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 3hgq_1_D DATA FIRST_RESID 27 DATA SEQUENCE TSGDYWLPTT XSLYQKELTD QIVSLHYSDI LRYFETSHYK EDVILESXKT DATA SEQUENCE XCLNGSLVAT HPYLLIDHYX PKSLITRDVP AHLAENSGKF SVLRDLINLV DATA SEQUENCE QEYETETAIV CRPGRTXDLL EALLLGNKVH IKRYDGHSIK XXXXXXDFSC DATA SEQUENCE TVHLFSSEGI NFTKYPIKSK ARFDXLICLD TTVDTSQKDI QYLLQYKXXX DATA SEQUENCE XXXERYAPIV RLVAINSIDH CRLFFGKKFD KNSREYLENV TAAXVILRDR DATA SEQUENCE LGTLPPDLRP IYSQKLHYLV EWLENPTVPW PLPDIYPLKQ YTSXDVERSL DATA SEQUENCE LT 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 27 T HA 0.000 nan 4.350 nan 0.000 0.228 27 T C 0.000 174.895 174.700 0.324 0.000 1.109 27 T CA 0.000 62.307 62.100 0.345 0.000 1.349 27 T CB 0.000 69.145 68.868 0.462 0.000 0.612 28 S N 0.103 115.929 115.700 0.210 0.000 2.593 28 S HA 0.416 4.886 4.470 -0.000 0.000 0.217 28 S C 1.677 176.167 174.600 -0.184 0.000 0.966 28 S CA 0.668 58.856 58.200 -0.020 0.000 0.914 28 S CB -0.191 62.955 63.200 -0.090 0.000 0.776 28 S HN 2.061 nan 8.310 nan 0.000 0.523 29 G N 1.351 109.962 108.800 -0.315 0.000 2.179 29 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.257 29 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.257 29 G C -0.303 174.138 174.900 -0.765 0.000 1.010 29 G CA 0.321 45.154 45.100 -0.443 0.000 0.736 29 G HN 0.619 nan 8.290 nan 0.000 0.513 30 D N -0.579 119.117 120.400 -1.174 0.000 2.381 30 D HA 0.460 5.100 4.640 -0.000 0.000 0.245 30 D C -0.483 175.353 176.300 -0.774 0.000 1.297 30 D CA -0.463 53.077 54.000 -0.767 0.000 0.931 30 D CB 0.284 40.846 40.800 -0.396 0.000 1.334 30 D HN 0.166 nan 8.370 nan 0.000 0.535 31 Y N 0.961 120.994 120.300 -0.445 0.000 2.528 31 Y HA 0.617 5.167 4.550 -0.000 0.000 0.335 31 Y C 0.413 176.050 175.900 -0.438 0.000 1.093 31 Y CA -1.225 56.461 58.100 -0.690 0.000 1.134 31 Y CB 0.817 38.181 38.460 -1.828 0.000 1.253 31 Y HN 0.163 nan 8.280 nan 0.000 0.478 32 W N 2.665 123.767 121.300 -0.331 0.000 2.512 32 W HA 0.675 5.335 4.660 0.000 0.000 0.335 32 W C -2.137 174.381 176.519 -0.003 0.000 1.088 32 W CA -2.125 55.116 57.345 -0.172 0.000 1.236 32 W CB 1.089 30.469 29.460 -0.134 0.000 1.307 32 W HN 0.479 nan 8.180 nan 0.000 0.567 33 L N 6.214 127.351 121.223 -0.143 0.000 2.366 33 L HA 0.499 4.839 4.340 -0.000 0.000 0.266 33 L C -2.484 174.172 176.870 -0.357 0.000 1.010 33 L CA -2.496 52.242 54.840 -0.169 0.000 0.879 33 L CB 0.785 42.881 42.059 0.062 0.000 1.228 33 L HN 0.106 nan 8.230 nan 0.000 0.439 34 P HA 0.262 nan 4.420 nan 0.000 0.267 34 P C -0.842 176.288 177.300 -0.282 0.000 1.200 34 P CA 0.103 62.779 63.100 -0.707 0.000 0.772 34 P CB 0.631 31.741 31.700 -0.983 0.000 0.855 35 T N -1.573 112.846 114.554 -0.224 0.000 2.903 35 T HA 0.613 4.963 4.350 -0.000 0.000 0.299 35 T C 0.061 174.667 174.700 -0.156 0.000 1.093 35 T CA -0.663 61.361 62.100 -0.126 0.000 1.002 35 T CB 0.981 69.839 68.868 -0.016 0.000 1.127 35 T HN 0.407 nan 8.240 nan 0.000 0.488 39 L N 1.356 122.569 121.223 -0.018 0.000 2.043 39 L HA -0.009 4.331 4.340 -0.000 0.000 0.212 39 L C 2.020 178.916 176.870 0.043 0.000 1.075 39 L CA 2.430 57.271 54.840 0.003 0.000 0.752 39 L CB -1.307 40.757 42.059 0.008 0.000 0.891 39 L HN 0.911 nan 8.230 nan 0.000 0.432 40 Y N 0.358 120.596 120.300 -0.104 0.000 2.181 40 Y HA -0.235 4.315 4.550 0.000 0.000 0.288 40 Y C 2.611 178.438 175.900 -0.121 0.000 1.146 40 Y CA 2.079 60.110 58.100 -0.114 0.000 1.164 40 Y CB -0.574 37.798 38.460 -0.147 0.000 0.982 40 Y HN 0.419 nan 8.280 nan 0.000 0.515 41 Q N 0.039 119.684 119.800 -0.259 0.000 2.124 41 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 41 Q C 2.179 178.050 176.000 -0.215 0.000 0.977 41 Q CA 1.925 57.528 55.803 -0.332 0.000 0.850 41 Q CB -0.072 28.517 28.738 -0.249 0.000 0.901 41 Q HN 0.482 nan 8.270 nan 0.000 0.429 42 K N 0.383 120.707 120.400 -0.126 0.000 1.985 42 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 42 K C 2.029 178.584 176.600 -0.074 0.000 1.047 42 K CA 1.365 57.603 56.287 -0.081 0.000 0.932 42 K CB -0.107 32.364 32.500 -0.049 0.000 0.716 42 K HN -0.002 nan 8.250 nan 0.000 0.439 43 E N 1.332 121.503 120.200 -0.049 0.000 2.204 43 E HA -0.075 4.274 4.350 -0.000 0.000 0.194 43 E C 1.780 178.351 176.600 -0.048 0.000 0.989 43 E CA 0.670 57.058 56.400 -0.020 0.000 0.824 43 E CB -0.126 29.593 29.700 0.033 0.000 0.756 43 E HN 0.190 nan 8.360 nan 0.000 0.477 44 L N -0.205 120.930 121.223 -0.146 0.000 1.994 44 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 44 L C 2.246 179.047 176.870 -0.115 0.000 1.071 44 L CA 1.879 56.604 54.840 -0.191 0.000 0.745 44 L CB -0.714 41.091 42.059 -0.424 0.000 0.892 44 L HN 0.238 nan 8.230 nan 0.000 0.431 45 T N -1.146 113.338 114.554 -0.117 0.000 2.684 45 T HA -0.265 4.085 4.350 -0.000 0.000 0.267 45 T C 1.458 176.136 174.700 -0.037 0.000 1.036 45 T CA 1.814 63.870 62.100 -0.072 0.000 1.148 45 T CB -0.376 68.451 68.868 -0.068 0.000 0.863 45 T HN 0.356 nan 8.240 nan 0.000 0.436 46 D N 0.719 121.099 120.400 -0.033 0.000 2.158 46 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 46 D C 2.280 178.585 176.300 0.008 0.000 0.995 46 D CA 1.403 55.397 54.000 -0.010 0.000 0.846 46 D CB -0.127 40.665 40.800 -0.012 0.000 0.941 46 D HN 0.456 nan 8.370 nan 0.000 0.456 47 Q N -0.437 119.364 119.800 0.002 0.000 2.046 47 Q HA -0.061 4.279 4.340 -0.000 0.000 0.200 47 Q C 2.559 178.586 176.000 0.045 0.000 0.975 47 Q CA 1.058 56.872 55.803 0.018 0.000 0.836 47 Q CB -0.054 28.690 28.738 0.010 0.000 0.896 47 Q HN 0.416 nan 8.270 nan 0.000 0.428 48 I N 0.234 120.827 120.570 0.038 0.000 2.194 48 I HA -0.313 3.857 4.170 -0.000 0.000 0.246 48 I C 2.174 178.384 176.117 0.156 0.000 1.093 48 I CA 1.032 62.387 61.300 0.092 0.000 1.355 48 I CB -0.366 37.652 38.000 0.030 0.000 1.046 48 I HN 0.086 nan 8.210 nan 0.000 0.413 49 V N -0.140 119.823 119.914 0.082 0.000 2.307 49 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 49 V C 2.508 178.699 176.094 0.162 0.000 1.045 49 V CA 2.085 64.442 62.300 0.095 0.000 1.024 49 V CB -0.605 31.246 31.823 0.048 0.000 0.651 49 V HN 0.355 nan 8.190 nan 0.000 0.449 50 S N -0.099 115.678 115.700 0.128 0.000 2.383 50 S HA -0.206 4.264 4.470 -0.000 0.000 0.229 50 S C 1.878 176.565 174.600 0.144 0.000 1.030 50 S CA 1.669 59.949 58.200 0.132 0.000 1.002 50 S CB -0.422 62.808 63.200 0.049 0.000 0.829 50 S HN 0.400 nan 8.310 nan 0.000 0.467 51 L N 1.388 122.685 121.223 0.123 0.000 2.017 51 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 51 L C 1.686 178.567 176.870 0.018 0.000 1.073 51 L CA 1.806 56.675 54.840 0.048 0.000 0.745 51 L CB -0.466 41.603 42.059 0.015 0.000 0.894 51 L HN 0.441 nan 8.230 nan 0.000 0.432 52 H N -2.179 116.930 119.070 0.065 0.000 2.555 52 H HA -0.053 4.503 4.556 -0.000 0.000 0.283 52 H C 1.306 176.684 175.328 0.083 0.000 1.037 52 H CA 0.317 56.395 56.048 0.051 0.000 1.169 52 H CB -0.055 29.710 29.762 0.005 0.000 1.375 52 H HN 0.425 nan 8.280 nan 0.000 0.582 53 Y N 2.130 122.489 120.300 0.098 0.000 2.002 53 Y HA -0.391 4.159 4.550 -0.000 0.000 0.268 53 Y C 2.815 178.762 175.900 0.077 0.000 1.177 53 Y CA 2.212 60.356 58.100 0.074 0.000 1.111 53 Y CB -0.366 38.119 38.460 0.042 0.000 0.952 53 Y HN 0.137 nan 8.280 nan 0.000 0.491 54 S N -0.297 115.516 115.700 0.188 0.000 2.356 54 S HA -0.210 4.260 4.470 -0.000 0.000 0.223 54 S C 1.749 176.357 174.600 0.014 0.000 1.032 54 S CA 1.756 59.998 58.200 0.071 0.000 1.005 54 S CB -0.673 62.622 63.200 0.158 0.000 0.867 54 S HN 0.652 nan 8.310 nan 0.000 0.449 55 D N 1.214 121.646 120.400 0.053 0.000 2.149 55 D HA -0.074 4.566 4.640 -0.000 0.000 0.198 55 D C 1.824 178.159 176.300 0.058 0.000 0.990 55 D CA 1.144 55.178 54.000 0.056 0.000 0.839 55 D CB -0.389 40.458 40.800 0.079 0.000 0.948 55 D HN 0.496 nan 8.370 nan 0.000 0.460 56 I N 0.335 120.936 120.570 0.051 0.000 2.113 56 I HA -0.249 3.921 4.170 -0.000 0.000 0.238 56 I C 2.443 178.670 176.117 0.183 0.000 1.070 56 I CA 0.737 62.103 61.300 0.111 0.000 1.332 56 I CB -0.290 37.761 38.000 0.086 0.000 1.044 56 I HN -0.017 nan 8.210 nan 0.000 0.402 57 L N 0.220 121.447 121.223 0.007 0.000 2.043 57 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 57 L C 2.772 179.693 176.870 0.084 0.000 1.075 57 L CA 1.326 56.175 54.840 0.015 0.000 0.752 57 L CB -0.606 41.369 42.059 -0.140 0.000 0.891 57 L HN 0.220 nan 8.230 nan 0.000 0.432 58 R N -0.201 120.334 120.500 0.058 0.000 2.070 58 R HA -0.257 4.083 4.340 -0.000 0.000 0.232 58 R C 2.380 178.708 176.300 0.047 0.000 1.138 58 R CA 1.845 57.979 56.100 0.056 0.000 0.936 58 R CB -0.928 29.402 30.300 0.049 0.000 0.839 58 R HN 0.340 nan 8.270 nan 0.000 0.429 59 Y N -0.643 119.591 120.300 -0.110 0.000 2.298 59 Y HA -0.214 4.336 4.550 -0.000 0.000 0.287 59 Y C 1.079 176.763 175.900 -0.360 0.000 1.164 59 Y CA 1.665 59.603 58.100 -0.271 0.000 1.229 59 Y CB -0.031 38.189 38.460 -0.400 0.000 0.977 59 Y HN 0.113 nan 8.280 nan 0.000 0.538 60 F N -0.515 119.392 119.950 -0.071 0.000 2.582 60 F HA 0.109 4.636 4.527 -0.000 0.000 0.290 60 F C 2.219 177.959 175.800 -0.101 0.000 1.115 60 F CA 0.737 58.656 58.000 -0.136 0.000 1.445 60 F CB -0.369 38.605 39.000 -0.043 0.000 1.126 60 F HN 0.026 nan 8.300 nan 0.000 0.574 61 E N 0.478 120.735 120.200 0.095 0.000 1.998 61 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 61 E C 0.923 177.542 176.600 0.032 0.000 0.994 61 E CA 1.526 57.961 56.400 0.058 0.000 0.835 61 E CB -0.259 29.472 29.700 0.051 0.000 0.786 61 E HN 0.165 nan 8.360 nan 0.000 0.467 62 T N 1.124 115.699 114.554 0.034 0.000 4.578 62 T HA 0.101 4.451 4.350 -0.000 0.000 0.236 62 T C 0.223 174.939 174.700 0.025 0.000 1.038 62 T CA -0.027 62.116 62.100 0.072 0.000 1.067 62 T CB -0.673 68.298 68.868 0.172 0.000 1.390 62 T HN 0.235 nan 8.240 nan 0.000 1.076 63 S N 1.841 117.539 115.700 -0.002 0.000 2.579 63 S HA 0.151 4.621 4.470 -0.000 0.000 0.275 63 S C 0.916 175.555 174.600 0.065 0.000 1.345 63 S CA 0.133 58.298 58.200 -0.057 0.000 1.031 63 S CB 0.374 63.555 63.200 -0.031 0.000 0.892 63 S HN 0.926 nan 8.310 nan 0.000 0.529 64 H N 1.132 120.128 119.070 -0.123 0.000 5.017 64 H HA -0.351 4.205 4.556 -0.000 0.000 0.071 64 H C 0.871 176.199 175.328 0.001 0.000 0.562 64 H CA 2.371 58.383 56.048 -0.060 0.000 1.051 64 H CB -1.602 28.149 29.762 -0.018 0.000 0.480 64 H HN 0.890 nan 8.280 nan 0.000 0.749 65 Y N 3.949 124.164 120.300 -0.142 0.000 2.053 65 Y HA -0.175 4.375 4.550 -0.000 0.000 0.277 65 Y C 1.016 176.799 175.900 -0.196 0.000 1.159 65 Y CA 3.279 61.279 58.100 -0.168 0.000 1.125 65 Y CB -0.393 38.038 38.460 -0.048 0.000 0.969 65 Y HN 0.565 nan 8.280 nan 0.000 0.492 66 K N 1.185 121.327 120.400 -0.431 0.000 6.121 66 K HA -0.255 4.065 4.320 -0.000 0.000 0.674 66 K C -0.894 175.352 176.600 -0.589 0.000 2.018 66 K CA 1.227 57.255 56.287 -0.433 0.000 1.539 66 K CB -1.540 30.791 32.500 -0.282 0.000 1.825 66 K HN 0.666 nan 8.250 nan 0.000 0.297 67 E N 2.753 122.672 120.200 -0.468 0.000 2.283 67 E HA 0.163 4.513 4.350 -0.000 0.000 0.271 67 E C -0.241 176.254 176.600 -0.176 0.000 1.031 67 E CA -0.980 55.205 56.400 -0.359 0.000 0.868 67 E CB 0.982 30.530 29.700 -0.252 0.000 1.094 67 E HN 0.471 nan 8.360 nan 0.000 0.401 68 D N 1.232 121.552 120.400 -0.133 0.000 2.117 68 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 68 D C 1.900 178.166 176.300 -0.056 0.000 0.987 68 D CA 0.913 54.864 54.000 -0.081 0.000 0.829 68 D CB -0.088 40.675 40.800 -0.062 0.000 0.961 68 D HN 0.234 nan 8.370 nan 0.000 0.460 69 V N 1.580 121.466 119.914 -0.047 0.000 2.282 69 V HA -0.250 3.870 4.120 -0.000 0.000 0.249 69 V C 2.443 178.522 176.094 -0.025 0.000 1.057 69 V CA 1.113 63.396 62.300 -0.028 0.000 1.032 69 V CB -0.283 31.529 31.823 -0.019 0.000 0.645 69 V HN 0.191 nan 8.190 nan 0.000 0.447 70 I N -0.575 119.977 120.570 -0.029 0.000 2.226 70 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 70 I C 2.371 178.458 176.117 -0.051 0.000 1.100 70 I CA 1.573 62.864 61.300 -0.015 0.000 1.374 70 I CB -1.187 36.822 38.000 0.016 0.000 1.057 70 I HN 0.276 nan 8.210 nan 0.000 0.413 71 L N 0.199 121.393 121.223 -0.048 0.000 1.990 71 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 71 L C 2.612 179.421 176.870 -0.102 0.000 1.072 71 L CA 1.432 56.220 54.840 -0.086 0.000 0.755 71 L CB -0.714 41.315 42.059 -0.049 0.000 0.889 71 L HN 0.207 nan 8.230 nan 0.000 0.432 72 E N -0.059 120.106 120.200 -0.058 0.000 2.160 72 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 72 E C 1.424 178.009 176.600 -0.026 0.000 0.991 72 E CA 0.605 56.982 56.400 -0.038 0.000 0.810 72 E CB -0.267 29.422 29.700 -0.019 0.000 0.742 72 E HN 0.318 nan 8.360 nan 0.000 0.466 79 L N 2.904 124.101 121.223 -0.044 0.000 1.994 79 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 79 L C 1.884 178.749 176.870 -0.009 0.000 1.071 79 L CA 2.435 57.269 54.840 -0.010 0.000 0.745 79 L CB -0.699 41.359 42.059 -0.001 0.000 0.892 79 L HN 0.350 nan 8.230 nan 0.000 0.431 80 N N 0.280 118.968 118.700 -0.019 0.000 2.223 80 N HA -0.118 4.622 4.740 -0.000 0.000 0.185 80 N C 1.790 177.283 175.510 -0.028 0.000 1.016 80 N CA 1.350 54.394 53.050 -0.011 0.000 0.863 80 N CB -0.848 37.644 38.487 0.007 0.000 0.983 80 N HN 0.578 nan 8.380 nan 0.000 0.429 81 G N 0.218 108.993 108.800 -0.043 0.000 2.421 81 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 81 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 81 G C 1.802 176.690 174.900 -0.020 0.000 1.171 81 G CA 0.965 46.040 45.100 -0.041 0.000 0.775 81 G HN 0.280 nan 8.290 nan 0.000 0.543 82 S N 0.487 116.187 115.700 -0.000 0.000 2.359 82 S HA -0.066 4.404 4.470 -0.000 0.000 0.224 82 S C 2.347 176.961 174.600 0.024 0.000 1.035 82 S CA 1.073 59.288 58.200 0.025 0.000 1.018 82 S CB -0.303 62.921 63.200 0.040 0.000 0.876 82 S HN 0.334 nan 8.310 nan 0.000 0.448 83 L N 0.986 122.219 121.223 0.017 0.000 1.989 83 L HA -0.132 4.208 4.340 -0.000 0.000 0.211 83 L C 2.376 179.244 176.870 -0.004 0.000 1.071 83 L CA 1.115 55.968 54.840 0.023 0.000 0.749 83 L CB -0.919 41.153 42.059 0.022 0.000 0.890 83 L HN 0.190 nan 8.230 nan 0.000 0.431 84 V N 0.194 120.078 119.914 -0.048 0.000 2.392 84 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 84 V C 2.758 178.781 176.094 -0.119 0.000 1.059 84 V CA 1.776 64.004 62.300 -0.120 0.000 1.051 84 V CB -1.044 30.683 31.823 -0.159 0.000 0.658 84 V HN 0.515 nan 8.190 nan 0.000 0.455 85 A N 0.210 122.995 122.820 -0.059 0.000 1.978 85 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 85 A C 2.479 180.058 177.584 -0.008 0.000 1.170 85 A CA 2.595 54.612 52.037 -0.034 0.000 0.636 85 A CB -0.660 18.346 19.000 0.009 0.000 0.810 85 A HN 0.632 nan 8.150 nan 0.000 0.448 86 T N -4.726 109.847 114.554 0.031 0.000 3.039 86 T HA 0.234 4.584 4.350 -0.000 0.000 0.250 86 T C 0.370 175.105 174.700 0.058 0.000 1.052 86 T CA 0.986 63.160 62.100 0.123 0.000 1.125 86 T CB -0.078 68.910 68.868 0.200 0.000 0.908 86 T HN 0.567 nan 8.240 nan 0.000 0.473 87 H N -0.501 118.483 119.070 -0.144 0.000 3.153 87 H HA 0.318 4.874 4.556 -0.000 0.000 0.323 87 H C -2.685 172.507 175.328 -0.227 0.000 1.096 87 H CA -0.992 54.872 56.048 -0.307 0.000 1.385 87 H CB 1.811 31.264 29.762 -0.515 0.000 2.027 87 H HN -0.239 nan 8.280 nan 0.000 0.499 88 P HA -0.191 nan 4.420 nan 0.000 0.217 88 P C 0.846 178.165 177.300 0.032 0.000 1.148 88 P CA 1.238 64.193 63.100 -0.242 0.000 0.828 88 P CB 0.063 31.509 31.700 -0.422 0.000 0.783 89 Y N -0.877 119.600 120.300 0.294 0.000 2.421 89 Y HA -0.054 4.496 4.550 -0.000 0.000 0.292 89 Y C 2.133 178.079 175.900 0.076 0.000 1.136 89 Y CA 0.331 58.529 58.100 0.163 0.000 1.255 89 Y CB -1.431 37.074 38.460 0.074 0.000 0.991 89 Y HN -0.068 nan 8.280 nan 0.000 0.552 90 L N -1.196 120.146 121.223 0.198 0.000 2.362 90 L HA -0.171 4.169 4.340 -0.000 0.000 0.219 90 L C 1.858 178.781 176.870 0.088 0.000 1.134 90 L CA 0.789 55.699 54.840 0.117 0.000 0.807 90 L CB -0.216 41.898 42.059 0.091 0.000 0.927 90 L HN 0.243 nan 8.230 nan 0.000 0.447 91 L N -1.301 119.973 121.223 0.085 0.000 2.685 91 L HA 0.346 4.686 4.340 -0.000 0.000 0.235 91 L C 0.409 177.321 176.870 0.070 0.000 1.070 91 L CA 0.732 55.603 54.840 0.050 0.000 0.888 91 L CB 0.870 42.927 42.059 -0.002 0.000 1.203 91 L HN -0.083 nan 8.230 nan 0.000 0.499 92 I N 0.059 120.709 120.570 0.133 0.000 2.542 92 I HA 0.196 4.366 4.170 -0.000 0.000 0.278 92 I C 0.074 176.375 176.117 0.307 0.000 1.069 92 I CA -0.507 60.883 61.300 0.151 0.000 1.100 92 I CB 1.465 39.514 38.000 0.082 0.000 1.204 92 I HN -0.103 nan 8.210 nan 0.000 0.470 93 D N 2.711 123.263 120.400 0.253 0.000 2.133 93 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 93 D C 0.765 177.226 176.300 0.268 0.000 0.997 93 D CA 1.418 55.544 54.000 0.211 0.000 0.840 93 D CB -0.160 40.716 40.800 0.128 0.000 0.947 93 D HN 0.496 nan 8.370 nan 0.000 0.452 94 H N 0.418 119.554 119.070 0.109 0.000 3.199 94 H HA -0.152 4.404 4.556 -0.000 0.000 0.267 94 H C 0.022 175.483 175.328 0.220 0.000 0.848 94 H CA 0.377 56.444 56.048 0.031 0.000 1.426 94 H CB -0.366 29.490 29.762 0.157 0.000 1.350 94 H HN 0.118 nan 8.280 nan 0.000 0.527 98 K N -0.307 120.057 120.400 -0.060 0.000 2.217 98 K HA 0.128 4.448 4.320 -0.000 0.000 0.202 98 K C 0.658 177.232 176.600 -0.043 0.000 1.051 98 K CA 0.812 57.067 56.287 -0.054 0.000 0.952 98 K CB 0.156 32.630 32.500 -0.043 0.000 0.736 98 K HN 0.348 nan 8.250 nan 0.000 0.453 99 S N 0.247 115.927 115.700 -0.033 0.000 2.473 99 S HA 0.350 4.820 4.470 -0.000 0.000 0.307 99 S C 0.260 174.852 174.600 -0.013 0.000 1.094 99 S CA -0.770 57.418 58.200 -0.020 0.000 1.070 99 S CB 0.943 64.137 63.200 -0.012 0.000 1.019 99 S HN 0.125 nan 8.310 nan 0.000 0.480 100 L N 5.275 126.494 121.223 -0.007 0.000 2.667 100 L HA 0.346 4.686 4.340 -0.000 0.000 0.232 100 L C 0.859 177.743 176.870 0.023 0.000 1.138 100 L CA 0.180 55.027 54.840 0.011 0.000 0.921 100 L CB -0.184 41.878 42.059 0.006 0.000 1.180 100 L HN 0.670 nan 8.230 nan 0.000 0.487 101 I N -1.322 119.257 120.570 0.016 0.000 3.081 101 I HA -0.023 4.146 4.170 -0.000 0.000 0.274 101 I C 1.550 177.680 176.117 0.022 0.000 1.178 101 I CA 0.151 61.462 61.300 0.019 0.000 1.460 101 I CB -0.120 37.888 38.000 0.013 0.000 1.137 101 I HN 0.228 nan 8.210 nan 0.000 0.443 102 T N -0.390 114.176 114.554 0.019 0.000 2.908 102 T HA -0.101 4.249 4.350 -0.000 0.000 0.325 102 T C 1.305 176.022 174.700 0.028 0.000 1.092 102 T CA -0.101 62.010 62.100 0.018 0.000 1.125 102 T CB 0.819 69.693 68.868 0.010 0.000 1.016 102 T HN 0.288 nan 8.240 nan 0.000 0.550 103 R N 1.354 121.869 120.500 0.025 0.000 2.117 103 R HA -0.173 4.167 4.340 -0.000 0.000 0.243 103 R C 1.857 178.182 176.300 0.041 0.000 1.143 103 R CA 2.308 58.426 56.100 0.030 0.000 0.968 103 R CB -0.544 29.771 30.300 0.025 0.000 0.863 103 R HN 0.945 nan 8.270 nan 0.000 0.444 104 D N -0.365 120.060 120.400 0.042 0.000 2.277 104 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 104 D C 1.888 178.249 176.300 0.101 0.000 0.962 104 D CA 0.441 54.475 54.000 0.057 0.000 0.865 104 D CB -0.246 40.575 40.800 0.034 0.000 0.939 104 D HN 0.162 nan 8.370 nan 0.000 0.510 105 V N 2.086 122.060 119.914 0.099 0.000 2.231 105 V HA -0.235 3.885 4.120 -0.000 0.000 0.250 105 V C -0.329 175.879 176.094 0.190 0.000 1.058 105 V CA 2.396 64.791 62.300 0.159 0.000 1.022 105 V CB -1.524 30.369 31.823 0.116 0.000 0.640 105 V HN 0.196 nan 8.190 nan 0.000 0.445 106 P HA -0.233 nan 4.420 nan 0.000 0.216 106 P C 1.673 179.064 177.300 0.152 0.000 1.157 106 P CA 2.412 65.592 63.100 0.132 0.000 0.880 106 P CB -0.212 31.535 31.700 0.079 0.000 0.791 107 A N -1.173 121.728 122.820 0.136 0.000 1.930 107 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 107 A C 2.346 180.030 177.584 0.167 0.000 1.175 107 A CA 1.631 53.746 52.037 0.129 0.000 0.627 107 A CB -1.841 17.221 19.000 0.103 0.000 0.815 107 A HN 0.276 nan 8.150 nan 0.000 0.443 108 H N -0.045 119.089 119.070 0.107 0.000 2.353 108 H HA -0.061 4.495 4.556 0.000 0.000 0.300 108 H C 1.906 177.337 175.328 0.171 0.000 1.090 108 H CA 1.741 57.863 56.048 0.122 0.000 1.327 108 H CB -0.117 29.723 29.762 0.130 0.000 1.383 108 H HN 0.421 nan 8.280 nan 0.000 0.508 109 L N 0.389 121.681 121.223 0.115 0.000 2.046 109 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 109 L C 3.138 180.120 176.870 0.188 0.000 1.077 109 L CA 1.055 55.998 54.840 0.171 0.000 0.747 109 L CB -0.559 41.669 42.059 0.281 0.000 0.896 109 L HN 0.314 nan 8.230 nan 0.000 0.432 110 A N -0.465 122.477 122.820 0.203 0.000 1.930 110 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 110 A C 2.209 179.827 177.584 0.057 0.000 1.175 110 A CA 1.567 53.715 52.037 0.186 0.000 0.627 110 A CB -0.476 18.620 19.000 0.160 0.000 0.815 110 A HN 0.447 nan 8.150 nan 0.000 0.443 111 E N -0.579 119.630 120.200 0.015 0.000 2.409 111 E HA -0.138 4.212 4.350 -0.000 0.000 0.198 111 E C 0.763 177.303 176.600 -0.100 0.000 1.024 111 E CA 1.015 57.402 56.400 -0.022 0.000 0.861 111 E CB -0.092 29.614 29.700 0.011 0.000 0.788 111 E HN 0.729 nan 8.360 nan 0.000 0.521 112 N N -0.854 117.727 118.700 -0.198 0.000 2.171 112 N HA 0.045 4.785 4.740 -0.000 0.000 0.212 112 N C -1.218 173.985 175.510 -0.511 0.000 1.184 112 N CA -0.146 52.703 53.050 -0.335 0.000 0.888 112 N CB 1.424 39.637 38.487 -0.457 0.000 1.038 112 N HN -0.136 nan 8.380 nan 0.000 0.517 113 S N -1.050 114.421 115.700 -0.383 0.000 2.750 113 S HA 0.376 4.846 4.470 -0.000 0.000 0.276 113 S C 1.076 175.635 174.600 -0.067 0.000 1.165 113 S CA -0.666 57.334 58.200 -0.333 0.000 1.047 113 S CB 0.620 63.495 63.200 -0.540 0.000 1.056 113 S HN 0.217 nan 8.310 nan 0.000 0.481 114 G N 4.039 112.804 108.800 -0.059 0.000 2.469 114 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 114 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 114 G C 1.241 176.179 174.900 0.063 0.000 1.136 114 G CA 1.252 46.350 45.100 -0.004 0.000 0.759 114 G HN 0.712 nan 8.290 nan 0.000 0.562 115 K N -0.353 120.103 120.400 0.093 0.000 2.026 115 K HA -0.031 4.289 4.320 -0.000 0.000 0.208 115 K C 2.217 178.970 176.600 0.256 0.000 1.048 115 K CA 1.077 57.462 56.287 0.163 0.000 0.929 115 K CB -0.346 32.272 32.500 0.196 0.000 0.713 115 K HN 0.390 nan 8.250 nan 0.000 0.439 116 F N 0.486 120.459 119.950 0.039 0.000 2.161 116 F HA -0.236 4.290 4.527 -0.000 0.000 0.300 116 F C 2.913 178.736 175.800 0.040 0.000 1.089 116 F CA 1.071 59.108 58.000 0.061 0.000 1.282 116 F CB -0.186 38.885 39.000 0.118 0.000 1.010 116 F HN 0.192 nan 8.300 nan 0.000 0.485 117 S N -0.170 115.657 115.700 0.211 0.000 2.368 117 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 117 S C 2.101 176.750 174.600 0.083 0.000 1.029 117 S CA 1.211 59.482 58.200 0.118 0.000 0.988 117 S CB -0.491 62.759 63.200 0.083 0.000 0.838 117 S HN 0.099 nan 8.310 nan 0.000 0.462 118 V N 2.164 122.134 119.914 0.093 0.000 2.261 118 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 118 V C 2.433 178.547 176.094 0.032 0.000 1.047 118 V CA 1.859 64.206 62.300 0.078 0.000 1.015 118 V CB -0.793 31.102 31.823 0.120 0.000 0.642 118 V HN 0.475 nan 8.190 nan 0.000 0.446 119 L N 0.758 121.995 121.223 0.023 0.000 1.963 119 L HA -0.250 4.090 4.340 -0.000 0.000 0.220 119 L C 2.686 179.540 176.870 -0.026 0.000 1.076 119 L CA 2.684 57.509 54.840 -0.024 0.000 0.772 119 L CB -0.996 40.996 42.059 -0.112 0.000 0.892 119 L HN 0.358 nan 8.230 nan 0.000 0.435 120 R N -0.715 119.773 120.500 -0.020 0.000 2.113 120 R HA -0.239 4.101 4.340 -0.000 0.000 0.244 120 R C 1.936 178.227 176.300 -0.014 0.000 1.142 120 R CA 2.242 58.334 56.100 -0.014 0.000 0.953 120 R CB -0.735 29.576 30.300 0.018 0.000 0.860 120 R HN 0.467 nan 8.270 nan 0.000 0.438 121 D N 0.943 121.335 120.400 -0.013 0.000 2.104 121 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 121 D C 1.982 178.253 176.300 -0.049 0.000 0.994 121 D CA 1.127 55.102 54.000 -0.043 0.000 0.830 121 D CB -0.358 40.407 40.800 -0.057 0.000 0.959 121 D HN 0.228 nan 8.370 nan 0.000 0.452 122 L N 0.636 121.844 121.223 -0.026 0.000 1.956 122 L HA -0.202 4.138 4.340 -0.000 0.000 0.216 122 L C 2.192 179.082 176.870 0.035 0.000 1.073 122 L CA 1.226 56.071 54.840 0.009 0.000 0.762 122 L CB -0.294 41.785 42.059 0.034 0.000 0.889 122 L HN 0.057 nan 8.230 nan 0.000 0.433 123 I N 0.014 120.596 120.570 0.019 0.000 2.423 123 I HA -0.315 3.855 4.170 -0.000 0.000 0.254 123 I C 2.086 178.207 176.117 0.007 0.000 1.151 123 I CA 1.458 62.769 61.300 0.018 0.000 1.421 123 I CB -1.667 36.322 38.000 -0.020 0.000 1.079 123 I HN 0.437 nan 8.210 nan 0.000 0.431 124 N N 0.382 119.077 118.700 -0.008 0.000 2.364 124 N HA -0.125 4.615 4.740 -0.000 0.000 0.183 124 N C 1.832 177.349 175.510 0.012 0.000 1.022 124 N CA 0.634 53.676 53.050 -0.013 0.000 0.883 124 N CB 0.144 38.618 38.487 -0.021 0.000 0.965 124 N HN 0.350 nan 8.380 nan 0.000 0.438 125 L N -0.433 120.818 121.223 0.047 0.000 2.189 125 L HA 0.035 4.375 4.340 -0.000 0.000 0.199 125 L C 2.334 179.323 176.870 0.199 0.000 1.074 125 L CA 0.333 55.242 54.840 0.114 0.000 0.783 125 L CB -0.603 41.545 42.059 0.148 0.000 0.955 125 L HN 0.053 nan 8.230 nan 0.000 0.460 126 V N 0.674 120.732 119.914 0.241 0.000 2.720 126 V HA -0.259 3.861 4.120 -0.000 0.000 0.256 126 V C 2.297 178.547 176.094 0.260 0.000 1.082 126 V CA 2.021 64.534 62.300 0.355 0.000 1.101 126 V CB -0.587 31.378 31.823 0.237 0.000 0.693 126 V HN 0.737 nan 8.190 nan 0.000 0.479 127 Q N -1.057 118.803 119.800 0.100 0.000 2.297 127 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 127 Q C 1.761 177.756 176.000 -0.007 0.000 0.962 127 Q CA 1.520 57.338 55.803 0.024 0.000 0.879 127 Q CB -0.398 28.303 28.738 -0.062 0.000 0.947 127 Q HN 0.599 nan 8.270 nan 0.000 0.462 128 E N 0.604 120.741 120.200 -0.105 0.000 2.204 128 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 128 E C -0.113 176.307 176.600 -0.299 0.000 0.989 128 E CA 0.677 56.920 56.400 -0.262 0.000 0.824 128 E CB -0.069 29.358 29.700 -0.455 0.000 0.756 128 E HN 0.458 nan 8.360 nan 0.000 0.477 129 Y N 1.197 121.532 120.300 0.058 0.000 2.326 129 Y HA 0.165 4.715 4.550 0.000 0.000 0.324 129 Y C 0.900 176.845 175.900 0.076 0.000 1.291 129 Y CA -0.601 57.535 58.100 0.059 0.000 1.348 129 Y CB 0.558 39.050 38.460 0.052 0.000 1.294 129 Y HN -0.220 nan 8.280 nan 0.000 0.525 130 E N 1.379 121.724 120.200 0.242 0.000 1.996 130 E HA 0.242 4.592 4.350 -0.000 0.000 0.280 130 E C -0.587 176.119 176.600 0.176 0.000 1.092 130 E CA -0.198 56.310 56.400 0.180 0.000 0.862 130 E CB 0.826 30.606 29.700 0.134 0.000 1.066 130 E HN 0.525 nan 8.360 nan 0.000 0.396 131 T N 2.098 116.766 114.554 0.191 0.000 2.885 131 T HA 0.139 4.489 4.350 -0.000 0.000 0.322 131 T C -1.586 173.248 174.700 0.225 0.000 1.387 131 T CA -0.919 61.288 62.100 0.179 0.000 1.041 131 T CB 1.436 70.408 68.868 0.174 0.000 1.287 131 T HN 0.186 nan 8.240 nan 0.000 0.491 132 E N 2.821 123.166 120.200 0.242 0.000 2.134 132 E HA 0.425 4.775 4.350 -0.000 0.000 0.278 132 E C -0.196 176.670 176.600 0.444 0.000 0.959 132 E CA -0.588 56.051 56.400 0.399 0.000 0.783 132 E CB 1.564 31.450 29.700 0.309 0.000 1.095 132 E HN 0.746 nan 8.360 nan 0.000 0.399 133 T N -0.721 114.103 114.554 0.450 0.000 2.807 133 T HA 0.718 5.068 4.350 -0.000 0.000 0.279 133 T C -0.222 174.644 174.700 0.277 0.000 0.993 133 T CA -0.862 61.431 62.100 0.323 0.000 0.970 133 T CB 1.548 70.543 68.868 0.212 0.000 0.950 133 T HN 0.376 nan 8.240 nan 0.000 0.441 134 A N 4.207 127.070 122.820 0.071 0.000 2.303 134 A HA 0.837 5.157 4.320 -0.000 0.000 0.317 134 A C -0.263 177.329 177.584 0.012 0.000 1.149 134 A CA -0.984 51.007 52.037 -0.078 0.000 0.822 134 A CB 0.392 19.065 19.000 -0.546 0.000 1.131 134 A HN 0.950 nan 8.150 nan 0.000 0.493 135 I N 2.192 122.787 120.570 0.041 0.000 2.534 135 I HA 0.341 4.511 4.170 -0.000 0.000 0.288 135 I C -1.061 175.102 176.117 0.076 0.000 1.077 135 I CA -0.730 60.588 61.300 0.029 0.000 1.051 135 I CB 2.231 40.221 38.000 -0.017 0.000 1.234 135 I HN 0.334 nan 8.210 nan 0.000 0.425 136 V N 5.125 125.081 119.914 0.071 0.000 2.459 136 V HA 0.646 4.766 4.120 -0.000 0.000 0.295 136 V C -0.082 176.043 176.094 0.052 0.000 1.029 136 V CA -0.543 61.810 62.300 0.088 0.000 0.874 136 V CB 1.481 33.345 31.823 0.067 0.000 0.985 136 V HN 0.996 nan 8.190 nan 0.000 0.438 137 C N 3.432 122.764 119.300 0.054 0.000 3.318 137 C HA 0.775 5.235 4.460 -0.000 0.000 0.322 137 C C -0.146 174.875 174.990 0.051 0.000 1.398 137 C CA -1.222 57.825 59.018 0.050 0.000 1.339 137 C CB 1.927 29.692 27.740 0.043 0.000 1.668 137 C HN 1.124 nan 8.230 nan 0.000 0.462 138 R N 1.654 122.186 120.500 0.054 0.000 2.679 138 R HA 0.466 4.806 4.340 -0.000 0.000 0.268 138 R C -2.216 174.108 176.300 0.039 0.000 1.044 138 R CA -0.097 56.031 56.100 0.047 0.000 1.105 138 R CB -0.091 30.238 30.300 0.048 0.000 0.989 138 R HN 0.681 nan 8.270 nan 0.000 0.447 139 P HA 0.130 nan 4.420 nan 0.000 0.274 139 P C 0.494 177.796 177.300 0.003 0.000 1.260 139 P CA 0.660 63.769 63.100 0.015 0.000 0.793 139 P CB 0.404 32.112 31.700 0.014 0.000 1.048 140 G N 0.086 108.871 108.800 -0.025 0.000 2.481 140 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.230 140 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.230 140 G C 1.009 175.894 174.900 -0.026 0.000 1.210 140 G CA 0.339 45.416 45.100 -0.039 0.000 0.936 140 G HN 0.645 nan 8.290 nan 0.000 0.583 141 R N 0.587 121.082 120.500 -0.008 0.000 2.127 141 R HA 0.012 4.352 4.340 -0.000 0.000 0.238 141 R C 1.744 178.065 176.300 0.035 0.000 1.134 141 R CA 2.059 58.162 56.100 0.005 0.000 0.975 141 R CB -0.886 29.423 30.300 0.015 0.000 0.865 141 R HN 0.659 nan 8.270 nan 0.000 0.447 145 L N 1.514 122.776 121.223 0.066 0.000 2.079 145 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 145 L C 2.570 179.560 176.870 0.200 0.000 1.081 145 L CA 1.016 55.942 54.840 0.144 0.000 0.752 145 L CB -0.181 41.970 42.059 0.153 0.000 0.896 145 L HN 0.096 nan 8.230 nan 0.000 0.433 146 L N -0.160 121.119 121.223 0.093 0.000 2.017 146 L HA -0.270 4.070 4.340 -0.000 0.000 0.208 146 L C 2.623 179.450 176.870 -0.072 0.000 1.073 146 L CA 1.663 56.452 54.840 -0.085 0.000 0.745 146 L CB -0.181 41.829 42.059 -0.081 0.000 0.894 146 L HN 0.376 nan 8.230 nan 0.000 0.432 147 E N -0.402 119.780 120.200 -0.029 0.000 2.031 147 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 147 E C 2.111 178.705 176.600 -0.010 0.000 0.994 147 E CA 1.284 57.665 56.400 -0.030 0.000 0.800 147 E CB -0.073 29.614 29.700 -0.021 0.000 0.752 147 E HN 0.572 nan 8.360 nan 0.000 0.447 148 A N 1.797 124.631 122.820 0.023 0.000 1.917 148 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 148 A C 2.241 179.858 177.584 0.056 0.000 1.182 148 A CA 1.395 53.459 52.037 0.045 0.000 0.633 148 A CB -0.824 18.217 19.000 0.068 0.000 0.819 148 A HN 0.462 nan 8.150 nan 0.000 0.448 149 L N -0.511 120.754 121.223 0.069 0.000 2.083 149 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 149 L C 2.203 179.066 176.870 -0.012 0.000 1.083 149 L CA 1.783 56.661 54.840 0.064 0.000 0.752 149 L CB -0.532 41.524 42.059 -0.005 0.000 0.899 149 L HN 0.461 nan 8.230 nan 0.000 0.433 150 L N -0.533 120.658 121.223 -0.054 0.000 2.291 150 L HA -0.168 4.172 4.340 -0.000 0.000 0.214 150 L C 2.491 179.318 176.870 -0.072 0.000 1.120 150 L CA 0.314 55.108 54.840 -0.076 0.000 0.799 150 L CB -0.243 41.762 42.059 -0.091 0.000 0.925 150 L HN 0.282 nan 8.230 nan 0.000 0.446 151 L N -0.212 120.988 121.223 -0.039 0.000 2.353 151 L HA -0.116 4.224 4.340 -0.000 0.000 0.220 151 L C 2.106 178.955 176.870 -0.035 0.000 1.133 151 L CA 0.852 55.672 54.840 -0.032 0.000 0.798 151 L CB -0.690 41.368 42.059 -0.001 0.000 0.922 151 L HN 0.308 nan 8.230 nan 0.000 0.445 152 G N -0.814 107.969 108.800 -0.028 0.000 3.181 152 G HA2 0.000 3.960 3.960 -0.000 0.000 0.219 152 G HA3 0.000 3.960 3.960 -0.000 0.000 0.219 152 G C 0.363 175.226 174.900 -0.061 0.000 1.182 152 G CA -0.210 44.877 45.100 -0.022 0.000 0.791 152 G HN 0.220 nan 8.290 nan 0.000 0.537 153 N N 0.863 119.491 118.700 -0.119 0.000 2.258 153 N HA 0.197 4.937 4.740 -0.000 0.000 0.299 153 N C -0.451 174.837 175.510 -0.370 0.000 1.047 153 N CA -0.619 52.321 53.050 -0.183 0.000 0.814 153 N CB 1.635 40.028 38.487 -0.158 0.000 1.413 153 N HN -0.038 nan 8.380 nan 0.000 0.478 154 K N 1.542 121.691 120.400 -0.418 0.000 1.981 154 K HA 0.156 4.476 4.320 -0.000 0.000 0.220 154 K C -0.559 175.258 176.600 -1.306 0.000 1.176 154 K CA 0.122 55.903 56.287 -0.843 0.000 1.181 154 K CB -0.374 31.937 32.500 -0.315 0.000 1.218 154 K HN 0.206 nan 8.250 nan 0.000 0.260 155 V N 2.404 121.357 119.914 -1.603 0.000 2.924 155 V HA 0.061 4.181 4.120 -0.000 0.000 0.300 155 V C -0.577 175.228 176.094 -0.482 0.000 1.227 155 V CA -0.984 60.835 62.300 -0.800 0.000 0.954 155 V CB 2.178 33.791 31.823 -0.350 0.000 1.055 155 V HN 0.620 nan 8.190 nan 0.000 0.429 156 H N 4.545 123.625 119.070 0.018 0.000 2.629 156 H HA 0.535 5.091 4.556 -0.000 0.000 0.357 156 H C -0.503 174.793 175.328 -0.053 0.000 1.121 156 H CA 0.368 56.472 56.048 0.092 0.000 1.406 156 H CB 1.320 31.157 29.762 0.125 0.000 1.456 156 H HN 0.412 nan 8.280 nan 0.000 0.579 157 I N 3.124 123.733 120.570 0.066 0.000 2.447 157 I HA 0.172 4.342 4.170 -0.000 0.000 0.287 157 I C -0.113 175.945 176.117 -0.098 0.000 1.023 157 I CA -0.775 60.494 61.300 -0.053 0.000 1.083 157 I CB 1.466 39.437 38.000 -0.048 0.000 1.245 157 I HN 0.116 nan 8.210 nan 0.000 0.434 158 K N 6.569 126.853 120.400 -0.192 0.000 2.323 158 K HA 0.591 4.911 4.320 -0.000 0.000 0.259 158 K C -0.599 175.871 176.600 -0.216 0.000 0.947 158 K CA -0.639 55.511 56.287 -0.227 0.000 0.819 158 K CB 2.364 34.714 32.500 -0.249 0.000 1.109 158 K HN 0.576 nan 8.250 nan 0.000 0.429 159 R N 1.437 121.771 120.500 -0.277 0.000 2.758 159 R HA 0.399 4.739 4.340 -0.000 0.000 0.265 159 R C -0.150 175.888 176.300 -0.437 0.000 1.016 159 R CA -0.505 55.468 56.100 -0.212 0.000 1.040 159 R CB 0.956 31.166 30.300 -0.150 0.000 1.152 159 R HN 0.534 nan 8.270 nan 0.000 0.503 160 Y N -0.177 119.954 120.300 -0.281 0.000 2.696 160 Y HA 0.132 4.682 4.550 0.000 0.000 0.255 160 Y C -0.075 175.448 175.900 -0.629 0.000 1.103 160 Y CA -0.425 57.472 58.100 -0.338 0.000 1.126 160 Y CB 0.590 39.012 38.460 -0.063 0.000 1.197 160 Y HN 0.642 nan 8.280 nan 0.000 0.574 161 D N -2.453 117.621 120.400 -0.542 0.000 2.503 161 D HA 0.233 4.873 4.640 -0.000 0.000 0.218 161 D C 1.741 177.700 176.300 -0.569 0.000 1.183 161 D CA 0.385 54.121 54.000 -0.440 0.000 0.827 161 D CB 0.394 41.182 40.800 -0.020 0.000 1.034 161 D HN 0.223 nan 8.370 nan 0.000 0.510 162 G N -0.128 108.164 108.800 -0.848 0.000 2.189 162 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.267 162 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.267 162 G C 0.067 174.762 174.900 -0.342 0.000 0.975 162 G CA 0.733 45.598 45.100 -0.393 0.000 0.644 162 G HN 0.595 nan 8.290 nan 0.000 0.537 163 H N -0.287 118.702 119.070 -0.135 0.000 2.570 163 H HA 0.832 5.388 4.556 -0.000 0.000 0.342 163 H C 0.441 175.722 175.328 -0.078 0.000 1.245 163 H CA 0.219 56.222 56.048 -0.074 0.000 1.318 163 H CB 1.960 31.687 29.762 -0.059 0.000 1.694 163 H HN 0.500 nan 8.280 nan 0.000 0.592 164 S N -0.578 115.182 115.700 0.100 0.000 2.688 164 S HA 0.124 4.594 4.470 -0.000 0.000 0.269 164 S C -0.521 174.097 174.600 0.031 0.000 1.060 164 S CA -0.432 57.787 58.200 0.031 0.000 0.844 164 S CB 0.163 63.360 63.200 -0.004 0.000 1.095 164 S HN 0.738 nan 8.310 nan 0.000 0.466 165 I N -0.871 119.708 120.570 0.014 0.000 4.018 165 I HA 0.553 4.723 4.170 -0.000 0.000 0.337 165 I C 0.390 176.514 176.117 0.011 0.000 1.327 165 I CA -0.315 60.993 61.300 0.012 0.000 1.100 165 I CB -0.050 37.954 38.000 0.006 0.000 1.025 165 I HN 0.191 nan 8.210 nan 0.000 0.396 174 F N 1.877 121.882 119.950 0.091 0.000 2.482 174 F HA 0.295 4.822 4.527 -0.000 0.000 0.331 174 F C 1.941 177.826 175.800 0.141 0.000 1.115 174 F CA -0.811 57.166 58.000 -0.039 0.000 0.955 174 F CB 2.254 41.015 39.000 -0.399 0.000 1.136 174 F HN 0.287 nan 8.300 nan 0.000 0.452 175 S N 0.145 116.019 115.700 0.291 0.000 2.402 175 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 175 S C 0.691 175.433 174.600 0.236 0.000 1.021 175 S CA 0.061 58.391 58.200 0.217 0.000 0.974 175 S CB -0.187 63.103 63.200 0.150 0.000 0.800 175 S HN 0.606 nan 8.310 nan 0.000 0.484 176 C N 3.031 122.465 119.300 0.223 0.000 2.319 176 C HA 0.717 5.177 4.460 -0.000 0.000 0.335 176 C C 0.001 175.117 174.990 0.210 0.000 1.274 176 C CA -0.341 58.791 59.018 0.190 0.000 1.806 176 C CB 0.142 27.952 27.740 0.117 0.000 2.329 176 C HN 0.483 nan 8.230 nan 0.000 0.524 177 T N 5.141 119.829 114.554 0.225 0.000 2.829 177 T HA 0.548 4.898 4.350 -0.000 0.000 0.280 177 T C -0.744 174.013 174.700 0.095 0.000 0.999 177 T CA -0.355 61.841 62.100 0.160 0.000 0.983 177 T CB 1.542 70.492 68.868 0.136 0.000 0.968 177 T HN 0.567 nan 8.240 nan 0.000 0.446 178 V N 3.947 123.836 119.914 -0.041 0.000 2.409 178 V HA 0.365 4.485 4.120 -0.000 0.000 0.291 178 V C -0.850 175.152 176.094 -0.155 0.000 1.020 178 V CA -0.914 61.385 62.300 -0.002 0.000 0.848 178 V CB 1.023 32.837 31.823 -0.015 0.000 0.990 178 V HN 0.876 nan 8.190 nan 0.000 0.430 179 H N 4.807 123.869 119.070 -0.013 0.000 2.519 179 H HA 0.588 5.144 4.556 0.000 0.000 0.316 179 H C -0.446 174.557 175.328 -0.542 0.000 1.065 179 H CA -0.535 55.396 56.048 -0.196 0.000 1.264 179 H CB 0.949 30.631 29.762 -0.132 0.000 1.413 179 H HN 0.496 nan 8.280 nan 0.000 0.465 180 L N 4.509 125.496 121.223 -0.394 0.000 2.262 180 L HA 0.394 4.734 4.340 -0.000 0.000 0.288 180 L C -0.803 175.800 176.870 -0.445 0.000 1.035 180 L CA -0.454 54.185 54.840 -0.334 0.000 0.820 180 L CB 0.005 41.974 42.059 -0.151 0.000 1.204 180 L HN 0.394 nan 8.230 nan 0.000 0.424 181 F N 0.529 120.461 119.950 -0.030 0.000 2.492 181 F HA 0.400 4.927 4.527 0.000 0.000 0.327 181 F C 0.840 176.611 175.800 -0.048 0.000 1.079 181 F CA -0.666 57.287 58.000 -0.078 0.000 0.967 181 F CB 1.941 40.838 39.000 -0.172 0.000 1.169 181 F HN 0.370 nan 8.300 nan 0.000 0.472 182 S N 0.454 116.240 115.700 0.144 0.000 2.564 182 S HA 0.142 4.612 4.470 -0.000 0.000 0.278 182 S C 1.112 175.760 174.600 0.081 0.000 1.333 182 S CA -0.108 58.141 58.200 0.082 0.000 1.048 182 S CB 0.636 63.868 63.200 0.052 0.000 0.900 182 S HN 0.767 nan 8.310 nan 0.000 0.505 183 S N 2.830 118.567 115.700 0.062 0.000 2.496 183 S HA 0.121 4.591 4.470 -0.000 0.000 0.224 183 S C 0.300 174.927 174.600 0.044 0.000 0.996 183 S CA 0.121 58.351 58.200 0.050 0.000 0.927 183 S CB -0.311 62.916 63.200 0.045 0.000 0.774 183 S HN 0.828 nan 8.310 nan 0.000 0.524 184 E N 1.794 122.021 120.200 0.044 0.000 2.884 184 E HA 0.510 4.860 4.350 -0.000 0.000 0.221 184 E C -0.111 176.514 176.600 0.042 0.000 1.137 184 E CA -0.421 56.002 56.400 0.039 0.000 1.160 184 E CB 0.369 30.090 29.700 0.035 0.000 1.385 184 E HN 0.539 nan 8.360 nan 0.000 0.442 185 G N 1.276 110.104 108.800 0.047 0.000 3.153 185 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.686 185 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.686 185 G C 0.122 175.037 174.900 0.025 0.000 0.995 185 G CA -0.696 44.434 45.100 0.049 0.000 0.783 185 G HN 0.427 nan 8.290 nan 0.000 0.551 186 I N 1.334 121.895 120.570 -0.014 0.000 3.132 186 I HA 0.189 4.359 4.170 -0.000 0.000 0.255 186 I C 1.222 177.252 176.117 -0.145 0.000 1.118 186 I CA 0.505 61.707 61.300 -0.163 0.000 1.463 186 I CB 0.089 37.780 38.000 -0.515 0.000 1.356 186 I HN 0.788 nan 8.210 nan 0.000 0.463 187 N N 0.917 119.543 118.700 -0.122 0.000 3.001 187 N HA -0.171 4.569 4.740 -0.000 0.000 0.261 187 N C -0.246 175.316 175.510 0.086 0.000 1.115 187 N CA 0.129 53.211 53.050 0.054 0.000 0.667 187 N CB -1.575 37.002 38.487 0.149 0.000 1.005 187 N HN 0.179 nan 8.380 nan 0.000 0.573 188 F N -0.261 119.823 119.950 0.223 0.000 2.802 188 F HA 0.047 4.574 4.527 -0.000 0.000 0.300 188 F C 2.423 178.339 175.800 0.193 0.000 1.168 188 F CA 1.323 59.483 58.000 0.266 0.000 1.433 188 F CB 0.086 39.230 39.000 0.241 0.000 1.115 188 F HN 0.503 nan 8.300 nan 0.000 0.582 189 T N -2.628 112.077 114.554 0.252 0.000 2.976 189 T HA -0.084 4.266 4.350 -0.000 0.000 0.257 189 T C 1.930 176.652 174.700 0.036 0.000 1.051 189 T CA 0.662 62.843 62.100 0.134 0.000 1.141 189 T CB -0.164 68.755 68.868 0.085 0.000 0.881 189 T HN 0.232 nan 8.240 nan 0.000 0.461 190 K N -0.082 120.285 120.400 -0.054 0.000 2.305 190 K HA 0.076 4.396 4.320 -0.000 0.000 0.199 190 K C -0.646 175.624 176.600 -0.551 0.000 1.047 190 K CA 0.344 56.422 56.287 -0.349 0.000 0.976 190 K CB 0.275 32.461 32.500 -0.524 0.000 0.765 190 K HN 0.477 nan 8.250 nan 0.000 0.474 191 Y N 1.067 121.450 120.300 0.138 0.000 2.609 191 Y HA 0.362 4.912 4.550 -0.000 0.000 0.350 191 Y C -2.605 173.519 175.900 0.373 0.000 1.050 191 Y CA -2.941 55.270 58.100 0.185 0.000 1.290 191 Y CB 1.297 39.851 38.460 0.156 0.000 1.094 191 Y HN 0.039 nan 8.280 nan 0.000 0.583 192 P HA 0.246 nan 4.420 nan 0.000 0.281 192 P C -0.214 177.461 177.300 0.625 0.000 1.264 192 P CA -0.595 62.818 63.100 0.521 0.000 0.824 192 P CB 1.296 33.192 31.700 0.327 0.000 1.092 193 I N 2.071 123.019 120.570 0.631 0.000 2.349 193 I HA 0.032 4.202 4.170 -0.000 0.000 0.302 193 I C 1.607 177.969 176.117 0.408 0.000 1.180 193 I CA 0.257 61.898 61.300 0.568 0.000 1.405 193 I CB -0.846 37.346 38.000 0.320 0.000 1.474 193 I HN 0.475 nan 8.210 nan 0.000 0.632 194 K N 3.587 124.201 120.400 0.356 0.000 2.574 194 K HA -0.100 4.220 4.320 -0.000 0.000 0.193 194 K C 1.591 178.319 176.600 0.214 0.000 1.035 194 K CA 0.476 56.906 56.287 0.238 0.000 0.982 194 K CB 0.232 32.837 32.500 0.175 0.000 0.795 194 K HN 0.520 nan 8.250 nan 0.000 0.491 195 S N 1.390 117.239 115.700 0.249 0.000 2.369 195 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 195 S C 0.380 175.062 174.600 0.136 0.000 1.043 195 S CA 2.320 60.631 58.200 0.186 0.000 1.074 195 S CB -0.139 63.058 63.200 -0.005 0.000 0.962 195 S HN 0.576 nan 8.310 nan 0.000 0.433 196 K N -0.245 120.248 120.400 0.154 0.000 3.291 196 K HA -0.149 4.171 4.320 -0.000 0.000 0.290 196 K C -0.381 176.245 176.600 0.043 0.000 1.235 196 K CA 0.407 56.741 56.287 0.079 0.000 0.848 196 K CB -2.086 30.448 32.500 0.056 0.000 1.295 196 K HN 0.584 nan 8.250 nan 0.000 0.497 197 A N 0.626 123.486 122.820 0.068 0.000 2.597 197 A HA 0.581 4.901 4.320 -0.000 0.000 0.292 197 A C -0.723 176.842 177.584 -0.032 0.000 1.057 197 A CA -0.908 51.131 52.037 0.003 0.000 0.674 197 A CB 0.967 19.969 19.000 0.004 0.000 1.278 197 A HN 0.325 nan 8.150 nan 0.000 0.416 198 R N -0.230 120.245 120.500 -0.041 0.000 2.694 198 R HA 0.525 4.865 4.340 -0.000 0.000 0.268 198 R C -1.365 174.819 176.300 -0.192 0.000 1.061 198 R CA 0.007 56.072 56.100 -0.060 0.000 1.133 198 R CB -0.009 30.282 30.300 -0.014 0.000 1.020 198 R HN 0.338 nan 8.270 nan 0.000 0.475 199 F N 1.875 121.828 119.950 0.003 0.000 2.444 199 F HA 0.167 4.694 4.527 -0.000 0.000 0.360 199 F C 0.732 176.541 175.800 0.014 0.000 1.106 199 F CA -0.156 57.827 58.000 -0.028 0.000 1.170 199 F CB 0.259 39.203 39.000 -0.094 0.000 1.113 199 F HN 0.514 nan 8.300 nan 0.000 0.521 203 I N 3.946 124.531 120.570 0.026 0.000 2.339 203 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 203 I C -0.479 175.644 176.117 0.011 0.000 0.994 203 I CA -0.579 60.735 61.300 0.023 0.000 1.191 203 I CB 1.580 39.599 38.000 0.032 0.000 1.343 203 I HN 0.545 nan 8.210 nan 0.000 0.458 204 C N 6.682 125.985 119.300 0.005 0.000 2.281 204 C HA 0.172 4.632 4.460 -0.000 0.000 0.336 204 C C 1.438 176.443 174.990 0.025 0.000 1.217 204 C CA -0.403 58.623 59.018 0.014 0.000 1.730 204 C CB 0.099 27.844 27.740 0.010 0.000 2.338 204 C HN 0.728 nan 8.230 nan 0.000 0.521 205 L N 3.392 124.633 121.223 0.030 0.000 2.071 205 L HA 0.161 4.501 4.340 -0.000 0.000 0.201 205 L C 0.893 177.806 176.870 0.072 0.000 1.076 205 L CA 1.952 56.818 54.840 0.043 0.000 0.755 205 L CB -0.240 41.837 42.059 0.030 0.000 0.915 205 L HN 0.631 nan 8.230 nan 0.000 0.445 206 D N -1.885 118.558 120.400 0.071 0.000 2.478 206 D HA 0.198 4.838 4.640 -0.000 0.000 0.269 206 D C 0.932 177.275 176.300 0.071 0.000 1.232 206 D CA 0.724 54.770 54.000 0.078 0.000 1.059 206 D CB 0.716 41.560 40.800 0.074 0.000 1.104 206 D HN 0.222 nan 8.370 nan 0.000 0.566 207 T N -4.098 110.503 114.554 0.077 0.000 3.122 207 T HA 0.008 4.358 4.350 -0.000 0.000 0.250 207 T C 1.520 176.261 174.700 0.068 0.000 1.067 207 T CA -0.059 62.089 62.100 0.081 0.000 0.966 207 T CB -0.089 68.842 68.868 0.105 0.000 1.002 207 T HN 0.262 nan 8.240 nan 0.000 0.542 208 T N 1.460 116.050 114.554 0.060 0.000 3.072 208 T HA 0.122 4.472 4.350 -0.000 0.000 0.266 208 T C 0.569 175.293 174.700 0.041 0.000 1.127 208 T CA 0.167 62.296 62.100 0.050 0.000 1.107 208 T CB -0.568 68.329 68.868 0.049 0.000 0.910 208 T HN 0.283 nan 8.240 nan 0.000 0.513 209 V N 3.177 123.115 119.914 0.040 0.000 2.427 209 V HA 0.243 4.363 4.120 -0.000 0.000 0.268 209 V C 0.022 176.128 176.094 0.019 0.000 1.046 209 V CA -0.676 61.641 62.300 0.029 0.000 0.970 209 V CB 1.078 32.916 31.823 0.025 0.000 1.001 209 V HN 0.306 nan 8.190 nan 0.000 0.476 210 D N 3.971 124.379 120.400 0.013 0.000 2.443 210 D HA 0.151 4.791 4.640 -0.000 0.000 0.221 210 D C 1.385 177.683 176.300 -0.003 0.000 1.097 210 D CA -0.165 53.837 54.000 0.003 0.000 0.865 210 D CB 1.625 42.427 40.800 0.003 0.000 1.034 210 D HN 0.662 nan 8.370 nan 0.000 0.511 211 T N -0.233 114.312 114.554 -0.016 0.000 3.051 211 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 211 T C 1.795 176.484 174.700 -0.018 0.000 1.127 211 T CA 1.167 63.253 62.100 -0.023 0.000 1.107 211 T CB -0.102 68.739 68.868 -0.044 0.000 0.898 211 T HN 0.270 nan 8.240 nan 0.000 0.517 212 S N 0.737 116.426 115.700 -0.019 0.000 2.414 212 S HA -0.004 4.466 4.470 -0.000 0.000 0.227 212 S C 1.102 175.705 174.600 0.004 0.000 1.022 212 S CA -0.236 57.955 58.200 -0.016 0.000 0.958 212 S CB -0.619 62.566 63.200 -0.025 0.000 0.797 212 S HN 0.643 nan 8.310 nan 0.000 0.493 213 Q N 1.027 120.833 119.800 0.010 0.000 2.450 213 Q HA 0.070 4.410 4.340 -0.000 0.000 0.294 213 Q C 1.129 177.152 176.000 0.038 0.000 1.129 213 Q CA 0.247 56.064 55.803 0.023 0.000 0.970 213 Q CB 0.398 29.153 28.738 0.029 0.000 1.294 213 Q HN 0.359 nan 8.270 nan 0.000 0.453 214 K N 1.166 121.594 120.400 0.046 0.000 2.025 214 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 214 K C 1.481 178.131 176.600 0.084 0.000 1.049 214 K CA 1.656 57.976 56.287 0.054 0.000 0.933 214 K CB -0.096 32.426 32.500 0.037 0.000 0.714 214 K HN 0.715 nan 8.250 nan 0.000 0.438 215 D N 0.933 121.402 120.400 0.115 0.000 2.149 215 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 215 D C 1.767 178.137 176.300 0.117 0.000 0.990 215 D CA 1.170 55.293 54.000 0.206 0.000 0.839 215 D CB -0.394 40.601 40.800 0.326 0.000 0.948 215 D HN 0.126 nan 8.370 nan 0.000 0.460 216 I N 0.533 121.131 120.570 0.048 0.000 2.500 216 I HA -0.145 4.025 4.170 -0.000 0.000 0.252 216 I C 2.552 178.661 176.117 -0.013 0.000 1.142 216 I CA 0.679 61.962 61.300 -0.028 0.000 1.451 216 I CB -0.323 37.664 38.000 -0.021 0.000 1.093 216 I HN -0.121 nan 8.210 nan 0.000 0.430 217 Q N -0.567 119.262 119.800 0.047 0.000 2.119 217 Q HA -0.223 4.117 4.340 -0.000 0.000 0.201 217 Q C 2.232 178.288 176.000 0.093 0.000 0.972 217 Q CA 1.610 57.470 55.803 0.096 0.000 0.847 217 Q CB -0.548 28.258 28.738 0.113 0.000 0.903 217 Q HN 0.645 nan 8.270 nan 0.000 0.433 218 Y N 1.033 121.289 120.300 -0.074 0.000 2.128 218 Y HA -0.261 4.289 4.550 -0.000 0.000 0.284 218 Y C 2.110 177.946 175.900 -0.106 0.000 1.154 218 Y CA 1.181 59.201 58.100 -0.133 0.000 1.149 218 Y CB -0.188 38.106 38.460 -0.275 0.000 0.976 218 Y HN 0.009 nan 8.280 nan 0.000 0.505 219 L N 0.041 121.025 121.223 -0.399 0.000 2.012 219 L HA -0.291 4.049 4.340 -0.000 0.000 0.210 219 L C 2.466 179.257 176.870 -0.132 0.000 1.073 219 L CA 1.519 56.083 54.840 -0.461 0.000 0.748 219 L CB -0.661 41.045 42.059 -0.589 0.000 0.891 219 L HN 0.338 nan 8.230 nan 0.000 0.431 220 L N -0.988 120.201 121.223 -0.058 0.000 2.083 220 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 220 L C 0.986 177.871 176.870 0.026 0.000 1.083 220 L CA 0.983 55.855 54.840 0.053 0.000 0.752 220 L CB -0.281 41.871 42.059 0.155 0.000 0.899 220 L HN 0.303 nan 8.230 nan 0.000 0.433 221 Q N -0.979 118.790 119.800 -0.052 0.000 2.503 221 Q HA 0.079 4.419 4.340 -0.000 0.000 0.227 221 Q C -0.682 175.302 176.000 -0.027 0.000 1.109 221 Q CA -0.071 55.651 55.803 -0.135 0.000 0.922 221 Q CB 0.574 29.167 28.738 -0.241 0.000 1.249 221 Q HN 0.193 nan 8.270 nan 0.000 0.530 222 Y N 1.678 121.873 120.300 -0.175 0.000 2.675 222 Y HA 0.362 4.912 4.550 -0.000 0.000 0.248 222 Y C -0.421 175.373 175.900 -0.177 0.000 1.161 222 Y CA 0.040 58.011 58.100 -0.216 0.000 1.203 222 Y CB 0.719 38.991 38.460 -0.314 0.000 1.262 222 Y HN 0.371 nan 8.280 nan 0.000 0.544 231 R N -0.212 120.289 120.500 0.002 0.000 2.127 231 R HA -0.075 4.264 4.340 -0.000 0.000 0.238 231 R C 0.217 176.320 176.300 -0.329 0.000 1.134 231 R CA 1.473 57.467 56.100 -0.176 0.000 0.975 231 R CB -0.175 29.993 30.300 -0.219 0.000 0.865 231 R HN 0.243 nan 8.270 nan 0.000 0.447 232 Y N -0.499 119.809 120.300 0.014 0.000 2.393 232 Y HA 0.453 5.003 4.550 -0.000 0.000 0.341 232 Y C 0.100 176.018 175.900 0.031 0.000 0.988 232 Y CA -1.249 56.860 58.100 0.015 0.000 1.078 232 Y CB 1.513 39.972 38.460 -0.001 0.000 1.203 232 Y HN -0.027 nan 8.280 nan 0.000 0.453 233 A N 4.530 127.456 122.820 0.177 0.000 2.462 233 A HA 0.428 4.748 4.320 -0.000 0.000 0.243 233 A C -2.540 175.136 177.584 0.154 0.000 1.076 233 A CA -1.355 50.772 52.037 0.150 0.000 0.773 233 A CB -0.405 18.683 19.000 0.147 0.000 1.010 233 A HN 0.463 nan 8.150 nan 0.000 0.493 234 P HA 0.250 nan 4.420 nan 0.000 0.271 234 P C -0.763 176.613 177.300 0.127 0.000 1.216 234 P CA 0.295 63.534 63.100 0.231 0.000 0.771 234 P CB 0.340 32.386 31.700 0.578 0.000 0.864 235 I N 2.909 123.448 120.570 -0.053 0.000 2.331 235 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 235 I C 0.249 176.262 176.117 -0.173 0.000 0.998 235 I CA -0.800 60.442 61.300 -0.097 0.000 1.267 235 I CB 1.536 39.443 38.000 -0.154 0.000 1.386 235 I HN 0.093 nan 8.210 nan 0.000 0.476 236 V N 7.025 126.877 119.914 -0.102 0.000 2.483 236 V HA 0.555 4.675 4.120 -0.000 0.000 0.297 236 V C -0.658 175.381 176.094 -0.092 0.000 1.027 236 V CA -0.538 61.647 62.300 -0.192 0.000 0.855 236 V CB 1.564 33.252 31.823 -0.225 0.000 0.995 236 V HN 0.764 nan 8.190 nan 0.000 0.424 237 R N 6.631 127.082 120.500 -0.082 0.000 2.295 237 R HA 0.598 4.938 4.340 -0.000 0.000 0.324 237 R C -0.905 175.405 176.300 0.017 0.000 0.968 237 R CA -0.736 55.359 56.100 -0.008 0.000 0.837 237 R CB 1.707 32.017 30.300 0.018 0.000 1.133 237 R HN 0.720 nan 8.270 nan 0.000 0.450 238 L N 3.754 124.990 121.223 0.021 0.000 2.361 238 L HA 0.276 4.616 4.340 -0.000 0.000 0.278 238 L C -0.397 176.493 176.870 0.032 0.000 1.113 238 L CA -0.443 54.408 54.840 0.018 0.000 0.849 238 L CB 0.818 42.896 42.059 0.031 0.000 1.155 238 L HN 0.345 nan 8.230 nan 0.000 0.452 239 V N 2.855 122.766 119.914 -0.006 0.000 2.577 239 V HA 0.473 4.593 4.120 -0.000 0.000 0.303 239 V C 0.226 176.299 176.094 -0.034 0.000 1.042 239 V CA -0.812 61.505 62.300 0.029 0.000 0.872 239 V CB 1.793 33.697 31.823 0.136 0.000 0.998 239 V HN 0.822 nan 8.190 nan 0.000 0.423 240 A N 6.415 129.246 122.820 0.019 0.000 2.404 240 A HA 0.582 4.902 4.320 -0.000 0.000 0.273 240 A C 0.365 177.985 177.584 0.060 0.000 1.144 240 A CA -0.418 51.621 52.037 0.004 0.000 0.806 240 A CB -0.084 18.927 19.000 0.017 0.000 1.080 240 A HN 0.836 nan 8.150 nan 0.000 0.509 241 I N 1.113 121.703 120.570 0.034 0.000 2.775 241 I HA -0.038 4.132 4.170 -0.000 0.000 0.290 241 I C 0.202 176.484 176.117 0.275 0.000 1.203 241 I CA 0.271 61.697 61.300 0.211 0.000 1.433 241 I CB -0.715 37.387 38.000 0.169 0.000 1.354 241 I HN 0.811 nan 8.210 nan 0.000 0.579 242 N N 1.483 120.472 118.700 0.481 0.000 2.713 242 N HA -0.206 4.534 4.740 -0.000 0.000 0.251 242 N C 0.305 175.894 175.510 0.131 0.000 1.117 242 N CA 1.305 54.471 53.050 0.193 0.000 0.770 242 N CB -1.494 37.058 38.487 0.108 0.000 1.137 242 N HN 0.981 nan 8.380 nan 0.000 0.566 243 S N -0.502 115.302 115.700 0.174 0.000 2.730 243 S HA 0.533 5.003 4.470 -0.000 0.000 0.284 243 S C 1.495 176.175 174.600 0.134 0.000 1.153 243 S CA -0.430 57.836 58.200 0.110 0.000 0.995 243 S CB 1.705 64.956 63.200 0.084 0.000 1.058 243 S HN 0.026 nan 8.310 nan 0.000 0.552 244 I N 1.196 121.819 120.570 0.088 0.000 2.236 244 I HA -0.183 3.987 4.170 -0.000 0.000 0.249 244 I C 1.536 177.739 176.117 0.143 0.000 1.102 244 I CA 1.866 63.223 61.300 0.095 0.000 1.365 244 I CB -1.045 36.986 38.000 0.052 0.000 1.051 244 I HN 0.745 nan 8.210 nan 0.000 0.420 245 D N -0.377 120.108 120.400 0.142 0.000 2.106 245 D HA -0.290 4.350 4.640 -0.000 0.000 0.191 245 D C 2.145 178.587 176.300 0.237 0.000 0.997 245 D CA 2.052 56.150 54.000 0.163 0.000 0.834 245 D CB -0.489 40.390 40.800 0.132 0.000 0.956 245 D HN 0.646 nan 8.370 nan 0.000 0.448 246 H N -0.680 118.480 119.070 0.149 0.000 2.290 246 H HA -0.139 4.417 4.556 -0.000 0.000 0.298 246 H C 2.221 177.625 175.328 0.126 0.000 1.087 246 H CA 1.618 57.761 56.048 0.159 0.000 1.291 246 H CB 0.056 29.911 29.762 0.154 0.000 1.369 246 H HN 0.159 nan 8.280 nan 0.000 0.492 247 C N 0.425 119.887 119.300 0.271 0.000 2.393 247 C HA -0.141 4.319 4.460 -0.000 0.000 0.276 247 C C 2.736 177.910 174.990 0.308 0.000 1.215 247 C CA 1.059 60.238 59.018 0.268 0.000 1.743 247 C CB -0.972 26.932 27.740 0.273 0.000 2.044 247 C HN 0.608 nan 8.230 nan 0.000 0.464 248 R N 0.067 120.716 120.500 0.248 0.000 2.120 248 R HA -0.085 4.255 4.340 -0.000 0.000 0.234 248 R C 2.220 178.715 176.300 0.324 0.000 1.123 248 R CA 0.955 57.227 56.100 0.287 0.000 0.975 248 R CB -0.413 30.049 30.300 0.270 0.000 0.866 248 R HN 0.466 nan 8.270 nan 0.000 0.446 249 L N -0.139 121.241 121.223 0.260 0.000 2.131 249 L HA -0.089 4.251 4.340 -0.000 0.000 0.206 249 L C 1.917 178.895 176.870 0.180 0.000 1.087 249 L CA 1.542 56.503 54.840 0.202 0.000 0.767 249 L CB -0.431 41.735 42.059 0.178 0.000 0.917 249 L HN 0.101 nan 8.230 nan 0.000 0.441 250 F N -0.299 119.660 119.950 0.016 0.000 2.147 250 F HA -0.140 4.387 4.527 -0.000 0.000 0.291 250 F C 2.148 177.898 175.800 -0.082 0.000 1.093 250 F CA 1.131 59.055 58.000 -0.127 0.000 1.263 250 F CB -0.459 38.367 39.000 -0.291 0.000 1.036 250 F HN -0.067 nan 8.300 nan 0.000 0.481 251 F N 1.369 121.370 119.950 0.084 0.000 2.333 251 F HA 0.033 4.560 4.527 -0.000 0.000 0.300 251 F C 2.634 178.573 175.800 0.231 0.000 1.083 251 F CA 1.073 59.114 58.000 0.068 0.000 1.395 251 F CB -1.536 37.526 39.000 0.104 0.000 1.056 251 F HN 0.124 nan 8.300 nan 0.000 0.529 252 G N 0.476 109.550 108.800 0.456 0.000 2.450 252 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 252 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 252 G C 1.361 176.339 174.900 0.131 0.000 1.130 252 G CA 0.731 46.089 45.100 0.430 0.000 0.760 252 G HN 0.492 nan 8.290 nan 0.000 0.557 253 K N -0.397 119.992 120.400 -0.019 0.000 2.596 253 K HA 0.431 4.751 4.320 -0.000 0.000 0.211 253 K C 0.973 177.449 176.600 -0.208 0.000 1.046 253 K CA 0.031 56.247 56.287 -0.118 0.000 1.202 253 K CB 0.414 32.822 32.500 -0.153 0.000 0.925 253 K HN 0.255 nan 8.250 nan 0.000 0.486 254 K N -0.423 119.866 120.400 -0.185 0.000 2.613 254 K HA 0.181 4.501 4.320 -0.000 0.000 0.209 254 K C -0.402 175.734 176.600 -0.773 0.000 1.556 254 K CA -0.003 56.011 56.287 -0.456 0.000 1.017 254 K CB 0.660 32.852 32.500 -0.513 0.000 1.291 254 K HN 0.171 nan 8.250 nan 0.000 0.629 255 F N 0.273 120.287 119.950 0.106 0.000 2.897 255 F HA 0.245 4.772 4.527 -0.000 0.000 0.377 255 F C -0.317 175.530 175.800 0.080 0.000 0.917 255 F CA -0.388 57.687 58.000 0.126 0.000 1.079 255 F CB 0.648 39.771 39.000 0.204 0.000 1.068 255 F HN -0.121 nan 8.300 nan 0.000 0.581 256 D N 1.380 121.892 120.400 0.187 0.000 10.869 256 D HA -0.174 4.466 4.640 -0.000 0.000 0.365 256 D C 0.426 176.621 176.300 -0.175 0.000 3.075 256 D CA 1.438 55.417 54.000 -0.035 0.000 2.532 256 D CB 0.163 40.947 40.800 -0.028 0.000 1.131 256 D HN 0.235 nan 8.370 nan 0.000 0.972 257 K N -0.640 119.616 120.400 -0.241 0.000 2.009 257 K HA -0.300 4.020 4.320 -0.000 0.000 0.262 257 K C -0.434 176.000 176.600 -0.277 0.000 1.647 257 K CA 1.803 57.967 56.287 -0.205 0.000 0.655 257 K CB -0.771 31.675 32.500 -0.089 0.000 0.797 257 K HN 0.732 nan 8.250 nan 0.000 0.855 258 N N 1.063 119.689 118.700 -0.124 0.000 2.538 258 N HA 0.077 4.817 4.740 -0.000 0.000 0.291 258 N C -0.601 174.914 175.510 0.008 0.000 1.323 258 N CA 0.169 53.181 53.050 -0.062 0.000 0.934 258 N CB 0.751 39.215 38.487 -0.039 0.000 1.255 258 N HN 0.426 nan 8.380 nan 0.000 0.509 259 S N 0.325 116.048 115.700 0.038 0.000 2.576 259 S HA 0.094 4.564 4.470 -0.000 0.000 0.272 259 S C 1.436 176.087 174.600 0.084 0.000 1.352 259 S CA -0.531 57.717 58.200 0.080 0.000 1.021 259 S CB 1.971 65.255 63.200 0.139 0.000 0.887 259 S HN 0.338 nan 8.310 nan 0.000 0.542 260 R N 1.055 121.584 120.500 0.049 0.000 2.081 260 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 260 R C 2.097 178.384 176.300 -0.021 0.000 1.131 260 R CA 1.968 58.081 56.100 0.022 0.000 0.960 260 R CB -0.514 29.788 30.300 0.004 0.000 0.856 260 R HN 0.866 nan 8.270 nan 0.000 0.436 261 E N -1.031 119.125 120.200 -0.073 0.000 2.153 261 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 261 E C 1.552 177.876 176.600 -0.460 0.000 0.988 261 E CA 1.218 57.424 56.400 -0.323 0.000 0.811 261 E CB -0.168 29.269 29.700 -0.438 0.000 0.746 261 E HN 0.433 nan 8.360 nan 0.000 0.466 262 Y N 1.072 121.214 120.300 -0.262 0.000 2.070 262 Y HA -0.270 4.280 4.550 -0.000 0.000 0.279 262 Y C 2.300 178.105 175.900 -0.158 0.000 1.134 262 Y CA 1.488 59.500 58.100 -0.147 0.000 1.113 262 Y CB -0.331 38.151 38.460 0.036 0.000 0.981 262 Y HN 0.022 nan 8.280 nan 0.000 0.487 263 L N 0.934 122.193 121.223 0.060 0.000 2.079 263 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 263 L C 2.091 178.913 176.870 -0.080 0.000 1.081 263 L CA 2.007 56.832 54.840 -0.024 0.000 0.752 263 L CB -0.749 41.333 42.059 0.039 0.000 0.896 263 L HN 0.360 nan 8.230 nan 0.000 0.433 264 E N -0.787 119.391 120.200 -0.037 0.000 2.031 264 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 264 E C 1.950 178.514 176.600 -0.060 0.000 0.994 264 E CA 1.278 57.703 56.400 0.042 0.000 0.800 264 E CB -0.176 29.506 29.700 -0.030 0.000 0.752 264 E HN 0.554 nan 8.360 nan 0.000 0.447 265 N N 0.463 118.914 118.700 -0.416 0.000 2.120 265 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 265 N C 1.989 177.078 175.510 -0.702 0.000 1.024 265 N CA 0.848 53.444 53.050 -0.756 0.000 0.852 265 N CB -0.115 37.459 38.487 -1.522 0.000 1.003 265 N HN 0.004 nan 8.380 nan 0.000 0.424 266 V N 1.485 121.051 119.914 -0.580 0.000 2.307 266 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 266 V C 2.726 178.778 176.094 -0.070 0.000 1.045 266 V CA 2.229 64.384 62.300 -0.243 0.000 1.024 266 V CB -1.006 30.589 31.823 -0.380 0.000 0.651 266 V HN 0.531 nan 8.190 nan 0.000 0.449 267 T N -1.051 113.463 114.554 -0.068 0.000 2.737 267 T HA -0.119 4.231 4.350 -0.000 0.000 0.265 267 T C 1.968 176.740 174.700 0.120 0.000 1.038 267 T CA 1.475 63.575 62.100 0.001 0.000 1.144 267 T CB -0.554 68.267 68.868 -0.078 0.000 0.866 267 T HN 0.436 nan 8.240 nan 0.000 0.434 268 A N 2.644 125.608 122.820 0.241 0.000 1.908 268 A HA 0.390 4.710 4.320 -0.000 0.000 0.218 268 A C 1.918 179.483 177.584 -0.031 0.000 1.181 268 A CA 1.321 53.415 52.037 0.096 0.000 0.627 268 A CB -1.447 17.588 19.000 0.059 0.000 0.818 268 A HN 0.937 nan 8.150 nan 0.000 0.445 272 I N 0.613 121.043 120.570 -0.234 0.000 2.406 272 I HA -0.075 4.095 4.170 -0.000 0.000 0.249 272 I C 2.020 177.987 176.117 -0.250 0.000 1.122 272 I CA 1.598 62.693 61.300 -0.341 0.000 1.431 272 I CB 0.061 37.618 38.000 -0.739 0.000 1.087 272 I HN 0.273 nan 8.210 nan 0.000 0.424 273 L N 0.493 121.604 121.223 -0.187 0.000 2.478 273 L HA -0.068 4.272 4.340 -0.000 0.000 0.223 273 L C 2.529 179.366 176.870 -0.057 0.000 1.140 273 L CA 0.386 55.170 54.840 -0.092 0.000 0.842 273 L CB -0.562 41.476 42.059 -0.035 0.000 0.953 273 L HN 0.263 nan 8.230 nan 0.000 0.452 274 R N 1.280 121.743 120.500 -0.062 0.000 2.228 274 R HA -0.272 4.068 4.340 -0.000 0.000 0.259 274 R C 1.686 177.965 176.300 -0.036 0.000 1.183 274 R CA 2.303 58.378 56.100 -0.042 0.000 1.002 274 R CB -0.382 29.893 30.300 -0.041 0.000 0.879 274 R HN 0.585 nan 8.270 nan 0.000 0.467 275 D N -0.292 120.083 120.400 -0.042 0.000 2.213 275 D HA -0.136 4.504 4.640 -0.000 0.000 0.205 275 D C 1.086 177.370 176.300 -0.026 0.000 0.961 275 D CA 0.814 54.794 54.000 -0.033 0.000 0.853 275 D CB -0.224 40.554 40.800 -0.037 0.000 0.967 275 D HN 0.424 nan 8.370 nan 0.000 0.496 276 R N 0.168 120.654 120.500 -0.023 0.000 2.393 276 R HA 0.344 4.684 4.340 -0.000 0.000 0.244 276 R C 0.770 177.068 176.300 -0.002 0.000 0.920 276 R CA -0.459 55.633 56.100 -0.013 0.000 1.076 276 R CB 0.203 30.499 30.300 -0.007 0.000 1.119 276 R HN 0.080 nan 8.270 nan 0.000 0.524 277 L N 2.128 123.347 121.223 -0.006 0.000 2.706 277 L HA -0.110 4.230 4.340 -0.000 0.000 0.282 277 L C 0.740 177.605 176.870 -0.008 0.000 1.219 277 L CA 1.165 56.005 54.840 0.000 0.000 0.935 277 L CB 0.207 42.257 42.059 -0.016 0.000 1.204 277 L HN 0.687 nan 8.230 nan 0.000 0.491 278 G N 2.303 111.106 108.800 0.005 0.000 2.249 278 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.273 278 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.273 278 G C 0.176 175.045 174.900 -0.051 0.000 1.036 278 G CA 0.500 45.584 45.100 -0.027 0.000 0.824 278 G HN 0.928 nan 8.290 nan 0.000 0.504 279 T N -1.527 113.005 114.554 -0.036 0.000 2.786 279 T HA 0.704 5.054 4.350 -0.000 0.000 0.283 279 T C 0.387 175.049 174.700 -0.062 0.000 0.992 279 T CA -1.011 61.054 62.100 -0.058 0.000 0.954 279 T CB 2.054 70.897 68.868 -0.042 0.000 0.934 279 T HN 0.452 nan 8.240 nan 0.000 0.440 280 L N 3.857 125.005 121.223 -0.125 0.000 2.461 280 L HA 0.359 4.699 4.340 -0.000 0.000 0.272 280 L C -1.946 174.886 176.870 -0.063 0.000 1.197 280 L CA -2.019 52.739 54.840 -0.137 0.000 0.836 280 L CB -0.078 41.797 42.059 -0.307 0.000 1.105 280 L HN 0.431 nan 8.230 nan 0.000 0.477 281 P HA 0.136 nan 4.420 nan 0.000 0.272 281 P C -2.142 175.140 177.300 -0.030 0.000 1.230 281 P CA -1.290 61.789 63.100 -0.034 0.000 0.788 281 P CB 0.111 31.780 31.700 -0.052 0.000 0.949 282 P HA -0.218 nan 4.420 nan 0.000 0.216 282 P C 0.866 178.156 177.300 -0.017 0.000 1.153 282 P CA 1.596 64.680 63.100 -0.026 0.000 0.858 282 P CB -0.102 31.582 31.700 -0.026 0.000 0.789 283 D N -1.050 119.343 120.400 -0.012 0.000 2.116 283 D HA -0.148 4.492 4.640 -0.000 0.000 0.193 283 D C 1.774 178.068 176.300 -0.010 0.000 0.998 283 D CA 1.124 55.120 54.000 -0.006 0.000 0.836 283 D CB -0.753 40.055 40.800 0.013 0.000 0.951 283 D HN 0.067 nan 8.370 nan 0.000 0.449 284 L N 0.552 121.785 121.223 0.017 0.000 2.341 284 L HA 0.056 4.396 4.340 -0.000 0.000 0.214 284 L C 2.197 179.110 176.870 0.072 0.000 1.115 284 L CA 0.922 55.788 54.840 0.043 0.000 0.820 284 L CB -0.227 41.880 42.059 0.079 0.000 0.944 284 L HN -0.122 nan 8.230 nan 0.000 0.452 285 R N -0.101 120.408 120.500 0.015 0.000 2.094 285 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 285 R C -0.347 175.994 176.300 0.068 0.000 1.137 285 R CA 2.030 58.144 56.100 0.023 0.000 0.943 285 R CB -1.678 28.615 30.300 -0.012 0.000 0.850 285 R HN 0.333 nan 8.270 nan 0.000 0.433 286 P HA -0.166 nan 4.420 nan 0.000 0.215 286 P C 1.137 178.437 177.300 0.001 0.000 1.153 286 P CA 1.326 64.432 63.100 0.010 0.000 0.853 286 P CB -0.081 31.610 31.700 -0.014 0.000 0.788 287 I N -2.391 118.147 120.570 -0.054 0.000 2.194 287 I HA -0.307 3.863 4.170 -0.000 0.000 0.246 287 I C 2.220 178.249 176.117 -0.146 0.000 1.093 287 I CA 1.851 63.057 61.300 -0.156 0.000 1.355 287 I CB -0.636 37.160 38.000 -0.339 0.000 1.046 287 I HN -0.020 nan 8.210 nan 0.000 0.413 288 Y N -0.248 119.992 120.300 -0.101 0.000 2.243 288 Y HA -0.203 4.347 4.550 -0.000 0.000 0.293 288 Y C 2.988 178.855 175.900 -0.055 0.000 1.124 288 Y CA 1.533 59.584 58.100 -0.081 0.000 1.159 288 Y CB -0.462 37.948 38.460 -0.084 0.000 1.008 288 Y HN 0.108 nan 8.280 nan 0.000 0.527 289 S N -0.031 115.737 115.700 0.113 0.000 2.383 289 S HA -0.257 4.213 4.470 -0.000 0.000 0.229 289 S C 1.766 176.389 174.600 0.038 0.000 1.030 289 S CA 1.478 59.714 58.200 0.059 0.000 1.002 289 S CB -0.272 62.955 63.200 0.045 0.000 0.829 289 S HN 0.357 nan 8.310 nan 0.000 0.467 290 Q N 1.248 121.065 119.800 0.030 0.000 2.329 290 Q HA 0.227 4.567 4.340 -0.000 0.000 0.208 290 Q C 0.627 176.624 176.000 -0.005 0.000 0.934 290 Q CA 0.209 56.046 55.803 0.056 0.000 0.951 290 Q CB -0.354 28.433 28.738 0.082 0.000 1.017 290 Q HN 0.455 nan 8.270 nan 0.000 0.490 291 K N 0.219 120.574 120.400 -0.074 0.000 3.088 291 K HA -0.223 4.097 4.320 -0.000 0.000 0.273 291 K C -0.447 175.946 176.600 -0.346 0.000 1.111 291 K CA 0.898 57.074 56.287 -0.184 0.000 0.803 291 K CB -1.375 31.021 32.500 -0.175 0.000 1.226 291 K HN 0.586 nan 8.250 nan 0.000 0.485 292 L N -1.372 119.685 121.223 -0.278 0.000 4.351 292 L HA -0.294 4.046 4.340 -0.000 0.000 0.410 292 L C 1.248 178.011 176.870 -0.178 0.000 1.150 292 L CA 0.996 55.667 54.840 -0.282 0.000 0.961 292 L CB -1.625 40.252 42.059 -0.303 0.000 2.130 292 L HN 0.394 nan 8.230 nan 0.000 0.787 293 H N -1.237 117.829 119.070 -0.007 0.000 2.456 293 H HA -0.172 4.384 4.556 -0.000 0.000 0.296 293 H C 1.800 177.144 175.328 0.026 0.000 1.079 293 H CA 1.903 57.961 56.048 0.018 0.000 1.322 293 H CB -0.094 29.680 29.762 0.020 0.000 1.388 293 H HN 0.591 nan 8.280 nan 0.000 0.538 294 Y N 1.323 121.617 120.300 -0.010 0.000 2.425 294 Y HA -0.202 4.348 4.550 -0.000 0.000 0.285 294 Y C 1.975 177.807 175.900 -0.114 0.000 1.170 294 Y CA 0.986 59.041 58.100 -0.076 0.000 1.304 294 Y CB -0.329 38.046 38.460 -0.143 0.000 0.972 294 Y HN 0.114 nan 8.280 nan 0.000 0.558 295 L N -1.527 119.679 121.223 -0.028 0.000 2.607 295 L HA -0.011 4.329 4.340 -0.000 0.000 0.228 295 L C 1.860 178.761 176.870 0.051 0.000 1.123 295 L CA -0.214 54.582 54.840 -0.074 0.000 0.890 295 L CB -0.094 41.904 42.059 -0.103 0.000 1.103 295 L HN 0.028 nan 8.230 nan 0.000 0.468 296 V N 0.326 120.275 119.914 0.058 0.000 2.295 296 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 296 V C 2.481 178.608 176.094 0.055 0.000 1.049 296 V CA 2.069 64.437 62.300 0.113 0.000 1.024 296 V CB -0.309 31.599 31.823 0.142 0.000 0.648 296 V HN 0.536 nan 8.190 nan 0.000 0.447 297 E N -0.890 119.307 120.200 -0.005 0.000 2.033 297 E HA -0.340 4.010 4.350 -0.000 0.000 0.199 297 E C 2.055 178.656 176.600 0.002 0.000 1.011 297 E CA 2.340 58.725 56.400 -0.025 0.000 0.815 297 E CB -0.319 29.336 29.700 -0.074 0.000 0.755 297 E HN 0.710 nan 8.360 nan 0.000 0.451 298 W N 1.106 122.324 121.300 -0.137 0.000 2.392 298 W HA -0.120 4.540 4.660 -0.000 0.000 0.279 298 W C 1.803 178.292 176.519 -0.050 0.000 1.225 298 W CA 1.049 58.339 57.345 -0.091 0.000 1.233 298 W CB -0.079 29.304 29.460 -0.129 0.000 1.122 298 W HN 0.102 nan 8.180 nan 0.000 0.561 299 L N 0.204 121.452 121.223 0.042 0.000 2.141 299 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 299 L C 2.115 178.717 176.870 -0.447 0.000 1.094 299 L CA 1.488 56.223 54.840 -0.175 0.000 0.763 299 L CB -0.508 41.531 42.059 -0.033 0.000 0.908 299 L HN 0.060 nan 8.230 nan 0.000 0.437 300 E N -0.437 119.563 120.200 -0.333 0.000 2.216 300 E HA 0.034 4.384 4.350 -0.000 0.000 0.192 300 E C 0.132 176.576 176.600 -0.260 0.000 0.973 300 E CA 0.253 56.470 56.400 -0.304 0.000 0.851 300 E CB 0.321 29.937 29.700 -0.140 0.000 0.804 300 E HN 0.463 nan 8.360 nan 0.000 0.477 301 N N 1.806 120.341 118.700 -0.275 0.000 2.851 301 N HA 0.148 4.888 4.740 -0.000 0.000 0.248 301 N C -2.477 172.778 175.510 -0.425 0.000 1.221 301 N CA -1.154 51.744 53.050 -0.254 0.000 0.847 301 N CB 1.468 39.873 38.487 -0.137 0.000 1.150 301 N HN -0.058 nan 8.380 nan 0.000 0.507 302 P HA -0.053 nan 4.420 nan 0.000 0.242 302 P C 1.273 178.405 177.300 -0.280 0.000 1.198 302 P CA 1.046 63.655 63.100 -0.818 0.000 0.756 302 P CB 0.069 31.427 31.700 -0.570 0.000 0.911 303 T N -5.283 109.185 114.554 -0.144 0.000 3.040 303 T HA 0.091 4.441 4.350 -0.000 0.000 0.252 303 T C 0.856 175.614 174.700 0.097 0.000 1.064 303 T CA -0.010 62.103 62.100 0.023 0.000 1.110 303 T CB -0.757 68.113 68.868 0.004 0.000 0.921 303 T HN -0.191 nan 8.240 nan 0.000 0.480 304 V N 3.702 123.654 119.914 0.063 0.000 2.999 304 V HA 0.197 4.317 4.120 -0.000 0.000 0.307 304 V C -2.096 174.177 176.094 0.298 0.000 1.084 304 V CA -1.593 60.791 62.300 0.140 0.000 1.155 304 V CB -0.014 31.868 31.823 0.098 0.000 0.975 304 V HN 0.270 nan 8.190 nan 0.000 0.490 305 P HA -0.050 nan 4.420 nan 0.000 0.269 305 P C -0.144 177.239 177.300 0.137 0.000 1.209 305 P CA -0.259 62.961 63.100 0.200 0.000 0.776 305 P CB 0.364 32.142 31.700 0.131 0.000 0.876 306 W N 5.541 126.632 121.300 -0.348 0.000 2.347 306 W HA 0.002 4.662 4.660 -0.000 0.000 0.333 306 W C -1.813 174.531 176.519 -0.293 0.000 1.383 306 W CA -1.427 55.475 57.345 -0.738 0.000 1.283 306 W CB 0.336 29.036 29.460 -1.267 0.000 1.253 306 W HN 0.484 nan 8.180 nan 0.000 0.563 307 P HA -0.060 nan 4.420 nan 0.000 0.223 307 P C 0.154 177.327 177.300 -0.211 0.000 1.151 307 P CA 1.252 64.162 63.100 -0.318 0.000 0.787 307 P CB 0.216 31.735 31.700 -0.302 0.000 0.788 308 L N -0.030 120.877 121.223 -0.528 0.000 2.379 308 L HA 0.387 4.727 4.340 -0.000 0.000 0.269 308 L C -2.103 174.877 176.870 0.182 0.000 1.084 308 L CA -2.652 52.101 54.840 -0.145 0.000 0.802 308 L CB 0.105 42.080 42.059 -0.140 0.000 1.175 308 L HN -0.266 nan 8.230 nan 0.000 0.448 309 P HA 0.036 nan 4.420 nan 0.000 0.270 309 P C -1.027 176.447 177.300 0.291 0.000 1.223 309 P CA -0.321 62.929 63.100 0.250 0.000 0.785 309 P CB 0.376 32.253 31.700 0.296 0.000 0.923 310 D N 0.555 121.026 120.400 0.119 0.000 2.368 310 D HA 0.051 4.691 4.640 -0.000 0.000 0.240 310 D C 0.710 176.666 176.300 -0.575 0.000 1.169 310 D CA -0.185 53.757 54.000 -0.097 0.000 0.906 310 D CB 0.284 41.051 40.800 -0.054 0.000 1.187 310 D HN 0.349 nan 8.370 nan 0.000 0.435 311 I N 2.183 122.026 120.570 -1.211 0.000 3.045 311 I HA -0.203 3.967 4.170 -0.000 0.000 0.306 311 I C -0.106 175.499 176.117 -0.854 0.000 1.232 311 I CA 0.142 60.293 61.300 -1.916 0.000 1.415 311 I CB -0.224 37.052 38.000 -1.207 0.000 1.364 311 I HN 0.217 nan 8.210 nan 0.000 0.538 312 Y N 7.908 127.859 120.300 -0.582 0.000 2.717 312 Y HA 0.072 4.622 4.550 -0.000 0.000 0.330 312 Y C -1.759 173.944 175.900 -0.327 0.000 1.217 312 Y CA -1.794 56.195 58.100 -0.185 0.000 1.506 312 Y CB -0.299 38.200 38.460 0.065 0.000 1.268 312 Y HN 0.522 nan 8.280 nan 0.000 0.561 313 P HA 0.188 nan 4.420 nan 0.000 0.274 313 P C -0.899 175.850 177.300 -0.917 0.000 1.231 313 P CA -0.253 62.357 63.100 -0.817 0.000 0.790 313 P CB 0.809 32.347 31.700 -0.270 0.000 0.951 314 L N 1.434 121.756 121.223 -1.502 0.000 2.346 314 L HA 0.461 4.801 4.340 -0.000 0.000 0.274 314 L C 0.605 177.275 176.870 -0.334 0.000 1.007 314 L CA -1.103 53.283 54.840 -0.758 0.000 0.818 314 L CB 1.435 43.032 42.059 -0.769 0.000 1.284 314 L HN 0.208 nan 8.230 nan 0.000 0.424 315 K N 2.083 122.324 120.400 -0.265 0.000 2.295 315 K HA 0.168 4.488 4.320 -0.000 0.000 0.270 315 K C -0.588 175.855 176.600 -0.261 0.000 1.011 315 K CA -0.467 55.614 56.287 -0.343 0.000 0.953 315 K CB 0.528 32.634 32.500 -0.657 0.000 0.956 315 K HN 0.526 nan 8.250 nan 0.000 0.477 316 Q N 2.652 122.401 119.800 -0.086 0.000 2.344 316 Q HA 0.108 4.448 4.340 -0.000 0.000 0.253 316 Q C -0.887 175.007 176.000 -0.177 0.000 1.050 316 Q CA -0.031 55.775 55.803 0.004 0.000 0.912 316 Q CB 0.107 28.909 28.738 0.107 0.000 1.258 316 Q HN 0.368 nan 8.270 nan 0.000 0.443 317 Y N 0.817 121.130 120.300 0.021 0.000 2.307 317 Y HA 0.169 4.719 4.550 -0.000 0.000 0.324 317 Y C 0.992 176.841 175.900 -0.085 0.000 1.238 317 Y CA -0.165 57.910 58.100 -0.042 0.000 1.280 317 Y CB 1.103 39.519 38.460 -0.073 0.000 1.248 317 Y HN 0.367 nan 8.280 nan 0.000 0.508 318 T N 0.799 115.394 114.554 0.067 0.000 2.943 318 T HA 0.228 4.578 4.350 -0.000 0.000 0.284 318 T C 0.270 174.890 174.700 -0.133 0.000 1.015 318 T CA -0.830 61.260 62.100 -0.018 0.000 1.042 318 T CB 1.423 70.286 68.868 -0.007 0.000 1.055 318 T HN 0.674 nan 8.240 nan 0.000 0.500 322 V N 1.987 121.722 119.914 -0.298 0.000 2.358 322 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 322 V C 2.396 178.350 176.094 -0.234 0.000 1.047 322 V CA 1.902 63.978 62.300 -0.373 0.000 1.035 322 V CB -0.251 31.117 31.823 -0.758 0.000 0.658 322 V HN 0.184 nan 8.190 nan 0.000 0.452 323 E N -0.055 120.030 120.200 -0.191 0.000 2.038 323 E HA -0.281 4.069 4.350 -0.000 0.000 0.195 323 E C 2.470 179.031 176.600 -0.065 0.000 1.000 323 E CA 1.548 57.885 56.400 -0.105 0.000 0.803 323 E CB -0.209 29.448 29.700 -0.071 0.000 0.750 323 E HN 0.408 nan 8.360 nan 0.000 0.448 324 R N 0.450 120.910 120.500 -0.066 0.000 2.091 324 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 324 R C 2.522 178.797 176.300 -0.042 0.000 1.136 324 R CA 1.585 57.661 56.100 -0.041 0.000 0.959 324 R CB -0.258 30.019 30.300 -0.038 0.000 0.856 324 R HN 0.004 nan 8.270 nan 0.000 0.437 325 S N 0.280 115.935 115.700 -0.076 0.000 2.356 325 S HA -0.050 4.420 4.470 -0.000 0.000 0.223 325 S C 1.865 176.451 174.600 -0.023 0.000 1.032 325 S CA 0.994 59.148 58.200 -0.076 0.000 1.005 325 S CB -0.106 63.010 63.200 -0.141 0.000 0.867 325 S HN 0.364 nan 8.310 nan 0.000 0.449 326 L N 1.105 122.322 121.223 -0.009 0.000 2.291 326 L HA 0.017 4.357 4.340 -0.000 0.000 0.214 326 L C 2.277 179.256 176.870 0.182 0.000 1.120 326 L CA 0.381 55.279 54.840 0.097 0.000 0.799 326 L CB -0.387 41.681 42.059 0.015 0.000 0.925 326 L HN 0.365 nan 8.230 nan 0.000 0.446 327 L N -0.196 121.084 121.223 0.095 0.000 1.955 327 L HA -0.146 4.194 4.340 -0.000 0.000 0.213 327 L C 1.875 178.781 176.870 0.059 0.000 1.072 327 L CA 1.615 56.507 54.840 0.087 0.000 0.755 327 L CB -0.901 41.183 42.059 0.043 0.000 0.888 327 L HN 0.461 nan 8.230 nan 0.000 0.432 328 T N 0.000 114.573 114.554 0.031 0.000 3.816 328 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 328 T CA 0.000 62.108 62.100 0.013 0.000 1.349 328 T CB 0.000 68.869 68.868 0.002 0.000 0.612 328 T HN 0.000 nan 8.240 nan 0.000 0.658