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 2q32_1_B DATA FIRST_RESID 31 DATA SEQUENCE ADLSELLKEG TKEAHDRAEN TQFVKDFLKG NIKKELFKLA TTALYFTYSA DATA SEQUENCE LEEEMERNKD HPAFAPLYFP MELHRKEALT KDMEYFFGEN WEEQVQAPKA DATA SEQUENCE AQKYVERIHY IGQNEPELLV AHAYTRYMGD LSGGQVLKKV AQRALKLPST DATA SEQUENCE GEGTQFYLFE NVDNAQQFKQ LYRARMNALD LNMKTKERIV EEANKAFEYN DATA SEQUENCE MQIFNELDQA GSTLARET 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.577 177.584 -0.012 0.000 1.274 31 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 31 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 32 D N 0.720 121.111 120.400 -0.015 0.000 2.443 32 D HA 0.143 4.783 4.640 0.001 0.000 0.234 32 D C 1.462 177.740 176.300 -0.036 0.000 1.172 32 D CA -0.080 53.905 54.000 -0.025 0.000 0.878 32 D CB 0.664 41.449 40.800 -0.024 0.000 1.204 32 D HN 0.540 nan 8.370 nan 0.000 0.453 33 L N 2.305 123.494 121.223 -0.058 0.000 2.093 33 L HA -0.201 4.140 4.340 0.001 0.000 0.208 33 L C 2.242 179.037 176.870 -0.124 0.000 1.085 33 L CA 1.860 56.651 54.840 -0.082 0.000 0.755 33 L CB -0.868 41.131 42.059 -0.100 0.000 0.904 33 L HN 0.509 nan 8.230 nan 0.000 0.435 34 S N -1.628 113.985 115.700 -0.144 0.000 2.382 34 S HA -0.174 4.296 4.470 0.001 0.000 0.228 34 S C 1.857 176.448 174.600 -0.015 0.000 1.027 34 S CA 1.115 59.232 58.200 -0.139 0.000 0.991 34 S CB -0.571 62.602 63.200 -0.046 0.000 0.823 34 S HN 0.510 nan 8.310 nan 0.000 0.469 35 E N 1.521 121.715 120.200 -0.010 0.000 2.072 35 E HA 0.102 4.452 4.350 0.001 0.000 0.190 35 E C 2.186 178.790 176.600 0.006 0.000 0.982 35 E CA 0.724 57.128 56.400 0.007 0.000 0.803 35 E CB -0.467 29.234 29.700 0.002 0.000 0.755 35 E HN 0.541 nan 8.360 nan 0.000 0.453 36 L N 0.491 121.712 121.223 -0.003 0.000 2.079 36 L HA -0.187 4.154 4.340 0.001 0.000 0.210 36 L C 2.586 179.468 176.870 0.020 0.000 1.081 36 L CA 0.830 55.672 54.840 0.004 0.000 0.752 36 L CB -0.387 41.672 42.059 -0.001 0.000 0.896 36 L HN 0.112 nan 8.230 nan 0.000 0.433 37 L N -0.387 120.851 121.223 0.024 0.000 2.027 37 L HA -0.218 4.123 4.340 0.001 0.000 0.206 37 L C 2.722 179.656 176.870 0.108 0.000 1.074 37 L CA 1.294 56.184 54.840 0.085 0.000 0.745 37 L CB -0.387 41.727 42.059 0.093 0.000 0.898 37 L HN 0.218 nan 8.230 nan 0.000 0.433 38 K N 0.051 120.505 120.400 0.089 0.000 2.026 38 K HA -0.247 4.073 4.320 0.001 0.000 0.208 38 K C 2.082 178.672 176.600 -0.016 0.000 1.048 38 K CA 1.615 57.922 56.287 0.034 0.000 0.929 38 K CB 0.079 32.600 32.500 0.034 0.000 0.713 38 K HN 0.030 nan 8.250 nan 0.000 0.439 39 E N -0.311 119.887 120.200 -0.002 0.000 2.051 39 E HA -0.097 4.253 4.350 0.001 0.000 0.192 39 E C 1.731 178.322 176.600 -0.014 0.000 0.991 39 E CA 1.687 58.080 56.400 -0.011 0.000 0.799 39 E CB -0.457 29.241 29.700 -0.003 0.000 0.748 39 E HN 0.480 nan 8.360 nan 0.000 0.449 40 G N -1.215 107.586 108.800 0.002 0.000 2.572 40 G HA2 -0.142 3.819 3.960 0.001 0.000 0.216 40 G HA3 -0.142 3.819 3.960 0.001 0.000 0.216 40 G C 1.252 176.146 174.900 -0.009 0.000 1.133 40 G CA 1.244 46.346 45.100 0.004 0.000 0.791 40 G HN 0.398 nan 8.290 nan 0.000 0.538 41 T N -3.027 111.511 114.554 -0.026 0.000 3.182 41 T HA 0.334 4.684 4.350 0.001 0.000 0.277 41 T C 1.537 176.124 174.700 -0.188 0.000 1.013 41 T CA -0.070 61.962 62.100 -0.114 0.000 0.900 41 T CB 0.539 69.376 68.868 -0.052 0.000 1.098 41 T HN 0.167 nan 8.240 nan 0.000 0.543 42 K N 1.721 122.053 120.400 -0.113 0.000 1.991 42 K HA -0.140 4.180 4.320 0.001 0.000 0.212 42 K C 2.158 178.710 176.600 -0.080 0.000 1.049 42 K CA 1.837 58.067 56.287 -0.095 0.000 0.932 42 K CB -0.116 32.346 32.500 -0.063 0.000 0.717 42 K HN 0.438 nan 8.250 nan 0.000 0.441 43 E N -0.338 119.814 120.200 -0.080 0.000 2.086 43 E HA -0.255 4.095 4.350 0.001 0.000 0.200 43 E C 1.903 178.439 176.600 -0.107 0.000 1.012 43 E CA 1.417 57.776 56.400 -0.069 0.000 0.812 43 E CB -0.167 29.502 29.700 -0.053 0.000 0.743 43 E HN 0.431 nan 8.360 nan 0.000 0.453 44 A N 0.672 123.365 122.820 -0.211 0.000 1.969 44 A HA -0.195 4.126 4.320 0.001 0.000 0.218 44 A C 1.939 179.249 177.584 -0.458 0.000 1.169 44 A CA 1.199 53.035 52.037 -0.335 0.000 0.635 44 A CB -0.589 18.115 19.000 -0.492 0.000 0.810 44 A HN 0.322 nan 8.150 nan 0.000 0.445 45 H N -0.331 118.387 119.070 -0.588 0.000 2.357 45 H HA -0.109 4.448 4.556 0.001 0.000 0.301 45 H C 1.147 176.435 175.328 -0.066 0.000 1.082 45 H CA 1.734 57.602 56.048 -0.301 0.000 1.342 45 H CB 0.142 29.785 29.762 -0.198 0.000 1.389 45 H HN 0.413 nan 8.280 nan 0.000 0.511 46 D N 0.053 120.477 120.400 0.039 0.000 2.183 46 D HA -0.070 4.570 4.640 0.001 0.000 0.203 46 D C 2.330 178.635 176.300 0.009 0.000 0.969 46 D CA 0.592 54.610 54.000 0.031 0.000 0.842 46 D CB -0.074 40.736 40.800 0.018 0.000 0.957 46 D HN 0.342 nan 8.370 nan 0.000 0.484 47 R N 0.493 120.992 120.500 -0.001 0.000 2.115 47 R HA 0.086 4.427 4.340 0.001 0.000 0.226 47 R C 2.217 178.534 176.300 0.028 0.000 1.100 47 R CA 0.909 57.017 56.100 0.014 0.000 0.980 47 R CB -0.088 30.223 30.300 0.019 0.000 0.875 47 R HN 0.058 nan 8.270 nan 0.000 0.445 48 A N 1.532 124.387 122.820 0.057 0.000 1.877 48 A HA -0.186 4.134 4.320 0.001 0.000 0.216 48 A C 1.841 179.391 177.584 -0.058 0.000 1.186 48 A CA 1.332 53.418 52.037 0.082 0.000 0.620 48 A CB -0.284 18.843 19.000 0.213 0.000 0.822 48 A HN 0.283 nan 8.150 nan 0.000 0.443 49 E N -0.374 119.804 120.200 -0.036 0.000 2.204 49 E HA -0.128 4.223 4.350 0.001 0.000 0.194 49 E C 0.346 176.914 176.600 -0.053 0.000 0.989 49 E CA 1.022 57.394 56.400 -0.046 0.000 0.824 49 E CB -0.176 29.523 29.700 -0.001 0.000 0.756 49 E HN 0.591 nan 8.360 nan 0.000 0.477 50 N N 0.898 119.575 118.700 -0.038 0.000 2.376 50 N HA -0.004 4.737 4.740 0.001 0.000 0.249 50 N C -0.722 174.765 175.510 -0.039 0.000 1.140 50 N CA 0.046 53.078 53.050 -0.031 0.000 0.870 50 N CB 0.743 39.224 38.487 -0.011 0.000 1.124 50 N HN 0.081 nan 8.380 nan 0.000 0.505 51 T N -3.166 111.338 114.554 -0.083 0.000 2.899 51 T HA 0.108 4.459 4.350 0.001 0.000 0.284 51 T C 1.252 175.922 174.700 -0.050 0.000 1.004 51 T CA -0.561 61.493 62.100 -0.077 0.000 1.043 51 T CB 1.707 70.464 68.868 -0.186 0.000 1.013 51 T HN -0.041 nan 8.240 nan 0.000 0.518 52 Q N 0.374 120.180 119.800 0.009 0.000 2.170 52 Q HA -0.023 4.318 4.340 0.001 0.000 0.203 52 Q C 1.548 177.581 176.000 0.054 0.000 0.976 52 Q CA 1.498 57.320 55.803 0.033 0.000 0.858 52 Q CB -0.634 28.138 28.738 0.058 0.000 0.907 52 Q HN 0.826 nan 8.270 nan 0.000 0.433 53 F N -0.731 119.182 119.950 -0.062 0.000 2.051 53 F HA -0.179 4.348 4.527 0.001 0.000 0.296 53 F C 1.858 177.629 175.800 -0.048 0.000 1.122 53 F CA 1.576 59.561 58.000 -0.024 0.000 1.201 53 F CB -0.446 38.562 39.000 0.013 0.000 0.978 53 F HN -0.049 nan 8.300 nan 0.000 0.472 54 V N 0.843 120.688 119.914 -0.115 0.000 2.332 54 V HA -0.339 3.781 4.120 0.001 0.000 0.248 54 V C 2.374 178.421 176.094 -0.078 0.000 1.055 54 V CA 2.239 64.440 62.300 -0.165 0.000 1.038 54 V CB -0.820 30.845 31.823 -0.264 0.000 0.651 54 V HN 0.290 nan 8.190 nan 0.000 0.450 55 K N -0.150 120.208 120.400 -0.070 0.000 2.001 55 K HA -0.237 4.084 4.320 0.001 0.000 0.214 55 K C 2.027 178.602 176.600 -0.041 0.000 1.050 55 K CA 2.018 58.282 56.287 -0.040 0.000 0.934 55 K CB -0.451 32.029 32.500 -0.032 0.000 0.718 55 K HN 0.449 nan 8.250 nan 0.000 0.443 56 D N 0.168 120.525 120.400 -0.071 0.000 2.123 56 D HA -0.166 4.474 4.640 0.001 0.000 0.196 56 D C 1.736 177.963 176.300 -0.122 0.000 0.992 56 D CA 0.924 54.866 54.000 -0.096 0.000 0.833 56 D CB -0.289 40.444 40.800 -0.111 0.000 0.954 56 D HN 0.085 nan 8.370 nan 0.000 0.455 57 F N 1.143 120.894 119.950 -0.332 0.000 2.011 57 F HA -0.273 4.255 4.527 0.001 0.000 0.296 57 F C 2.188 177.887 175.800 -0.168 0.000 1.144 57 F CA 1.173 58.993 58.000 -0.299 0.000 1.185 57 F CB -0.286 38.498 39.000 -0.360 0.000 0.961 57 F HN -0.132 nan 8.300 nan 0.000 0.485 58 L N 0.893 122.262 121.223 0.242 0.000 2.051 58 L HA -0.285 4.055 4.340 0.001 0.000 0.214 58 L C 2.320 179.187 176.870 -0.005 0.000 1.076 58 L CA 1.829 56.746 54.840 0.128 0.000 0.758 58 L CB -1.156 40.956 42.059 0.088 0.000 0.890 58 L HN 0.180 nan 8.230 nan 0.000 0.433 59 K N -1.355 119.022 120.400 -0.037 0.000 2.362 59 K HA -0.035 4.286 4.320 0.001 0.000 0.200 59 K C 1.387 177.928 176.600 -0.099 0.000 1.046 59 K CA 0.841 57.092 56.287 -0.059 0.000 0.952 59 K CB -0.002 32.466 32.500 -0.054 0.000 0.753 59 K HN 0.497 nan 8.250 nan 0.000 0.466 60 G N 0.646 109.350 108.800 -0.161 0.000 2.259 60 G HA2 -0.187 3.773 3.960 0.001 0.000 0.217 60 G HA3 -0.187 3.773 3.960 0.001 0.000 0.217 60 G C -0.241 174.523 174.900 -0.227 0.000 1.001 60 G CA -0.190 44.782 45.100 -0.214 0.000 0.627 60 G HN 0.277 nan 8.290 nan 0.000 0.501 61 N N 1.140 119.737 118.700 -0.170 0.000 2.892 61 N HA 0.351 5.091 4.740 0.001 0.000 0.300 61 N C -0.636 174.770 175.510 -0.174 0.000 1.211 61 N CA 0.537 53.502 53.050 -0.142 0.000 1.158 61 N CB 0.673 39.104 38.487 -0.093 0.000 1.455 61 N HN 0.480 nan 8.380 nan 0.000 0.524 62 I N 0.400 120.835 120.570 -0.225 0.000 2.509 62 I HA 0.270 4.441 4.170 0.001 0.000 0.293 62 I C -0.302 175.744 176.117 -0.120 0.000 1.020 62 I CA -0.962 60.219 61.300 -0.199 0.000 1.088 62 I CB 1.673 39.468 38.000 -0.342 0.000 1.267 62 I HN -0.026 nan 8.210 nan 0.000 0.430 63 K N 5.578 125.966 120.400 -0.021 0.000 2.182 63 K HA 0.345 4.666 4.320 0.001 0.000 0.262 63 K C 0.973 177.598 176.600 0.041 0.000 0.957 63 K CA -0.575 55.712 56.287 -0.001 0.000 0.842 63 K CB 1.495 34.006 32.500 0.019 0.000 1.099 63 K HN 0.572 nan 8.250 nan 0.000 0.438 64 K N 2.063 122.468 120.400 0.008 0.000 2.066 64 K HA -0.296 4.024 4.320 0.001 0.000 0.221 64 K C 0.804 177.415 176.600 0.017 0.000 1.056 64 K CA 2.087 58.382 56.287 0.013 0.000 0.950 64 K CB 0.129 32.638 32.500 0.015 0.000 0.726 64 K HN 0.597 nan 8.250 nan 0.000 0.456 65 E N 0.377 120.593 120.200 0.027 0.000 2.150 65 E HA -0.168 4.182 4.350 0.001 0.000 0.193 65 E C 1.987 178.636 176.600 0.083 0.000 0.985 65 E CA 0.688 57.106 56.400 0.031 0.000 0.814 65 E CB -0.143 29.583 29.700 0.044 0.000 0.752 65 E HN 0.260 nan 8.360 nan 0.000 0.466 66 L N -0.229 121.078 121.223 0.139 0.000 2.131 66 L HA -0.006 4.334 4.340 0.001 0.000 0.206 66 L C 2.071 179.120 176.870 0.299 0.000 1.087 66 L CA 0.979 55.957 54.840 0.229 0.000 0.767 66 L CB -0.620 41.617 42.059 0.296 0.000 0.917 66 L HN 0.004 nan 8.230 nan 0.000 0.441 67 F N 0.430 120.444 119.950 0.106 0.000 2.134 67 F HA -0.234 4.293 4.527 0.001 0.000 0.299 67 F C 2.340 178.083 175.800 -0.096 0.000 1.097 67 F CA 1.695 59.741 58.000 0.077 0.000 1.264 67 F CB -0.115 38.861 39.000 -0.039 0.000 1.001 67 F HN -0.014 nan 8.300 nan 0.000 0.479 68 K N -0.319 119.986 120.400 -0.160 0.000 2.063 68 K HA -0.201 4.120 4.320 0.001 0.000 0.208 68 K C 1.916 178.531 176.600 0.025 0.000 1.048 68 K CA 1.481 57.623 56.287 -0.243 0.000 0.928 68 K CB -0.527 31.817 32.500 -0.260 0.000 0.713 68 K HN 0.198 nan 8.250 nan 0.000 0.442 69 L N 0.823 122.081 121.223 0.059 0.000 2.046 69 L HA -0.112 4.228 4.340 0.001 0.000 0.208 69 L C 2.207 179.061 176.870 -0.027 0.000 1.077 69 L CA 1.727 56.606 54.840 0.064 0.000 0.747 69 L CB -0.942 41.159 42.059 0.070 0.000 0.896 69 L HN 0.153 nan 8.230 nan 0.000 0.432 70 A N -1.757 121.017 122.820 -0.077 0.000 1.902 70 A HA -0.194 4.126 4.320 0.001 0.000 0.217 70 A C 2.224 179.662 177.584 -0.244 0.000 1.181 70 A CA 2.187 54.127 52.037 -0.163 0.000 0.623 70 A CB -1.006 17.967 19.000 -0.045 0.000 0.818 70 A HN 0.476 nan 8.150 nan 0.000 0.443 71 T N -0.261 114.095 114.554 -0.331 0.000 2.867 71 T HA -0.100 4.251 4.350 0.001 0.000 0.268 71 T C 1.911 176.515 174.700 -0.161 0.000 1.057 71 T CA 1.792 63.690 62.100 -0.337 0.000 1.136 71 T CB -0.514 68.155 68.868 -0.331 0.000 0.874 71 T HN 0.539 nan 8.240 nan 0.000 0.466 72 T N 2.069 116.595 114.554 -0.048 0.000 2.737 72 T HA 0.032 4.382 4.350 0.001 0.000 0.265 72 T C 2.498 177.303 174.700 0.175 0.000 1.038 72 T CA 1.077 63.212 62.100 0.059 0.000 1.144 72 T CB -0.556 68.367 68.868 0.091 0.000 0.866 72 T HN 0.450 nan 8.240 nan 0.000 0.434 73 A N 1.282 124.137 122.820 0.057 0.000 1.902 73 A HA 0.001 4.321 4.320 0.001 0.000 0.217 73 A C 2.310 179.910 177.584 0.027 0.000 1.181 73 A CA 1.219 53.280 52.037 0.041 0.000 0.623 73 A CB -0.873 18.070 19.000 -0.094 0.000 0.818 73 A HN 0.466 nan 8.150 nan 0.000 0.443 74 L N -2.220 118.947 121.223 -0.093 0.000 2.046 74 L HA -0.193 4.148 4.340 0.001 0.000 0.208 74 L C 2.575 179.446 176.870 0.002 0.000 1.077 74 L CA 1.828 56.593 54.840 -0.126 0.000 0.747 74 L CB -0.741 40.962 42.059 -0.592 0.000 0.896 74 L HN 0.590 nan 8.230 nan 0.000 0.432 75 Y N 0.449 120.647 120.300 -0.171 0.000 2.053 75 Y HA -0.342 4.208 4.550 0.001 0.000 0.277 75 Y C 2.303 178.122 175.900 -0.135 0.000 1.159 75 Y CA 1.826 59.801 58.100 -0.207 0.000 1.125 75 Y CB -0.499 37.725 38.460 -0.393 0.000 0.969 75 Y HN -0.037 nan 8.280 nan 0.000 0.492 76 F N -0.291 119.660 119.950 0.002 0.000 2.186 76 F HA -0.160 4.367 4.527 0.001 0.000 0.299 76 F C 2.517 178.221 175.800 -0.161 0.000 1.090 76 F CA 1.815 59.764 58.000 -0.083 0.000 1.307 76 F CB -1.192 37.839 39.000 0.052 0.000 1.019 76 F HN -0.036 nan 8.300 nan 0.000 0.489 77 T N -0.932 113.663 114.554 0.068 0.000 2.652 77 T HA -0.260 4.091 4.350 0.001 0.000 0.267 77 T C 1.709 176.278 174.700 -0.219 0.000 1.039 77 T CA 1.865 63.919 62.100 -0.077 0.000 1.153 77 T CB -0.643 68.222 68.868 -0.004 0.000 0.863 77 T HN 0.192 nan 8.240 nan 0.000 0.428 78 Y N 0.701 120.900 120.300 -0.168 0.000 2.395 78 Y HA 0.035 4.586 4.550 0.001 0.000 0.293 78 Y C 2.956 178.729 175.900 -0.210 0.000 1.123 78 Y CA 0.647 58.657 58.100 -0.150 0.000 1.227 78 Y CB -0.441 37.974 38.460 -0.074 0.000 1.012 78 Y HN 0.153 nan 8.280 nan 0.000 0.552 79 S N -0.110 115.471 115.700 -0.198 0.000 2.353 79 S HA -0.259 4.211 4.470 0.001 0.000 0.222 79 S C 2.376 176.881 174.600 -0.159 0.000 1.035 79 S CA 1.341 59.388 58.200 -0.256 0.000 1.025 79 S CB -0.562 62.356 63.200 -0.470 0.000 0.902 79 S HN 0.477 nan 8.310 nan 0.000 0.440 80 A N 1.130 123.826 122.820 -0.206 0.000 1.877 80 A HA -0.022 4.299 4.320 0.001 0.000 0.216 80 A C 2.155 179.518 177.584 -0.367 0.000 1.186 80 A CA 1.682 53.508 52.037 -0.352 0.000 0.620 80 A CB -0.925 17.704 19.000 -0.619 0.000 0.822 80 A HN 0.544 nan 8.150 nan 0.000 0.443 81 L N 0.009 121.026 121.223 -0.344 0.000 2.046 81 L HA -0.134 4.206 4.340 0.001 0.000 0.208 81 L C 2.137 178.927 176.870 -0.134 0.000 1.077 81 L CA 2.393 57.070 54.840 -0.272 0.000 0.747 81 L CB -0.563 41.330 42.059 -0.276 0.000 0.896 81 L HN 0.528 nan 8.230 nan 0.000 0.432 82 E N -1.132 118.994 120.200 -0.122 0.000 2.216 82 E HA -0.179 4.171 4.350 0.001 0.000 0.192 82 E C 1.974 178.546 176.600 -0.046 0.000 0.988 82 E CA 0.662 56.959 56.400 -0.171 0.000 0.834 82 E CB -0.028 29.432 29.700 -0.399 0.000 0.772 82 E HN 0.540 nan 8.360 nan 0.000 0.479 83 E N 0.869 121.047 120.200 -0.036 0.000 2.110 83 E HA -0.215 4.136 4.350 0.001 0.000 0.193 83 E C 1.580 178.184 176.600 0.006 0.000 0.988 83 E CA 0.888 57.299 56.400 0.019 0.000 0.804 83 E CB 0.263 30.001 29.700 0.064 0.000 0.745 83 E HN 0.145 nan 8.360 nan 0.000 0.458 84 E N -0.190 119.977 120.200 -0.056 0.000 2.170 84 E HA -0.072 4.279 4.350 0.001 0.000 0.191 84 E C 2.029 178.519 176.600 -0.183 0.000 0.981 84 E CA 0.544 56.873 56.400 -0.119 0.000 0.830 84 E CB -0.099 29.485 29.700 -0.194 0.000 0.775 84 E HN 0.399 nan 8.360 nan 0.000 0.470 85 M N 0.397 119.920 119.600 -0.129 0.000 2.132 85 M HA -0.147 4.334 4.480 0.001 0.000 0.263 85 M C 2.239 178.654 176.300 0.192 0.000 1.065 85 M CA 1.275 56.532 55.300 -0.072 0.000 1.122 85 M CB -0.167 32.626 32.600 0.322 0.000 1.365 85 M HN -0.075 nan 8.290 nan 0.000 0.411 86 E N 1.014 121.367 120.200 0.255 0.000 2.070 86 E HA -0.243 4.108 4.350 0.001 0.000 0.197 86 E C 1.934 178.532 176.600 -0.005 0.000 1.004 86 E CA 1.718 58.228 56.400 0.183 0.000 0.805 86 E CB -0.230 29.596 29.700 0.210 0.000 0.744 86 E HN 0.275 nan 8.360 nan 0.000 0.451 87 R N -0.291 120.198 120.500 -0.018 0.000 2.127 87 R HA -0.068 4.272 4.340 0.001 0.000 0.238 87 R C 0.642 176.909 176.300 -0.054 0.000 1.134 87 R CA 1.568 57.641 56.100 -0.045 0.000 0.975 87 R CB -0.059 30.206 30.300 -0.058 0.000 0.865 87 R HN 0.180 nan 8.270 nan 0.000 0.447 88 N N 0.576 119.235 118.700 -0.067 0.000 2.275 88 N HA -0.015 4.726 4.740 0.001 0.000 0.236 88 N C 0.459 176.048 175.510 0.131 0.000 1.154 88 N CA 0.064 53.114 53.050 -0.000 0.000 0.866 88 N CB 0.871 39.271 38.487 -0.146 0.000 1.093 88 N HN 0.380 nan 8.380 nan 0.000 0.515 89 K N -0.102 120.252 120.400 -0.076 0.000 2.280 89 K HA -0.040 4.280 4.320 0.001 0.000 0.202 89 K C 0.118 176.617 176.600 -0.169 0.000 1.047 89 K CA 1.233 57.308 56.287 -0.353 0.000 0.942 89 K CB 0.239 32.035 32.500 -1.172 0.000 0.739 89 K HN -0.110 nan 8.250 nan 0.000 0.457 90 D N 0.007 120.371 120.400 -0.060 0.000 2.469 90 D HA 0.010 4.651 4.640 0.001 0.000 0.215 90 D C -0.484 175.829 176.300 0.022 0.000 1.154 90 D CA -0.090 53.888 54.000 -0.037 0.000 0.832 90 D CB 0.156 40.921 40.800 -0.058 0.000 1.008 90 D HN 0.272 nan 8.370 nan 0.000 0.506 91 H N 1.837 120.912 119.070 0.009 0.000 2.646 91 H HA 0.107 4.664 4.556 0.000 0.000 0.325 91 H C -1.710 173.642 175.328 0.041 0.000 1.075 91 H CA -1.278 54.788 56.048 0.030 0.000 1.421 91 H CB 2.053 31.849 29.762 0.056 0.000 1.461 91 H HN -0.210 nan 8.280 nan 0.000 0.525 92 P HA -0.046 nan 4.420 nan 0.000 0.222 92 P C 0.761 178.140 177.300 0.131 0.000 1.147 92 P CA 1.241 64.336 63.100 -0.008 0.000 0.790 92 P CB 0.215 31.853 31.700 -0.102 0.000 0.780 93 A N -3.052 120.002 122.820 0.389 0.000 2.208 93 A HA 0.102 4.423 4.320 0.001 0.000 0.209 93 A C 1.554 179.313 177.584 0.291 0.000 1.161 93 A CA 0.601 52.825 52.037 0.312 0.000 0.782 93 A CB -1.013 18.185 19.000 0.329 0.000 0.816 93 A HN 0.213 nan 8.150 nan 0.000 0.477 94 F N -1.945 118.090 119.950 0.142 0.000 2.767 94 F HA 0.380 4.907 4.527 0.001 0.000 0.329 94 F C 2.075 177.915 175.800 0.066 0.000 0.912 94 F CA 0.320 58.369 58.000 0.081 0.000 1.115 94 F CB -0.310 38.724 39.000 0.058 0.000 0.936 94 F HN 0.142 nan 8.300 nan 0.000 0.624 95 A N 1.897 124.724 122.820 0.012 0.000 1.923 95 A HA -0.262 4.058 4.320 0.001 0.000 0.222 95 A C -0.429 177.004 177.584 -0.252 0.000 1.258 95 A CA 2.734 54.715 52.037 -0.092 0.000 0.670 95 A CB -2.343 16.632 19.000 -0.041 0.000 0.834 95 A HN 0.391 nan 8.150 nan 0.000 0.470 96 P HA -0.052 nan 4.420 nan 0.000 0.225 96 P C 0.819 177.872 177.300 -0.412 0.000 1.148 96 P CA 0.797 63.725 63.100 -0.288 0.000 0.779 96 P CB -0.108 31.472 31.700 -0.200 0.000 0.780 97 L N -3.000 117.879 121.223 -0.573 0.000 2.653 97 L HA 0.140 4.480 4.340 0.001 0.000 0.231 97 L C 0.509 177.154 176.870 -0.375 0.000 1.153 97 L CA -0.443 54.087 54.840 -0.517 0.000 0.933 97 L CB -0.547 41.114 42.059 -0.664 0.000 1.175 97 L HN -0.035 nan 8.230 nan 0.000 0.473 98 Y N 0.815 120.724 120.300 -0.652 0.000 2.477 98 Y HA 0.281 4.832 4.550 0.001 0.000 0.349 98 Y C -0.598 175.007 175.900 -0.493 0.000 0.977 98 Y CA -0.335 57.583 58.100 -0.302 0.000 1.214 98 Y CB 0.223 38.600 38.460 -0.140 0.000 1.124 98 Y HN -0.032 nan 8.280 nan 0.000 0.521 99 F N 8.847 128.575 119.950 -0.368 0.000 2.710 99 F HA 0.305 4.833 4.527 0.001 0.000 0.345 99 F C -1.858 173.555 175.800 -0.646 0.000 1.362 99 F CA -1.951 55.849 58.000 -0.333 0.000 1.175 99 F CB 0.889 39.930 39.000 0.069 0.000 1.561 99 F HN 0.420 nan 8.300 nan 0.000 0.593 100 P HA -0.190 nan 4.420 nan 0.000 0.215 100 P C 1.869 178.878 177.300 -0.485 0.000 1.157 100 P CA 1.608 63.975 63.100 -1.220 0.000 0.863 100 P CB 0.409 31.604 31.700 -0.841 0.000 0.787 101 M N -0.773 118.678 119.600 -0.249 0.000 2.149 101 M HA -0.183 4.298 4.480 0.001 0.000 0.261 101 M C 1.902 178.154 176.300 -0.079 0.000 1.064 101 M CA 1.978 57.216 55.300 -0.103 0.000 1.102 101 M CB -0.564 32.009 32.600 -0.045 0.000 1.369 101 M HN -0.083 nan 8.290 nan 0.000 0.408 102 E N -0.392 119.758 120.200 -0.083 0.000 2.140 102 E HA 0.055 4.406 4.350 0.001 0.000 0.191 102 E C 1.684 178.226 176.600 -0.096 0.000 0.973 102 E CA 0.859 57.154 56.400 -0.175 0.000 0.829 102 E CB 0.202 29.654 29.700 -0.413 0.000 0.781 102 E HN 0.416 nan 8.360 nan 0.000 0.466 103 L N -0.795 120.401 121.223 -0.045 0.000 2.717 103 L HA 0.200 4.541 4.340 0.001 0.000 0.239 103 L C 0.297 177.303 176.870 0.228 0.000 1.086 103 L CA -0.122 54.771 54.840 0.088 0.000 0.897 103 L CB 0.211 42.131 42.059 -0.232 0.000 1.214 103 L HN 0.114 nan 8.230 nan 0.000 0.508 104 H N 0.734 119.807 119.070 0.004 0.000 2.848 104 H HA 0.089 4.645 4.556 0.001 0.000 0.341 104 H C 0.388 175.744 175.328 0.047 0.000 1.060 104 H CA -0.443 55.660 56.048 0.091 0.000 1.444 104 H CB 1.210 31.004 29.762 0.054 0.000 1.446 104 H HN -0.018 nan 8.280 nan 0.000 0.583 105 R N 2.642 123.252 120.500 0.184 0.000 2.373 105 R HA -0.004 4.336 4.340 0.001 0.000 0.221 105 R C 1.869 178.178 176.300 0.014 0.000 0.893 105 R CA 0.032 56.118 56.100 -0.024 0.000 1.049 105 R CB -0.181 29.997 30.300 -0.203 0.000 1.119 105 R HN 0.578 nan 8.270 nan 0.000 0.535 106 K N 1.640 122.075 120.400 0.059 0.000 2.032 106 K HA -0.162 4.159 4.320 0.001 0.000 0.209 106 K C 1.765 178.428 176.600 0.105 0.000 1.048 106 K CA 1.701 58.014 56.287 0.043 0.000 0.927 106 K CB 0.095 32.598 32.500 0.004 0.000 0.712 106 K HN 0.115 nan 8.250 nan 0.000 0.441 107 E N -0.259 119.994 120.200 0.089 0.000 2.058 107 E HA -0.217 4.133 4.350 0.001 0.000 0.194 107 E C 1.872 178.506 176.600 0.057 0.000 0.997 107 E CA 1.155 57.607 56.400 0.087 0.000 0.801 107 E CB -0.141 29.597 29.700 0.065 0.000 0.746 107 E HN 0.468 nan 8.360 nan 0.000 0.450 108 A N 0.981 123.807 122.820 0.010 0.000 1.883 108 A HA -0.175 4.146 4.320 0.001 0.000 0.217 108 A C 2.214 179.801 177.584 0.006 0.000 1.186 108 A CA 1.213 53.235 52.037 -0.025 0.000 0.624 108 A CB -0.707 18.229 19.000 -0.107 0.000 0.822 108 A HN 0.263 nan 8.150 nan 0.000 0.444 109 L N -0.720 120.524 121.223 0.036 0.000 2.141 109 L HA -0.135 4.206 4.340 0.001 0.000 0.209 109 L C 2.722 179.594 176.870 0.004 0.000 1.094 109 L CA 1.538 56.398 54.840 0.034 0.000 0.763 109 L CB -0.664 41.431 42.059 0.061 0.000 0.908 109 L HN 0.351 nan 8.230 nan 0.000 0.437 110 T N -0.440 114.172 114.554 0.097 0.000 2.720 110 T HA -0.205 4.146 4.350 0.001 0.000 0.268 110 T C 1.894 176.544 174.700 -0.083 0.000 1.037 110 T CA 1.304 63.424 62.100 0.034 0.000 1.144 110 T CB -0.077 68.940 68.868 0.247 0.000 0.864 110 T HN 0.303 nan 8.240 nan 0.000 0.444 111 K N 0.727 121.116 120.400 -0.019 0.000 2.097 111 K HA -0.085 4.235 4.320 0.001 0.000 0.205 111 K C 1.984 178.555 176.600 -0.049 0.000 1.050 111 K CA 1.277 57.551 56.287 -0.022 0.000 0.938 111 K CB -0.074 32.419 32.500 -0.011 0.000 0.718 111 K HN 0.252 nan 8.250 nan 0.000 0.442 112 D N 0.360 120.733 120.400 -0.045 0.000 2.183 112 D HA -0.082 4.558 4.640 0.001 0.000 0.203 112 D C 1.879 178.210 176.300 0.052 0.000 0.969 112 D CA 0.936 54.963 54.000 0.044 0.000 0.842 112 D CB 0.084 40.957 40.800 0.123 0.000 0.957 112 D HN 0.097 nan 8.370 nan 0.000 0.484 113 M N 0.521 119.949 119.600 -0.285 0.000 2.156 113 M HA -0.066 4.414 4.480 0.001 0.000 0.264 113 M C 1.973 177.885 176.300 -0.647 0.000 1.067 113 M CA 1.136 56.030 55.300 -0.677 0.000 1.131 113 M CB -0.768 30.664 32.600 -1.946 0.000 1.368 113 M HN 0.048 nan 8.290 nan 0.000 0.416 114 E N -0.667 119.202 120.200 -0.551 0.000 2.085 114 E HA -0.256 4.095 4.350 0.001 0.000 0.194 114 E C 1.913 178.485 176.600 -0.046 0.000 0.994 114 E CA 1.556 57.861 56.400 -0.159 0.000 0.801 114 E CB -0.433 29.281 29.700 0.023 0.000 0.743 114 E HN 0.496 nan 8.360 nan 0.000 0.453 115 Y N -0.091 120.093 120.300 -0.192 0.000 2.128 115 Y HA -0.255 4.295 4.550 0.001 0.000 0.284 115 Y C 1.710 177.406 175.900 -0.340 0.000 1.154 115 Y CA 1.593 59.516 58.100 -0.295 0.000 1.149 115 Y CB -0.040 38.144 38.460 -0.461 0.000 0.976 115 Y HN -0.039 nan 8.280 nan 0.000 0.505 116 F N -2.315 117.555 119.950 -0.134 0.000 2.569 116 F HA 0.065 4.592 4.527 0.001 0.000 0.295 116 F C 0.963 176.410 175.800 -0.589 0.000 1.115 116 F CA 0.745 58.509 58.000 -0.393 0.000 1.450 116 F CB -0.142 38.630 39.000 -0.379 0.000 1.107 116 F HN -0.017 nan 8.300 nan 0.000 0.563 117 F N -0.719 119.249 119.950 0.030 0.000 2.798 117 F HA 0.489 5.017 4.527 0.001 0.000 0.328 117 F C 1.228 177.082 175.800 0.089 0.000 1.098 117 F CA 0.095 58.135 58.000 0.066 0.000 1.172 117 F CB 0.055 39.115 39.000 0.099 0.000 1.072 117 F HN -0.017 nan 8.300 nan 0.000 0.555 118 G N 0.866 109.761 108.800 0.159 0.000 2.693 118 G HA2 -0.288 3.673 3.960 0.001 0.000 0.226 118 G HA3 -0.288 3.673 3.960 0.001 0.000 0.226 118 G C 0.553 175.614 174.900 0.268 0.000 1.354 118 G CA 0.140 45.329 45.100 0.147 0.000 0.873 118 G HN 0.271 nan 8.290 nan 0.000 0.562 119 E N -0.724 119.602 120.200 0.210 0.000 2.112 119 E HA -0.043 4.307 4.350 0.001 0.000 0.190 119 E C 1.976 178.699 176.600 0.206 0.000 0.979 119 E CA 0.701 57.236 56.400 0.225 0.000 0.814 119 E CB -0.003 29.767 29.700 0.117 0.000 0.762 119 E HN 0.331 nan 8.360 nan 0.000 0.460 120 N N 0.918 119.702 118.700 0.140 0.000 2.383 120 N HA -0.068 4.673 4.740 0.001 0.000 0.192 120 N C 1.209 176.695 175.510 -0.040 0.000 1.141 120 N CA 0.241 53.300 53.050 0.015 0.000 0.851 120 N CB -0.146 38.355 38.487 0.023 0.000 0.976 120 N HN 0.398 nan 8.380 nan 0.000 0.465 121 W N 0.497 121.798 121.300 0.001 0.000 2.290 121 W HA -0.232 4.428 4.660 0.001 0.000 0.311 121 W C 1.253 177.708 176.519 -0.106 0.000 1.238 121 W CA 0.897 58.218 57.345 -0.041 0.000 1.255 121 W CB -1.037 28.399 29.460 -0.040 0.000 1.145 121 W HN 0.199 nan 8.180 nan 0.000 0.506 122 E N 0.771 120.319 120.200 -1.087 0.000 2.219 122 E HA -0.229 4.122 4.350 0.001 0.000 0.198 122 E C 2.105 178.484 176.600 -0.368 0.000 0.998 122 E CA 1.934 57.732 56.400 -1.004 0.000 0.818 122 E CB -0.231 28.769 29.700 -1.167 0.000 0.741 122 E HN 0.380 nan 8.360 nan 0.000 0.477 123 E N -0.570 119.475 120.200 -0.259 0.000 2.285 123 E HA -0.161 4.190 4.350 0.001 0.000 0.194 123 E C 1.895 178.460 176.600 -0.058 0.000 0.997 123 E CA 1.043 57.368 56.400 -0.125 0.000 0.845 123 E CB 0.153 29.796 29.700 -0.095 0.000 0.782 123 E HN 0.508 nan 8.360 nan 0.000 0.491 124 Q N 0.085 119.864 119.800 -0.036 0.000 2.353 124 Q HA 0.063 4.403 4.340 0.001 0.000 0.240 124 Q C 0.777 176.784 176.000 0.012 0.000 0.868 124 Q CA 0.088 55.897 55.803 0.010 0.000 0.944 124 Q CB 0.401 29.172 28.738 0.055 0.000 1.104 124 Q HN 0.062 nan 8.270 nan 0.000 0.531 125 V N 1.315 121.236 119.914 0.011 0.000 2.364 125 V HA 0.373 4.494 4.120 0.001 0.000 0.272 125 V C -0.411 175.762 176.094 0.132 0.000 1.036 125 V CA -0.861 61.458 62.300 0.032 0.000 0.880 125 V CB 0.977 32.767 31.823 -0.056 0.000 0.991 125 V HN 0.305 nan 8.190 nan 0.000 0.460 126 Q N 4.647 124.461 119.800 0.024 0.000 2.193 126 Q HA 0.804 5.144 4.340 0.001 0.000 0.246 126 Q C 0.076 175.887 176.000 -0.316 0.000 0.959 126 Q CA -0.665 55.058 55.803 -0.132 0.000 0.904 126 Q CB 1.799 30.457 28.738 -0.134 0.000 1.238 126 Q HN 1.039 nan 8.270 nan 0.000 0.469 127 A N 2.040 124.357 122.820 -0.838 0.000 2.488 127 A HA 0.363 4.684 4.320 0.001 0.000 0.249 127 A C -2.102 175.313 177.584 -0.282 0.000 1.083 127 A CA -0.991 50.567 52.037 -0.799 0.000 0.768 127 A CB -0.644 17.789 19.000 -0.945 0.000 1.017 127 A HN 0.531 nan 8.150 nan 0.000 0.496 128 P HA 0.112 nan 4.420 nan 0.000 0.269 128 P C 0.588 177.840 177.300 -0.080 0.000 1.215 128 P CA -0.463 62.593 63.100 -0.074 0.000 0.780 128 P CB 0.537 32.213 31.700 -0.039 0.000 0.898 129 K N 1.767 122.134 120.400 -0.056 0.000 2.020 129 K HA -0.186 4.134 4.320 0.001 0.000 0.212 129 K C 1.853 178.441 176.600 -0.021 0.000 1.050 129 K CA 2.303 58.565 56.287 -0.041 0.000 0.929 129 K CB -1.516 30.969 32.500 -0.024 0.000 0.714 129 K HN 0.537 nan 8.250 nan 0.000 0.443 130 A N 1.109 123.921 122.820 -0.013 0.000 1.968 130 A HA 0.056 4.376 4.320 0.001 0.000 0.217 130 A C 2.396 179.997 177.584 0.029 0.000 1.169 130 A CA 1.696 53.745 52.037 0.020 0.000 0.638 130 A CB -0.468 18.527 19.000 -0.007 0.000 0.812 130 A HN 0.311 nan 8.150 nan 0.000 0.446 131 A N -0.786 122.022 122.820 -0.020 0.000 1.930 131 A HA -0.161 4.160 4.320 0.001 0.000 0.217 131 A C 2.142 179.716 177.584 -0.015 0.000 1.175 131 A CA 2.015 54.049 52.037 -0.006 0.000 0.627 131 A CB -0.440 18.555 19.000 -0.009 0.000 0.815 131 A HN 0.492 nan 8.150 nan 0.000 0.443 132 Q N 0.337 120.101 119.800 -0.061 0.000 2.084 132 Q HA -0.127 4.213 4.340 0.001 0.000 0.202 132 Q C 1.844 177.808 176.000 -0.061 0.000 0.978 132 Q CA 2.179 57.926 55.803 -0.092 0.000 0.844 132 Q CB -0.368 28.298 28.738 -0.120 0.000 0.898 132 Q HN 0.671 nan 8.270 nan 0.000 0.426 133 K N -1.108 119.292 120.400 -0.000 0.000 2.103 133 K HA -0.190 4.130 4.320 0.001 0.000 0.207 133 K C 2.031 178.575 176.600 -0.093 0.000 1.048 133 K CA 1.455 57.775 56.287 0.056 0.000 0.930 133 K CB -0.371 32.255 32.500 0.211 0.000 0.716 133 K HN 0.245 nan 8.250 nan 0.000 0.444 134 Y N 1.284 121.377 120.300 -0.347 0.000 2.220 134 Y HA -0.180 4.371 4.550 0.001 0.000 0.291 134 Y C 1.937 177.511 175.900 -0.543 0.000 1.129 134 Y CA 0.686 58.333 58.100 -0.754 0.000 1.161 134 Y CB -0.371 37.789 38.460 -0.500 0.000 0.997 134 Y HN -0.253 nan 8.280 nan 0.000 0.522 135 V N 0.793 120.461 119.914 -0.411 0.000 2.282 135 V HA -0.376 3.744 4.120 0.001 0.000 0.249 135 V C 2.202 178.057 176.094 -0.399 0.000 1.057 135 V CA 2.457 64.489 62.300 -0.447 0.000 1.032 135 V CB -0.676 31.024 31.823 -0.205 0.000 0.645 135 V HN 0.433 nan 8.190 nan 0.000 0.447 136 E N -0.445 119.627 120.200 -0.214 0.000 2.085 136 E HA -0.297 4.054 4.350 0.001 0.000 0.194 136 E C 2.384 178.906 176.600 -0.130 0.000 0.994 136 E CA 1.541 57.886 56.400 -0.091 0.000 0.801 136 E CB -0.211 29.466 29.700 -0.039 0.000 0.743 136 E HN 0.364 nan 8.360 nan 0.000 0.453 137 R N 1.143 121.471 120.500 -0.288 0.000 2.075 137 R HA -0.069 4.272 4.340 0.001 0.000 0.232 137 R C 2.017 178.113 176.300 -0.339 0.000 1.126 137 R CA 1.185 57.139 56.100 -0.243 0.000 0.963 137 R CB -0.493 29.600 30.300 -0.346 0.000 0.858 137 R HN 0.158 nan 8.270 nan 0.000 0.435 138 I N 0.149 120.305 120.570 -0.690 0.000 2.208 138 I HA -0.329 3.842 4.170 0.001 0.000 0.245 138 I C 2.027 177.861 176.117 -0.472 0.000 1.097 138 I CA 1.411 62.242 61.300 -0.781 0.000 1.363 138 I CB -0.400 37.000 38.000 -0.999 0.000 1.051 138 I HN 0.322 nan 8.210 nan 0.000 0.413 139 H N -0.773 118.133 119.070 -0.275 0.000 2.363 139 H HA -0.190 4.366 4.556 0.001 0.000 0.301 139 H C 2.011 177.257 175.328 -0.137 0.000 1.074 139 H CA 1.660 57.598 56.048 -0.185 0.000 1.354 139 H CB -0.655 29.025 29.762 -0.137 0.000 1.397 139 H HN 0.380 nan 8.280 nan 0.000 0.516 140 Y N 1.505 121.782 120.300 -0.040 0.000 2.081 140 Y HA -0.249 4.301 4.550 0.000 0.000 0.280 140 Y C 2.375 178.237 175.900 -0.063 0.000 1.163 140 Y CA 1.434 59.507 58.100 -0.045 0.000 1.135 140 Y CB -0.520 37.917 38.460 -0.038 0.000 0.970 140 Y HN -0.010 nan 8.280 nan 0.000 0.498 141 I N 0.422 120.900 120.570 -0.154 0.000 2.179 141 I HA -0.247 3.924 4.170 0.001 0.000 0.242 141 I C 2.667 178.619 176.117 -0.274 0.000 1.088 141 I CA 1.814 62.995 61.300 -0.198 0.000 1.357 141 I CB -2.007 35.970 38.000 -0.039 0.000 1.051 141 I HN 0.465 nan 8.210 nan 0.000 0.409 142 G N -0.338 108.313 108.800 -0.248 0.000 2.471 142 G HA2 -0.209 3.752 3.960 0.001 0.000 0.219 142 G HA3 -0.209 3.752 3.960 0.001 0.000 0.219 142 G C 1.568 176.337 174.900 -0.218 0.000 1.125 142 G CA 0.235 45.193 45.100 -0.238 0.000 0.775 142 G HN 0.455 nan 8.290 nan 0.000 0.548 143 Q N -0.688 118.974 119.800 -0.231 0.000 2.376 143 Q HA 0.165 4.506 4.340 0.001 0.000 0.206 143 Q C 1.636 177.485 176.000 -0.253 0.000 0.921 143 Q CA 0.436 56.118 55.803 -0.203 0.000 0.911 143 Q CB 0.360 29.003 28.738 -0.159 0.000 1.032 143 Q HN 0.397 nan 8.270 nan 0.000 0.510 144 N N -0.453 118.006 118.700 -0.402 0.000 2.324 144 N HA 0.048 4.789 4.740 0.001 0.000 0.235 144 N C -0.306 175.018 175.510 -0.310 0.000 1.162 144 N CA 0.353 53.160 53.050 -0.405 0.000 0.834 144 N CB 0.938 39.016 38.487 -0.681 0.000 1.354 144 N HN 0.076 nan 8.380 nan 0.000 0.471 145 E N 1.730 121.726 120.200 -0.339 0.000 3.898 145 E HA 0.187 4.537 4.350 0.001 0.000 0.219 145 E C -2.022 174.488 176.600 -0.148 0.000 1.207 145 E CA -1.342 54.964 56.400 -0.157 0.000 1.240 145 E CB 1.467 31.145 29.700 -0.036 0.000 1.239 145 E HN 0.151 nan 8.360 nan 0.000 0.422 146 P HA -0.246 nan 4.420 nan 0.000 0.219 146 P C 1.271 178.451 177.300 -0.201 0.000 1.146 146 P CA 1.231 64.143 63.100 -0.313 0.000 0.808 146 P CB 0.266 31.604 31.700 -0.604 0.000 0.779 147 E N 0.683 120.810 120.200 -0.121 0.000 2.338 147 E HA -0.116 4.234 4.350 0.001 0.000 0.197 147 E C 1.669 178.308 176.600 0.065 0.000 1.007 147 E CA 0.786 57.196 56.400 0.017 0.000 0.849 147 E CB -0.910 28.826 29.700 0.060 0.000 0.774 147 E HN 0.342 nan 8.360 nan 0.000 0.506 148 L N 0.222 121.479 121.223 0.055 0.000 2.585 148 L HA 0.089 4.430 4.340 0.001 0.000 0.226 148 L C 2.199 179.165 176.870 0.161 0.000 1.113 148 L CA -0.237 54.668 54.840 0.108 0.000 0.876 148 L CB -0.123 42.010 42.059 0.123 0.000 1.072 148 L HN 0.065 nan 8.230 nan 0.000 0.468 149 L N 0.017 121.306 121.223 0.111 0.000 2.127 149 L HA -0.178 4.162 4.340 0.001 0.000 0.211 149 L C 2.419 179.454 176.870 0.276 0.000 1.089 149 L CA 1.470 56.380 54.840 0.115 0.000 0.757 149 L CB -0.407 41.538 42.059 -0.189 0.000 0.899 149 L HN 0.078 nan 8.230 nan 0.000 0.434 150 V N -0.359 119.761 119.914 0.342 0.000 2.469 150 V HA -0.312 3.808 4.120 0.001 0.000 0.251 150 V C 2.576 178.882 176.094 0.353 0.000 1.064 150 V CA 1.812 64.364 62.300 0.420 0.000 1.066 150 V CB -0.600 31.407 31.823 0.307 0.000 0.667 150 V HN 0.576 nan 8.190 nan 0.000 0.461 151 A N -1.003 121.948 122.820 0.219 0.000 1.940 151 A HA -0.254 4.067 4.320 0.001 0.000 0.219 151 A C 2.064 179.680 177.584 0.054 0.000 1.176 151 A CA 2.026 54.131 52.037 0.113 0.000 0.631 151 A CB -0.818 18.168 19.000 -0.023 0.000 0.814 151 A HN 0.798 nan 8.150 nan 0.000 0.446 152 H N -0.852 118.340 119.070 0.202 0.000 2.317 152 H HA 0.081 4.637 4.556 0.000 0.000 0.304 152 H C 2.664 178.103 175.328 0.185 0.000 1.067 152 H CA 1.252 57.391 56.048 0.151 0.000 1.352 152 H CB -0.572 29.218 29.762 0.047 0.000 1.398 152 H HN 0.525 nan 8.280 nan 0.000 0.510 153 A N 1.098 124.183 122.820 0.442 0.000 1.883 153 A HA -0.252 4.068 4.320 0.001 0.000 0.217 153 A C 2.313 180.242 177.584 0.575 0.000 1.186 153 A CA 1.820 54.223 52.037 0.610 0.000 0.624 153 A CB -1.074 18.410 19.000 0.806 0.000 0.822 153 A HN 0.485 nan 8.150 nan 0.000 0.444 154 Y N 1.631 122.176 120.300 0.408 0.000 2.220 154 Y HA -0.171 4.379 4.550 0.001 0.000 0.291 154 Y C 2.892 178.920 175.900 0.212 0.000 1.129 154 Y CA 2.381 60.686 58.100 0.342 0.000 1.161 154 Y CB -0.636 38.052 38.460 0.379 0.000 0.997 154 Y HN 0.454 nan 8.280 nan 0.000 0.522 155 T N -1.088 113.579 114.554 0.188 0.000 2.746 155 T HA -0.161 4.189 4.350 0.001 0.000 0.267 155 T C 2.023 176.680 174.700 -0.071 0.000 1.039 155 T CA 1.286 63.411 62.100 0.042 0.000 1.142 155 T CB -0.325 68.527 68.868 -0.027 0.000 0.866 155 T HN 0.202 nan 8.240 nan 0.000 0.444 156 R N 0.359 120.817 120.500 -0.070 0.000 2.056 156 R HA 0.058 4.399 4.340 0.001 0.000 0.227 156 R C 2.422 178.656 176.300 -0.110 0.000 1.149 156 R CA 1.482 57.495 56.100 -0.145 0.000 0.937 156 R CB -0.990 29.112 30.300 -0.331 0.000 0.835 156 R HN 0.503 nan 8.270 nan 0.000 0.430 157 Y N 0.373 120.710 120.300 0.062 0.000 2.314 157 Y HA -0.074 4.477 4.550 0.000 0.000 0.293 157 Y C 2.454 178.247 175.900 -0.179 0.000 1.129 157 Y CA 0.891 58.997 58.100 0.010 0.000 1.201 157 Y CB -0.216 38.249 38.460 0.008 0.000 0.999 157 Y HN -0.057 nan 8.280 nan 0.000 0.541 158 M N -0.785 118.725 119.600 -0.150 0.000 2.175 158 M HA -0.044 4.436 4.480 0.001 0.000 0.264 158 M C 2.423 178.643 176.300 -0.134 0.000 1.063 158 M CA 1.361 56.511 55.300 -0.251 0.000 1.119 158 M CB -1.738 30.556 32.600 -0.510 0.000 1.377 158 M HN 0.344 nan 8.290 nan 0.000 0.415 159 G N 0.603 109.363 108.800 -0.066 0.000 2.433 159 G HA2 -0.215 3.745 3.960 0.001 0.000 0.216 159 G HA3 -0.215 3.745 3.960 0.001 0.000 0.216 159 G C 1.152 176.072 174.900 0.033 0.000 1.186 159 G CA 0.900 46.012 45.100 0.021 0.000 0.779 159 G HN 0.348 nan 8.290 nan 0.000 0.543 160 D N 0.181 120.610 120.400 0.048 0.000 2.123 160 D HA -0.102 4.538 4.640 0.001 0.000 0.196 160 D C 2.364 178.652 176.300 -0.020 0.000 0.992 160 D CA 0.562 54.620 54.000 0.096 0.000 0.833 160 D CB -0.344 40.562 40.800 0.175 0.000 0.954 160 D HN 0.176 nan 8.370 nan 0.000 0.455 161 L N 0.747 121.795 121.223 -0.291 0.000 2.093 161 L HA -0.078 4.262 4.340 0.001 0.000 0.208 161 L C 2.228 178.962 176.870 -0.225 0.000 1.085 161 L CA 1.416 55.922 54.840 -0.556 0.000 0.755 161 L CB -0.644 41.057 42.059 -0.596 0.000 0.904 161 L HN -0.122 nan 8.230 nan 0.000 0.435 162 S N -0.765 114.870 115.700 -0.108 0.000 2.355 162 S HA -0.048 4.422 4.470 0.001 0.000 0.222 162 S C 1.670 176.278 174.600 0.012 0.000 1.031 162 S CA 1.121 59.301 58.200 -0.035 0.000 0.993 162 S CB -0.621 62.578 63.200 -0.001 0.000 0.859 162 S HN 0.584 nan 8.310 nan 0.000 0.453 163 G N 0.274 109.103 108.800 0.049 0.000 3.126 163 G HA2 0.365 4.326 3.960 0.001 0.000 0.224 163 G HA3 0.365 4.326 3.960 0.001 0.000 0.224 163 G C 1.148 176.129 174.900 0.135 0.000 1.142 163 G CA 0.401 45.554 45.100 0.088 0.000 0.759 163 G HN 0.500 nan 8.290 nan 0.000 0.550 164 G N 0.838 109.735 108.800 0.161 0.000 2.459 164 G HA2 -0.259 3.701 3.960 0.001 0.000 0.217 164 G HA3 -0.259 3.701 3.960 0.001 0.000 0.217 164 G C 1.592 176.597 174.900 0.176 0.000 1.183 164 G CA 0.822 46.073 45.100 0.251 0.000 0.776 164 G HN 0.441 nan 8.290 nan 0.000 0.552 165 Q N -0.354 119.515 119.800 0.114 0.000 2.234 165 Q HA -0.061 4.279 4.340 0.001 0.000 0.206 165 Q C 2.806 178.840 176.000 0.058 0.000 0.980 165 Q CA 1.110 56.959 55.803 0.078 0.000 0.869 165 Q CB -0.076 28.693 28.738 0.051 0.000 0.912 165 Q HN 0.462 nan 8.270 nan 0.000 0.436 166 V N 0.357 120.308 119.914 0.061 0.000 2.374 166 V HA -0.169 3.952 4.120 0.001 0.000 0.241 166 V C 2.141 178.265 176.094 0.050 0.000 1.034 166 V CA 0.952 63.282 62.300 0.049 0.000 1.037 166 V CB -0.307 31.548 31.823 0.053 0.000 0.682 166 V HN 0.287 nan 8.190 nan 0.000 0.463 167 L N 0.022 121.283 121.223 0.063 0.000 2.131 167 L HA -0.180 4.160 4.340 0.001 0.000 0.210 167 L C 2.535 179.337 176.870 -0.115 0.000 1.092 167 L CA 1.632 56.506 54.840 0.057 0.000 0.759 167 L CB -0.702 41.336 42.059 -0.034 0.000 0.903 167 L HN 0.326 nan 8.230 nan 0.000 0.435 168 K N 1.634 121.965 120.400 -0.115 0.000 2.001 168 K HA -0.248 4.072 4.320 0.001 0.000 0.214 168 K C 2.175 178.748 176.600 -0.045 0.000 1.050 168 K CA 2.318 58.573 56.287 -0.054 0.000 0.934 168 K CB -0.003 32.555 32.500 0.097 0.000 0.718 168 K HN 0.355 nan 8.250 nan 0.000 0.443 169 K N -0.372 120.010 120.400 -0.030 0.000 2.296 169 K HA 0.003 4.323 4.320 0.001 0.000 0.200 169 K C 1.734 178.282 176.600 -0.087 0.000 1.048 169 K CA 0.836 57.095 56.287 -0.046 0.000 0.966 169 K CB 0.115 32.599 32.500 -0.025 0.000 0.754 169 K HN -0.074 nan 8.250 nan 0.000 0.466 170 V N 1.653 121.511 119.914 -0.094 0.000 2.358 170 V HA -0.185 3.936 4.120 0.001 0.000 0.246 170 V C 2.607 178.513 176.094 -0.314 0.000 1.047 170 V CA 1.967 64.170 62.300 -0.162 0.000 1.035 170 V CB -0.451 31.312 31.823 -0.100 0.000 0.658 170 V HN 0.560 nan 8.190 nan 0.000 0.452 171 A N -1.117 121.497 122.820 -0.343 0.000 1.930 171 A HA -0.240 4.080 4.320 0.001 0.000 0.217 171 A C 2.161 179.527 177.584 -0.364 0.000 1.175 171 A CA 1.643 53.382 52.037 -0.496 0.000 0.627 171 A CB -0.418 18.352 19.000 -0.384 0.000 0.815 171 A HN 0.595 nan 8.150 nan 0.000 0.443 172 Q N -0.953 118.724 119.800 -0.205 0.000 2.050 172 Q HA -0.193 4.147 4.340 0.001 0.000 0.202 172 Q C 2.420 178.336 176.000 -0.140 0.000 0.980 172 Q CA 1.670 57.390 55.803 -0.138 0.000 0.840 172 Q CB -0.195 28.495 28.738 -0.079 0.000 0.898 172 Q HN 0.683 nan 8.270 nan 0.000 0.424 173 R N 0.175 120.589 120.500 -0.144 0.000 2.073 173 R HA -0.147 4.193 4.340 0.001 0.000 0.234 173 R C 2.149 178.358 176.300 -0.151 0.000 1.134 173 R CA 1.304 57.328 56.100 -0.128 0.000 0.952 173 R CB -0.229 30.002 30.300 -0.116 0.000 0.850 173 R HN 0.233 nan 8.270 nan 0.000 0.433 174 A N 0.880 123.570 122.820 -0.217 0.000 1.873 174 A HA -0.076 4.244 4.320 0.001 0.000 0.215 174 A C 2.048 179.512 177.584 -0.201 0.000 1.186 174 A CA 1.080 52.977 52.037 -0.233 0.000 0.616 174 A CB -0.377 18.417 19.000 -0.342 0.000 0.823 174 A HN 0.354 nan 8.150 nan 0.000 0.442 175 L N -1.410 119.673 121.223 -0.234 0.000 2.591 175 L HA 0.065 4.405 4.340 0.001 0.000 0.228 175 L C 0.064 176.886 176.870 -0.080 0.000 1.133 175 L CA 0.036 54.777 54.840 -0.165 0.000 0.880 175 L CB -0.037 41.888 42.059 -0.223 0.000 1.033 175 L HN 0.270 nan 8.230 nan 0.000 0.450 176 K N 0.938 121.286 120.400 -0.087 0.000 3.125 176 K HA -0.156 4.165 4.320 0.001 0.000 0.268 176 K C -0.208 176.378 176.600 -0.024 0.000 1.078 176 K CA 0.572 56.829 56.287 -0.051 0.000 0.775 176 K CB -2.025 30.453 32.500 -0.036 0.000 1.253 176 K HN 0.331 nan 8.250 nan 0.000 0.486 177 L N 0.685 121.886 121.223 -0.037 0.000 2.453 177 L HA 0.271 4.611 4.340 0.001 0.000 0.261 177 L C -1.492 175.348 176.870 -0.049 0.000 1.179 177 L CA -1.982 52.843 54.840 -0.025 0.000 0.813 177 L CB -0.041 41.990 42.059 -0.046 0.000 1.110 177 L HN -0.075 nan 8.230 nan 0.000 0.466 178 P HA 0.067 nan 4.420 nan 0.000 0.275 178 P C 0.220 177.480 177.300 -0.067 0.000 1.227 178 P CA -0.399 62.665 63.100 -0.059 0.000 0.781 178 P CB 0.828 32.489 31.700 -0.066 0.000 0.906 179 S N 0.001 115.674 115.700 -0.046 0.000 2.547 179 S HA -0.116 4.354 4.470 0.001 0.000 0.235 179 S C 1.298 175.875 174.600 -0.039 0.000 0.980 179 S CA 1.225 59.402 58.200 -0.039 0.000 0.941 179 S CB -1.372 61.810 63.200 -0.029 0.000 0.763 179 S HN 0.577 nan 8.310 nan 0.000 0.532 180 T N -2.173 112.352 114.554 -0.048 0.000 3.055 180 T HA 0.461 4.811 4.350 0.001 0.000 0.265 180 T C 1.621 176.285 174.700 -0.060 0.000 1.111 180 T CA 0.666 62.738 62.100 -0.047 0.000 1.118 180 T CB -0.206 68.636 68.868 -0.043 0.000 0.909 180 T HN 0.965 nan 8.240 nan 0.000 0.501 181 G N 0.673 109.421 108.800 -0.086 0.000 2.227 181 G HA2 -0.130 3.831 3.960 0.001 0.000 0.168 181 G HA3 -0.130 3.831 3.960 0.001 0.000 0.168 181 G C -0.362 174.446 174.900 -0.154 0.000 1.006 181 G CA -0.592 44.458 45.100 -0.084 0.000 0.684 181 G HN 0.497 nan 8.290 nan 0.000 0.489 182 E N 0.040 120.069 120.200 -0.285 0.000 2.384 182 E HA 0.460 4.811 4.350 0.001 0.000 0.266 182 E C 1.361 177.498 176.600 -0.771 0.000 1.012 182 E CA 1.455 57.515 56.400 -0.567 0.000 0.901 182 E CB 0.736 29.969 29.700 -0.778 0.000 0.967 182 E HN 1.374 nan 8.360 nan 0.000 0.435 183 G N 2.317 110.724 108.800 -0.656 0.000 2.199 183 G HA2 -0.313 3.647 3.960 0.001 0.000 0.254 183 G HA3 -0.313 3.647 3.960 0.001 0.000 0.254 183 G C 0.746 175.829 174.900 0.306 0.000 0.982 183 G CA 0.588 45.516 45.100 -0.287 0.000 0.632 183 G HN 0.716 nan 8.290 nan 0.000 0.529 184 T N -2.581 112.090 114.554 0.195 0.000 3.337 184 T HA 0.402 4.753 4.350 0.001 0.000 0.299 184 T C 1.510 176.378 174.700 0.280 0.000 0.998 184 T CA 0.608 62.970 62.100 0.436 0.000 0.948 184 T CB 0.527 69.633 68.868 0.396 0.000 1.170 184 T HN 0.192 nan 8.240 nan 0.000 0.508 185 Q N 0.586 120.449 119.800 0.105 0.000 2.135 185 Q HA -0.084 4.257 4.340 0.001 0.000 0.204 185 Q C 1.609 177.555 176.000 -0.089 0.000 0.981 185 Q CA 1.256 57.056 55.803 -0.004 0.000 0.856 185 Q CB -0.506 28.212 28.738 -0.035 0.000 0.902 185 Q HN 0.674 nan 8.270 nan 0.000 0.425 186 F N 0.730 120.521 119.950 -0.266 0.000 2.154 186 F HA -0.267 4.261 4.527 0.001 0.000 0.301 186 F C 1.356 176.805 175.800 -0.585 0.000 1.087 186 F CA 1.350 59.034 58.000 -0.526 0.000 1.274 186 F CB -0.220 38.359 39.000 -0.702 0.000 1.009 186 F HN 0.004 nan 8.300 nan 0.000 0.485 187 Y N -0.346 119.874 120.300 -0.133 0.000 2.511 187 Y HA 0.204 4.755 4.550 0.001 0.000 0.279 187 Y C 0.227 176.079 175.900 -0.081 0.000 1.157 187 Y CA -0.275 57.762 58.100 -0.106 0.000 1.300 187 Y CB -0.182 38.369 38.460 0.151 0.000 1.052 187 Y HN 0.001 nan 8.280 nan 0.000 0.529 188 L N -0.078 121.095 121.223 -0.083 0.000 2.280 188 L HA 0.449 4.789 4.340 0.001 0.000 0.287 188 L C -1.380 175.348 176.870 -0.237 0.000 1.023 188 L CA -0.551 54.263 54.840 -0.045 0.000 0.819 188 L CB 0.214 42.263 42.059 -0.017 0.000 1.212 188 L HN -0.055 nan 8.230 nan 0.000 0.420 189 F N 4.631 124.517 119.950 -0.106 0.000 2.329 189 F HA 0.253 4.781 4.527 0.001 0.000 0.362 189 F C 1.345 177.078 175.800 -0.112 0.000 1.113 189 F CA -0.305 57.613 58.000 -0.136 0.000 1.212 189 F CB 0.678 39.571 39.000 -0.178 0.000 1.509 189 F HN 0.675 nan 8.300 nan 0.000 0.546 190 E N -0.437 119.764 120.200 0.001 0.000 2.358 190 E HA -0.100 4.251 4.350 0.001 0.000 0.195 190 E C 0.369 176.963 176.600 -0.010 0.000 1.010 190 E CA 0.635 57.032 56.400 -0.005 0.000 0.856 190 E CB -0.015 29.670 29.700 -0.025 0.000 0.795 190 E HN 0.373 nan 8.360 nan 0.000 0.504 191 N N 1.086 119.775 118.700 -0.018 0.000 2.279 191 N HA 0.122 4.863 4.740 0.001 0.000 0.226 191 N C -1.064 174.395 175.510 -0.086 0.000 1.126 191 N CA 0.083 53.109 53.050 -0.040 0.000 0.846 191 N CB 1.574 40.035 38.487 -0.044 0.000 1.050 191 N HN -0.027 nan 8.380 nan 0.000 0.502 192 V N 0.643 120.507 119.914 -0.083 0.000 2.409 192 V HA 0.163 4.283 4.120 0.001 0.000 0.290 192 V C 0.393 176.446 176.094 -0.068 0.000 1.017 192 V CA -0.596 61.610 62.300 -0.157 0.000 0.841 192 V CB 2.123 33.761 31.823 -0.308 0.000 1.003 192 V HN -0.089 nan 8.190 nan 0.000 0.426 193 D N 2.512 122.889 120.400 -0.038 0.000 2.120 193 D HA -0.017 4.623 4.640 0.001 0.000 0.202 193 D C 0.861 177.156 176.300 -0.008 0.000 0.972 193 D CA 1.331 55.325 54.000 -0.011 0.000 0.837 193 D CB 0.250 41.054 40.800 0.005 0.000 0.989 193 D HN 0.480 nan 8.370 nan 0.000 0.469 194 N N -0.569 118.130 118.700 -0.001 0.000 2.540 194 N HA 0.290 5.030 4.740 0.001 0.000 0.275 194 N C 0.141 175.657 175.510 0.010 0.000 1.053 194 N CA -0.184 52.870 53.050 0.007 0.000 0.876 194 N CB 1.605 40.105 38.487 0.022 0.000 1.284 194 N HN -0.045 nan 8.380 nan 0.000 0.518 195 A N 3.063 125.868 122.820 -0.026 0.000 1.883 195 A HA -0.230 4.091 4.320 0.001 0.000 0.217 195 A C 1.869 179.457 177.584 0.007 0.000 1.186 195 A CA 1.887 53.893 52.037 -0.051 0.000 0.624 195 A CB -0.532 18.408 19.000 -0.099 0.000 0.822 195 A HN 0.730 nan 8.150 nan 0.000 0.444 196 Q N -0.017 119.787 119.800 0.006 0.000 2.045 196 Q HA -0.263 4.078 4.340 0.001 0.000 0.206 196 Q C 2.090 178.107 176.000 0.028 0.000 0.991 196 Q CA 2.647 58.458 55.803 0.014 0.000 0.851 196 Q CB -0.554 28.190 28.738 0.011 0.000 0.911 196 Q HN 0.750 nan 8.270 nan 0.000 0.418 197 Q N -1.326 118.497 119.800 0.037 0.000 2.167 197 Q HA -0.116 4.224 4.340 0.001 0.000 0.202 197 Q C 1.883 177.907 176.000 0.040 0.000 0.970 197 Q CA 1.244 57.069 55.803 0.036 0.000 0.855 197 Q CB -0.192 28.570 28.738 0.039 0.000 0.911 197 Q HN 0.452 nan 8.270 nan 0.000 0.438 198 F N 1.596 121.498 119.950 -0.080 0.000 2.206 198 F HA -0.117 4.411 4.527 0.001 0.000 0.298 198 F C 1.920 177.665 175.800 -0.091 0.000 1.090 198 F CA 1.205 59.132 58.000 -0.123 0.000 1.323 198 F CB 0.174 39.059 39.000 -0.193 0.000 1.028 198 F HN -0.152 nan 8.300 nan 0.000 0.492 199 K N -0.108 120.311 120.400 0.032 0.000 2.057 199 K HA -0.229 4.092 4.320 0.001 0.000 0.207 199 K C 2.092 178.695 176.600 0.005 0.000 1.049 199 K CA 1.802 58.093 56.287 0.008 0.000 0.931 199 K CB -0.344 32.170 32.500 0.024 0.000 0.714 199 K HN 0.430 nan 8.250 nan 0.000 0.440 200 Q N 0.634 120.425 119.800 -0.015 0.000 2.030 200 Q HA -0.210 4.130 4.340 0.001 0.000 0.204 200 Q C 2.246 178.210 176.000 -0.060 0.000 0.986 200 Q CA 1.461 57.254 55.803 -0.016 0.000 0.843 200 Q CB -0.253 28.478 28.738 -0.013 0.000 0.904 200 Q HN 0.190 nan 8.270 nan 0.000 0.420 201 L N -0.227 120.907 121.223 -0.148 0.000 1.989 201 L HA -0.248 4.093 4.340 0.001 0.000 0.211 201 L C 2.201 178.939 176.870 -0.220 0.000 1.071 201 L CA 1.924 56.636 54.840 -0.213 0.000 0.749 201 L CB -0.836 41.018 42.059 -0.343 0.000 0.890 201 L HN 0.224 nan 8.230 nan 0.000 0.431 202 Y N 0.063 120.070 120.300 -0.489 0.000 2.165 202 Y HA -0.298 4.253 4.550 0.001 0.000 0.286 202 Y C 2.767 178.629 175.900 -0.064 0.000 1.155 202 Y CA 1.992 59.901 58.100 -0.318 0.000 1.164 202 Y CB -0.091 38.142 38.460 -0.378 0.000 0.978 202 Y HN 0.159 nan 8.280 nan 0.000 0.513 203 R N -0.304 120.287 120.500 0.152 0.000 2.073 203 R HA -0.179 4.162 4.340 0.001 0.000 0.234 203 R C 2.538 178.827 176.300 -0.018 0.000 1.134 203 R CA 1.340 57.506 56.100 0.109 0.000 0.952 203 R CB -0.649 29.728 30.300 0.129 0.000 0.850 203 R HN 0.437 nan 8.270 nan 0.000 0.433 204 A N 1.059 123.858 122.820 -0.036 0.000 1.908 204 A HA -0.188 4.132 4.320 0.001 0.000 0.218 204 A C 2.032 179.569 177.584 -0.078 0.000 1.181 204 A CA 1.373 53.380 52.037 -0.051 0.000 0.627 204 A CB -0.397 18.577 19.000 -0.043 0.000 0.818 204 A HN 0.230 nan 8.150 nan 0.000 0.445 205 R N -1.301 119.131 120.500 -0.113 0.000 2.073 205 R HA -0.100 4.240 4.340 0.001 0.000 0.234 205 R C 2.341 178.541 176.300 -0.168 0.000 1.134 205 R CA 1.598 57.614 56.100 -0.140 0.000 0.952 205 R CB -0.492 29.706 30.300 -0.169 0.000 0.850 205 R HN 0.668 nan 8.270 nan 0.000 0.433 206 M N 1.147 120.616 119.600 -0.219 0.000 2.213 206 M HA -0.113 4.367 4.480 0.001 0.000 0.263 206 M C 0.908 177.135 176.300 -0.122 0.000 1.062 206 M CA 1.589 56.773 55.300 -0.194 0.000 1.105 206 M CB 0.022 32.492 32.600 -0.218 0.000 1.385 206 M HN 0.017 nan 8.290 nan 0.000 0.417 207 N N 0.516 119.156 118.700 -0.100 0.000 2.494 207 N HA 0.052 4.793 4.740 0.001 0.000 0.182 207 N C 1.234 176.711 175.510 -0.055 0.000 1.076 207 N CA 1.082 54.090 53.050 -0.070 0.000 0.908 207 N CB -0.091 38.364 38.487 -0.054 0.000 0.967 207 N HN 0.432 nan 8.380 nan 0.000 0.449 208 A N 0.175 122.958 122.820 -0.061 0.000 2.195 208 A HA 0.205 4.525 4.320 0.001 0.000 0.210 208 A C 0.840 178.399 177.584 -0.043 0.000 1.165 208 A CA -0.227 51.781 52.037 -0.049 0.000 0.806 208 A CB -0.082 18.887 19.000 -0.051 0.000 0.847 208 A HN 0.132 nan 8.150 nan 0.000 0.482 209 L N 1.181 122.375 121.223 -0.047 0.000 2.525 209 L HA -0.000 4.340 4.340 0.001 0.000 0.278 209 L C 0.267 177.130 176.870 -0.013 0.000 1.218 209 L CA -0.134 54.689 54.840 -0.028 0.000 0.878 209 L CB 0.303 42.350 42.059 -0.021 0.000 1.127 209 L HN 0.240 nan 8.230 nan 0.000 0.492 210 D N 5.389 125.788 120.400 -0.002 0.000 2.402 210 D HA 0.308 4.948 4.640 0.001 0.000 0.235 210 D C -0.910 175.397 176.300 0.013 0.000 1.226 210 D CA 0.007 54.008 54.000 0.002 0.000 0.918 210 D CB 0.196 40.996 40.800 -0.000 0.000 1.043 210 D HN 0.272 nan 8.370 nan 0.000 0.506 211 L N 3.102 124.331 121.223 0.010 0.000 2.410 211 L HA 0.318 4.658 4.340 0.001 0.000 0.270 211 L C 0.337 177.215 176.870 0.013 0.000 0.983 211 L CA -1.239 53.611 54.840 0.017 0.000 0.822 211 L CB 1.857 43.926 42.059 0.018 0.000 1.285 211 L HN 0.117 nan 8.230 nan 0.000 0.409 212 N N 1.376 120.087 118.700 0.017 0.000 2.307 212 N HA -0.012 4.728 4.740 0.001 0.000 0.230 212 N C 0.730 176.249 175.510 0.014 0.000 1.297 212 N CA -0.265 52.794 53.050 0.015 0.000 0.884 212 N CB 0.386 38.884 38.487 0.019 0.000 1.115 212 N HN 0.668 nan 8.380 nan 0.000 0.436 213 M N 0.910 120.517 119.600 0.012 0.000 2.213 213 M HA -0.092 4.389 4.480 0.001 0.000 0.263 213 M C 1.733 178.043 176.300 0.017 0.000 1.062 213 M CA 1.596 56.903 55.300 0.012 0.000 1.105 213 M CB -0.262 32.344 32.600 0.009 0.000 1.385 213 M HN 0.591 nan 8.290 nan 0.000 0.417 214 K N -1.049 119.363 120.400 0.019 0.000 2.026 214 K HA -0.161 4.160 4.320 0.001 0.000 0.208 214 K C 1.788 178.406 176.600 0.030 0.000 1.048 214 K CA 1.953 58.254 56.287 0.023 0.000 0.929 214 K CB -0.360 32.153 32.500 0.023 0.000 0.713 214 K HN 0.573 nan 8.250 nan 0.000 0.439 215 T N -1.408 113.165 114.554 0.031 0.000 2.951 215 T HA -0.036 4.314 4.350 0.001 0.000 0.268 215 T C 1.679 176.401 174.700 0.037 0.000 1.073 215 T CA 0.969 63.093 62.100 0.039 0.000 1.134 215 T CB -0.019 68.875 68.868 0.043 0.000 0.884 215 T HN 0.207 nan 8.240 nan 0.000 0.479 216 K N 1.010 121.427 120.400 0.028 0.000 2.057 216 K HA -0.056 4.264 4.320 0.001 0.000 0.207 216 K C 2.532 179.149 176.600 0.028 0.000 1.049 216 K CA 1.773 58.074 56.287 0.022 0.000 0.931 216 K CB -0.109 32.398 32.500 0.011 0.000 0.714 216 K HN 0.541 nan 8.250 nan 0.000 0.440 217 E N 0.165 120.382 120.200 0.029 0.000 2.106 217 E HA -0.153 4.198 4.350 0.001 0.000 0.192 217 E C 1.995 178.620 176.600 0.042 0.000 0.984 217 E CA 0.901 57.320 56.400 0.032 0.000 0.806 217 E CB 0.060 29.776 29.700 0.027 0.000 0.750 217 E HN 0.203 nan 8.360 nan 0.000 0.458 218 R N 0.240 120.768 120.500 0.046 0.000 2.115 218 R HA -0.039 4.301 4.340 0.001 0.000 0.230 218 R C 2.244 178.584 176.300 0.067 0.000 1.111 218 R CA 0.822 56.957 56.100 0.058 0.000 0.976 218 R CB -0.124 30.212 30.300 0.061 0.000 0.870 218 R HN 0.195 nan 8.270 nan 0.000 0.445 219 I N -0.063 120.544 120.570 0.062 0.000 2.286 219 I HA -0.218 3.952 4.170 0.001 0.000 0.245 219 I C 2.057 178.216 176.117 0.071 0.000 1.104 219 I CA 0.933 62.273 61.300 0.067 0.000 1.397 219 I CB -0.045 37.991 38.000 0.060 0.000 1.072 219 I HN -0.042 nan 8.210 nan 0.000 0.417 220 V N 0.635 120.587 119.914 0.064 0.000 2.358 220 V HA -0.282 3.839 4.120 0.001 0.000 0.246 220 V C 2.448 178.592 176.094 0.083 0.000 1.047 220 V CA 2.005 64.350 62.300 0.075 0.000 1.035 220 V CB -0.605 31.250 31.823 0.054 0.000 0.658 220 V HN 0.479 nan 8.190 nan 0.000 0.452 221 E N 0.243 120.485 120.200 0.070 0.000 2.051 221 E HA -0.310 4.040 4.350 0.001 0.000 0.192 221 E C 2.176 178.829 176.600 0.089 0.000 0.991 221 E CA 1.677 58.120 56.400 0.072 0.000 0.799 221 E CB -0.043 29.694 29.700 0.062 0.000 0.748 221 E HN 0.603 nan 8.360 nan 0.000 0.449 222 E N 0.150 120.402 120.200 0.086 0.000 2.204 222 E HA -0.104 4.246 4.350 0.001 0.000 0.194 222 E C 1.602 178.216 176.600 0.022 0.000 0.989 222 E CA 1.195 57.641 56.400 0.076 0.000 0.824 222 E CB -0.186 29.556 29.700 0.071 0.000 0.756 222 E HN 0.356 nan 8.360 nan 0.000 0.477 223 A N 0.623 123.486 122.820 0.071 0.000 1.898 223 A HA -0.145 4.175 4.320 0.001 0.000 0.216 223 A C 2.001 179.781 177.584 0.327 0.000 1.181 223 A CA 1.415 53.545 52.037 0.155 0.000 0.620 223 A CB -0.554 18.592 19.000 0.243 0.000 0.819 223 A HN 0.227 nan 8.150 nan 0.000 0.442 224 N N -0.185 118.667 118.700 0.252 0.000 2.223 224 N HA -0.140 4.600 4.740 0.001 0.000 0.185 224 N C 1.642 177.287 175.510 0.224 0.000 1.016 224 N CA 1.445 54.640 53.050 0.242 0.000 0.863 224 N CB -0.233 38.321 38.487 0.112 0.000 0.983 224 N HN 0.642 nan 8.380 nan 0.000 0.429 225 K N 0.725 121.232 120.400 0.177 0.000 2.103 225 K HA 0.075 4.396 4.320 0.001 0.000 0.204 225 K C 1.913 178.674 176.600 0.267 0.000 1.052 225 K CA 0.827 57.213 56.287 0.165 0.000 0.945 225 K CB 0.007 32.625 32.500 0.196 0.000 0.722 225 K HN 0.047 nan 8.250 nan 0.000 0.443 226 A N 0.383 123.360 122.820 0.262 0.000 1.940 226 A HA -0.152 4.168 4.320 0.001 0.000 0.219 226 A C 1.848 179.398 177.584 -0.057 0.000 1.176 226 A CA 1.301 53.450 52.037 0.186 0.000 0.631 226 A CB -0.730 18.267 19.000 -0.006 0.000 0.814 226 A HN 0.351 nan 8.150 nan 0.000 0.446 227 F N -0.018 119.946 119.950 0.023 0.000 2.259 227 F HA -0.051 4.476 4.527 0.000 0.000 0.298 227 F C 2.425 178.209 175.800 -0.027 0.000 1.088 227 F CA 1.462 59.459 58.000 -0.006 0.000 1.358 227 F CB -0.083 38.935 39.000 0.030 0.000 1.040 227 F HN 0.306 nan 8.300 nan 0.000 0.505 228 E N -0.781 119.498 120.200 0.131 0.000 2.047 228 E HA -0.225 4.126 4.350 0.001 0.000 0.191 228 E C 1.984 178.522 176.600 -0.104 0.000 0.987 228 E CA 1.438 57.829 56.400 -0.015 0.000 0.799 228 E CB -0.367 29.268 29.700 -0.108 0.000 0.752 228 E HN 0.475 nan 8.360 nan 0.000 0.449 229 Y N 1.400 121.650 120.300 -0.083 0.000 2.128 229 Y HA -0.254 4.296 4.550 0.000 0.000 0.284 229 Y C 2.453 178.153 175.900 -0.334 0.000 1.154 229 Y CA 1.260 59.242 58.100 -0.196 0.000 1.149 229 Y CB -0.262 38.034 38.460 -0.273 0.000 0.976 229 Y HN 0.130 nan 8.280 nan 0.000 0.505 230 N N 0.097 118.645 118.700 -0.254 0.000 2.061 230 N HA -0.227 4.513 4.740 0.001 0.000 0.193 230 N C 1.776 177.155 175.510 -0.218 0.000 1.030 230 N CA 1.708 54.542 53.050 -0.358 0.000 0.856 230 N CB -0.113 38.201 38.487 -0.289 0.000 1.023 230 N HN 0.268 nan 8.380 nan 0.000 0.424 231 M N 1.189 120.798 119.600 0.015 0.000 2.117 231 M HA -0.139 4.341 4.480 0.001 0.000 0.262 231 M C 2.078 178.405 176.300 0.046 0.000 1.065 231 M CA 1.364 56.738 55.300 0.124 0.000 1.114 231 M CB -1.094 31.573 32.600 0.112 0.000 1.361 231 M HN 0.253 nan 8.290 nan 0.000 0.408 232 Q N -0.102 119.682 119.800 -0.027 0.000 2.096 232 Q HA -0.143 4.198 4.340 0.001 0.000 0.204 232 Q C 2.091 178.050 176.000 -0.068 0.000 0.982 232 Q CA 1.347 57.131 55.803 -0.032 0.000 0.850 232 Q CB -0.267 28.454 28.738 -0.029 0.000 0.901 232 Q HN 0.513 nan 8.270 nan 0.000 0.422 233 I N -0.067 120.402 120.570 -0.167 0.000 2.226 233 I HA -0.262 3.908 4.170 0.001 0.000 0.245 233 I C 1.873 177.816 176.117 -0.290 0.000 1.100 233 I CA 1.123 62.258 61.300 -0.274 0.000 1.374 233 I CB -0.287 37.456 38.000 -0.428 0.000 1.057 233 I HN 0.091 nan 8.210 nan 0.000 0.413 234 F N 1.258 121.115 119.950 -0.155 0.000 2.146 234 F HA -0.162 4.366 4.527 0.001 0.000 0.298 234 F C 2.372 178.116 175.800 -0.094 0.000 1.096 234 F CA 1.134 59.031 58.000 -0.172 0.000 1.275 234 F CB -1.057 37.903 39.000 -0.067 0.000 1.008 234 F HN 0.109 nan 8.300 nan 0.000 0.480 235 N N 0.152 118.931 118.700 0.131 0.000 2.244 235 N HA -0.178 4.563 4.740 0.001 0.000 0.183 235 N C 1.898 177.434 175.510 0.043 0.000 1.016 235 N CA 1.093 54.193 53.050 0.082 0.000 0.866 235 N CB -0.432 38.090 38.487 0.058 0.000 0.980 235 N HN 0.436 nan 8.380 nan 0.000 0.430 236 E N 0.560 120.762 120.200 0.004 0.000 2.072 236 E HA -0.040 4.310 4.350 0.001 0.000 0.191 236 E C 1.823 178.418 176.600 -0.007 0.000 0.985 236 E CA 0.525 56.919 56.400 -0.010 0.000 0.801 236 E CB 0.015 29.692 29.700 -0.037 0.000 0.750 236 E HN 0.252 nan 8.360 nan 0.000 0.452 237 L N 0.546 121.741 121.223 -0.046 0.000 2.141 237 L HA -0.152 4.189 4.340 0.001 0.000 0.209 237 L C 1.900 178.828 176.870 0.096 0.000 1.094 237 L CA 1.217 56.027 54.840 -0.051 0.000 0.763 237 L CB -0.170 41.679 42.059 -0.350 0.000 0.908 237 L HN 0.143 nan 8.230 nan 0.000 0.437 238 D N -0.731 119.742 120.400 0.121 0.000 2.117 238 D HA -0.216 4.425 4.640 0.001 0.000 0.198 238 D C 2.251 178.616 176.300 0.107 0.000 0.982 238 D CA 0.842 54.937 54.000 0.159 0.000 0.828 238 D CB 0.150 41.037 40.800 0.144 0.000 0.967 238 D HN 0.227 nan 8.370 nan 0.000 0.464 239 Q N -0.327 119.518 119.800 0.075 0.000 2.167 239 Q HA -0.068 4.273 4.340 0.001 0.000 0.202 239 Q C 1.986 178.020 176.000 0.057 0.000 0.970 239 Q CA 1.123 56.960 55.803 0.056 0.000 0.855 239 Q CB 0.001 28.763 28.738 0.039 0.000 0.911 239 Q HN 0.265 nan 8.270 nan 0.000 0.438 240 A N -0.040 122.817 122.820 0.062 0.000 1.930 240 A HA -0.078 4.243 4.320 0.001 0.000 0.217 240 A C 2.144 179.778 177.584 0.083 0.000 1.175 240 A CA 1.473 53.549 52.037 0.065 0.000 0.627 240 A CB -0.944 18.094 19.000 0.062 0.000 0.815 240 A HN 0.546 nan 8.150 nan 0.000 0.443 241 G N -1.005 107.861 108.800 0.109 0.000 2.421 241 G HA2 -0.059 3.902 3.960 0.001 0.000 0.217 241 G HA3 -0.059 3.902 3.960 0.001 0.000 0.217 241 G C 1.752 176.700 174.900 0.080 0.000 1.143 241 G CA 1.178 46.346 45.100 0.115 0.000 0.784 241 G HN 0.477 nan 8.290 nan 0.000 0.541 242 S N 0.518 116.260 115.700 0.071 0.000 2.383 242 S HA -0.084 4.387 4.470 0.001 0.000 0.227 242 S C 2.448 177.074 174.600 0.043 0.000 1.026 242 S CA 1.583 59.814 58.200 0.052 0.000 0.981 242 S CB -0.297 62.932 63.200 0.048 0.000 0.818 242 S HN 0.436 nan 8.310 nan 0.000 0.472 243 T N 1.564 116.145 114.554 0.045 0.000 3.072 243 T HA 0.131 4.481 4.350 0.001 0.000 0.266 243 T C 0.934 175.656 174.700 0.038 0.000 1.127 243 T CA 0.598 62.720 62.100 0.038 0.000 1.107 243 T CB -0.033 68.857 68.868 0.037 0.000 0.910 243 T HN 0.103 nan 8.240 nan 0.000 0.513 244 L N -0.179 121.070 121.223 0.044 0.000 2.766 244 L HA 0.549 4.889 4.340 0.001 0.000 0.242 244 L C 1.995 178.886 176.870 0.035 0.000 1.136 244 L CA 0.016 54.881 54.840 0.041 0.000 0.933 244 L CB -0.244 41.845 42.059 0.050 0.000 1.241 244 L HN 0.199 nan 8.230 nan 0.000 0.522 245 A N -1.161 121.679 122.820 0.034 0.000 2.108 245 A HA 0.114 4.434 4.320 0.001 0.000 0.206 245 A C 2.181 179.779 177.584 0.022 0.000 1.212 245 A CA 0.128 52.181 52.037 0.027 0.000 0.843 245 A CB -0.017 19.000 19.000 0.029 0.000 0.902 245 A HN 0.223 nan 8.150 nan 0.000 0.477 246 R N -0.330 120.184 120.500 0.024 0.000 2.276 246 R HA 0.034 4.374 4.340 0.001 0.000 0.203 246 R C 1.054 177.365 176.300 0.019 0.000 1.017 246 R CA 0.962 57.074 56.100 0.020 0.000 1.010 246 R CB 0.053 30.366 30.300 0.021 0.000 0.900 246 R HN 0.417 nan 8.270 nan 0.000 0.469 247 E N -0.305 119.908 120.200 0.021 0.000 2.444 247 E HA 0.073 4.423 4.350 0.001 0.000 0.191 247 E C -0.407 176.203 176.600 0.017 0.000 1.041 247 E CA 0.136 56.548 56.400 0.020 0.000 0.883 247 E CB 0.681 30.395 29.700 0.023 0.000 1.024 247 E HN -0.037 nan 8.360 nan 0.000 0.470 248 T N 0.000 114.563 114.554 0.015 0.000 3.816 248 T HA 0.000 4.350 4.350 0.001 0.000 0.228 248 T CA 0.000 62.107 62.100 0.012 0.000 1.349 248 T CB 0.000 68.875 68.868 0.012 0.000 0.612 248 T HN 0.000 nan 8.240 nan 0.000 0.658