003 0.000 1.163 72 T HN 0.571 nan 8.240 nan 0.000 0.517 73 T N -0.511 114.010 114.554 -0.055 0.000 2.932 73 T HA 0.637 4.988 4.350 0.002 0.000 0.289 73 T C 0.966 175.630 174.700 -0.060 0.000 1.039 73 T CA -1.003 61.079 62.100 -0.031 0.000 1.024 73 T CB 1.242 70.088 68.868 -0.036 0.000 1.090 73 T HN -0.145 nan 8.240 nan 0.000 0.496 74 I N 1.655 122.209 120.570 -0.025 0.000 2.315 74 I HA -0.099 4.072 4.170 0.002 0.000 0.248 74 I C 2.155 178.226 176.117 -0.076 0.000 1.117 74 I CA 0.976 62.253 61.300 -0.040 0.000 1.404 74 I CB -1.454 36.543 38.000 -0.004 0.000 1.071 74 I HN 0.671 nan 8.210 nan 0.000 0.419 75 N N 1.011 119.652 118.700 -0.098 0.000 2.120 75 N HA -0.197 4.544 4.740 0.002 0.000 0.188 75 N C 1.843 177.256 175.510 -0.161 0.000 1.024 75 N CA 1.173 54.137 53.050 -0.144 0.000 0.852 75 N CB -0.319 38.032 38.487 -0.227 0.000 1.003 75 N HN 0.495 nan 8.380 nan 0.000 0.424 76 Q N 0.132 119.828 119.800 -0.172 0.000 2.084 76 Q HA -0.037 4.304 4.340 0.002 0.000 0.202 76 Q C 2.093 177.963 176.000 -0.217 0.000 0.978 76 Q CA 0.947 56.629 55.803 -0.202 0.000 0.844 76 Q CB -0.044 28.576 28.738 -0.197 0.000 0.898 76 Q HN 0.128 nan 8.270 nan 0.000 0.426 77 V N 1.121 120.926 119.914 -0.181 0.000 2.287 77 V HA -0.291 3.830 4.120 0.002 0.000 0.248 77 V C 2.126 178.114 176.094 -0.178 0.000 1.053 77 V CA 1.762 63.953 62.300 -0.182 0.000 1.027 77 V CB -0.472 31.270 31.823 -0.134 0.000 0.646 77 V HN 0.365 nan 8.190 nan 0.000 0.447 78 I N -0.319 120.167 120.570 -0.140 0.000 2.179 78 I HA -0.233 3.938 4.170 0.002 0.000 0.242 78 I C 2.561 178.596 176.117 -0.138 0.000 1.088 78 I CA 1.848 63.078 61.300 -0.117 0.000 1.357 78 I CB -0.737 37.212 38.000 -0.086 0.000 1.051 78 I HN 0.311 nan 8.210 nan 0.000 0.409 79 T N 1.217 115.676 114.554 -0.159 0.000 2.699 79 T HA -0.211 4.140 4.350 0.002 0.000 0.268 79 T C 1.806 176.378 174.700 -0.214 0.000 1.036 79 T CA 1.587 63.584 62.100 -0.172 0.000 1.147 79 T CB -0.279 68.477 68.868 -0.188 0.000 0.862 79 T HN 0.161 nan 8.240 nan 0.000 0.446 80 L N 0.019 121.069 121.223 -0.288 0.000 2.084 80 L HA 0.198 4.539 4.340 0.002 0.000 0.202 80 L C 1.980 178.614 176.870 -0.394 0.000 1.074 80 L CA 1.361 55.974 54.840 -0.378 0.000 0.757 80 L CB -0.578 41.188 42.059 -0.488 0.000 0.918 80 L HN 0.106 nan 8.230 nan 0.000 0.444 81 L N 0.075 121.083 121.223 -0.359 0.000 2.109 81 L HA 0.283 4.624 4.340 0.002 0.000 0.207 81 L C 1.158 177.945 176.870 -0.138 0.000 1.086 81 L CA 1.122 55.788 54.840 -0.290 0.000 0.760 81 L CB -1.370 40.567 42.059 -0.203 0.000 0.910 81 L HN 0.457 nan 8.230 nan 0.000 0.437 82 G N -2.015 106.715 108.800 -0.117 0.000 2.716 82 G HA2 -0.181 3.780 3.960 0.002 0.000 0.686 82 G HA3 -0.181 3.780 3.960 0.002 0.000 0.686 82 G C 0.591 175.466 174.900 -0.041 0.000 1.337 82 G CA -0.388 44.675 45.100 -0.063 0.000 0.829 82 G HN -0.088 nan 8.290 nan 0.000 0.599 83 V N 2.213 122.114 119.914 -0.021 0.000 2.427 83 V HA -0.021 4.100 4.120 0.002 0.000 0.248 83 V C 3.145 179.240 176.094 0.003 0.000 1.051 83 V CA 3.237 65.536 62.300 -0.002 0.000 1.048 83 V CB -1.046 30.788 31.823 0.018 0.000 0.666 83 V HN 1.500 nan 8.190 nan 0.000 0.456 84 G N 0.340 109.141 108.800 0.001 0.000 2.476 84 G HA2 -0.308 3.653 3.960 0.002 0.000 0.218 84 G HA3 -0.308 3.653 3.960 0.002 0.000 0.218 84 G C 1.458 176.361 174.900 0.006 0.000 1.164 84 G CA 1.066 46.169 45.100 0.004 0.000 0.768 84 G HN 0.508 nan 8.290 nan 0.000 0.560 85 N N 0.483 119.187 118.700 0.006 0.000 2.188 85 N HA -0.016 4.725 4.740 0.002 0.000 0.184 85 N C 2.267 177.776 175.510 -0.002 0.000 1.018 85 N CA 0.698 53.754 53.050 0.009 0.000 0.858 85 N CB -0.183 38.317 38.487 0.022 0.000 0.989 85 N HN 0.372 nan 8.380 nan 0.000 0.426 86 I N 0.851 121.416 120.570 -0.008 0.000 2.202 86 I HA -0.205 3.966 4.170 0.002 0.000 0.242 86 I C 2.070 178.189 176.117 0.002 0.000 1.091 86 I CA 0.740 62.035 61.300 -0.009 0.000 1.368 86 I CB -0.148 37.844 38.000 -0.013 0.000 1.058 86 I HN 0.026 nan 8.210 nan 0.000 0.410 87 I N 0.921 121.497 120.570 0.010 0.000 2.118 87 I HA -0.357 3.815 4.170 0.002 0.000 0.241 87 I C 2.194 178.316 176.117 0.007 0.000 1.070 87 I CA 1.521 62.830 61.300 0.014 0.000 1.327 87 I CB -0.544 37.465 38.000 0.014 0.000 1.034 87 I HN 0.318 nan 8.210 nan 0.000 0.405 88 N N 0.768 119.470 118.700 0.003 0.000 2.223 88 N HA -0.128 4.613 4.740 0.002 0.000 0.185 88 N C 1.813 177.321 175.510 -0.004 0.000 1.016 88 N CA 1.358 54.408 53.050 -0.000 0.000 0.863 88 N CB -0.296 38.190 38.487 -0.002 0.000 0.983 88 N HN 0.387 nan 8.380 nan 0.000 0.429 89 I N 0.191 120.758 120.570 -0.006 0.000 2.286 89 I HA -0.108 4.063 4.170 0.002 0.000 0.245 89 I C 0.910 177.023 176.117 -0.007 0.000 1.104 89 I CA 0.296 61.589 61.300 -0.012 0.000 1.397 89 I CB -0.043 37.946 38.000 -0.019 0.000 1.072 89 I HN -0.167 nan 8.210 nan 0.000 0.417 93 D N 0.633 121.039 120.400 0.010 0.000 2.542 93 D HA 0.508 5.149 4.640 0.002 0.000 0.252 93 D C -0.748 175.563 176.300 0.018 0.000 1.222 93 D CA 0.205 54.215 54.000 0.016 0.000 0.895 93 D CB 1.715 42.525 40.800 0.017 0.000 1.207 93 D HN 0.440 nan 8.370 nan 0.000 0.558 94 S N 4.499 120.213 115.700 0.024 0.000 2.473 94 S HA 0.244 4.716 4.470 0.002 0.000 0.312 94 S C 1.762 176.382 174.600 0.034 0.000 1.087 94 S CA -0.581 57.635 58.200 0.028 0.000 1.077 94 S CB -0.255 62.965 63.200 0.033 0.000 1.065 94 S HN 0.528 nan 8.310 nan 0.000 0.510 95 I N 4.320 124.907 120.570 0.027 0.000 2.118 95 I HA -0.218 3.953 4.170 0.002 0.000 0.241 95 I C 2.486 178.622 176.117 0.031 0.000 1.070 95 I CA 1.395 62.711 61.300 0.027 0.000 1.327 95 I CB -0.173 37.840 38.000 0.021 0.000 1.034 95 I HN 0.575 nan 8.210 nan 0.000 0.405 96 R N 0.331 120.849 120.500 0.031 0.000 2.276 96 R HA -0.044 4.297 4.340 0.002 0.000 0.203 96 R C 0.386 176.711 176.300 0.042 0.000 1.017 96 R CA 0.218 56.337 56.100 0.032 0.000 1.010 96 R CB -0.515 29.802 30.300 0.028 0.000 0.900 96 R HN 0.350 nan 8.270 nan 0.000 0.469 97 D N 0.501 120.933 120.400 0.053 0.000 2.424 97 D HA -0.022 4.619 4.640 0.002 0.000 0.244 97 D C 0.330 176.683 176.300 0.087 0.000 1.134 97 D CA 0.286 54.332 54.000 0.076 0.000 0.881 97 D CB 0.564 41.418 40.800 0.089 0.000 1.191 97 D HN -0.113 nan 8.370 nan 0.000 0.445 98 N N 3.270 122.026 118.700 0.094 0.000 2.275 98 N HA 0.022 4.764 4.740 0.002 0.000 0.236 98 N C -0.642 174.919 175.510 0.085 0.000 1.154 98 N CA -0.400 52.692 53.050 0.070 0.000 0.866 98 N CB 0.037 38.537 38.487 0.021 0.000 1.093 98 N HN 0.406 nan 8.380 nan 0.000 0.515 99 F N 2.634 122.600 119.950 0.026 0.000 2.578 99 F HA 0.032 4.560 4.527 0.002 0.000 0.381 99 F C 0.362 176.179 175.800 0.028 0.000 1.069 99 F CA 0.080 58.101 58.000 0.035 0.000 1.231 99 F CB 0.522 39.559 39.000 0.060 0.000 1.086 99 F HN -0.307 nan 8.300 nan 0.000 0.564 100 K N 8.426 128.608 120.400 -0.363 0.000 2.240 100 K HA 0.341 4.662 4.320 0.002 0.000 0.271 100 K C -0.483 176.024 176.600 -0.155 0.000 1.018 100 K CA -0.378 55.807 56.287 -0.170 0.000 0.874 100 K CB 1.571 33.950 32.500 -0.201 0.000 1.098 100 K HN 0.632 nan 8.250 nan 0.000 0.458 101 I N 3.038 123.684 120.570 0.126 0.000 2.269 101 I HA 0.058 4.230 4.170 0.002 0.000 0.293 101 I C -0.138 176.020 176.117 0.069 0.000 1.106 101 I CA 0.103 61.516 61.300 0.188 0.000 1.248 101 I CB 0.212 38.356 38.000 0.239 0.000 1.444 101 I HN 0.389 nan 8.210 nan 0.000 0.497 102 D N 5.366 125.767 120.400 0.000 0.000 2.419 102 D HA 0.084 4.725 4.640 0.002 0.000 0.219 102 D C 0.091 176.354 176.300 -0.061 0.000 1.349 102 D CA -0.394 53.590 54.000 -0.027 0.000 0.964 102 D CB 1.734 42.512 40.800 -0.037 0.000 1.463 102 D HN 0.210 nan 8.370 nan 0.000 0.573 103 V N 1.889 121.742 119.914 -0.101 0.000 3.514 103 V HA 0.153 4.274 4.120 0.002 0.000 0.301 103 V C 1.779 177.869 176.094 -0.007 0.000 1.346 103 V CA 0.749 62.958 62.300 -0.152 0.000 1.156 103 V CB -0.434 31.073 31.823 -0.527 0.000 1.029 103 V HN 0.463 nan 8.190 nan 0.000 0.428 104 S N 1.116 116.823 115.700 0.011 0.000 2.419 104 S HA -0.038 4.433 4.470 0.002 0.000 0.233 104 S C -0.112 174.539 174.600 0.085 0.000 1.016 104 S CA 1.392 59.617 58.200 0.041 0.000 0.974 104 S CB -1.709 61.503 63.200 0.021 0.000 0.786 104 S HN 0.569 nan 8.310 nan 0.000 0.492 105 P HA -0.057 nan 4.420 nan 0.000 0.219 105 P C 0.388 177.808 177.300 0.199 0.000 1.146 105 P CA 0.985 64.155 63.100 0.117 0.000 0.808 105 P CB -0.243 31.471 31.700 0.022 0.000 0.779 106 Y N -1.373 119.036 120.300 0.182 0.000 2.470 106 Y HA 0.334 4.885 4.550 0.002 0.000 0.284 106 Y C 1.752 177.793 175.900 0.235 0.000 1.188 106 Y CA 0.444 58.707 58.100 0.272 0.000 1.269 106 Y CB -0.682 37.930 38.460 0.253 0.000 1.094 106 Y HN -0.031 nan 8.280 nan 0.000 0.518 107 G N 0.644 109.575 108.800 0.219 0.000 2.160 107 G HA2 -0.284 3.678 3.960 0.002 0.000 0.251 107 G HA3 -0.284 3.678 3.960 0.002 0.000 0.251 107 G C -0.204 174.749 174.900 0.087 0.000 1.008 107 G CA 0.142 45.325 45.100 0.139 0.000 0.724 107 G HN 0.296 nan 8.290 nan 0.000 0.514 108 L N -0.110 121.146 121.223 0.056 0.000 2.331 108 L HA 0.465 4.806 4.340 0.002 0.000 0.275 108 L C 0.578 177.450 176.870 0.004 0.000 1.022 108 L CA -1.167 53.662 54.840 -0.019 0.000 0.812 108 L CB 1.494 43.487 42.059 -0.110 0.000 1.257 108 L HN 0.174 nan 8.230 nan 0.000 0.435 109 N N 0.789 119.504 118.700 0.024 0.000 2.420 109 N HA 0.036 4.778 4.740 0.002 0.000 0.262 109 N C 0.567 176.124 175.510 0.078 0.000 1.144 109 N CA -0.013 53.064 53.050 0.044 0.000 0.952 109 N CB 1.477 39.992 38.487 0.046 0.000 1.081 109 N HN 0.609 nan 8.380 nan 0.000 0.480 110 T N 3.207 117.801 114.554 0.065 0.000 2.684 110 T HA -0.229 4.123 4.350 0.002 0.000 0.267 110 T C 1.646 176.448 174.700 0.170 0.000 1.036 110 T CA 1.390 63.553 62.100 0.105 0.000 1.148 110 T CB -0.084 68.825 68.868 0.067 0.000 0.863 110 T HN 0.659 nan 8.240 nan 0.000 0.436 111 Q N 0.709 120.577 119.800 0.113 0.000 2.084 111 Q HA -0.169 4.172 4.340 0.002 0.000 0.202 111 Q C 2.129 178.189 176.000 0.099 0.000 0.978 111 Q CA 1.619 57.480 55.803 0.097 0.000 0.844 111 Q CB -0.165 28.613 28.738 0.066 0.000 0.898 111 Q HN 0.421 nan 8.270 nan 0.000 0.426 112 N N -0.348 118.413 118.700 0.101 0.000 2.166 112 N HA -0.135 4.606 4.740 0.002 0.000 0.186 112 N C 1.306 176.888 175.510 0.121 0.000 1.019 112 N CA 1.185 54.290 53.050 0.091 0.000 0.856 112 N CB -0.292 38.240 38.487 0.074 0.000 0.993 112 N HN 0.309 nan 8.380 nan 0.000 0.426 113 F N 1.001 120.952 119.950 0.003 0.000 2.102 113 F HA -0.078 4.451 4.527 0.002 0.000 0.298 113 F C 1.693 177.499 175.800 0.011 0.000 1.105 113 F CA 1.268 59.267 58.000 -0.002 0.000 1.239 113 F CB -0.261 38.730 39.000 -0.017 0.000 0.991 113 F HN -0.002 nan 8.300 nan 0.000 0.474 114 L N 0.274 121.534 121.223 0.061 0.000 2.056 114 L HA -0.203 4.138 4.340 0.002 0.000 0.207 114 L C 2.600 179.416 176.870 -0.090 0.000 1.078 114 L CA 1.672 56.478 54.840 -0.056 0.000 0.749 114 L CB -0.801 41.308 42.059 0.084 0.000 0.901 114 L HN 0.140 nan 8.230 nan 0.000 0.433 115 K N -0.068 120.316 120.400 -0.027 0.000 2.057 115 K HA -0.164 4.157 4.320 0.002 0.000 0.207 115 K C 1.951 178.523 176.600 -0.046 0.000 1.049 115 K CA 1.846 58.119 56.287 -0.022 0.000 0.931 115 K CB -0.016 32.491 32.500 0.012 0.000 0.714 115 K HN 0.206 nan 8.250 nan 0.000 0.440 116 T N 0.479 114.998 114.554 -0.059 0.000 2.867 116 T HA -0.127 4.225 4.350 0.002 0.000 0.268 116 T C 1.985 176.602 174.700 -0.139 0.000 1.057 116 T CA 1.091 63.170 62.100 -0.035 0.000 1.136 116 T CB -0.386 68.488 68.868 0.009 0.000 0.874 116 T HN 0.341 nan 8.240 nan 0.000 0.466 117 C N 1.731 120.859 119.300 -0.286 0.000 2.413 117 C HA -0.111 4.350 4.460 0.002 0.000 0.276 117 C C 2.816 177.684 174.990 -0.204 0.000 1.236 117 C CA 1.020 59.857 59.018 -0.303 0.000 1.735 117 C CB -1.270 26.249 27.740 -0.368 0.000 2.031 117 C HN 0.674 nan 8.230 nan 0.000 0.474 118 N N 0.730 119.343 118.700 -0.145 0.000 2.120 118 N HA -0.139 4.602 4.740 0.002 0.000 0.188 118 N C 1.587 177.029 175.510 -0.114 0.000 1.024 118 N CA 1.650 54.638 53.050 -0.103 0.000 0.852 118 N CB -0.256 38.194 38.487 -0.061 0.000 1.003 118 N HN 0.581 nan 8.380 nan 0.000 0.424 119 E N -0.077 120.058 120.200 -0.108 0.000 2.110 119 E HA -0.211 4.140 4.350 0.002 0.000 0.193 119 E C 1.733 178.096 176.600 -0.394 0.000 0.988 119 E CA 0.968 57.308 56.400 -0.099 0.000 0.804 119 E CB -0.120 29.621 29.700 0.069 0.000 0.745 119 E HN 0.552 nan 8.360 nan 0.000 0.458 120 E N 0.763 120.562 120.200 -0.668 0.000 2.047 120 E HA -0.197 4.154 4.350 0.002 0.000 0.191 120 E C 2.091 178.450 176.600 -0.402 0.000 0.987 120 E CA 0.955 56.714 56.400 -1.068 0.000 0.799 120 E CB -0.068 29.185 29.700 -0.745 0.000 0.752 120 E HN 0.217 nan 8.360 nan 0.000 0.449 121 A N 0.358 123.041 122.820 -0.229 0.000 1.883 121 A HA -0.209 4.112 4.320 0.002 0.000 0.217 121 A C 2.416 179.949 177.584 -0.085 0.000 1.186 121 A CA 2.238 54.207 52.037 -0.113 0.000 0.624 121 A CB -1.128 17.820 19.000 -0.087 0.000 0.822 121 A HN 0.362 nan 8.150 nan 0.000 0.444 122 T N -0.841 113.664 114.554 -0.082 0.000 2.746 122 T HA -0.131 4.221 4.350 0.002 0.000 0.267 122 T C 1.597 176.303 174.700 0.011 0.000 1.039 122 T CA 1.569 63.649 62.100 -0.033 0.000 1.142 122 T CB -0.400 68.461 68.868 -0.011 0.000 0.866 122 T HN 0.524 nan 8.240 nan 0.000 0.444 123 F N 1.772 121.640 119.950 -0.137 0.000 2.102 123 F HA -0.047 4.481 4.527 0.002 0.000 0.298 123 F C 1.912 177.762 175.800 0.084 0.000 1.105 123 F CA 0.906 58.885 58.000 -0.034 0.000 1.239 123 F CB -0.565 38.365 39.000 -0.116 0.000 0.991 123 F HN 0.083 nan 8.300 nan 0.000 0.474 124 I N 0.657 121.158 120.570 -0.115 0.000 2.118 124 I HA -0.365 3.806 4.170 0.002 0.000 0.241 124 I C 2.767 178.784 176.117 -0.167 0.000 1.070 124 I CA 1.506 62.742 61.300 -0.107 0.000 1.327 124 I CB -1.077 36.939 38.000 0.027 0.000 1.034 124 I HN 0.292 nan 8.210 nan 0.000 0.405 125 A N 0.544 123.279 122.820 -0.142 0.000 1.877 125 A HA -0.250 4.072 4.320 0.002 0.000 0.216 125 A C 2.184 179.689 177.584 -0.132 0.000 1.186 125 A CA 1.992 53.935 52.037 -0.156 0.000 0.620 125 A CB -0.818 18.108 19.000 -0.123 0.000 0.822 125 A HN 0.456 nan 8.150 nan 0.000 0.443 126 N N -1.159 117.480 118.700 -0.101 0.000 2.043 126 N HA -0.220 4.521 4.740 0.002 0.000 0.193 126 N C 1.606 177.090 175.510 -0.043 0.000 1.037 126 N CA 1.940 54.958 53.050 -0.053 0.000 0.851 126 N CB -0.457 38.028 38.487 -0.004 0.000 1.027 126 N HN 0.708 nan 8.380 nan 0.000 0.422 127 W N 1.354 122.409 121.300 -0.408 0.000 2.358 127 W HA -0.009 4.652 4.660 0.002 0.000 0.303 127 W C 1.619 178.014 176.519 -0.206 0.000 1.208 127 W CA 1.186 58.296 57.345 -0.391 0.000 1.274 127 W CB -0.460 28.522 29.460 -0.796 0.000 1.138 127 W HN 0.063 nan 8.180 nan 0.000 0.515 128 L N -0.105 120.925 121.223 -0.320 0.000 2.817 128 L HA 0.150 4.491 4.340 0.002 0.000 0.248 128 L C 1.651 178.366 176.870 -0.259 0.000 1.133 128 L CA -0.021 54.562 54.840 -0.429 0.000 0.935 128 L CB -0.587 41.125 42.059 -0.578 0.000 1.266 128 L HN -0.179 nan 8.230 nan 0.000 0.535 129 N N 0.735 119.315 118.700 -0.200 0.000 2.205 129 N HA -0.191 4.550 4.740 0.002 0.000 0.186 129 N C 1.303 176.747 175.510 -0.110 0.000 1.015 129 N CA 1.519 54.469 53.050 -0.166 0.000 0.862 129 N CB 0.120 38.525 38.487 -0.138 0.000 0.986 129 N HN 0.272 nan 8.380 nan 0.000 0.429 130 D N -0.397 119.947 120.400 -0.095 0.000 2.144 130 D HA -0.087 4.554 4.640 0.002 0.000 0.207 130 D C 1.632 177.883 176.300 -0.081 0.000 0.970 130 D CA 0.609 54.569 54.000 -0.067 0.000 0.853 130 D CB -0.420 40.354 40.800 -0.043 0.000 1.007 130 D HN 0.357 nan 8.370 nan 0.000 0.469 131 E N 0.069 120.204 120.200 -0.108 0.000 2.077 131 E HA -0.164 4.187 4.350 0.002 0.000 0.193 131 E C -0.165 176.352 176.600 -0.138 0.000 0.989 131 E CA 0.995 57.324 56.400 -0.118 0.000 0.800 131 E CB 0.381 29.993 29.700 -0.146 0.000 0.746 131 E HN -0.041 nan 8.360 nan 0.000 0.452 132 D N -0.888 119.409 120.400 -0.171 0.000 2.445 132 D HA 0.074 4.715 4.640 0.002 0.000 0.236 132 D C -0.062 176.152 176.300 -0.142 0.000 1.315 132 D CA -0.175 53.733 54.000 -0.153 0.000 0.924 132 D CB 0.548 41.236 40.800 -0.187 0.000 1.447 132 D HN -0.035 nan 8.370 nan 0.000 0.532 133 K N 1.563 121.909 120.400 -0.090 0.000 2.057 133 K HA -0.085 4.237 4.320 0.002 0.000 0.207 133 K C 1.541 178.158 176.600 0.028 0.000 1.049 133 K CA 0.934 57.187 56.287 -0.056 0.000 0.931 133 K CB 0.375 32.887 32.500 0.020 0.000 0.714 133 K HN 0.151 nan 8.250 nan 0.000 0.440 134 K N 0.440 120.864 120.400 0.040 0.000 2.057 134 K HA -0.167 4.155 4.320 0.002 0.000 0.207 134 K C 2.070 178.689 176.600 0.031 0.000 1.049 134 K CA 1.201 57.528 56.287 0.066 0.000 0.931 134 K CB -0.174 32.336 32.500 0.017 0.000 0.714 134 K HN 0.079 nan 8.250 nan 0.000 0.440 135 L N 1.262 122.465 121.223 -0.033 0.000 2.046 135 L HA -0.188 4.153 4.340 0.002 0.000 0.208 135 L C 2.273 179.100 176.870 -0.073 0.000 1.077 135 L CA 1.977 56.790 54.840 -0.044 0.000 0.747 135 L CB -0.733 41.280 42.059 -0.076 0.000 0.896 135 L HN 0.209 nan 8.230 nan 0.000 0.432 136 S N -1.649 113.955 115.700 -0.160 0.000 2.359 136 S HA -0.272 4.199 4.470 0.002 0.000 0.224 136 S C 2.065 176.540 174.600 -0.208 0.000 1.035 136 S CA 1.369 59.430 58.200 -0.230 0.000 1.018 136 S CB -1.050 61.943 63.200 -0.346 0.000 0.876 136 S HN 0.608 nan 8.310 nan 0.000 0.448 137 H N 0.932 119.974 119.070 -0.046 0.000 2.387 137 H HA 0.058 4.615 4.556 0.002 0.000 0.299 137 H C 2.210 177.528 175.328 -0.017 0.000 1.090 137 H CA 1.556 57.583 56.048 -0.035 0.000 1.332 137 H CB -0.484 29.252 29.762 -0.043 0.000 1.386 137 H HN 0.422 nan 8.280 nan 0.000 0.516 138 L N 0.459 121.738 121.223 0.094 0.000 2.109 138 L HA -0.066 4.275 4.340 0.002 0.000 0.207 138 L C 2.215 179.127 176.870 0.070 0.000 1.086 138 L CA 1.075 55.959 54.840 0.073 0.000 0.760 138 L CB -0.515 41.581 42.059 0.062 0.000 0.910 138 L HN 0.068 nan 8.230 nan 0.000 0.437 139 L N -1.518 119.736 121.223 0.050 0.000 2.131 139 L HA -0.023 4.318 4.340 0.002 0.000 0.206 139 L C 2.305 179.216 176.870 0.068 0.000 1.087 139 L CA 1.328 56.210 54.840 0.071 0.000 0.767 139 L CB -0.403 41.698 42.059 0.070 0.000 0.917 139 L HN 0.086 nan 8.230 nan 0.000 0.441 140 V N 0.794 120.728 119.914 0.034 0.000 2.255 140 V HA -0.218 3.903 4.120 0.002 0.000 0.247 140 V C -0.076 176.047 176.094 0.048 0.000 1.051 140 V CA 2.305 64.621 62.300 0.026 0.000 1.018 140 V CB -1.939 29.881 31.823 -0.006 0.000 0.641 140 V HN 0.359 nan 8.190 nan 0.000 0.445 141 P HA -0.106 nan 4.420 nan 0.000 0.216 141 P C 1.816 179.184 177.300 0.113 0.000 1.150 141 P CA 1.474 64.630 63.100 0.093 0.000 0.837 141 P CB -0.233 31.529 31.700 0.103 0.000 0.786 142 C N -0.777 118.590 119.300 0.110 0.000 2.413 142 C HA 0.078 4.539 4.460 0.002 0.000 0.276 142 C C 1.872 176.923 174.990 0.102 0.000 1.248 142 C CA 0.624 59.711 59.018 0.116 0.000 1.742 142 C CB -1.690 26.121 27.740 0.118 0.000 2.017 142 C HN 0.230 nan 8.230 nan 0.000 0.481 146 L N 1.284 122.556 121.223 0.081 0.000 2.013 146 L HA -0.107 4.234 4.340 0.002 0.000 0.212 146 L C 2.647 179.560 176.870 0.072 0.000 1.073 146 L CA 2.033 56.929 54.840 0.093 0.000 0.753 146 L CB -0.517 41.603 42.059 0.102 0.000 0.890 146 L HN 0.161 nan 8.230 nan 0.000 0.432 147 R N -0.658 119.887 120.500 0.075 0.000 2.120 147 R HA -0.092 4.249 4.340 0.002 0.000 0.234 147 R C 2.148 178.537 176.300 0.148 0.000 1.123 147 R CA 1.134 57.308 56.100 0.124 0.000 0.975 147 R CB -1.288 29.048 30.300 0.061 0.000 0.866 147 R HN 0.363 nan 8.270 nan 0.000 0.446 148 L N 0.762 122.050 121.223 0.108 0.000 2.191 148 L HA -0.044 4.297 4.340 0.002 0.000 0.212 148 L C 2.041 178.948 176.870 0.061 0.000 1.103 148 L CA 1.835 56.748 54.840 0.121 0.000 0.769 148 L CB -0.966 41.171 42.059 0.130 0.000 0.908 148 L HN 0.219 nan 8.230 nan 0.000 0.438 149 G N 0.631 109.402 108.800 -0.049 0.000 2.553 149 G HA2 -0.353 3.608 3.960 0.002 0.000 0.218 149 G HA3 -0.353 3.608 3.960 0.002 0.000 0.218 149 G C 1.536 176.174 174.900 -0.436 0.000 1.195 149 G CA 1.462 46.435 45.100 -0.212 0.000 0.779 149 G HN 0.675 nan 8.290 nan 0.000 0.577 150 I N -1.112 119.046 120.570 -0.687 0.000 2.676 150 I HA 0.010 4.181 4.170 0.002 0.000 0.259 150 I C 2.323 178.222 176.117 -0.364 0.000 1.194 150 I CA 0.567 61.411 61.300 -0.760 0.000 1.473 150 I CB -0.278 36.963 38.000 -1.265 0.000 1.096 150 I HN 0.038 nan 8.210 nan 0.000 0.443 151 V N 1.933 121.755 119.914 -0.154 0.000 2.307 151 V HA -0.236 3.886 4.120 0.002 0.000 0.245 151 V C 2.579 178.778 176.094 0.175 0.000 1.045 151 V CA 2.134 64.453 62.300 0.032 0.000 1.024 151 V CB -0.464 31.477 31.823 0.196 0.000 0.651 151 V HN 0.434 nan 8.190 nan 0.000 0.449 152 I N -1.139 119.590 120.570 0.267 0.000 2.252 152 I HA -0.218 3.954 4.170 0.002 0.000 0.245 152 I C 2.350 178.626 176.117 0.265 0.000 1.102 152 I CA 1.635 63.149 61.300 0.357 0.000 1.385 152 I CB -0.392 37.864 38.000 0.428 0.000 1.064 152 I HN 0.208 nan 8.210 nan 0.000 0.414 153 F N 1.117 121.043 119.950 -0.041 0.000 2.134 153 F HA -0.198 4.331 4.527 0.002 0.000 0.299 153 F C 2.850 178.619 175.800 -0.052 0.000 1.097 153 F CA 1.293 59.260 58.000 -0.055 0.000 1.264 153 F CB -1.003 38.013 39.000 0.027 0.000 1.001 153 F HN -0.034 nan 8.300 nan 0.000 0.479 154 S N -0.103 115.695 115.700 0.163 0.000 2.359 154 S HA -0.274 4.198 4.470 0.002 0.000 0.224 154 S C 1.862 176.394 174.600 -0.113 0.000 1.035 154 S CA 1.620 59.838 58.200 0.029 0.000 1.018 154 S CB -0.739 62.474 63.200 0.023 0.000 0.876 154 S HN 0.481 nan 8.310 nan 0.000 0.448 155 N N 0.730 119.318 118.700 -0.187 0.000 2.104 155 N HA -0.133 4.608 4.740 0.002 0.000 0.190 155 N C 1.514 176.867 175.510 -0.262 0.000 1.024 155 N CA 1.351 54.172 53.050 -0.383 0.000 0.853 155 N CB -0.432 37.513 38.487 -0.903 0.000 1.008 155 N HN 0.322 nan 8.380 nan 0.000 0.424 156 F N 0.785 120.561 119.950 -0.290 0.000 2.126 156 F HA -0.053 4.475 4.527 0.002 0.000 0.299 156 F C 1.867 177.490 175.800 -0.296 0.000 1.096 156 F CA 1.258 59.085 58.000 -0.288 0.000 1.255 156 F CB -0.271 38.517 39.000 -0.353 0.000 0.997 156 F HN 0.089 nan 8.300 nan 0.000 0.479 157 L N -0.350 120.759 121.223 -0.189 0.000 2.046 157 L HA -0.245 4.096 4.340 0.002 0.000 0.208 157 L C 2.421 179.108 176.870 -0.306 0.000 1.077 157 L CA 1.388 56.064 54.840 -0.273 0.000 0.747 157 L CB -0.640 41.208 42.059 -0.352 0.000 0.896 157 L HN 0.162 nan 8.230 nan 0.000 0.432 158 I N -0.952 119.448 120.570 -0.283 0.000 2.252 158 I HA -0.246 3.926 4.170 0.002 0.000 0.245 158 I C 2.598 178.470 176.117 -0.408 0.000 1.102 158 I CA 0.813 61.950 61.300 -0.271 0.000 1.385 158 I CB -0.317 37.555 38.000 -0.214 0.000 1.064 158 I HN 0.309 nan 8.210 nan 0.000 0.414 159 Q N 0.534 120.063 119.800 -0.450 0.000 2.181 159 Q HA -0.131 4.210 4.340 0.002 0.000 0.205 159 Q C 1.297 176.873 176.000 -0.705 0.000 0.980 159 Q CA 1.254 56.749 55.803 -0.513 0.000 0.862 159 Q CB -0.504 27.971 28.738 -0.439 0.000 0.905 159 Q HN 0.584 nan 8.270 nan 0.000 0.429 160 N N -0.133 118.153 118.700 -0.690 0.000 2.214 160 N HA -0.018 4.723 4.740 0.002 0.000 0.214 160 N C -0.694 174.606 175.510 -0.350 0.000 1.132 160 N CA -0.041 52.672 53.050 -0.562 0.000 0.856 160 N CB 0.452 38.573 38.487 -0.610 0.000 1.020 160 N HN 0.287 nan 8.380 nan 0.000 0.509 161 H N -1.097 117.873 119.070 -0.165 0.000 2.839 161 H HA -0.106 4.451 4.556 0.002 0.000 0.298 161 H C 0.281 175.566 175.328 -0.072 0.000 1.224 161 H CA 0.626 56.613 56.048 -0.103 0.000 1.144 161 H CB -1.891 27.823 29.762 -0.079 0.000 1.372 161 H HN 0.125 nan 8.280 nan 0.000 0.408 162 K N 0.229 120.604 120.400 -0.043 0.000 2.374 162 K HA 0.016 4.337 4.320 0.002 0.000 0.202 162 K C 1.435 177.982 176.600 -0.090 0.000 1.040 162 K CA 0.652 56.935 56.287 -0.007 0.000 1.085 162 K CB 0.652 33.172 32.500 0.034 0.000 0.873 162 K HN 0.608 nan 8.250 nan 0.000 0.539 163 D N 1.171 121.510 120.400 -0.101 0.000 2.144 163 D HA -0.174 4.467 4.640 0.002 0.000 0.200 163 D C 1.458 177.734 176.300 -0.041 0.000 0.978 163 D CA 0.992 54.929 54.000 -0.104 0.000 0.833 163 D CB 0.023 40.765 40.800 -0.098 0.000 0.961 163 D HN 0.221 nan 8.370 nan 0.000 0.470 164 K N 0.391 120.778 120.400 -0.021 0.000 2.057 164 K HA -0.104 4.217 4.320 0.002 0.000 0.206 164 K C 1.783 178.378 176.600 -0.009 0.000 1.050 164 K CA 1.290 57.575 56.287 -0.003 0.000 0.935 164 K CB 0.002 32.510 32.500 0.013 0.000 0.715 164 K HN 0.070 nan 8.250 nan 0.000 0.439 165 D N 0.430 120.829 120.400 -0.002 0.000 2.117 165 D HA -0.153 4.489 4.640 0.002 0.000 0.197 165 D C 1.618 177.802 176.300 -0.194 0.000 0.987 165 D CA 0.818 54.844 54.000 0.043 0.000 0.829 165 D CB -0.279 40.668 40.800 0.245 0.000 0.961 165 D HN 0.086 nan 8.370 nan 0.000 0.460 166 F N 1.081 120.570 119.950 -0.769 0.000 2.075 166 F HA -0.178 4.350 4.527 0.002 0.000 0.297 166 F C 2.108 177.656 175.800 -0.421 0.000 1.113 166 F CA 0.894 58.247 58.000 -1.078 0.000 1.218 166 F CB -0.279 38.132 39.000 -0.981 0.000 0.984 166 F HN -0.081 nan 8.300 nan 0.000 0.472 167 L N 0.998 122.148 121.223 -0.120 0.000 2.012 167 L HA -0.095 4.246 4.340 0.002 0.000 0.210 167 L C 2.497 179.301 176.870 -0.109 0.000 1.073 167 L CA 2.144 56.919 54.840 -0.109 0.000 0.748 167 L CB -1.467 40.588 42.059 -0.005 0.000 0.891 167 L HN 0.203 nan 8.230 nan 0.000 0.431 168 A N -0.836 121.954 122.820 -0.050 0.000 1.873 168 A HA -0.314 4.007 4.320 0.002 0.000 0.218 168 A C 2.329 179.912 177.584 -0.001 0.000 1.193 168 A CA 2.165 54.197 52.037 -0.009 0.000 0.629 168 A CB -1.360 17.662 19.000 0.037 0.000 0.826 168 A HN 0.570 nan 8.150 nan 0.000 0.447 169 F N -0.125 119.747 119.950 -0.129 0.000 2.102 169 F HA -0.150 4.379 4.527 0.002 0.000 0.298 169 F C 1.928 177.605 175.800 -0.205 0.000 1.105 169 F CA 1.880 59.821 58.000 -0.098 0.000 1.239 169 F CB -0.211 38.818 39.000 0.048 0.000 0.991 169 F HN 0.221 nan 8.300 nan 0.000 0.474 170 L N 0.941 122.058 121.223 -0.177 0.000 2.027 170 L HA -0.205 4.136 4.340 0.002 0.000 0.206 170 L C 2.086 178.820 176.870 -0.228 0.000 1.074 170 L CA 1.778 56.440 54.840 -0.297 0.000 0.745 170 L CB -1.196 40.560 42.059 -0.505 0.000 0.898 170 L HN 0.052 nan 8.230 nan 0.000 0.433 171 N N -0.344 118.256 118.700 -0.166 0.000 2.094 171 N HA -0.234 4.507 4.740 0.002 0.000 0.191 171 N C 2.010 177.440 175.510 -0.134 0.000 1.023 171 N CA 1.615 54.599 53.050 -0.109 0.000 0.857 171 N CB -0.323 38.123 38.487 -0.067 0.000 1.013 171 N HN 0.288 nan 8.380 nan 0.000 0.426 172 K N 0.784 121.074 120.400 -0.184 0.000 2.116 172 K HA 0.138 4.459 4.320 0.002 0.000 0.203 172 K C 1.322 177.764 176.600 -0.263 0.000 1.052 172 K CA 0.884 57.049 56.287 -0.205 0.000 0.952 172 K CB -0.112 32.255 32.500 -0.222 0.000 0.729 172 K HN 0.383 nan 8.250 nan 0.000 0.446 173 N N -0.397 118.081 118.700 -0.371 0.000 2.273 173 N HA 0.078 4.819 4.740 0.002 0.000 0.192 173 N C -0.342 175.021 175.510 -0.246 0.000 1.132 173 N CA 0.503 53.320 53.050 -0.388 0.000 0.887 173 N CB 0.704 38.754 38.487 -0.727 0.000 1.048 173 N HN 0.416 nan 8.380 nan 0.000 0.490 174 E N 0.402 120.473 120.200 -0.214 0.000 3.070 174 E HA -0.165 4.186 4.350 0.002 0.000 0.285 174 E C -0.529 175.989 176.600 -0.136 0.000 0.972 174 E CA 0.330 56.636 56.400 -0.156 0.000 0.915 174 E CB -1.202 28.424 29.700 -0.123 0.000 1.466 174 E HN 0.232 nan 8.360 nan 0.000 0.432 175 N N 0.468 119.095 118.700 -0.122 0.000 2.448 175 N HA 0.197 4.939 4.740 0.002 0.000 0.279 175 N C 0.402 175.898 175.510 -0.023 0.000 1.025 175 N CA -0.285 52.726 53.050 -0.065 0.000 0.898 175 N CB 1.446 39.913 38.487 -0.033 0.000 1.303 175 N HN -0.081 nan 8.380 nan 0.000 0.495 176 L N 3.438 124.657 121.223 -0.006 0.000 2.005 176 L HA -0.008 4.333 4.340 0.002 0.000 0.207 176 L C 2.467 179.440 176.870 0.172 0.000 1.072 176 L CA 1.975 56.877 54.840 0.104 0.000 0.744 176 L CB -0.567 41.604 42.059 0.186 0.000 0.895 176 L HN 0.740 nan 8.230 nan 0.000 0.433 177 A N -0.718 122.166 122.820 0.107 0.000 1.933 177 A HA -0.136 4.185 4.320 0.002 0.000 0.218 177 A C 2.487 180.148 177.584 0.128 0.000 1.175 177 A CA 2.284 54.378 52.037 0.096 0.000 0.628 177 A CB -1.345 17.668 19.000 0.021 0.000 0.814 177 A HN 0.326 nan 8.150 nan 0.000 0.444 178 L N -1.224 120.072 121.223 0.122 0.000 2.093 178 L HA 0.246 4.587 4.340 0.002 0.000 0.208 178 L C 2.919 179.925 176.870 0.225 0.000 1.085 178 L CA 2.528 57.463 54.840 0.159 0.000 0.755 178 L CB -2.118 40.041 42.059 0.165 0.000 0.904 178 L HN 0.658 nan 8.230 nan 0.000 0.435 179 A N -0.811 122.163 122.820 0.257 0.000 1.898 179 A HA -0.207 4.114 4.320 0.002 0.000 0.216 179 A C 2.206 180.002 177.584 0.353 0.000 1.181 179 A CA 1.447 53.593 52.037 0.181 0.000 0.620 179 A CB -0.587 18.285 19.000 -0.213 0.000 0.819 179 A HN 0.738 nan 8.150 nan 0.000 0.442 180 E N 0.002 120.472 120.200 0.451 0.000 2.031 180 E HA -0.208 4.143 4.350 0.002 0.000 0.193 180 E C 1.893 178.680 176.600 0.312 0.000 0.994 180 E CA 1.483 58.210 56.400 0.545 0.000 0.800 180 E CB -0.313 29.733 29.700 0.577 0.000 0.752 180 E HN 0.743 nan 8.360 nan 0.000 0.447 181 N N 0.491 119.307 118.700 0.194 0.000 2.149 181 N HA -0.212 4.529 4.740 0.002 0.000 0.188 181 N C 1.813 177.327 175.510 0.007 0.000 1.019 181 N CA 1.099 54.200 53.050 0.085 0.000 0.857 181 N CB -0.012 38.508 38.487 0.056 0.000 0.997 181 N HN 0.055 nan 8.380 nan 0.000 0.426 182 E N 0.160 120.338 120.200 -0.037 0.000 2.106 182 E HA -0.089 4.262 4.350 0.002 0.000 0.192 182 E C 1.016 177.390 176.600 -0.377 0.000 0.984 182 E CA 1.390 57.621 56.400 -0.281 0.000 0.806 182 E CB -0.064 29.276 29.700 -0.600 0.000 0.750 182 E HN 0.377 nan 8.360 nan 0.000 0.458 183 F N -1.070 118.831 119.950 -0.082 0.000 2.559 183 F HA 0.265 4.793 4.527 0.002 0.000 0.286 183 F C 1.780 177.553 175.800 -0.046 0.000 1.108 183 F CA 0.361 58.341 58.000 -0.034 0.000 1.436 183 F CB 0.378 39.443 39.000 0.108 0.000 1.130 183 F HN -0.031 nan 8.300 nan 0.000 0.584 184 L N -1.617 119.665 121.223 0.097 0.000 2.672 184 L HA 0.371 4.712 4.340 0.002 0.000 0.236 184 L C 1.702 178.514 176.870 -0.096 0.000 1.092 184 L CA 0.741 55.536 54.840 -0.076 0.000 0.887 184 L CB -0.091 41.804 42.059 -0.273 0.000 1.168 184 L HN 0.291 nan 8.230 nan 0.000 0.502 185 G N 1.190 109.968 108.800 -0.036 0.000 2.162 185 G HA2 -0.257 3.704 3.960 0.002 0.000 0.260 185 G HA3 -0.257 3.704 3.960 0.002 0.000 0.260 185 G C -0.086 174.803 174.900 -0.019 0.000 0.976 185 G CA 0.418 45.492 45.100 -0.043 0.000 0.655 185 G HN 0.225 nan 8.290 nan 0.000 0.533 186 V N 0.884 120.815 119.914 0.028 0.000 3.120 186 V HA 0.616 4.737 4.120 0.002 0.000 0.303 186 V C -1.124 175.122 176.094 0.253 0.000 1.238 186 V CA -0.298 62.057 62.300 0.090 0.000 1.008 186 V CB 2.011 33.862 31.823 0.047 0.000 1.064 186 V HN 0.508 nan 8.190 nan 0.000 0.434 187 D N 3.885 124.405 120.400 0.200 0.000 2.340 187 D HA 0.224 4.866 4.640 0.002 0.000 0.251 187 D C 0.852 177.209 176.300 0.095 0.000 1.080 187 D CA -0.023 54.066 54.000 0.149 0.000 0.971 187 D CB 1.171 41.957 40.800 -0.023 0.000 1.137 187 D HN 0.875 nan 8.370 nan 0.000 0.475 188 H N 0.243 119.139 119.070 -0.290 0.000 2.462 188 H HA -0.029 4.528 4.556 0.002 0.000 0.292 188 H C 1.844 177.113 175.328 -0.098 0.000 1.049 188 H CA 0.391 56.098 56.048 -0.569 0.000 1.334 188 H CB 0.010 29.081 29.762 -1.153 0.000 1.404 188 H HN 0.383 nan 8.280 nan 0.000 0.544 189 I N 1.457 121.851 120.570 -0.292 0.000 2.202 189 I HA -0.233 3.938 4.170 0.002 0.000 0.242 189 I C 2.524 178.621 176.117 -0.034 0.000 1.091 189 I CA 1.126 62.353 61.300 -0.121 0.000 1.368 189 I CB -0.240 37.647 38.000 -0.189 0.000 1.058 189 I HN 0.174 nan 8.210 nan 0.000 0.410 190 S N 0.881 116.572 115.700 -0.016 0.000 2.370 190 S HA -0.224 4.247 4.470 0.002 0.000 0.226 190 S C 1.886 176.557 174.600 0.119 0.000 1.033 190 S CA 1.554 59.774 58.200 0.033 0.000 1.011 190 S CB -0.532 62.692 63.200 0.039 0.000 0.852 190 S HN 0.437 nan 8.310 nan 0.000 0.457 191 F N 2.286 122.284 119.950 0.079 0.000 2.134 191 F HA -0.003 4.525 4.527 0.002 0.000 0.299 191 F C 1.747 177.626 175.800 0.131 0.000 1.097 191 F CA 0.988 59.075 58.000 0.147 0.000 1.264 191 F CB -0.499 38.674 39.000 0.288 0.000 1.001 191 F HN 0.084 nan 8.300 nan 0.000 0.479 192 L N -0.033 121.116 121.223 -0.123 0.000 2.083 192 L HA -0.135 4.207 4.340 0.002 0.000 0.209 192 L C 2.825 179.530 176.870 -0.275 0.000 1.083 192 L CA 1.315 55.988 54.840 -0.278 0.000 0.752 192 L CB -1.551 40.462 42.059 -0.077 0.000 0.899 192 L HN 0.341 nan 8.230 nan 0.000 0.433 193 G N -0.047 108.676 108.800 -0.128 0.000 2.446 193 G HA2 -0.359 3.602 3.960 0.002 0.000 0.217 193 G HA3 -0.359 3.602 3.960 0.002 0.000 0.217 193 G C 1.483 176.332 174.900 -0.085 0.000 1.168 193 G CA 0.950 46.002 45.100 -0.079 0.000 0.771 193 G HN 0.371 nan 8.290 nan 0.000 0.551 194 F N 1.147 120.960 119.950 -0.228 0.000 2.075 194 F HA -0.039 4.489 4.527 0.002 0.000 0.297 194 F C 2.290 177.888 175.800 -0.336 0.000 1.113 194 F CA 1.658 59.534 58.000 -0.207 0.000 1.218 194 F CB -0.425 38.481 39.000 -0.156 0.000 0.984 194 F HN 0.121 nan 8.300 nan 0.000 0.472 195 L N 0.740 121.545 121.223 -0.697 0.000 2.012 195 L HA -0.194 4.148 4.340 0.002 0.000 0.210 195 L C 2.044 178.382 176.870 -0.887 0.000 1.073 195 L CA 1.983 56.203 54.840 -1.034 0.000 0.748 195 L CB -0.870 40.440 42.059 -1.248 0.000 0.891 195 L HN 0.311 nan 8.230 nan 0.000 0.431 196 L N -1.556 119.283 121.223 -0.641 0.000 2.240 196 L HA -0.143 4.198 4.340 0.002 0.000 0.211 196 L C 2.544 179.302 176.870 -0.186 0.000 1.106 196 L CA 0.996 55.482 54.840 -0.589 0.000 0.793 196 L CB -0.796 40.891 42.059 -0.621 0.000 0.927 196 L HN 0.427 nan 8.230 nan 0.000 0.446 197 H N 0.744 119.675 119.070 -0.232 0.000 2.293 197 H HA -0.206 4.351 4.556 0.002 0.000 0.300 197 H C 2.366 177.624 175.328 -0.117 0.000 1.082 197 H CA 1.908 57.888 56.048 -0.112 0.000 1.308 197 H CB 0.105 29.795 29.762 -0.119 0.000 1.375 197 H HN 0.005 nan 8.280 nan 0.000 0.495 198 R N -0.444 119.855 120.500 -0.335 0.000 2.105 198 R HA -0.145 4.196 4.340 0.002 0.000 0.239 198 R C 0.988 177.293 176.300 0.008 0.000 1.135 198 R CA 1.633 57.545 56.100 -0.313 0.000 0.967 198 R CB -0.711 29.231 30.300 -0.596 0.000 0.861 198 R HN 0.418 nan 8.270 nan 0.000 0.442 199 W N 1.681 122.893 121.300 -0.146 0.000 3.438 199 W HA 0.297 4.958 4.660 0.002 0.000 0.322 199 W C -0.251 176.398 176.519 0.217 0.000 1.261 199 W CA -0.397 56.977 57.345 0.049 0.000 1.788 199 W CB -0.726 28.791 29.460 0.095 0.000 1.065 199 W HN 0.232 nan 8.180 nan 0.000 0.715 200 N N -0.478 118.378 118.700 0.260 0.000 2.754 200 N HA -0.231 4.510 4.740 0.002 0.000 0.248 200 N C -0.430 175.246 175.510 0.277 0.000 1.093 200 N CA 0.960 54.110 53.050 0.167 0.000 0.699 200 N CB -2.099 36.447 38.487 0.098 0.000 1.016 200 N HN -0.013 nan 8.380 nan 0.000 0.552 201 F N 1.289 121.277 119.950 0.063 0.000 2.403 201 F HA 0.184 4.713 4.527 0.002 0.000 0.320 201 F C 1.584 177.425 175.800 0.068 0.000 1.176 201 F CA -0.938 57.108 58.000 0.077 0.000 1.206 201 F CB 0.292 39.346 39.000 0.091 0.000 1.235 201 F HN -0.032 nan 8.300 nan 0.000 0.565 202 D N 0.672 121.193 120.400 0.201 0.000 2.414 202 D HA 0.004 4.646 4.640 0.002 0.000 0.242 202 D C 0.822 177.223 176.300 0.168 0.000 1.129 202 D CA -0.154 53.931 54.000 0.141 0.000 0.885 202 D CB 0.698 41.550 40.800 0.087 0.000 1.198 202 D HN 0.497 nan 8.370 nan 0.000 0.437 203 D N 2.601 123.083 120.400 0.137 0.000 2.178 203 D HA -0.161 4.480 4.640 0.002 0.000 0.202 203 D C 1.807 178.170 176.300 0.105 0.000 0.974 203 D CA 0.693 54.771 54.000 0.130 0.000 0.841 203 D CB -0.407 40.458 40.800 0.108 0.000 0.953 203 D HN 0.300 nan 8.370 nan 0.000 0.478 204 V N 1.006 120.972 119.914 0.086 0.000 2.307 204 V HA -0.168 3.954 4.120 0.002 0.000 0.245 204 V C 2.724 178.874 176.094 0.094 0.000 1.045 204 V CA 1.345 63.687 62.300 0.069 0.000 1.024 204 V CB -0.686 31.168 31.823 0.051 0.000 0.651 204 V HN 0.200 nan 8.190 nan 0.000 0.449 205 L N -0.246 121.046 121.223 0.116 0.000 1.989 205 L HA -0.223 4.118 4.340 0.002 0.000 0.211 205 L C 2.341 179.299 176.870 0.147 0.000 1.071 205 L CA 2.002 56.927 54.840 0.141 0.000 0.749 205 L CB -0.273 41.894 42.059 0.180 0.000 0.890 205 L HN 0.215 nan 8.230 nan 0.000 0.431 206 I N -0.100 120.563 120.570 0.155 0.000 2.127 206 I HA -0.335 3.836 4.170 0.002 0.000 0.241 206 I C 2.408 178.603 176.117 0.130 0.000 1.075 206 I CA 1.855 63.229 61.300 0.123 0.000 1.334 206 I CB -0.415 37.660 38.000 0.125 0.000 1.040 206 I HN 0.350 nan 8.210 nan 0.000 0.405 207 E N 0.337 120.628 120.200 0.153 0.000 2.208 207 E HA -0.125 4.226 4.350 0.002 0.000 0.193 207 E C 2.269 179.019 176.600 0.249 0.000 0.988 207 E CA 1.141 57.682 56.400 0.235 0.000 0.828 207 E CB 0.012 29.803 29.700 0.151 0.000 0.763 207 E HN 0.400 nan 8.360 nan 0.000 0.478 208 S N 1.009 116.799 115.700 0.151 0.000 2.370 208 S HA -0.169 4.303 4.470 0.002 0.000 0.226 208 S C 2.025 176.715 174.600 0.151 0.000 1.033 208 S CA 0.921 59.206 58.200 0.141 0.000 1.011 208 S CB -0.179 63.093 63.200 0.121 0.000 0.852 208 S HN 0.206 nan 8.310 nan 0.000 0.457 209 I N 1.093 121.741 120.570 0.129 0.000 2.142 209 I HA -0.214 3.957 4.170 0.002 0.000 0.240 209 I C 2.296 178.457 176.117 0.072 0.000 1.078 209 I CA 0.911 62.268 61.300 0.094 0.000 1.343 209 I CB -0.458 37.584 38.000 0.070 0.000 1.046 209 I HN 0.338 nan 8.210 nan 0.000 0.405 210 C N -0.028 119.322 119.300 0.083 0.000 2.419 210 C HA -0.129 4.332 4.460 0.002 0.000 0.281 210 C C 2.115 177.019 174.990 -0.142 0.000 1.336 210 C CA 0.511 59.512 59.018 -0.029 0.000 1.770 210 C CB -1.240 26.480 27.740 -0.032 0.000 1.929 210 C HN 0.394 nan 8.230 nan 0.000 0.509 211 F N -0.582 119.349 119.950 -0.032 0.000 2.639 211 F HA 0.192 4.720 4.527 0.002 0.000 0.300 211 F C 1.758 177.522 175.800 -0.060 0.000 1.109 211 F CA 0.096 58.061 58.000 -0.059 0.000 1.335 211 F CB -0.318 38.634 39.000 -0.080 0.000 1.014 211 F HN -0.027 nan 8.300 nan 0.000 0.537 212 V N 0.752 120.717 119.914 0.086 0.000 2.469 212 V HA -0.244 3.878 4.120 0.002 0.000 0.251 212 V C 2.403 178.520 176.094 0.038 0.000 1.064 212 V CA 1.986 64.321 62.300 0.059 0.000 1.066 212 V CB -0.121 31.733 31.823 0.051 0.000 0.667 212 V HN 0.215 nan 8.190 nan 0.000 0.461 213 R N 0.649 121.158 120.500 0.015 0.000 2.240 213 R HA 0.080 4.421 4.340 0.002 0.000 0.203 213 R C 1.148 177.496 176.300 0.081 0.000 1.011 213 R CA 1.112 57.233 56.100 0.035 0.000 1.007 213 R CB -0.683 29.616 30.300 -0.002 0.000 0.911 213 R HN 0.745 nan 8.270 nan 0.000 0.468 214 T N -2.098 112.495 114.554 0.064 0.000 3.658 214 T HA 0.247 4.598 4.350 0.002 0.000 0.245 214 T C -2.090 172.588 174.700 -0.036 0.000 1.292 214 T CA -1.382 60.768 62.100 0.084 0.000 1.598 214 T CB 1.701 70.573 68.868 0.006 0.000 0.861 214 T HN -0.109 nan 8.240 nan 0.000 0.663 215 P HA -0.212 nan 4.420 nan 0.000 0.218 215 P C 1.691 178.746 177.300 -0.408 0.000 1.148 215 P CA 1.392 64.246 63.100 -0.410 0.000 0.822 215 P CB -0.183 30.925 31.700 -0.988 0.000 0.784 216 H N 0.347 119.307 119.070 -0.183 0.000 2.457 216 H HA 0.045 4.602 4.556 0.002 0.000 0.297 216 H C 1.442 176.819 175.328 0.082 0.000 1.092 216 H CA 1.573 57.688 56.048 0.111 0.000 1.309 216 H CB -1.118 28.749 29.762 0.176 0.000 1.382 216 H HN 0.105 nan 8.280 nan 0.000 0.535 217 A N 1.086 123.500 122.820 -0.676 0.000 2.251 217 A HA 0.515 4.836 4.320 0.002 0.000 0.209 217 A C 1.572 178.995 177.584 -0.267 0.000 1.187 217 A CA 0.247 52.081 52.037 -0.338 0.000 0.823 217 A CB -0.394 18.455 19.000 -0.250 0.000 0.846 217 A HN 0.649 nan 8.150 nan 0.000 0.486 218 A N 0.267 122.831 122.820 -0.428 0.000 2.346 218 A HA 0.495 4.817 4.320 0.002 0.000 0.252 218 A C 0.600 177.922 177.584 -0.437 0.000 1.089 218 A CA -0.530 51.006 52.037 -0.836 0.000 0.797 218 A CB 0.108 18.725 19.000 -0.639 0.000 1.047 218 A HN 0.541 nan 8.150 nan 0.000 0.494 219 R N 0.205 120.444 120.500 -0.435 0.000 2.756 219 R HA 0.014 4.355 4.340 0.002 0.000 0.264 219 R C 0.761 176.987 176.300 -0.124 0.000 1.026 219 R CA -0.275 55.699 56.100 -0.210 0.000 1.121 219 R CB 0.356 30.555 30.300 -0.168 0.000 0.999 219 R HN 0.791 nan 8.270 nan 0.000 0.449 220 E N 2.539 122.702 120.200 -0.063 0.000 2.097 220 E HA -0.257 4.095 4.350 0.002 0.000 0.196 220 E C 1.572 178.162 176.600 -0.016 0.000 1.000 220 E CA 1.851 58.238 56.400 -0.022 0.000 0.804 220 E CB -0.052 29.640 29.700 -0.013 0.000 0.740 220 E HN 0.553 nan 8.360 nan 0.000 0.454 221 K N 0.519 120.903 120.400 -0.028 0.000 2.432 221 K HA 0.045 4.367 4.320 0.002 0.000 0.196 221 K C 1.667 178.262 176.600 -0.009 0.000 1.038 221 K CA 0.662 56.940 56.287 -0.015 0.000 0.986 221 K CB 0.267 32.759 32.500 -0.014 0.000 0.782 221 K HN -0.059 nan 8.250 nan 0.000 0.485 222 V N 1.088 120.983 119.914 -0.032 0.000 3.431 222 V HA 0.016 4.137 4.120 0.002 0.000 0.253 222 V C 1.908 178.012 176.094 0.016 0.000 1.184 222 V CA 0.517 62.801 62.300 -0.027 0.000 1.104 222 V CB 0.008 31.766 31.823 -0.109 0.000 0.799 222 V HN 0.230 nan 8.190 nan 0.000 0.462 223 K N 1.015 121.436 120.400 0.036 0.000 2.044 223 K HA -0.274 4.047 4.320 0.002 0.000 0.210 223 K C 2.194 179.001 176.600 0.344 0.000 1.049 223 K CA 2.089 58.475 56.287 0.165 0.000 0.927 223 K CB -0.190 32.444 32.500 0.223 0.000 0.713 223 K HN 0.357 nan 8.250 nan 0.000 0.443 224 K N 0.907 121.453 120.400 0.244 0.000 2.009 224 K HA -0.180 4.141 4.320 0.002 0.000 0.210 224 K C 2.143 178.967 176.600 0.372 0.000 1.049 224 K CA 2.216 58.667 56.287 0.273 0.000 0.929 224 K CB -0.091 32.437 32.500 0.047 0.000 0.714 224 K HN 0.185 nan 8.250 nan 0.000 0.440 225 S N 0.092 115.928 115.700 0.225 0.000 2.387 225 S HA -0.020 4.452 4.470 0.002 0.000 0.226 225 S C 2.217 176.941 174.600 0.208 0.000 1.026 225 S CA 0.669 58.990 58.200 0.202 0.000 0.972 225 S CB -0.323 62.954 63.200 0.128 0.000 0.814 225 S HN 0.417 nan 8.310 nan 0.000 0.477 226 A N 0.969 123.890 122.820 0.168 0.000 1.902 226 A HA 0.014 4.335 4.320 0.002 0.000 0.217 226 A C 2.019 179.672 177.584 0.116 0.000 1.181 226 A CA 1.369 53.472 52.037 0.110 0.000 0.623 226 A CB -1.180 17.835 19.000 0.025 0.000 0.818 226 A HN 0.521 nan 8.150 nan 0.000 0.443 227 Y N -0.058 120.375 120.300 0.223 0.000 2.097 227 Y HA -0.159 4.392 4.550 0.002 0.000 0.282 227 Y C 2.975 178.986 175.900 0.186 0.000 1.152 227 Y CA 1.267 59.506 58.100 0.231 0.000 1.136 227 Y CB -0.647 38.014 38.460 0.336 0.000 0.975 227 Y HN 0.325 nan 8.280 nan 0.000 0.498 228 A N -0.645 122.420 122.820 0.410 0.000 1.933 228 A HA -0.171 4.150 4.320 0.002 0.000 0.218 228 A C 2.175 179.977 177.584 0.364 0.000 1.175 228 A CA 1.623 53.878 52.037 0.362 0.000 0.628 228 A CB -1.023 18.195 19.000 0.363 0.000 0.814 228 A HN 0.430 nan 8.150 nan 0.000 0.444 229 L N -0.388 121.001 121.223 0.275 0.000 2.056 229 L HA 0.010 4.351 4.340 0.002 0.000 0.207 229 L C 2.646 179.635 176.870 0.198 0.000 1.078 229 L CA 2.069 57.043 54.840 0.224 0.000 0.749 229 L CB -0.738 41.422 42.059 0.169 0.000 0.901 229 L HN 0.322 nan 8.230 nan 0.000 0.433 230 A N -0.428 122.504 122.820 0.186 0.000 1.930 230 A HA -0.144 4.178 4.320 0.002 0.000 0.217 230 A C 2.261 180.014 177.584 0.282 0.000 1.175 230 A CA 1.824 53.968 52.037 0.178 0.000 0.627 230 A CB -0.787 18.317 19.000 0.174 0.000 0.815 230 A HN 0.485 nan 8.150 nan 0.000 0.443 231 I N -0.366 120.357 120.570 0.255 0.000 2.127 231 I HA -0.269 3.902 4.170 0.002 0.000 0.241 231 I C 2.651 178.857 176.117 0.148 0.000 1.075 231 I CA 1.930 63.330 61.300 0.166 0.000 1.334 231 I CB -0.699 37.321 38.000 0.033 0.000 1.040 231 I HN 0.262 nan 8.210 nan 0.000 0.405 232 T N -0.402 114.284 114.554 0.220 0.000 2.684 232 T HA -0.260 4.091 4.350 0.002 0.000 0.267 232 T C 1.567 176.411 174.700 0.240 0.000 1.036 232 T CA 2.000 64.277 62.100 0.295 0.000 1.148 232 T CB -0.416 68.689 68.868 0.394 0.000 0.863 232 T HN 0.394 nan 8.240 nan 0.000 0.436 233 D N 0.168 120.669 120.400 0.168 0.000 2.144 233 D HA -0.112 4.529 4.640 0.002 0.000 0.199 233 D C 1.849 178.157 176.300 0.013 0.000 0.984 233 D CA 1.107 55.159 54.000 0.088 0.000 0.834 233 D CB -0.160 40.653 40.800 0.022 0.000 0.955 233 D HN 0.550 nan 8.370 nan 0.000 0.465 234 H N -0.927 118.175 119.070 0.053 0.000 2.456 234 H HA 0.024 4.581 4.556 0.002 0.000 0.296 234 H C 1.847 177.124 175.328 -0.085 0.000 1.079 234 H CA 1.046 57.099 56.048 0.008 0.000 1.322 234 H CB 0.123 29.879 29.762 -0.010 0.000 1.388 234 H HN 0.201 nan 8.280 nan 0.000 0.538 235 L N -1.635 119.559 121.223 -0.047 0.000 2.249 235 L HA 0.000 4.341 4.340 0.002 0.000 0.207 235 L C 0.727 177.231 176.870 -0.609 0.000 1.090 235 L CA 0.707 55.316 54.840 -0.386 0.000 0.802 235 L CB 0.189 41.906 42.059 -0.570 0.000 0.947 235 L HN 0.227 nan 8.230 nan 0.000 0.453 236 F N -0.321 119.568 119.950 -0.101 0.000 2.746 236 F HA 0.380 4.908 4.527 0.002 0.000 0.320 236 F C 1.245 177.027 175.800 -0.031 0.000 1.097 236 F CA -0.773 57.175 58.000 -0.086 0.000 1.195 236 F CB 0.090 39.032 39.000 -0.097 0.000 1.056 236 F HN -0.193 nan 8.300 nan 0.000 0.562 237 A N 1.684 124.570 122.820 0.111 0.000 2.567 237 A HA 0.145 4.467 4.320 0.002 0.000 0.240 237 A C -1.387 176.269 177.584 0.121 0.000 1.053 237 A CA -0.748 51.363 52.037 0.123 0.000 0.755 237 A CB -0.152 18.909 19.000 0.102 0.000 0.978 237 A HN 0.092 nan 8.150 nan 0.000 0.507 238 P HA -0.149 nan 4.420 nan 0.000 0.216 238 P C 0.685 177.959 177.300 -0.044 0.000 1.150 238 P CA 1.769 64.922 63.100 0.087 0.000 0.837 238 P CB 0.005 31.800 31.700 0.158 0.000 0.786 239 H N -0.922 118.210 119.070 0.103 0.000 2.384 239 H HA -0.012 4.545 4.556 0.002 0.000 0.300 239 H C 0.689 176.044 175.328 0.045 0.000 1.057 239 H CA 1.703 57.797 56.048 0.077 0.000 1.370 239 H CB -0.131 29.679 29.762 0.081 0.000 1.417 239 H HN 0.258 nan 8.280 nan 0.000 0.527 240 D N -1.171 119.317 120.400 0.148 0.000 2.651 240 D HA 0.119 4.760 4.640 0.002 0.000 0.280 240 D C 0.722 177.054 176.300 0.053 0.000 1.496 240 D CA -0.188 53.864 54.000 0.087 0.000 0.792 240 D CB -0.622 40.230 40.800 0.087 0.000 1.144 240 D HN 0.211 nan 8.370 nan 0.000 0.470 241 G N 0.281 109.092 108.800 0.019 0.000 2.305 241 G HA2 0.273 4.235 3.960 0.002 0.000 0.243 241 G HA3 0.273 4.235 3.960 0.002 0.000 0.243 241 G C 0.819 175.641 174.900 -0.131 0.000 1.288 241 G CA 0.507 45.571 45.100 -0.061 0.000 0.901 241 G HN 0.214 nan 8.290 nan 0.000 0.516 242 S N -0.476 115.131 115.700 -0.155 0.000 3.261 242 S HA -0.268 4.204 4.470 0.002 0.000 0.287 242 S C 1.346 175.891 174.600 -0.091 0.000 1.281 242 S CA 0.938 59.026 58.200 -0.187 0.000 1.053 242 S CB -2.001 61.006 63.200 -0.322 0.000 1.251 242 S HN 2.025 nan 8.310 nan 0.000 0.659 243 S N 1.348 117.037 115.700 -0.018 0.000 2.572 243 S HA 0.239 4.711 4.470 0.002 0.000 0.267 243 S C -0.956 173.663 174.600 0.032 0.000 1.361 243 S CA -0.558 57.656 58.200 0.024 0.000 1.009 243 S CB 0.258 63.501 63.200 0.072 0.000 0.888 243 S HN 0.062 nan 8.310 nan 0.000 0.553 244 P HA -0.159 nan 4.420 nan 0.000 0.215 244 P C 1.270 178.599 177.300 0.048 0.000 1.163 244 P CA 1.287 64.403 63.100 0.026 0.000 0.894 244 P CB -0.160 31.562 31.700 0.038 0.000 0.791 245 F N 0.285 120.217 119.950 -0.030 0.000 2.126 245 F HA -0.213 4.315 4.527 0.002 0.000 0.299 245 F C 1.845 177.625 175.800 -0.034 0.000 1.096 245 F CA 1.680 59.665 58.000 -0.024 0.000 1.255 245 F CB -0.604 38.396 39.000 -0.001 0.000 0.997 245 F HN -0.140 nan 8.300 nan 0.000 0.479 246 N N 0.401 119.220 118.700 0.199 0.000 2.300 246 N HA -0.018 4.724 4.740 0.002 0.000 0.179 246 N C 1.980 177.449 175.510 -0.069 0.000 1.016 246 N CA 1.105 54.241 53.050 0.142 0.000 0.876 246 N CB -0.552 38.096 38.487 0.267 0.000 0.979 246 N HN 0.407 nan 8.380 nan 0.000 0.432 247 A N 1.728 124.494 122.820 -0.090 0.000 1.877 247 A HA -0.130 4.191 4.320 0.002 0.000 0.216 247 A C 2.153 179.628 177.584 -0.181 0.000 1.186 247 A CA 1.345 53.297 52.037 -0.143 0.000 0.620 247 A CB -0.354 18.570 19.000 -0.126 0.000 0.822 247 A HN 0.209 nan 8.150 nan 0.000 0.443 248 K N -0.283 120.000 120.400 -0.195 0.000 2.057 248 K HA -0.069 4.253 4.320 0.002 0.000 0.207 248 K C 2.255 178.677 176.600 -0.297 0.000 1.049 248 K CA 1.174 57.328 56.287 -0.222 0.000 0.931 248 K CB -0.329 32.032 32.500 -0.231 0.000 0.714 248 K HN 0.443 nan 8.250 nan 0.000 0.440 249 A N 1.402 123.959 122.820 -0.438 0.000 1.969 249 A HA -0.091 4.230 4.320 0.002 0.000 0.218 249 A C 2.342 179.625 177.584 -0.502 0.000 1.169 249 A CA 1.711 53.407 52.037 -0.569 0.000 0.635 249 A CB -0.616 17.875 19.000 -0.848 0.000 0.810 249 A HN 0.332 nan 8.150 nan 0.000 0.445 250 A N -0.464 122.117 122.820 -0.398 0.000 1.877 250 A HA -0.021 4.300 4.320 0.002 0.000 0.216 250 A C 2.223 179.706 177.584 -0.169 0.000 1.186 250 A CA 1.837 53.738 52.037 -0.227 0.000 0.620 250 A CB -0.950 17.951 19.000 -0.165 0.000 0.822 250 A HN 0.388 nan 8.150 nan 0.000 0.443 251 V N -0.101 119.714 119.914 -0.165 0.000 2.343 251 V HA -0.237 3.884 4.120 0.002 0.000 0.247 251 V C 3.062 179.104 176.094 -0.086 0.000 1.051 251 V CA 1.874 64.106 62.300 -0.112 0.000 1.036 251 V CB -1.285 30.476 31.823 -0.103 0.000 0.654 251 V HN 0.621 nan 8.190 nan 0.000 0.451 252 A N -0.338 122.413 122.820 -0.116 0.000 1.908 252 A HA -0.203 4.118 4.320 0.002 0.000 0.218 252 A C 2.248 179.809 177.584 -0.037 0.000 1.181 252 A CA 1.938 53.923 52.037 -0.087 0.000 0.627 252 A CB -0.582 18.340 19.000 -0.131 0.000 0.818 252 A HN 0.497 nan 8.150 nan 0.000 0.445 253 L N -0.983 120.222 121.223 -0.031 0.000 2.083 253 L HA -0.148 4.193 4.340 0.002 0.000 0.209 253 L C 2.595 179.504 176.870 0.065 0.000 1.083 253 L CA 1.284 56.178 54.840 0.089 0.000 0.752 253 L CB -0.369 41.781 42.059 0.152 0.000 0.899 253 L HN 0.577 nan 8.230 nan 0.000 0.433 254 L N -0.124 121.100 121.223 0.002 0.000 2.042 254 L HA -0.269 4.072 4.340 0.002 0.000 0.210 254 L C 2.543 179.455 176.870 0.070 0.000 1.076 254 L CA 1.697 56.552 54.840 0.025 0.000 0.749 254 L CB -0.182 41.895 42.059 0.029 0.000 0.893 254 L HN 0.153 nan 8.230 nan 0.000 0.432 255 K N -0.556 119.860 120.400 0.028 0.000 2.103 255 K HA -0.188 4.134 4.320 0.002 0.000 0.204 255 K C 2.015 178.614 176.600 -0.001 0.000 1.052 255 K CA 1.362 57.661 56.287 0.019 0.000 0.945 255 K CB -0.122 32.381 32.500 0.005 0.000 0.722 255 K HN 0.453 nan 8.250 nan 0.000 0.443 256 E N 1.192 121.389 120.200 -0.005 0.000 2.051 256 E HA -0.206 4.146 4.350 0.002 0.000 0.192 256 E C 2.002 178.522 176.600 -0.133 0.000 0.991 256 E CA 1.105 57.500 56.400 -0.007 0.000 0.799 256 E CB -0.063 29.695 29.700 0.097 0.000 0.748 256 E HN 0.277 nan 8.360 nan 0.000 0.449 257 A N 1.182 123.770 122.820 -0.386 0.000 1.948 257 A HA -0.280 4.041 4.320 0.002 0.000 0.220 257 A C 2.391 179.864 177.584 -0.186 0.000 1.177 257 A CA 3.013 54.705 52.037 -0.575 0.000 0.636 257 A CB -1.151 17.531 19.000 -0.530 0.000 0.815 257 A HN 0.390 nan 8.150 nan 0.000 0.449 258 K N -0.523 119.839 120.400 -0.063 0.000 2.103 258 K HA -0.174 4.147 4.320 0.002 0.000 0.207 258 K C 2.156 178.735 176.600 -0.036 0.000 1.048 258 K CA 2.476 58.746 56.287 -0.029 0.000 0.930 258 K CB -2.081 30.427 32.500 0.012 0.000 0.716 258 K HN 0.968 nan 8.250 nan 0.000 0.444 259 T N -1.476 113.060 114.554 -0.031 0.000 2.929 259 T HA -0.138 4.213 4.350 0.002 0.000 0.271 259 T C 1.796 176.491 174.700 -0.007 0.000 1.085 259 T CA 1.542 63.635 62.100 -0.012 0.000 1.125 259 T CB -0.160 68.710 68.868 0.003 0.000 0.874 259 T HN 0.650 nan 8.240 nan 0.000 0.494 260 Q N 0.313 120.100 119.800 -0.020 0.000 2.220 260 Q HA 0.449 4.790 4.340 0.002 0.000 0.205 260 Q C 1.427 177.412 176.000 -0.025 0.000 0.865 260 Q CA 0.182 55.983 55.803 -0.003 0.000 0.960 260 Q CB 0.530 29.285 28.738 0.029 0.000 1.097 260 Q HN 0.680 nan 8.270 nan 0.000 0.493 261 G N 1.074 109.847 108.800 -0.044 0.000 2.143 261 G HA2 -0.263 3.698 3.960 0.002 0.000 0.249 261 G HA3 -0.263 3.698 3.960 0.002 0.000 0.249 261 G C -0.123 174.719 174.900 -0.096 0.000 0.981 261 G CA -0.225 44.841 45.100 -0.057 0.000 0.665 261 G HN 0.270 nan 8.290 nan 0.000 0.528 262 I N 1.648 122.142 120.570 -0.127 0.000 2.322 262 I HA 0.276 4.448 4.170 0.002 0.000 0.292 262 I C 0.002 175.945 176.117 -0.290 0.000 1.060 262 I CA -0.749 60.412 61.300 -0.232 0.000 1.309 262 I CB 0.969 38.838 38.000 -0.218 0.000 1.415 262 I HN -0.012 nan 8.210 nan 0.000 0.492 263 N N 7.206 125.701 118.700 -0.343 0.000 2.558 263 N HA 0.290 5.031 4.740 0.002 0.000 0.233 263 N C -0.992 174.323 175.510 -0.324 0.000 1.038 263 N CA -0.210 52.697 53.050 -0.237 0.000 0.934 263 N CB 0.513 38.910 38.487 -0.150 0.000 1.175 263 N HN 0.245 nan 8.380 nan 0.000 0.512 264 F N 0.244 120.196 119.950 0.004 0.000 2.404 264 F HA 0.161 4.689 4.527 0.002 0.000 0.339 264 F C 1.084 176.926 175.800 0.071 0.000 1.105 264 F CA -1.104 56.930 58.000 0.057 0.000 1.087 264 F CB 0.912 40.006 39.000 0.157 0.000 1.143 264 F HN 0.211 nan 8.300 nan 0.000 0.491 265 D N 2.570 123.125 120.400 0.258 0.000 2.339 265 D HA 0.027 4.668 4.640 0.002 0.000 0.256 265 D C 1.009 177.437 176.300 0.213 0.000 1.214 265 D CA 0.084 54.191 54.000 0.179 0.000 0.877 265 D CB 1.266 42.144 40.800 0.129 0.000 1.111 265 D HN 0.456 nan 8.370 nan 0.000 0.478 266 L N 5.279 126.592 121.223 0.151 0.000 1.970 266 L HA -0.188 4.154 4.340 0.002 0.000 0.212 266 L C 1.842 178.773 176.870 0.101 0.000 1.071 266 L CA 1.987 56.898 54.840 0.117 0.000 0.751 266 L CB -1.492 40.610 42.059 0.072 0.000 0.889 266 L HN 0.561 nan 8.230 nan 0.000 0.432 267 N N 0.370 119.121 118.700 0.085 0.000 2.149 267 N HA -0.208 4.533 4.740 0.002 0.000 0.188 267 N C 1.701 177.267 175.510 0.095 0.000 1.019 267 N CA 1.855 54.947 53.050 0.071 0.000 0.857 267 N CB -0.981 37.540 38.487 0.057 0.000 0.997 267 N HN 0.737 nan 8.380 nan 0.000 0.426 268 N N 0.788 119.569 118.700 0.136 0.000 2.120 268 N HA -0.115 4.626 4.740 0.002 0.000 0.188 268 N C 1.625 177.271 175.510 0.228 0.000 1.024 268 N CA 0.658 53.817 53.050 0.182 0.000 0.852 268 N CB -0.345 38.269 38.487 0.211 0.000 1.003 268 N HN 0.157 nan 8.380 nan 0.000 0.424 269 L N 0.471 121.835 121.223 0.236 0.000 2.027 269 L HA 0.038 4.379 4.340 0.002 0.000 0.206 269 L C 2.029 178.900 176.870 0.000 0.000 1.074 269 L CA 1.426 56.298 54.840 0.054 0.000 0.745 269 L CB -0.775 41.283 42.059 -0.001 0.000 0.898 269 L HN 0.267 nan 8.230 nan 0.000 0.433 270 L N -0.352 120.883 121.223 0.022 0.000 2.013 270 L HA -0.255 4.086 4.340 0.002 0.000 0.212 270 L C 2.703 179.586 176.870 0.021 0.000 1.073 270 L CA 1.812 56.654 54.840 0.002 0.000 0.753 270 L CB -1.069 40.996 42.059 0.009 0.000 0.890 270 L HN 0.568 nan 8.230 nan 0.000 0.432 271 S N -0.819 114.911 115.700 0.050 0.000 2.423 271 S HA -0.160 4.311 4.470 0.002 0.000 0.231 271 S C 1.851 176.499 174.600 0.080 0.000 1.014 271 S CA 0.891 59.126 58.200 0.057 0.000 0.965 271 S CB -0.117 63.122 63.200 0.064 0.000 0.785 271 S HN 0.248 nan 8.310 nan 0.000 0.495 272 K N 0.527 120.995 120.400 0.112 0.000 2.367 272 K HA 0.435 4.756 4.320 0.002 0.000 0.194 272 K C 0.188 176.944 176.600 0.260 0.000 1.027 272 K CA -0.226 56.172 56.287 0.186 0.000 1.075 272 K CB -0.140 32.482 32.500 0.203 0.000 0.845 272 K HN 0.386 nan 8.250 nan 0.000 0.529 273 L N 3.278 124.564 121.223 0.105 0.000 2.543 273 L HA 0.004 4.345 4.340 0.002 0.000 0.285 273 L C -1.914 174.927 176.870 -0.047 0.000 1.236 273 L CA -1.341 53.479 54.840 -0.033 0.000 0.871 273 L CB -0.047 41.950 42.059 -0.103 0.000 1.121 273 L HN 0.037 nan 8.230 nan 0.000 0.501 274 P HA 0.043 nan 4.420 nan 0.000 0.268 274 P C -0.105 177.121 177.300 -0.122 0.000 1.205 274 P CA -0.193 62.826 63.100 -0.136 0.000 0.771 274 P CB 0.564 32.087 31.700 -0.296 0.000 0.858 275 N N 2.187 120.849 118.700 -0.063 0.000 2.069 275 N HA -0.240 4.501 4.740 0.002 0.000 0.196 275 N C 1.610 177.074 175.510 -0.076 0.000 1.024 275 N CA 1.700 54.719 53.050 -0.053 0.000 0.869 275 N CB -0.542 37.928 38.487 -0.028 0.000 1.035 275 N HN 0.528 nan 8.380 nan 0.000 0.434 276 K N 0.100 120.440 120.400 -0.101 0.000 2.044 276 K HA -0.158 4.163 4.320 0.002 0.000 0.210 276 K C 1.880 178.405 176.600 -0.126 0.000 1.049 276 K CA 1.646 57.866 56.287 -0.111 0.000 0.927 276 K CB -0.235 32.179 32.500 -0.143 0.000 0.713 276 K HN 0.207 nan 8.250 nan 0.000 0.443 277 A N 1.402 124.116 122.820 -0.178 0.000 1.877 277 A HA -0.167 4.154 4.320 0.002 0.000 0.216 277 A C 1.919 179.430 177.584 -0.122 0.000 1.186 277 A CA 1.670 53.602 52.037 -0.175 0.000 0.620 277 A CB -0.384 18.463 19.000 -0.255 0.000 0.822 277 A HN 0.311 nan 8.150 nan 0.000 0.443 278 K N -0.193 120.145 120.400 -0.104 0.000 2.032 278 K HA -0.176 4.146 4.320 0.002 0.000 0.209 278 K C 1.825 178.391 176.600 -0.056 0.000 1.048 278 K CA 1.663 57.908 56.287 -0.070 0.000 0.927 278 K CB -0.260 32.211 32.500 -0.049 0.000 0.712 278 K HN 0.629 nan 8.250 nan 0.000 0.441 279 E N 0.478 120.646 120.200 -0.054 0.000 2.274 279 E HA -0.084 4.267 4.350 0.002 0.000 0.194 279 E C 1.427 178.003 176.600 -0.041 0.000 0.996 279 E CA 0.506 56.881 56.400 -0.041 0.000 0.840 279 E CB 0.030 29.709 29.700 -0.036 0.000 0.772 279 E HN 0.251 nan 8.360 nan 0.000 0.491 280 N N 0.441 119.110 118.700 -0.052 0.000 2.422 280 N HA -0.035 4.706 4.740 0.002 0.000 0.181 280 N C 1.416 176.899 175.510 -0.045 0.000 1.080 280 N CA 0.128 53.152 53.050 -0.044 0.000 0.893 280 N CB 0.119 38.577 38.487 -0.049 0.000 0.973 280 N HN 0.069 nan 8.380 nan 0.000 0.456 281 L N 1.541 122.730 121.223 -0.056 0.000 2.187 281 L HA -0.147 4.194 4.340 0.002 0.000 0.213 281 L C 0.946 177.788 176.870 -0.047 0.000 1.100 281 L CA 1.636 56.439 54.840 -0.061 0.000 0.765 281 L CB -0.625 41.396 42.059 -0.064 0.000 0.904 281 L HN 0.337 nan 8.230 nan 0.000 0.437 282 N N -2.471 116.208 118.700 -0.035 0.000 2.282 282 N HA 0.021 4.763 4.740 0.002 0.000 0.185 282 N C 0.384 175.883 175.510 -0.018 0.000 1.099 282 N CA -0.035 52.999 53.050 -0.026 0.000 0.878 282 N CB -0.073 38.401 38.487 -0.022 0.000 0.993 282 N HN 0.115 nan 8.380 nan 0.000 0.481 283 K N 0.556 120.946 120.400 -0.016 0.000 2.219 283 K HA 0.349 4.670 4.320 0.002 0.000 0.258 283 K C 0.402 177.004 176.600 0.003 0.000 1.008 283 K CA 0.036 56.319 56.287 -0.007 0.000 0.928 283 K CB 0.264 32.761 32.500 -0.006 0.000 0.983 283 K HN 0.329 nan 8.250 nan 0.000 0.484 284 E N 2.029 122.234 120.200 0.009 0.000 2.366 284 E HA 0.023 4.374 4.350 0.002 0.000 0.266 284 E C -0.278 176.345 176.600 0.038 0.000 1.051 284 E CA -0.532 55.880 56.400 0.020 0.000 0.884 284 E CB 0.214 29.923 29.700 0.015 0.000 1.006 284 E HN 0.462 nan 8.360 nan 0.000 0.417 285 D N 0.000 120.439 120.400 0.066 0.000 6.856 285 D HA 0.000 4.641 4.640 0.002 0.000 0.175 285 D CA 0.000 54.068 54.000 0.114 0.000 0.868 285 D CB 0.000 40.926 40.800 0.209 0.000 0.688 285 D HN 0.000 nan 8.370 nan 0.000 0.683