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 1wa3_1_C DATA FIRST_RESID 3 DATA SEQUENCE MEELFKKHKI VAVLRANSVE EAKEKALAVF EGGVHLIEIT FTVPDADTVI DATA SEQUENCE KELSFLKEKG AIIGAGTVTS VEQCRKAVES GAEFIVSPHL DEEISQFCKE DATA SEQUENCE KGVFYMPGVM TPTELVKAMK LGHTILKLFP GEVVGPQFVK AMKGPFPNVK DATA SEQUENCE FVPTGGVNLD NVcEWFKAGV LAVGVGSALV KGTPDEVREK AKAFVEKIRG DATA SEQUENCE c 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.015 176.300 -0.475 0.000 1.140 3 M CA 0.000 54.915 55.300 -0.642 0.000 0.988 3 M CB 0.000 31.853 32.600 -1.245 0.000 1.302 4 E N 1.880 121.862 120.200 -0.362 0.000 2.086 4 E HA -0.250 4.116 4.350 0.027 0.000 0.205 4 E C 1.281 177.853 176.600 -0.047 0.000 1.027 4 E CA 2.947 59.283 56.400 -0.105 0.000 0.830 4 E CB 0.104 29.774 29.700 -0.050 0.000 0.751 4 E HN 0.472 nan 8.360 nan 0.000 0.456 5 E N 0.151 120.295 120.200 -0.093 0.000 2.152 5 E HA -0.041 4.325 4.350 0.027 0.000 0.192 5 E C 2.072 178.611 176.600 -0.101 0.000 0.983 5 E CA 0.878 57.234 56.400 -0.074 0.000 0.818 5 E CB -0.071 29.585 29.700 -0.073 0.000 0.758 5 E HN 0.356 nan 8.360 nan 0.000 0.467 6 L N -0.651 120.482 121.223 -0.151 0.000 2.056 6 L HA -0.083 4.273 4.340 0.027 0.000 0.207 6 L C 2.002 178.814 176.870 -0.096 0.000 1.078 6 L CA 0.989 55.740 54.840 -0.148 0.000 0.749 6 L CB -0.349 41.593 42.059 -0.195 0.000 0.901 6 L HN 0.144 nan 8.230 nan 0.000 0.433 7 F N 0.309 120.200 119.950 -0.099 0.000 2.095 7 F HA -0.271 4.273 4.527 0.028 0.000 0.298 7 F C 2.761 178.552 175.800 -0.015 0.000 1.104 7 F CA 1.302 59.263 58.000 -0.065 0.000 1.232 7 F CB -0.162 38.768 39.000 -0.117 0.000 0.987 7 F HN -0.053 nan 8.300 nan 0.000 0.475 8 K N 0.614 121.112 120.400 0.163 0.000 2.063 8 K HA -0.268 4.068 4.320 0.027 0.000 0.208 8 K C 2.129 178.737 176.600 0.013 0.000 1.048 8 K CA 1.748 58.086 56.287 0.084 0.000 0.928 8 K CB -0.169 32.350 32.500 0.032 0.000 0.713 8 K HN 0.192 nan 8.250 nan 0.000 0.442 9 K N -0.585 119.758 120.400 -0.094 0.000 2.076 9 K HA -0.121 4.215 4.320 0.027 0.000 0.204 9 K C 1.596 178.039 176.600 -0.262 0.000 1.051 9 K CA 1.420 57.560 56.287 -0.246 0.000 0.949 9 K CB 0.017 32.253 32.500 -0.439 0.000 0.726 9 K HN 0.271 nan 8.250 nan 0.000 0.443 10 H N -0.469 118.602 119.070 0.001 0.000 2.486 10 H HA 0.218 4.789 4.556 0.026 0.000 0.287 10 H C 0.390 175.770 175.328 0.088 0.000 1.010 10 H CA 0.706 56.766 56.048 0.019 0.000 1.324 10 H CB 0.557 30.323 29.762 0.007 0.000 1.446 10 H HN 0.105 nan 8.280 nan 0.000 0.537 11 K N -0.442 120.114 120.400 0.261 0.000 3.584 11 K HA -0.189 4.147 4.320 0.027 0.000 0.300 11 K C -0.425 176.393 176.600 0.363 0.000 1.285 11 K CA 1.221 57.702 56.287 0.322 0.000 1.008 11 K CB -1.162 31.452 32.500 0.190 0.000 1.271 11 K HN 0.343 nan 8.250 nan 0.000 0.447 12 I N 0.160 120.897 120.570 0.278 0.000 2.656 12 I HA 0.339 4.525 4.170 0.027 0.000 0.292 12 I C -1.389 174.823 176.117 0.159 0.000 1.144 12 I CA -1.054 60.365 61.300 0.199 0.000 1.038 12 I CB 1.981 40.075 38.000 0.157 0.000 1.244 12 I HN -0.173 nan 8.210 nan 0.000 0.420 13 V N 6.669 126.657 119.914 0.125 0.000 2.487 13 V HA 0.640 4.776 4.120 0.027 0.000 0.298 13 V C 0.306 176.434 176.094 0.056 0.000 1.028 13 V CA -0.662 61.715 62.300 0.128 0.000 0.860 13 V CB 1.521 33.473 31.823 0.215 0.000 0.991 13 V HN 0.814 nan 8.190 nan 0.000 0.427 14 A N 4.475 127.325 122.820 0.050 0.000 2.354 14 A HA 0.622 4.958 4.320 0.027 0.000 0.281 14 A C -0.223 177.383 177.584 0.036 0.000 1.174 14 A CA -0.240 51.801 52.037 0.006 0.000 0.828 14 A CB 0.421 19.424 19.000 0.005 0.000 1.099 14 A HN 0.755 nan 8.150 nan 0.000 0.516 15 V N 4.890 124.806 119.914 0.003 0.000 2.334 15 V HA 0.207 4.343 4.120 0.027 0.000 0.267 15 V C 0.067 176.159 176.094 -0.004 0.000 1.040 15 V CA -0.061 62.245 62.300 0.011 0.000 0.866 15 V CB 0.700 32.513 31.823 -0.016 0.000 1.019 15 V HN 0.755 nan 8.190 nan 0.000 0.468 16 L N 7.226 128.450 121.223 0.002 0.000 2.272 16 L HA 0.522 4.878 4.340 0.027 0.000 0.284 16 L C 0.301 177.161 176.870 -0.016 0.000 1.045 16 L CA -0.236 54.599 54.840 -0.009 0.000 0.842 16 L CB 0.321 42.373 42.059 -0.012 0.000 1.224 16 L HN 0.595 nan 8.230 nan 0.000 0.430 17 R N 3.632 124.124 120.500 -0.012 0.000 2.540 17 R HA 0.897 5.252 4.340 0.027 0.000 0.287 17 R C -0.824 175.469 176.300 -0.012 0.000 0.980 17 R CA -0.580 55.512 56.100 -0.013 0.000 0.966 17 R CB 1.987 32.285 30.300 -0.004 0.000 1.106 17 R HN 0.627 nan 8.270 nan 0.000 0.480 18 A N 1.254 124.063 122.820 -0.018 0.000 2.601 18 A HA 0.281 4.617 4.320 0.027 0.000 0.291 18 A C -0.723 176.849 177.584 -0.020 0.000 1.075 18 A CA -0.872 51.155 52.037 -0.017 0.000 0.671 18 A CB 1.339 20.326 19.000 -0.022 0.000 1.277 18 A HN 0.728 nan 8.150 nan 0.000 0.417 19 N N 0.310 119.001 118.700 -0.015 0.000 2.353 19 N HA 0.102 4.858 4.740 0.027 0.000 0.185 19 N C 0.253 175.750 175.510 -0.021 0.000 1.098 19 N CA 1.188 54.228 53.050 -0.015 0.000 0.872 19 N CB 0.406 38.888 38.487 -0.008 0.000 0.970 19 N HN 0.909 nan 8.380 nan 0.000 0.467 20 S N -2.258 113.427 115.700 -0.026 0.000 2.596 20 S HA 0.358 4.844 4.470 0.027 0.000 0.270 20 S C 0.909 175.486 174.600 -0.037 0.000 1.155 20 S CA -0.802 57.380 58.200 -0.029 0.000 0.827 20 S CB 1.391 64.578 63.200 -0.020 0.000 1.130 20 S HN -0.236 nan 8.310 nan 0.000 0.467 21 V N 1.594 121.483 119.914 -0.041 0.000 2.287 21 V HA -0.181 3.955 4.120 0.027 0.000 0.248 21 V C 2.487 178.562 176.094 -0.031 0.000 1.053 21 V CA 2.633 64.906 62.300 -0.045 0.000 1.027 21 V CB -1.304 30.492 31.823 -0.045 0.000 0.646 21 V HN 0.944 nan 8.190 nan 0.000 0.447 22 E N 0.057 120.243 120.200 -0.023 0.000 2.077 22 E HA -0.225 4.141 4.350 0.027 0.000 0.193 22 E C 2.241 178.836 176.600 -0.009 0.000 0.989 22 E CA 1.373 57.765 56.400 -0.014 0.000 0.800 22 E CB -0.284 29.409 29.700 -0.012 0.000 0.746 22 E HN 0.699 nan 8.360 nan 0.000 0.452 23 E N 0.612 120.805 120.200 -0.011 0.000 2.072 23 E HA -0.198 4.168 4.350 0.027 0.000 0.191 23 E C 2.039 178.634 176.600 -0.008 0.000 0.985 23 E CA 1.027 57.423 56.400 -0.007 0.000 0.801 23 E CB -0.098 29.598 29.700 -0.008 0.000 0.750 23 E HN 0.248 nan 8.360 nan 0.000 0.452 24 A N 1.419 124.227 122.820 -0.019 0.000 1.877 24 A HA -0.215 4.121 4.320 0.027 0.000 0.216 24 A C 2.081 179.655 177.584 -0.017 0.000 1.186 24 A CA 1.840 53.862 52.037 -0.026 0.000 0.620 24 A CB -0.390 18.581 19.000 -0.048 0.000 0.822 24 A HN 0.160 nan 8.150 nan 0.000 0.443 25 K N -0.316 120.077 120.400 -0.012 0.000 2.057 25 K HA -0.152 4.184 4.320 0.027 0.000 0.207 25 K C 2.032 178.644 176.600 0.020 0.000 1.049 25 K CA 1.652 57.943 56.287 0.007 0.000 0.931 25 K CB -0.190 32.322 32.500 0.020 0.000 0.714 25 K HN 0.613 nan 8.250 nan 0.000 0.440 26 E N 0.718 120.928 120.200 0.018 0.000 2.077 26 E HA -0.188 4.178 4.350 0.027 0.000 0.193 26 E C 1.865 178.481 176.600 0.026 0.000 0.989 26 E CA 1.189 57.605 56.400 0.026 0.000 0.800 26 E CB 0.069 29.781 29.700 0.019 0.000 0.746 26 E HN 0.243 nan 8.360 nan 0.000 0.452 27 K N 0.324 120.733 120.400 0.016 0.000 2.148 27 K HA -0.057 4.279 4.320 0.027 0.000 0.204 27 K C 2.133 178.745 176.600 0.020 0.000 1.050 27 K CA 0.899 57.196 56.287 0.018 0.000 0.942 27 K CB -0.029 32.477 32.500 0.010 0.000 0.724 27 K HN 0.029 nan 8.250 nan 0.000 0.446 28 A N 1.347 124.173 122.820 0.011 0.000 1.930 28 A HA -0.135 4.201 4.320 0.027 0.000 0.217 28 A C 2.041 179.642 177.584 0.028 0.000 1.175 28 A CA 0.994 53.034 52.037 0.004 0.000 0.627 28 A CB -0.404 18.578 19.000 -0.030 0.000 0.815 28 A HN 0.173 nan 8.150 nan 0.000 0.443 29 L N -0.110 121.135 121.223 0.038 0.000 2.027 29 L HA -0.041 4.315 4.340 0.027 0.000 0.206 29 L C 2.726 179.655 176.870 0.098 0.000 1.074 29 L CA 2.059 56.946 54.840 0.079 0.000 0.745 29 L CB -1.237 40.872 42.059 0.083 0.000 0.898 29 L HN 0.373 nan 8.230 nan 0.000 0.433 30 A N -1.020 121.838 122.820 0.063 0.000 1.859 30 A HA -0.231 4.105 4.320 0.027 0.000 0.217 30 A C 2.363 179.976 177.584 0.047 0.000 1.198 30 A CA 2.463 54.530 52.037 0.050 0.000 0.629 30 A CB -1.317 17.707 19.000 0.040 0.000 0.830 30 A HN 0.287 nan 8.150 nan 0.000 0.446 31 V N -1.384 118.560 119.914 0.050 0.000 2.287 31 V HA -0.262 3.874 4.120 0.027 0.000 0.248 31 V C 2.288 178.406 176.094 0.039 0.000 1.053 31 V CA 2.415 64.740 62.300 0.043 0.000 1.027 31 V CB -0.797 31.048 31.823 0.037 0.000 0.646 31 V HN 0.631 nan 8.190 nan 0.000 0.447 32 F N 1.075 120.967 119.950 -0.098 0.000 2.102 32 F HA -0.172 4.371 4.527 0.026 0.000 0.298 32 F C 2.384 178.098 175.800 -0.144 0.000 1.105 32 F CA 2.141 60.035 58.000 -0.177 0.000 1.239 32 F CB -0.326 38.548 39.000 -0.211 0.000 0.991 32 F HN 0.219 nan 8.300 nan 0.000 0.474 33 E N -0.513 119.647 120.200 -0.065 0.000 2.204 33 E HA -0.146 4.220 4.350 0.027 0.000 0.195 33 E C 2.168 178.685 176.600 -0.138 0.000 0.990 33 E CA 0.912 57.241 56.400 -0.118 0.000 0.821 33 E CB -0.566 29.137 29.700 0.005 0.000 0.750 33 E HN 0.525 nan 8.360 nan 0.000 0.477 34 G N -0.900 107.846 108.800 -0.091 0.000 2.985 34 G HA2 0.188 4.164 3.960 0.027 0.000 0.209 34 G HA3 0.188 4.164 3.960 0.027 0.000 0.209 34 G C 0.918 175.780 174.900 -0.064 0.000 1.165 34 G CA 0.249 45.318 45.100 -0.050 0.000 0.776 34 G HN 0.386 nan 8.290 nan 0.000 0.541 35 G N -1.369 107.331 108.800 -0.166 0.000 2.168 35 G HA2 -0.201 3.775 3.960 0.027 0.000 0.197 35 G HA3 -0.201 3.775 3.960 0.027 0.000 0.197 35 G C 0.037 174.932 174.900 -0.008 0.000 0.997 35 G CA -0.039 44.993 45.100 -0.113 0.000 0.658 35 G HN 0.628 nan 8.290 nan 0.000 0.513 36 V N 2.219 122.104 119.914 -0.048 0.000 2.348 36 V HA 0.376 4.512 4.120 0.027 0.000 0.270 36 V C 1.303 177.412 176.094 0.025 0.000 1.037 36 V CA -0.479 61.844 62.300 0.037 0.000 0.872 36 V CB 1.042 32.889 31.823 0.039 0.000 1.002 36 V HN 0.379 nan 8.190 nan 0.000 0.464 37 H N 4.002 123.017 119.070 -0.092 0.000 2.547 37 H HA 0.260 4.831 4.556 0.026 0.000 0.272 37 H C 0.266 175.521 175.328 -0.122 0.000 0.971 37 H CA 0.354 56.339 56.048 -0.105 0.000 1.245 37 H CB 0.746 30.178 29.762 -0.549 0.000 1.440 37 H HN 0.375 nan 8.280 nan 0.000 0.540 38 L N 2.318 123.531 121.223 -0.017 0.000 2.257 38 L HA 0.352 4.708 4.340 0.027 0.000 0.290 38 L C -0.546 176.405 176.870 0.136 0.000 1.044 38 L CA -0.147 54.710 54.840 0.028 0.000 0.810 38 L CB 1.339 43.349 42.059 -0.081 0.000 1.193 38 L HN -0.026 nan 8.230 nan 0.000 0.425 39 I N 3.278 123.971 120.570 0.205 0.000 2.447 39 I HA 0.270 4.456 4.170 0.027 0.000 0.287 39 I C -0.220 176.008 176.117 0.186 0.000 1.023 39 I CA -0.364 61.022 61.300 0.144 0.000 1.083 39 I CB 2.245 40.264 38.000 0.032 0.000 1.245 39 I HN 0.605 nan 8.210 nan 0.000 0.434 40 E N 7.338 127.650 120.200 0.187 0.000 2.073 40 E HA 0.330 4.696 4.350 0.027 0.000 0.269 40 E C -0.919 175.698 176.600 0.029 0.000 0.917 40 E CA -0.749 55.737 56.400 0.143 0.000 0.757 40 E CB 0.959 30.827 29.700 0.279 0.000 1.111 40 E HN 0.398 nan 8.360 nan 0.000 0.410 41 I N 5.163 125.708 120.570 -0.043 0.000 2.308 41 I HA 0.048 4.234 4.170 0.027 0.000 0.293 41 I C 0.983 177.078 176.117 -0.038 0.000 1.078 41 I CA -0.231 61.030 61.300 -0.065 0.000 1.292 41 I CB -0.052 37.874 38.000 -0.123 0.000 1.423 41 I HN 0.503 nan 8.210 nan 0.000 0.493 42 T N 2.025 116.568 114.554 -0.018 0.000 2.899 42 T HA 0.226 4.592 4.350 0.027 0.000 0.295 42 T C 0.755 175.455 174.700 -0.001 0.000 1.033 42 T CA -0.234 61.889 62.100 0.038 0.000 1.084 42 T CB 0.847 69.727 68.868 0.020 0.000 0.979 42 T HN 0.304 nan 8.240 nan 0.000 0.532 43 F N 1.225 121.153 119.950 -0.036 0.000 2.802 43 F HA 0.108 4.652 4.527 0.029 0.000 0.300 43 F C 2.648 178.430 175.800 -0.031 0.000 1.168 43 F CA 0.636 58.614 58.000 -0.036 0.000 1.433 43 F CB -0.489 38.488 39.000 -0.037 0.000 1.115 43 F HN 0.850 nan 8.300 nan 0.000 0.582 44 T N -3.383 111.207 114.554 0.060 0.000 3.085 44 T HA 0.060 4.426 4.350 0.027 0.000 0.263 44 T C 0.807 175.489 174.700 -0.031 0.000 1.127 44 T CA 0.184 62.294 62.100 0.018 0.000 1.103 44 T CB -0.776 68.102 68.868 0.017 0.000 0.921 44 T HN -0.145 nan 8.240 nan 0.000 0.510 45 V N 4.017 123.883 119.914 -0.080 0.000 2.529 45 V HA 0.222 4.358 4.120 0.027 0.000 0.292 45 V C -2.122 173.894 176.094 -0.130 0.000 1.028 45 V CA -1.850 60.386 62.300 -0.106 0.000 1.074 45 V CB 0.379 32.122 31.823 -0.134 0.000 0.958 45 V HN 0.273 nan 8.190 nan 0.000 0.481 46 P HA 0.069 nan 4.420 nan 0.000 0.264 46 P C -0.009 177.222 177.300 -0.115 0.000 1.193 46 P CA 0.316 63.368 63.100 -0.080 0.000 0.763 46 P CB 0.145 31.814 31.700 -0.052 0.000 0.810 47 D N 1.534 121.862 120.400 -0.120 0.000 2.699 47 D HA -0.220 4.436 4.640 0.027 0.000 0.239 47 D C 1.155 177.324 176.300 -0.218 0.000 1.136 47 D CA 1.130 55.051 54.000 -0.131 0.000 0.668 47 D CB -1.084 39.667 40.800 -0.082 0.000 1.060 47 D HN 0.462 nan 8.370 nan 0.000 0.429 48 A N -0.075 122.507 122.820 -0.396 0.000 1.940 48 A HA -0.242 4.094 4.320 0.027 0.000 0.219 48 A C 1.972 179.280 177.584 -0.460 0.000 1.176 48 A CA 2.136 53.837 52.037 -0.560 0.000 0.631 48 A CB -0.135 18.229 19.000 -1.061 0.000 0.814 48 A HN 0.300 nan 8.150 nan 0.000 0.446 49 D N -0.620 119.536 120.400 -0.407 0.000 2.204 49 D HA -0.161 4.495 4.640 0.027 0.000 0.189 49 D C 2.058 178.302 176.300 -0.092 0.000 1.006 49 D CA 2.287 56.205 54.000 -0.138 0.000 0.855 49 D CB -0.367 40.403 40.800 -0.050 0.000 0.946 49 D HN 0.420 nan 8.370 nan 0.000 0.448 50 T N -0.544 113.955 114.554 -0.093 0.000 2.746 50 T HA -0.102 4.264 4.350 0.027 0.000 0.267 50 T C 2.164 176.826 174.700 -0.062 0.000 1.039 50 T CA 1.084 63.147 62.100 -0.062 0.000 1.142 50 T CB -0.411 68.423 68.868 -0.056 0.000 0.866 50 T HN -0.025 nan 8.240 nan 0.000 0.444 51 V N 1.497 121.356 119.914 -0.092 0.000 2.287 51 V HA -0.177 3.959 4.120 0.027 0.000 0.248 51 V C 2.396 178.451 176.094 -0.064 0.000 1.053 51 V CA 1.591 63.845 62.300 -0.077 0.000 1.027 51 V CB -0.672 31.087 31.823 -0.108 0.000 0.646 51 V HN 0.467 nan 8.190 nan 0.000 0.447 52 I N -0.183 120.332 120.570 -0.091 0.000 2.163 52 I HA -0.308 3.878 4.170 0.027 0.000 0.243 52 I C 2.597 178.692 176.117 -0.036 0.000 1.085 52 I CA 2.077 63.332 61.300 -0.074 0.000 1.347 52 I CB -0.433 37.521 38.000 -0.077 0.000 1.044 52 I HN 0.285 nan 8.210 nan 0.000 0.408 53 K N 1.169 121.555 120.400 -0.023 0.000 2.057 53 K HA -0.204 4.132 4.320 0.027 0.000 0.207 53 K C 1.876 178.494 176.600 0.031 0.000 1.049 53 K CA 1.623 57.911 56.287 0.002 0.000 0.931 53 K CB -0.037 32.462 32.500 -0.003 0.000 0.714 53 K HN 0.359 nan 8.250 nan 0.000 0.440 54 E N 0.330 120.547 120.200 0.029 0.000 2.347 54 E HA -0.123 4.243 4.350 0.027 0.000 0.196 54 E C 1.695 178.430 176.600 0.224 0.000 1.008 54 E CA 0.603 57.044 56.400 0.069 0.000 0.852 54 E CB 0.093 29.807 29.700 0.023 0.000 0.783 54 E HN 0.374 nan 8.360 nan 0.000 0.505 55 L N 0.971 122.279 121.223 0.142 0.000 2.567 55 L HA -0.006 4.350 4.340 0.027 0.000 0.225 55 L C 2.471 179.298 176.870 -0.071 0.000 1.119 55 L CA 0.197 55.073 54.840 0.061 0.000 0.871 55 L CB -0.197 41.808 42.059 -0.089 0.000 1.036 55 L HN 0.119 nan 8.230 nan 0.000 0.459 56 S N 1.497 117.227 115.700 0.050 0.000 2.392 56 S HA -0.302 4.184 4.470 0.027 0.000 0.232 56 S C 1.977 176.578 174.600 0.001 0.000 1.041 56 S CA 1.772 59.978 58.200 0.010 0.000 1.026 56 S CB -0.975 62.254 63.200 0.048 0.000 0.845 56 S HN 0.608 nan 8.310 nan 0.000 0.465 57 F N 1.268 121.168 119.950 -0.082 0.000 2.269 57 F HA 0.178 4.721 4.527 0.027 0.000 0.301 57 F C 1.941 177.671 175.800 -0.117 0.000 1.082 57 F CA 0.563 58.516 58.000 -0.079 0.000 1.360 57 F CB -0.552 38.409 39.000 -0.065 0.000 1.041 57 F HN 0.133 nan 8.300 nan 0.000 0.512 58 L N 0.752 121.247 121.223 -1.213 0.000 2.265 58 L HA -0.148 4.208 4.340 0.027 0.000 0.215 58 L C 2.426 178.934 176.870 -0.604 0.000 1.117 58 L CA 1.179 55.372 54.840 -1.078 0.000 0.782 58 L CB -0.635 40.716 42.059 -1.180 0.000 0.914 58 L HN 0.223 nan 8.230 nan 0.000 0.441 59 K N 0.169 120.345 120.400 -0.373 0.000 2.103 59 K HA -0.207 4.129 4.320 0.027 0.000 0.207 59 K C 1.765 178.293 176.600 -0.120 0.000 1.048 59 K CA 1.413 57.584 56.287 -0.193 0.000 0.930 59 K CB -0.137 32.298 32.500 -0.108 0.000 0.716 59 K HN 0.458 nan 8.250 nan 0.000 0.444 60 E N 0.770 120.906 120.200 -0.106 0.000 2.268 60 E HA -0.141 4.225 4.350 0.027 0.000 0.195 60 E C 1.183 177.773 176.600 -0.016 0.000 0.995 60 E CA 0.786 57.167 56.400 -0.032 0.000 0.836 60 E CB 0.061 29.767 29.700 0.011 0.000 0.763 60 E HN 0.300 nan 8.360 nan 0.000 0.491 61 K N -0.365 119.989 120.400 -0.078 0.000 2.387 61 K HA 0.121 4.457 4.320 0.027 0.000 0.198 61 K C 0.892 177.584 176.600 0.154 0.000 1.022 61 K CA 0.479 56.784 56.287 0.030 0.000 1.128 61 K CB 1.065 33.561 32.500 -0.006 0.000 0.853 61 K HN 0.204 nan 8.250 nan 0.000 0.523 62 G N 1.314 110.153 108.800 0.064 0.000 2.176 62 G HA2 -0.271 3.705 3.960 0.027 0.000 0.232 62 G HA3 -0.271 3.705 3.960 0.027 0.000 0.232 62 G C 0.247 175.279 174.900 0.219 0.000 0.986 62 G CA -0.029 45.184 45.100 0.189 0.000 0.643 62 G HN 0.444 nan 8.290 nan 0.000 0.522 63 A N -0.265 122.492 122.820 -0.106 0.000 2.445 63 A HA 0.667 5.003 4.320 0.027 0.000 0.242 63 A C 0.180 177.711 177.584 -0.089 0.000 1.075 63 A CA 0.436 52.347 52.037 -0.210 0.000 0.777 63 A CB 0.256 18.823 19.000 -0.722 0.000 1.013 63 A HN 0.900 nan 8.150 nan 0.000 0.493 64 I N 3.239 123.801 120.570 -0.013 0.000 2.382 64 I HA 0.250 4.436 4.170 0.027 0.000 0.285 64 I C -0.691 175.497 176.117 0.120 0.000 1.007 64 I CA -0.035 61.300 61.300 0.060 0.000 1.142 64 I CB 1.336 39.383 38.000 0.080 0.000 1.289 64 I HN 0.342 nan 8.210 nan 0.000 0.453 65 I N 5.345 125.915 120.570 0.000 0.000 2.321 65 I HA 0.641 4.826 4.170 0.027 0.000 0.291 65 I C 0.741 176.652 176.117 -0.342 0.000 0.998 65 I CA -0.152 61.081 61.300 -0.112 0.000 1.227 65 I CB 0.748 38.663 38.000 -0.142 0.000 1.368 65 I HN 0.640 nan 8.210 nan 0.000 0.466 66 G N 4.076 112.429 108.800 -0.745 0.000 3.140 66 G HA2 0.844 4.820 3.960 0.027 0.000 0.271 66 G HA3 0.844 4.820 3.960 0.027 0.000 0.271 66 G C -1.563 172.980 174.900 -0.595 0.000 1.370 66 G CA -0.632 43.677 45.100 -1.318 0.000 1.014 66 G HN 0.721 nan 8.290 nan 0.000 0.541 67 A N -1.423 121.157 122.820 -0.401 0.000 2.365 67 A HA 0.932 5.268 4.320 0.027 0.000 0.318 67 A C 0.131 177.759 177.584 0.073 0.000 1.091 67 A CA 0.061 52.084 52.037 -0.025 0.000 0.763 67 A CB 1.690 20.798 19.000 0.180 0.000 1.248 67 A HN 1.672 nan 8.150 nan 0.000 0.442 68 G N -0.946 107.942 108.800 0.148 0.000 2.816 68 G HA2 0.564 4.540 3.960 0.027 0.000 0.288 68 G HA3 0.564 4.540 3.960 0.027 0.000 0.288 68 G C -0.036 174.954 174.900 0.149 0.000 1.334 68 G CA 0.093 45.274 45.100 0.135 0.000 0.978 68 G HN 1.557 nan 8.290 nan 0.000 0.493 69 T N -1.424 113.172 114.554 0.070 0.000 3.946 69 T HA -0.212 4.154 4.350 0.027 0.000 0.356 69 T C 0.327 175.064 174.700 0.062 0.000 0.758 69 T CA 0.716 62.850 62.100 0.056 0.000 1.911 69 T CB -1.835 67.067 68.868 0.057 0.000 1.835 69 T HN 0.763 nan 8.240 nan 0.000 0.807 70 V N 2.190 122.120 119.914 0.026 0.000 2.408 70 V HA 0.428 4.564 4.120 0.027 0.000 0.267 70 V C 1.546 177.634 176.094 -0.009 0.000 1.047 70 V CA 0.644 62.868 62.300 -0.127 0.000 0.937 70 V CB 1.139 32.852 31.823 -0.184 0.000 0.999 70 V HN 0.793 nan 8.190 nan 0.000 0.472 71 T N -0.481 114.028 114.554 -0.076 0.000 3.043 71 T HA 0.261 4.627 4.350 0.027 0.000 0.272 71 T C 0.444 175.112 174.700 -0.053 0.000 0.990 71 T CA 0.353 62.455 62.100 0.002 0.000 0.897 71 T CB 0.284 69.096 68.868 -0.094 0.000 1.111 71 T HN 0.732 nan 8.240 nan 0.000 0.529 72 S N -0.540 115.068 115.700 -0.153 0.000 2.607 72 S HA 0.591 5.077 4.470 0.027 0.000 0.273 72 S C 0.664 175.094 174.600 -0.283 0.000 1.148 72 S CA -0.490 57.606 58.200 -0.173 0.000 0.833 72 S CB 1.562 64.666 63.200 -0.160 0.000 1.130 72 S HN -0.108 nan 8.310 nan 0.000 0.470 73 V N 1.416 121.152 119.914 -0.297 0.000 2.626 73 V HA -0.082 4.054 4.120 0.027 0.000 0.252 73 V C 2.418 178.200 176.094 -0.521 0.000 1.067 73 V CA 2.203 64.212 62.300 -0.486 0.000 1.081 73 V CB -1.219 30.350 31.823 -0.424 0.000 0.686 73 V HN 0.919 nan 8.190 nan 0.000 0.468 74 E N -0.034 119.967 120.200 -0.330 0.000 2.077 74 E HA -0.237 4.129 4.350 0.027 0.000 0.193 74 E C 2.328 178.760 176.600 -0.281 0.000 0.989 74 E CA 1.328 57.574 56.400 -0.258 0.000 0.800 74 E CB -0.209 29.395 29.700 -0.159 0.000 0.746 74 E HN 0.639 nan 8.360 nan 0.000 0.452 75 Q N -0.524 119.059 119.800 -0.362 0.000 2.079 75 Q HA -0.139 4.217 4.340 0.027 0.000 0.200 75 Q C 2.362 177.997 176.000 -0.608 0.000 0.974 75 Q CA 1.167 56.625 55.803 -0.575 0.000 0.840 75 Q CB -0.294 27.950 28.738 -0.824 0.000 0.898 75 Q HN 0.369 nan 8.270 nan 0.000 0.430 76 C N 0.802 119.782 119.300 -0.533 0.000 2.413 76 C HA -0.170 4.306 4.460 0.027 0.000 0.276 76 C C 2.807 177.617 174.990 -0.300 0.000 1.236 76 C CA 1.071 59.826 59.018 -0.438 0.000 1.735 76 C CB -0.783 26.628 27.740 -0.548 0.000 2.031 76 C HN 0.480 nan 8.230 nan 0.000 0.474 77 R N 0.586 120.824 120.500 -0.436 0.000 2.083 77 R HA -0.157 4.199 4.340 0.027 0.000 0.237 77 R C 2.352 178.654 176.300 0.004 0.000 1.137 77 R CA 1.907 57.933 56.100 -0.124 0.000 0.951 77 R CB -0.314 29.890 30.300 -0.159 0.000 0.851 77 R HN 0.552 nan 8.270 nan 0.000 0.434 78 K N -0.049 120.334 120.400 -0.028 0.000 2.032 78 K HA -0.142 4.194 4.320 0.027 0.000 0.209 78 K C 2.172 178.854 176.600 0.136 0.000 1.048 78 K CA 1.513 57.844 56.287 0.073 0.000 0.927 78 K CB -0.232 32.347 32.500 0.132 0.000 0.712 78 K HN 0.273 nan 8.250 nan 0.000 0.441 79 A N 1.156 124.078 122.820 0.171 0.000 1.865 79 A HA -0.156 4.180 4.320 0.027 0.000 0.217 79 A C 2.430 180.075 177.584 0.101 0.000 1.191 79 A CA 1.750 53.908 52.037 0.202 0.000 0.623 79 A CB -0.848 18.274 19.000 0.202 0.000 0.826 79 A HN 0.083 nan 8.150 nan 0.000 0.444 80 V N 0.051 120.024 119.914 0.098 0.000 2.343 80 V HA -0.288 3.848 4.120 0.027 0.000 0.247 80 V C 2.383 178.525 176.094 0.079 0.000 1.051 80 V CA 2.339 64.700 62.300 0.102 0.000 1.036 80 V CB -0.962 30.965 31.823 0.173 0.000 0.654 80 V HN 0.641 nan 8.190 nan 0.000 0.451 81 E N 0.612 120.862 120.200 0.084 0.000 2.160 81 E HA -0.183 4.183 4.350 0.027 0.000 0.195 81 E C 2.131 178.758 176.600 0.045 0.000 0.991 81 E CA 1.587 58.024 56.400 0.062 0.000 0.810 81 E CB -0.171 29.565 29.700 0.060 0.000 0.742 81 E HN 0.741 nan 8.360 nan 0.000 0.466 82 S N -1.386 114.343 115.700 0.048 0.000 2.575 82 S HA 0.232 4.718 4.470 0.027 0.000 0.215 82 S C 1.277 175.885 174.600 0.015 0.000 0.966 82 S CA 0.275 58.492 58.200 0.029 0.000 0.911 82 S CB 0.867 64.083 63.200 0.026 0.000 0.780 82 S HN 0.327 nan 8.310 nan 0.000 0.514 83 G N 0.406 109.217 108.800 0.018 0.000 2.154 83 G HA2 0.003 3.979 3.960 0.027 0.000 0.186 83 G HA3 0.003 3.979 3.960 0.027 0.000 0.186 83 G C 0.206 175.097 174.900 -0.015 0.000 1.000 83 G CA -0.306 44.797 45.100 0.004 0.000 0.664 83 G HN 1.234 nan 8.290 nan 0.000 0.513 84 A N 0.174 122.983 122.820 -0.017 0.000 2.524 84 A HA 0.555 4.891 4.320 0.027 0.000 0.250 84 A C 1.062 178.626 177.584 -0.034 0.000 1.078 84 A CA 1.159 53.153 52.037 -0.072 0.000 0.761 84 A CB 0.156 19.120 19.000 -0.061 0.000 1.012 84 A HN 0.529 nan 8.150 nan 0.000 0.500 85 E N 0.830 120.996 120.200 -0.057 0.000 2.447 85 E HA 0.210 4.576 4.350 0.027 0.000 0.195 85 E C -0.592 176.166 176.600 0.262 0.000 1.028 85 E CA 0.387 56.842 56.400 0.091 0.000 0.876 85 E CB 0.129 29.904 29.700 0.125 0.000 0.885 85 E HN 0.758 nan 8.360 nan 0.000 0.500 86 F N -1.123 118.916 119.950 0.148 0.000 2.678 86 F HA 0.507 5.049 4.527 0.025 0.000 0.308 86 F C -1.435 174.499 175.800 0.224 0.000 1.118 86 F CA -1.528 56.624 58.000 0.254 0.000 0.959 86 F CB 1.054 40.256 39.000 0.338 0.000 1.305 86 F HN -0.382 nan 8.300 nan 0.000 0.443 87 I N 3.504 124.316 120.570 0.404 0.000 2.433 87 I HA 0.647 4.833 4.170 0.027 0.000 0.292 87 I C -0.763 175.605 176.117 0.419 0.000 1.001 87 I CA -1.031 60.441 61.300 0.286 0.000 1.119 87 I CB 1.635 39.748 38.000 0.189 0.000 1.289 87 I HN 0.596 nan 8.210 nan 0.000 0.438 88 V N 4.691 124.796 119.914 0.319 0.000 2.656 88 V HA 0.656 4.791 4.120 0.027 0.000 0.307 88 V C -0.021 176.174 176.094 0.168 0.000 1.051 88 V CA -0.530 61.910 62.300 0.234 0.000 0.893 88 V CB 2.161 34.137 31.823 0.256 0.000 0.999 88 V HN 0.928 nan 8.190 nan 0.000 0.426 89 S N 3.813 119.579 115.700 0.110 0.000 2.599 89 S HA 0.664 5.150 4.470 0.027 0.000 0.294 89 S C -2.396 172.219 174.600 0.025 0.000 1.094 89 S CA -1.614 56.652 58.200 0.110 0.000 0.931 89 S CB 2.490 65.788 63.200 0.165 0.000 1.093 89 S HN 0.443 nan 8.310 nan 0.000 0.488 90 P HA 0.047 nan 4.420 nan 0.000 0.225 90 P C 0.208 177.646 177.300 0.230 0.000 1.156 90 P CA 1.214 64.305 63.100 -0.015 0.000 0.787 90 P CB -0.312 31.370 31.700 -0.031 0.000 0.802 91 H N -1.516 117.574 119.070 0.034 0.000 2.824 91 H HA 0.505 5.072 4.556 0.018 0.000 0.345 91 H C -0.857 174.483 175.328 0.020 0.000 1.252 91 H CA -1.648 54.426 56.048 0.044 0.000 1.246 91 H CB 0.447 30.238 29.762 0.048 0.000 1.908 91 H HN -0.218 nan 8.280 nan 0.000 0.601 92 L N 1.607 122.761 121.223 -0.116 0.000 2.257 92 L HA 0.293 4.649 4.340 0.027 0.000 0.290 92 L C -0.525 176.233 176.870 -0.186 0.000 1.044 92 L CA 0.033 54.760 54.840 -0.188 0.000 0.810 92 L CB 0.460 42.472 42.059 -0.078 0.000 1.193 92 L HN 0.661 nan 8.230 nan 0.000 0.425 93 D N 3.705 123.985 120.400 -0.199 0.000 2.453 93 D HA 0.150 4.806 4.640 0.027 0.000 0.238 93 D C 0.524 176.827 176.300 0.005 0.000 1.088 93 D CA -0.147 53.791 54.000 -0.104 0.000 0.854 93 D CB 1.248 41.928 40.800 -0.201 0.000 1.076 93 D HN 0.715 nan 8.370 nan 0.000 0.533 94 E N 1.803 122.023 120.200 0.032 0.000 2.118 94 E HA -0.220 4.145 4.350 0.027 0.000 0.195 94 E C 1.024 177.638 176.600 0.023 0.000 0.992 94 E CA 1.358 57.788 56.400 0.050 0.000 0.804 94 E CB 0.401 30.127 29.700 0.044 0.000 0.741 94 E HN 0.491 nan 8.360 nan 0.000 0.458 95 E N 0.517 120.713 120.200 -0.007 0.000 2.072 95 E HA -0.115 4.251 4.350 0.027 0.000 0.191 95 E C 1.953 178.515 176.600 -0.063 0.000 0.985 95 E CA 0.762 57.148 56.400 -0.023 0.000 0.801 95 E CB -0.026 29.653 29.700 -0.034 0.000 0.750 95 E HN 0.268 nan 8.360 nan 0.000 0.452 96 I N 0.134 120.600 120.570 -0.172 0.000 2.286 96 I HA -0.242 3.944 4.170 0.027 0.000 0.245 96 I C 2.414 178.289 176.117 -0.403 0.000 1.104 96 I CA 0.708 61.789 61.300 -0.366 0.000 1.397 96 I CB -0.262 37.367 38.000 -0.619 0.000 1.072 96 I HN 0.084 nan 8.210 nan 0.000 0.417 97 S N 0.355 115.905 115.700 -0.250 0.000 2.368 97 S HA -0.268 4.218 4.470 0.027 0.000 0.226 97 S C 2.116 176.762 174.600 0.077 0.000 1.044 97 S CA 1.647 59.914 58.200 0.112 0.000 1.062 97 S CB -0.135 63.289 63.200 0.372 0.000 0.931 97 S HN 0.366 nan 8.310 nan 0.000 0.440 98 Q N -0.099 119.733 119.800 0.054 0.000 2.050 98 Q HA -0.087 4.269 4.340 0.027 0.000 0.202 98 Q C 1.922 177.951 176.000 0.048 0.000 0.980 98 Q CA 1.543 57.373 55.803 0.046 0.000 0.840 98 Q CB -0.950 27.814 28.738 0.044 0.000 0.898 98 Q HN 0.721 nan 8.270 nan 0.000 0.424 99 F N 0.633 120.533 119.950 -0.084 0.000 2.095 99 F HA -0.271 4.271 4.527 0.026 0.000 0.298 99 F C 2.306 178.061 175.800 -0.075 0.000 1.104 99 F CA 1.427 59.376 58.000 -0.085 0.000 1.232 99 F CB -0.283 38.646 39.000 -0.117 0.000 0.987 99 F HN 0.057 nan 8.300 nan 0.000 0.475 100 C N 0.385 119.720 119.300 0.058 0.000 2.435 100 C HA -0.107 4.369 4.460 0.027 0.000 0.279 100 C C 2.686 177.652 174.990 -0.040 0.000 1.321 100 C CA 1.242 60.260 59.018 -0.000 0.000 1.752 100 C CB -1.125 26.648 27.740 0.055 0.000 1.959 100 C HN 0.546 nan 8.230 nan 0.000 0.500 101 K N 1.296 121.682 120.400 -0.024 0.000 2.026 101 K HA -0.168 4.168 4.320 0.027 0.000 0.208 101 K C 1.846 178.400 176.600 -0.077 0.000 1.048 101 K CA 1.641 57.908 56.287 -0.032 0.000 0.929 101 K CB -0.146 32.341 32.500 -0.022 0.000 0.713 101 K HN 0.532 nan 8.250 nan 0.000 0.439 102 E N -0.046 120.076 120.200 -0.130 0.000 2.106 102 E HA -0.173 4.193 4.350 0.027 0.000 0.192 102 E C 1.764 178.241 176.600 -0.206 0.000 0.984 102 E CA 0.920 57.226 56.400 -0.157 0.000 0.806 102 E CB 0.078 29.670 29.700 -0.179 0.000 0.750 102 E HN 0.074 nan 8.360 nan 0.000 0.458 103 K N 0.135 120.344 120.400 -0.318 0.000 2.418 103 K HA 0.008 4.344 4.320 0.027 0.000 0.195 103 K C 0.649 177.167 176.600 -0.137 0.000 1.035 103 K CA 0.770 56.872 56.287 -0.308 0.000 1.003 103 K CB 0.126 32.306 32.500 -0.533 0.000 0.793 103 K HN 0.182 nan 8.250 nan 0.000 0.494 104 G N 0.340 109.091 108.800 -0.083 0.000 2.272 104 G HA2 -0.192 3.784 3.960 0.027 0.000 0.280 104 G HA3 -0.192 3.784 3.960 0.027 0.000 0.280 104 G C -0.529 174.398 174.900 0.045 0.000 1.067 104 G CA 0.378 45.472 45.100 -0.009 0.000 0.902 104 G HN 0.146 nan 8.290 nan 0.000 0.500 105 V N 0.290 120.246 119.914 0.070 0.000 2.604 105 V HA 0.660 4.796 4.120 0.027 0.000 0.305 105 V C 0.260 176.501 176.094 0.246 0.000 1.043 105 V CA -1.247 61.145 62.300 0.153 0.000 0.888 105 V CB 1.867 33.766 31.823 0.126 0.000 0.995 105 V HN 0.445 nan 8.190 nan 0.000 0.429 106 F N 5.323 125.387 119.950 0.190 0.000 2.504 106 F HA 0.401 4.946 4.527 0.030 0.000 0.369 106 F C -0.651 175.364 175.800 0.358 0.000 1.082 106 F CA -0.052 58.096 58.000 0.247 0.000 1.216 106 F CB 0.241 39.376 39.000 0.225 0.000 1.108 106 F HN 0.548 nan 8.300 nan 0.000 0.554 107 Y N 8.425 128.413 120.300 -0.521 0.000 2.350 107 Y HA 0.447 5.010 4.550 0.022 0.000 0.338 107 Y C -1.160 174.325 175.900 -0.693 0.000 0.961 107 Y CA -2.002 55.869 58.100 -0.381 0.000 1.100 107 Y CB 1.419 39.808 38.460 -0.117 0.000 1.179 107 Y HN 0.683 nan 8.280 nan 0.000 0.454 108 M N 10.931 130.100 119.600 -0.719 0.000 2.027 108 M HA 0.470 4.966 4.480 0.027 0.000 0.329 108 M C -2.901 172.855 176.300 -0.907 0.000 0.971 108 M CA -2.037 52.830 55.300 -0.722 0.000 0.933 108 M CB 1.049 33.535 32.600 -0.190 0.000 1.392 108 M HN 0.370 nan 8.290 nan 0.000 0.394 109 P HA 0.264 nan 4.420 nan 0.000 0.274 109 P C -0.210 176.831 177.300 -0.432 0.000 1.231 109 P CA -0.028 62.501 63.100 -0.951 0.000 0.790 109 P CB 0.893 32.023 31.700 -0.951 0.000 0.951 110 G N 0.749 109.412 108.800 -0.228 0.000 2.395 110 G HA2 0.519 4.494 3.960 0.027 0.000 0.283 110 G HA3 0.519 4.494 3.960 0.027 0.000 0.283 110 G C -1.004 173.886 174.900 -0.017 0.000 1.178 110 G CA -0.376 44.688 45.100 -0.060 0.000 0.837 110 G HN 0.418 nan 8.290 nan 0.000 0.518 111 V N 2.460 122.388 119.914 0.022 0.000 3.078 111 V HA 0.556 4.691 4.120 0.027 0.000 0.311 111 V C 0.275 176.349 176.094 -0.034 0.000 1.138 111 V CA -0.667 61.648 62.300 0.026 0.000 1.007 111 V CB 2.332 34.193 31.823 0.064 0.000 1.045 111 V HN 0.889 nan 8.190 nan 0.000 0.432 112 M N 1.706 121.262 119.600 -0.074 0.000 2.193 112 M HA 0.239 4.735 4.480 0.027 0.000 0.365 112 M C 0.096 176.292 176.300 -0.172 0.000 0.877 112 M CA 0.353 55.501 55.300 -0.253 0.000 1.077 112 M CB 1.032 33.519 32.600 -0.189 0.000 1.967 112 M HN 0.839 nan 8.290 nan 0.000 0.668 113 T N -3.451 111.152 114.554 0.082 0.000 2.896 113 T HA 0.517 4.883 4.350 0.027 0.000 0.297 113 T C -2.676 172.196 174.700 0.287 0.000 1.108 113 T CA -1.509 60.733 62.100 0.238 0.000 1.004 113 T CB 1.801 70.748 68.868 0.132 0.000 1.159 113 T HN -0.241 nan 8.240 nan 0.000 0.499 114 P HA -0.071 nan 4.420 nan 0.000 0.216 114 P C 1.512 178.867 177.300 0.092 0.000 1.150 114 P CA 1.367 64.573 63.100 0.178 0.000 0.843 114 P CB -0.134 31.716 31.700 0.250 0.000 0.787 115 T N -0.615 114.001 114.554 0.104 0.000 2.777 115 T HA -0.141 4.225 4.350 0.027 0.000 0.266 115 T C 1.601 176.326 174.700 0.041 0.000 1.040 115 T CA 1.302 63.446 62.100 0.072 0.000 1.141 115 T CB -0.682 68.229 68.868 0.072 0.000 0.868 115 T HN 0.329 nan 8.240 nan 0.000 0.444 116 E N 0.898 121.127 120.200 0.048 0.000 2.077 116 E HA -0.080 4.286 4.350 0.027 0.000 0.193 116 E C 2.211 178.809 176.600 -0.002 0.000 0.989 116 E CA 0.779 57.196 56.400 0.029 0.000 0.800 116 E CB -0.328 29.395 29.700 0.039 0.000 0.746 116 E HN 0.367 nan 8.360 nan 0.000 0.452 117 L N 0.849 122.066 121.223 -0.010 0.000 1.989 117 L HA -0.221 4.135 4.340 0.027 0.000 0.211 117 L C 2.339 179.104 176.870 -0.175 0.000 1.071 117 L CA 1.255 56.033 54.840 -0.102 0.000 0.749 117 L CB -0.168 41.781 42.059 -0.185 0.000 0.890 117 L HN 0.011 nan 8.230 nan 0.000 0.431 118 V N 0.146 119.961 119.914 -0.165 0.000 2.295 118 V HA -0.314 3.822 4.120 0.027 0.000 0.246 118 V C 2.604 178.683 176.094 -0.026 0.000 1.049 118 V CA 2.194 64.436 62.300 -0.097 0.000 1.024 118 V CB -0.652 31.175 31.823 0.006 0.000 0.648 118 V HN 0.495 nan 8.190 nan 0.000 0.447 119 K N 0.195 120.593 120.400 -0.004 0.000 2.074 119 K HA -0.244 4.092 4.320 0.027 0.000 0.209 119 K C 2.175 178.791 176.600 0.028 0.000 1.048 119 K CA 1.774 58.071 56.287 0.018 0.000 0.926 119 K CB -0.342 32.173 32.500 0.024 0.000 0.713 119 K HN 0.445 nan 8.250 nan 0.000 0.444 120 A N 1.131 123.955 122.820 0.008 0.000 1.877 120 A HA -0.178 4.158 4.320 0.027 0.000 0.216 120 A C 2.142 179.784 177.584 0.096 0.000 1.186 120 A CA 1.799 53.864 52.037 0.048 0.000 0.620 120 A CB -0.488 18.474 19.000 -0.063 0.000 0.822 120 A HN 0.344 nan 8.150 nan 0.000 0.443 121 M N -0.487 119.115 119.600 0.004 0.000 2.108 121 M HA -0.209 4.287 4.480 0.027 0.000 0.261 121 M C 1.969 178.272 176.300 0.005 0.000 1.066 121 M CA 1.893 57.189 55.300 -0.007 0.000 1.107 121 M CB -0.501 32.076 32.600 -0.039 0.000 1.356 121 M HN 0.312 nan 8.290 nan 0.000 0.406 122 K N 0.347 120.756 120.400 0.016 0.000 2.360 122 K HA -0.063 4.273 4.320 0.027 0.000 0.201 122 K C 1.506 178.114 176.600 0.014 0.000 1.046 122 K CA 0.805 57.102 56.287 0.018 0.000 0.945 122 K CB -0.160 32.356 32.500 0.026 0.000 0.750 122 K HN 0.391 nan 8.250 nan 0.000 0.464 123 L N -0.609 120.634 121.223 0.034 0.000 2.607 123 L HA 0.124 4.480 4.340 0.027 0.000 0.228 123 L C 0.883 177.658 176.870 -0.158 0.000 1.123 123 L CA 0.119 54.971 54.840 0.020 0.000 0.890 123 L CB 0.552 42.708 42.059 0.161 0.000 1.103 123 L HN 0.406 nan 8.230 nan 0.000 0.468 124 G N -0.878 107.824 108.800 -0.164 0.000 2.148 124 G HA2 -0.186 3.790 3.960 0.027 0.000 0.203 124 G HA3 -0.186 3.790 3.960 0.027 0.000 0.203 124 G C 0.045 174.764 174.900 -0.302 0.000 0.993 124 G CA -0.623 44.338 45.100 -0.231 0.000 0.661 124 G HN 0.365 nan 8.290 nan 0.000 0.518 125 H N 0.533 119.574 119.070 -0.048 0.000 2.473 125 H HA 0.543 5.115 4.556 0.026 0.000 0.327 125 H C 1.140 176.414 175.328 -0.090 0.000 1.105 125 H CA 0.661 56.659 56.048 -0.083 0.000 1.280 125 H CB 1.694 31.360 29.762 -0.160 0.000 1.450 125 H HN 0.330 nan 8.280 nan 0.000 0.492 126 T N -0.440 114.138 114.554 0.040 0.000 3.016 126 T HA 0.290 4.656 4.350 0.027 0.000 0.271 126 T C 0.661 175.306 174.700 -0.091 0.000 0.968 126 T CA -0.051 62.026 62.100 -0.039 0.000 0.891 126 T CB 0.312 69.169 68.868 -0.018 0.000 1.149 126 T HN 0.294 nan 8.240 nan 0.000 0.524 127 I N 3.178 123.736 120.570 -0.019 0.000 2.330 127 I HA 0.427 4.613 4.170 0.027 0.000 0.289 127 I C -1.081 174.945 176.117 -0.152 0.000 1.001 127 I CA -1.085 60.175 61.300 -0.067 0.000 1.193 127 I CB 1.543 39.611 38.000 0.112 0.000 1.345 127 I HN 0.018 nan 8.210 nan 0.000 0.461 128 L N 6.266 127.332 121.223 -0.263 0.000 2.365 128 L HA 0.433 4.789 4.340 0.027 0.000 0.273 128 L C 0.010 176.825 176.870 -0.092 0.000 1.000 128 L CA -0.814 53.895 54.840 -0.219 0.000 0.819 128 L CB 1.692 43.614 42.059 -0.229 0.000 1.284 128 L HN 0.564 nan 8.230 nan 0.000 0.418 129 K N 2.451 122.783 120.400 -0.114 0.000 2.368 129 K HA 0.288 4.624 4.320 0.027 0.000 0.282 129 K C -0.799 175.843 176.600 0.070 0.000 1.035 129 K CA -0.450 55.803 56.287 -0.055 0.000 0.973 129 K CB 0.734 33.172 32.500 -0.103 0.000 0.957 129 K HN 0.412 nan 8.250 nan 0.000 0.474 130 L N 6.683 127.949 121.223 0.072 0.000 2.265 130 L HA 0.476 4.832 4.340 0.027 0.000 0.289 130 L C -1.610 175.254 176.870 -0.009 0.000 1.033 130 L CA -0.163 54.665 54.840 -0.020 0.000 0.814 130 L CB 0.510 42.449 42.059 -0.201 0.000 1.203 130 L HN 0.668 nan 8.230 nan 0.000 0.423 131 F N 7.550 127.391 119.950 -0.181 0.000 2.588 131 F HA 0.719 5.260 4.527 0.023 0.000 0.314 131 F C -2.645 173.075 175.800 -0.134 0.000 1.134 131 F CA -1.803 56.114 58.000 -0.139 0.000 0.961 131 F CB 1.872 40.819 39.000 -0.088 0.000 1.239 131 F HN 0.405 nan 8.300 nan 0.000 0.448 132 P HA 0.288 nan 4.420 nan 0.000 0.293 132 P C 0.392 177.527 177.300 -0.275 0.000 1.313 132 P CA -0.196 62.421 63.100 -0.805 0.000 0.787 132 P CB 1.607 32.764 31.700 -0.905 0.000 0.910 133 G N 3.802 112.547 108.800 -0.091 0.000 2.442 133 G HA2 -0.260 3.716 3.960 0.027 0.000 0.219 133 G HA3 -0.260 3.716 3.960 0.027 0.000 0.219 133 G C 1.136 176.176 174.900 0.234 0.000 1.141 133 G CA 0.413 45.551 45.100 0.063 0.000 0.763 133 G HN 0.638 nan 8.290 nan 0.000 0.554 134 E N 0.832 121.109 120.200 0.128 0.000 2.333 134 E HA -0.060 4.306 4.350 0.027 0.000 0.198 134 E C 2.189 178.803 176.600 0.022 0.000 1.007 134 E CA 1.007 57.472 56.400 0.109 0.000 0.845 134 E CB -0.386 29.361 29.700 0.078 0.000 0.766 134 E HN 0.366 nan 8.360 nan 0.000 0.507 135 V N 0.585 120.472 119.914 -0.044 0.000 2.599 135 V HA -0.065 4.071 4.120 0.027 0.000 0.245 135 V C 2.233 178.292 176.094 -0.059 0.000 1.046 135 V CA 0.885 63.141 62.300 -0.075 0.000 1.065 135 V CB 0.471 32.210 31.823 -0.140 0.000 0.703 135 V HN 0.122 nan 8.190 nan 0.000 0.464 136 V N -0.919 118.954 119.914 -0.068 0.000 3.085 136 V HA 0.483 4.619 4.120 0.027 0.000 0.245 136 V C 1.204 177.318 176.094 0.034 0.000 1.114 136 V CA 1.050 63.306 62.300 -0.073 0.000 1.108 136 V CB 0.185 31.799 31.823 -0.348 0.000 0.798 136 V HN 0.728 nan 8.190 nan 0.000 0.471 137 G N 0.607 109.450 108.800 0.071 0.000 2.877 137 G HA2 -0.191 3.784 3.960 0.027 0.000 0.279 137 G HA3 -0.191 3.784 3.960 0.027 0.000 0.279 137 G C -1.548 173.187 174.900 -0.276 0.000 1.431 137 G CA -0.135 44.904 45.100 -0.102 0.000 0.883 137 G HN 0.246 nan 8.290 nan 0.000 0.547 138 P HA -0.126 nan 4.420 nan 0.000 0.217 138 P C 1.923 179.125 177.300 -0.162 0.000 1.148 138 P CA 1.941 64.701 63.100 -0.566 0.000 0.828 138 P CB -0.036 31.271 31.700 -0.655 0.000 0.783 139 Q N -1.690 118.029 119.800 -0.134 0.000 2.133 139 Q HA -0.196 4.160 4.340 0.027 0.000 0.208 139 Q C 1.956 177.963 176.000 0.011 0.000 0.991 139 Q CA 1.582 57.355 55.803 -0.050 0.000 0.867 139 Q CB -1.312 27.404 28.738 -0.037 0.000 0.911 139 Q HN 0.296 nan 8.270 nan 0.000 0.417 140 F N -0.332 119.563 119.950 -0.091 0.000 2.146 140 F HA -0.165 4.374 4.527 0.020 0.000 0.298 140 F C 1.839 177.577 175.800 -0.104 0.000 1.096 140 F CA 0.835 58.781 58.000 -0.091 0.000 1.275 140 F CB -0.049 38.877 39.000 -0.124 0.000 1.008 140 F HN -0.132 nan 8.300 nan 0.000 0.480 141 V N 0.876 120.870 119.914 0.133 0.000 2.295 141 V HA -0.327 3.809 4.120 0.027 0.000 0.246 141 V C 2.289 178.429 176.094 0.075 0.000 1.049 141 V CA 2.281 64.636 62.300 0.091 0.000 1.024 141 V CB -0.697 31.253 31.823 0.211 0.000 0.648 141 V HN 0.285 nan 8.190 nan 0.000 0.447 142 K N 0.322 120.741 120.400 0.032 0.000 2.097 142 K HA -0.121 4.215 4.320 0.027 0.000 0.206 142 K C 2.288 178.877 176.600 -0.018 0.000 1.049 142 K CA 1.449 57.746 56.287 0.016 0.000 0.933 142 K CB -0.432 32.064 32.500 -0.007 0.000 0.717 142 K HN 0.476 nan 8.250 nan 0.000 0.442 143 A N 1.131 123.901 122.820 -0.082 0.000 1.972 143 A HA -0.140 4.196 4.320 0.027 0.000 0.219 143 A C 2.026 179.546 177.584 -0.108 0.000 1.169 143 A CA 1.324 53.286 52.037 -0.125 0.000 0.635 143 A CB -0.294 18.582 19.000 -0.206 0.000 0.810 143 A HN 0.129 nan 8.150 nan 0.000 0.446 144 M N -0.350 119.193 119.600 -0.095 0.000 2.394 144 M HA -0.013 4.483 4.480 0.027 0.000 0.264 144 M C 1.678 178.092 176.300 0.190 0.000 1.073 144 M CA 1.085 56.459 55.300 0.124 0.000 1.111 144 M CB -1.039 31.735 32.600 0.291 0.000 1.401 144 M HN 0.404 nan 8.290 nan 0.000 0.448 145 K N -0.136 120.334 120.400 0.116 0.000 2.147 145 K HA -0.064 4.272 4.320 0.027 0.000 0.205 145 K C 2.078 178.697 176.600 0.032 0.000 1.049 145 K CA 1.204 57.550 56.287 0.097 0.000 0.936 145 K CB -0.418 32.127 32.500 0.076 0.000 0.722 145 K HN 0.436 nan 8.250 nan 0.000 0.446 146 G N 2.426 111.217 108.800 -0.015 0.000 2.604 146 G HA2 -0.210 3.766 3.960 0.027 0.000 0.216 146 G HA3 -0.210 3.766 3.960 0.027 0.000 0.216 146 G C -0.721 174.098 174.900 -0.136 0.000 1.265 146 G CA 0.742 45.802 45.100 -0.066 0.000 0.804 146 G HN 0.266 nan 8.290 nan 0.000 0.579 147 P HA 0.089 nan 4.420 nan 0.000 0.225 147 P C -0.147 176.755 177.300 -0.664 0.000 1.156 147 P CA 0.710 63.472 63.100 -0.563 0.000 0.787 147 P CB 0.079 31.228 31.700 -0.918 0.000 0.802 148 F N 0.817 120.772 119.950 0.009 0.000 2.584 148 F HA 0.348 4.891 4.527 0.026 0.000 0.328 148 F C -1.479 174.329 175.800 0.013 0.000 1.407 148 F CA -2.091 55.917 58.000 0.013 0.000 1.145 148 F CB 1.037 40.053 39.000 0.028 0.000 1.440 148 F HN -0.161 nan 8.300 nan 0.000 0.580 149 P HA -0.151 nan 4.420 nan 0.000 0.221 149 P C 0.506 177.852 177.300 0.077 0.000 1.145 149 P CA 1.412 64.560 63.100 0.080 0.000 0.795 149 P CB 0.362 32.085 31.700 0.039 0.000 0.775 150 N N -0.651 118.097 118.700 0.081 0.000 2.270 150 N HA 0.071 4.827 4.740 0.027 0.000 0.198 150 N C 0.084 175.596 175.510 0.003 0.000 1.117 150 N CA 0.043 53.119 53.050 0.043 0.000 0.845 150 N CB 0.816 39.327 38.487 0.040 0.000 0.980 150 N HN 0.063 nan 8.380 nan 0.000 0.486 151 V N 1.741 121.647 119.914 -0.013 0.000 2.546 151 V HA 0.170 4.306 4.120 0.027 0.000 0.284 151 V C 0.012 175.958 176.094 -0.245 0.000 1.050 151 V CA -0.202 61.992 62.300 -0.177 0.000 0.981 151 V CB 1.191 32.846 31.823 -0.279 0.000 0.990 151 V HN 0.039 nan 8.190 nan 0.000 0.474 152 K N 4.537 124.741 120.400 -0.327 0.000 2.316 152 K HA 0.673 5.009 4.320 0.027 0.000 0.251 152 K C -1.238 175.105 176.600 -0.429 0.000 0.934 152 K CA -0.191 55.941 56.287 -0.260 0.000 0.802 152 K CB 1.889 34.329 32.500 -0.100 0.000 1.171 152 K HN 0.392 nan 8.250 nan 0.000 0.426 153 F N 0.643 120.574 119.950 -0.032 0.000 2.458 153 F HA 0.487 5.027 4.527 0.021 0.000 0.330 153 F C -0.137 175.554 175.800 -0.182 0.000 1.082 153 F CA -1.090 56.862 58.000 -0.079 0.000 0.995 153 F CB 1.679 40.681 39.000 0.002 0.000 1.170 153 F HN 0.031 nan 8.300 nan 0.000 0.478 154 V N 4.143 124.029 119.914 -0.046 0.000 2.289 154 V HA 0.280 4.416 4.120 0.027 0.000 0.272 154 V C -2.303 173.662 176.094 -0.215 0.000 1.026 154 V CA -1.810 60.357 62.300 -0.221 0.000 0.807 154 V CB 0.813 32.397 31.823 -0.398 0.000 1.044 154 V HN 0.465 nan 8.190 nan 0.000 0.443 155 P HA 0.260 nan 4.420 nan 0.000 0.275 155 P C -0.264 176.801 177.300 -0.393 0.000 1.227 155 P CA 0.182 62.988 63.100 -0.490 0.000 0.781 155 P CB 1.238 32.215 31.700 -1.205 0.000 0.906 156 T N 1.342 115.783 114.554 -0.188 0.000 2.861 156 T HA 0.683 5.049 4.350 0.027 0.000 0.287 156 T C -0.286 174.473 174.700 0.097 0.000 1.003 156 T CA -0.177 61.883 62.100 -0.067 0.000 0.977 156 T CB 1.327 70.172 68.868 -0.038 0.000 0.996 156 T HN 0.730 nan 8.240 nan 0.000 0.448 157 G N 0.767 109.609 108.800 0.070 0.000 3.220 157 G HA2 0.420 4.396 3.960 0.027 0.000 0.636 157 G HA3 0.420 4.396 3.960 0.027 0.000 0.636 157 G C 0.661 175.616 174.900 0.093 0.000 1.226 157 G CA -0.002 45.183 45.100 0.142 0.000 1.177 157 G HN 1.490 nan 8.290 nan 0.000 0.527 158 G N -0.561 108.302 108.800 0.105 0.000 2.189 158 G HA2 -0.052 3.924 3.960 0.027 0.000 0.267 158 G HA3 -0.052 3.924 3.960 0.027 0.000 0.267 158 G C 0.839 175.857 174.900 0.196 0.000 0.975 158 G CA 0.794 45.978 45.100 0.140 0.000 0.644 158 G HN 1.939 nan 8.290 nan 0.000 0.537 159 V N 1.821 121.819 119.914 0.140 0.000 2.540 159 V HA 0.441 4.577 4.120 0.027 0.000 0.297 159 V C 0.598 176.871 176.094 0.298 0.000 1.024 159 V CA 0.713 63.128 62.300 0.192 0.000 1.105 159 V CB 0.615 32.409 31.823 -0.047 0.000 0.938 159 V HN 0.893 nan 8.190 nan 0.000 0.482 160 N N 3.604 122.543 118.700 0.398 0.000 3.316 160 N HA 0.409 5.165 4.740 0.027 0.000 0.300 160 N C 0.241 175.916 175.510 0.275 0.000 1.567 160 N CA -0.954 52.364 53.050 0.447 0.000 0.821 160 N CB 0.926 39.574 38.487 0.268 0.000 1.748 160 N HN 0.190 nan 8.380 nan 0.000 0.603 161 L N -0.419 120.787 121.223 -0.029 0.000 2.131 161 L HA -0.062 4.294 4.340 0.027 0.000 0.210 161 L C 0.773 177.608 176.870 -0.059 0.000 1.092 161 L CA 1.400 56.079 54.840 -0.269 0.000 0.759 161 L CB -0.368 41.483 42.059 -0.347 0.000 0.903 161 L HN 0.581 nan 8.230 nan 0.000 0.435 162 D N -0.176 120.236 120.400 0.020 0.000 2.249 162 D HA -0.096 4.560 4.640 0.027 0.000 0.205 162 D C 1.274 177.617 176.300 0.072 0.000 0.962 162 D CA 1.096 55.117 54.000 0.035 0.000 0.860 162 D CB -0.071 40.748 40.800 0.033 0.000 0.955 162 D HN 0.511 nan 8.370 nan 0.000 0.505 163 N N 0.182 118.965 118.700 0.138 0.000 2.184 163 N HA -0.074 4.682 4.740 0.027 0.000 0.206 163 N C 1.460 177.156 175.510 0.310 0.000 1.151 163 N CA -0.050 53.094 53.050 0.156 0.000 0.878 163 N CB -0.204 38.352 38.487 0.116 0.000 1.014 163 N HN -0.047 nan 8.380 nan 0.000 0.512 164 V N 0.494 120.628 119.914 0.368 0.000 2.392 164 V HA -0.265 3.870 4.120 0.027 0.000 0.249 164 V C 1.819 178.219 176.094 0.511 0.000 1.059 164 V CA 1.910 64.510 62.300 0.500 0.000 1.051 164 V CB -0.756 31.366 31.823 0.499 0.000 0.658 164 V HN 0.543 nan 8.190 nan 0.000 0.455 165 c N 0.447 119.246 118.600 0.333 0.000 2.440 165 c HA -0.064 4.522 4.570 0.027 0.000 0.278 165 c C 2.473 176.710 174.090 0.245 0.000 1.295 165 c CA 0.934 57.440 56.329 0.295 0.000 1.738 165 c CB -1.221 41.384 42.510 0.159 0.000 1.987 165 c HN 0.700 nan 8.230 nan 0.000 0.492 166 E N -0.254 120.027 120.200 0.135 0.000 2.085 166 E HA -0.266 4.100 4.350 0.027 0.000 0.194 166 E C 1.936 178.543 176.600 0.012 0.000 0.994 166 E CA 1.544 57.947 56.400 0.007 0.000 0.801 166 E CB -0.304 29.306 29.700 -0.149 0.000 0.743 166 E HN 0.800 nan 8.360 nan 0.000 0.453 167 W N 0.376 121.705 121.300 0.049 0.000 2.335 167 W HA -0.135 4.539 4.660 0.024 0.000 0.311 167 W C 2.096 178.555 176.519 -0.101 0.000 1.213 167 W CA 0.642 57.951 57.345 -0.059 0.000 1.274 167 W CB -0.456 28.917 29.460 -0.145 0.000 1.148 167 W HN -0.007 nan 8.180 nan 0.000 0.498 168 F N 0.404 120.539 119.950 0.308 0.000 2.186 168 F HA -0.153 4.391 4.527 0.029 0.000 0.299 168 F C 2.249 178.132 175.800 0.139 0.000 1.090 168 F CA 1.344 59.463 58.000 0.199 0.000 1.307 168 F CB -0.536 38.558 39.000 0.157 0.000 1.019 168 F HN -0.261 nan 8.300 nan 0.000 0.489 169 K N 0.058 120.617 120.400 0.264 0.000 2.152 169 K HA -0.153 4.183 4.320 0.027 0.000 0.206 169 K C 2.170 178.837 176.600 0.111 0.000 1.048 169 K CA 1.179 57.556 56.287 0.150 0.000 0.933 169 K CB -0.433 32.121 32.500 0.091 0.000 0.721 169 K HN 0.250 nan 8.250 nan 0.000 0.447 170 A N 0.283 123.164 122.820 0.102 0.000 2.119 170 A HA 0.067 4.403 4.320 0.027 0.000 0.217 170 A C 1.399 179.058 177.584 0.126 0.000 1.153 170 A CA 1.310 53.396 52.037 0.082 0.000 0.692 170 A CB -0.147 18.884 19.000 0.050 0.000 0.799 170 A HN 0.443 nan 8.150 nan 0.000 0.458 171 G N -1.226 107.667 108.800 0.154 0.000 2.141 171 G HA2 -0.011 3.965 3.960 0.027 0.000 0.164 171 G HA3 -0.011 3.965 3.960 0.027 0.000 0.164 171 G C 0.255 175.253 174.900 0.163 0.000 1.009 171 G CA 0.172 45.368 45.100 0.160 0.000 0.677 171 G HN 1.616 nan 8.290 nan 0.000 0.508 172 V N -0.929 119.053 119.914 0.115 0.000 2.924 172 V HA 0.630 4.766 4.120 0.027 0.000 0.305 172 V C 1.733 177.837 176.094 0.017 0.000 1.073 172 V CA -0.157 62.158 62.300 0.024 0.000 1.098 172 V CB 1.605 33.333 31.823 -0.158 0.000 1.000 172 V HN 0.247 nan 8.190 nan 0.000 0.484 173 L N 2.418 123.647 121.223 0.011 0.000 2.095 173 L HA 0.394 4.750 4.340 0.027 0.000 0.204 173 L C 0.920 177.870 176.870 0.133 0.000 1.080 173 L CA 1.926 56.804 54.840 0.064 0.000 0.759 173 L CB 0.161 42.208 42.059 -0.020 0.000 0.914 173 L HN 1.050 nan 8.230 nan 0.000 0.439 174 A N -1.160 121.644 122.820 -0.027 0.000 2.568 174 A HA 0.563 4.899 4.320 0.027 0.000 0.291 174 A C -1.215 176.267 177.584 -0.171 0.000 1.159 174 A CA 0.010 52.097 52.037 0.083 0.000 0.679 174 A CB 1.396 20.485 19.000 0.148 0.000 1.285 174 A HN -0.007 nan 8.150 nan 0.000 0.428 175 V N -1.956 117.925 119.914 -0.054 0.000 2.769 175 V HA 0.931 5.067 4.120 0.027 0.000 0.312 175 V C 0.171 176.203 176.094 -0.105 0.000 1.061 175 V CA -0.088 62.090 62.300 -0.203 0.000 0.931 175 V CB 1.455 33.152 31.823 -0.211 0.000 1.010 175 V HN 1.755 nan 8.190 nan 0.000 0.433 176 G N 2.102 110.804 108.800 -0.163 0.000 2.370 176 G HA2 0.599 4.574 3.960 0.027 0.000 0.317 176 G HA3 0.599 4.574 3.960 0.027 0.000 0.317 176 G C -0.914 173.910 174.900 -0.126 0.000 1.162 176 G CA -0.570 44.473 45.100 -0.096 0.000 0.922 176 G HN 1.013 nan 8.290 nan 0.000 0.454 177 V N 2.851 122.683 119.914 -0.137 0.000 2.409 177 V HA 0.680 4.816 4.120 0.027 0.000 0.291 177 V C 0.921 176.931 176.094 -0.140 0.000 1.020 177 V CA 0.110 62.290 62.300 -0.199 0.000 0.848 177 V CB 1.037 32.577 31.823 -0.472 0.000 0.990 177 V HN 0.831 nan 8.190 nan 0.000 0.430 178 G N 2.774 111.526 108.800 -0.079 0.000 2.992 178 G HA2 0.103 4.079 3.960 0.027 0.000 0.201 178 G HA3 0.103 4.079 3.960 0.027 0.000 0.201 178 G C 1.548 176.435 174.900 -0.023 0.000 2.057 178 G CA 0.763 45.840 45.100 -0.038 0.000 0.800 178 G HN 0.770 nan 8.290 nan 0.000 0.700 179 S N 0.877 116.586 115.700 0.015 0.000 2.383 179 S HA -0.037 4.449 4.470 0.027 0.000 0.229 179 S C 2.507 177.142 174.600 0.058 0.000 1.030 179 S CA 1.901 60.122 58.200 0.035 0.000 1.002 179 S CB -0.659 62.569 63.200 0.047 0.000 0.829 179 S HN 0.867 nan 8.310 nan 0.000 0.467 180 A N 0.999 123.867 122.820 0.080 0.000 2.076 180 A HA 0.163 4.499 4.320 0.027 0.000 0.220 180 A C 2.252 179.950 177.584 0.190 0.000 1.160 180 A CA 1.360 53.501 52.037 0.173 0.000 0.653 180 A CB -0.544 18.637 19.000 0.300 0.000 0.801 180 A HN 0.604 nan 8.150 nan 0.000 0.455 181 L N -1.775 119.460 121.223 0.019 0.000 2.349 181 L HA 0.093 4.449 4.340 0.027 0.000 0.200 181 L C 2.079 178.964 176.870 0.025 0.000 1.064 181 L CA 0.638 55.467 54.840 -0.019 0.000 0.821 181 L CB 0.282 42.201 42.059 -0.233 0.000 1.027 181 L HN 0.190 nan 8.230 nan 0.000 0.476 182 V N -0.168 119.749 119.914 0.004 0.000 3.174 182 V HA -0.014 4.122 4.120 0.027 0.000 0.254 182 V C 1.003 177.111 176.094 0.023 0.000 1.120 182 V CA 0.418 62.724 62.300 0.009 0.000 1.114 182 V CB 0.042 31.862 31.823 -0.006 0.000 0.756 182 V HN 0.189 nan 8.190 nan 0.000 0.467 183 K N -0.035 120.385 120.400 0.034 0.000 2.185 183 K HA 0.512 4.848 4.320 0.027 0.000 0.271 183 K C 0.413 177.036 176.600 0.039 0.000 1.013 183 K CA 0.927 57.235 56.287 0.035 0.000 0.943 183 K CB 0.932 33.455 32.500 0.038 0.000 0.998 183 K HN 0.354 nan 8.250 nan 0.000 0.468 184 G N 0.705 109.524 108.800 0.032 0.000 2.409 184 G HA2 -0.177 3.799 3.960 0.027 0.000 0.421 184 G HA3 -0.177 3.799 3.960 0.027 0.000 0.421 184 G C -0.619 174.297 174.900 0.026 0.000 1.259 184 G CA -0.496 44.623 45.100 0.032 0.000 1.011 184 G HN 0.715 nan 8.290 nan 0.000 0.497 185 T N -0.631 113.939 114.554 0.026 0.000 2.899 185 T HA 0.620 4.986 4.350 0.027 0.000 0.284 185 T C -1.041 173.675 174.700 0.026 0.000 1.004 185 T CA -0.580 61.534 62.100 0.023 0.000 1.043 185 T CB 1.704 70.585 68.868 0.021 0.000 1.013 185 T HN 0.336 nan 8.240 nan 0.000 0.518 186 P HA -0.273 nan 4.420 nan 0.000 0.222 186 P C 0.962 178.280 177.300 0.030 0.000 1.159 186 P CA 2.060 65.176 63.100 0.027 0.000 0.920 186 P CB -0.198 31.517 31.700 0.025 0.000 0.793 187 D N -0.819 119.598 120.400 0.027 0.000 2.117 187 D HA -0.178 4.478 4.640 0.027 0.000 0.197 187 D C 1.714 178.034 176.300 0.032 0.000 0.987 187 D CA 1.077 55.094 54.000 0.027 0.000 0.829 187 D CB -0.957 39.857 40.800 0.023 0.000 0.961 187 D HN 0.319 nan 8.370 nan 0.000 0.460 188 E N 0.434 120.654 120.200 0.034 0.000 2.106 188 E HA -0.103 4.263 4.350 0.027 0.000 0.192 188 E C 2.288 178.920 176.600 0.053 0.000 0.984 188 E CA 0.622 57.047 56.400 0.041 0.000 0.806 188 E CB 0.045 29.768 29.700 0.040 0.000 0.750 188 E HN 0.169 nan 8.360 nan 0.000 0.458 189 V N 1.415 121.359 119.914 0.049 0.000 2.307 189 V HA -0.254 3.882 4.120 0.027 0.000 0.245 189 V C 2.478 178.607 176.094 0.058 0.000 1.045 189 V CA 1.853 64.186 62.300 0.055 0.000 1.024 189 V CB -0.509 31.338 31.823 0.041 0.000 0.651 189 V HN 0.217 nan 8.190 nan 0.000 0.449 190 R N -0.078 120.449 120.500 0.046 0.000 2.091 190 R HA -0.203 4.153 4.340 0.027 0.000 0.238 190 R C 2.292 178.620 176.300 0.046 0.000 1.136 190 R CA 1.807 57.930 56.100 0.040 0.000 0.959 190 R CB -0.152 30.166 30.300 0.030 0.000 0.856 190 R HN 0.488 nan 8.270 nan 0.000 0.437 191 E N 0.817 121.046 120.200 0.049 0.000 2.047 191 E HA -0.154 4.212 4.350 0.027 0.000 0.191 191 E C 1.932 178.579 176.600 0.078 0.000 0.987 191 E CA 1.251 57.682 56.400 0.051 0.000 0.799 191 E CB -0.106 29.619 29.700 0.041 0.000 0.752 191 E HN 0.405 nan 8.360 nan 0.000 0.449 192 K N 0.747 121.210 120.400 0.106 0.000 2.097 192 K HA -0.057 4.279 4.320 0.027 0.000 0.206 192 K C 2.188 178.956 176.600 0.280 0.000 1.049 192 K CA 1.008 57.405 56.287 0.183 0.000 0.933 192 K CB -0.172 32.457 32.500 0.214 0.000 0.717 192 K HN 0.040 nan 8.250 nan 0.000 0.442 193 A N 2.295 125.228 122.820 0.188 0.000 1.892 193 A HA -0.276 4.060 4.320 0.027 0.000 0.218 193 A C 1.959 179.638 177.584 0.158 0.000 1.188 193 A CA 1.929 54.061 52.037 0.159 0.000 0.631 193 A CB -0.426 18.617 19.000 0.073 0.000 0.822 193 A HN 0.248 nan 8.150 nan 0.000 0.447 194 K N -0.472 119.989 120.400 0.102 0.000 2.026 194 K HA -0.060 4.276 4.320 0.027 0.000 0.208 194 K C 2.365 179.011 176.600 0.077 0.000 1.048 194 K CA 1.195 57.524 56.287 0.069 0.000 0.929 194 K CB -0.390 32.133 32.500 0.038 0.000 0.713 194 K HN 0.454 nan 8.250 nan 0.000 0.439 195 A N 1.004 123.869 122.820 0.074 0.000 1.883 195 A HA -0.166 4.169 4.320 0.027 0.000 0.217 195 A C 2.023 179.598 177.584 -0.014 0.000 1.186 195 A CA 1.375 53.415 52.037 0.005 0.000 0.624 195 A CB -0.833 18.140 19.000 -0.045 0.000 0.822 195 A HN 0.213 nan 8.150 nan 0.000 0.444 196 F N -0.158 119.819 119.950 0.045 0.000 2.134 196 F HA -0.177 4.366 4.527 0.027 0.000 0.299 196 F C 2.478 178.309 175.800 0.052 0.000 1.097 196 F CA 1.693 59.730 58.000 0.061 0.000 1.264 196 F CB -0.375 38.670 39.000 0.075 0.000 1.001 196 F HN 0.038 nan 8.300 nan 0.000 0.479 197 V N -0.221 119.828 119.914 0.224 0.000 2.343 197 V HA -0.311 3.825 4.120 0.027 0.000 0.247 197 V C 2.305 178.440 176.094 0.068 0.000 1.051 197 V CA 2.247 64.626 62.300 0.131 0.000 1.036 197 V CB -0.586 31.296 31.823 0.098 0.000 0.654 197 V HN 0.364 nan 8.190 nan 0.000 0.451 198 E N 0.209 120.437 120.200 0.046 0.000 2.047 198 E HA -0.289 4.077 4.350 0.027 0.000 0.191 198 E C 2.249 178.847 176.600 -0.002 0.000 0.987 198 E CA 1.491 57.898 56.400 0.012 0.000 0.799 198 E CB -0.032 29.670 29.700 0.002 0.000 0.752 198 E HN 0.443 nan 8.360 nan 0.000 0.449 199 K N 0.805 121.198 120.400 -0.012 0.000 2.063 199 K HA -0.134 4.202 4.320 0.027 0.000 0.208 199 K C 1.919 178.522 176.600 0.005 0.000 1.048 199 K CA 1.337 57.610 56.287 -0.024 0.000 0.928 199 K CB -0.272 32.174 32.500 -0.090 0.000 0.713 199 K HN 0.180 nan 8.250 nan 0.000 0.442 200 I N 0.085 120.673 120.570 0.030 0.000 2.202 200 I HA -0.253 3.933 4.170 0.027 0.000 0.242 200 I C 2.369 178.420 176.117 -0.111 0.000 1.091 200 I CA 1.174 62.448 61.300 -0.043 0.000 1.368 200 I CB -0.198 37.789 38.000 -0.022 0.000 1.058 200 I HN 0.136 nan 8.210 nan 0.000 0.410 201 R N 0.630 121.095 120.500 -0.059 0.000 2.083 201 R HA -0.141 4.215 4.340 0.027 0.000 0.237 201 R C 2.361 178.630 176.300 -0.053 0.000 1.137 201 R CA 1.560 57.624 56.100 -0.060 0.000 0.951 201 R CB -0.942 29.340 30.300 -0.030 0.000 0.851 201 R HN 0.450 nan 8.270 nan 0.000 0.434 202 G N 0.705 109.485 108.800 -0.034 0.000 2.537 202 G HA2 -0.235 3.741 3.960 0.027 0.000 0.220 202 G HA3 -0.235 3.741 3.960 0.027 0.000 0.220 202 G C 0.670 175.556 174.900 -0.023 0.000 1.111 202 G CA 1.026 46.111 45.100 -0.024 0.000 0.748 202 G HN 0.508 nan 8.290 nan 0.000 0.564 203 c N 0.000 118.576 118.600 -0.040 0.000 2.653 203 c HA 0.000 4.586 4.570 0.027 0.000 0.325 203 c CA 0.000 56.309 56.329 -0.033 0.000 1.963 203 c CB 0.000 42.520 42.510 0.017 0.000 2.134 203 c HN 0.000 nan 8.230 nan 0.000 0.568