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 1z19_1_A DATA FIRST_RESID 75 DATA SEQUENCE TLHSWLDRYE KILASRGIKQ KTLINYXSKI KAIRRGLPDA PLEDITTKEI DATA SEQUENCE AAXLNGYIDE GKAASAKLIR STLSDAFREA IAEGHITTNH VAATRAAKSK DATA SEQUENCE VRRSRLTADE YLKIYQAAES SPCWLRLAXE LAVVTGQRVG DLCEXKWSDI DATA SEQUENCE VDGYLYVEQS KTGVKIAIPT ALHIDALGIS XKETLDKCKE ILGGETIIAS DATA SEQUENCE TRREPLSSGT VSRYFXRARK ASGLSFEGDP PTFHELRSLS ARLYEKQISD DATA SEQUENCE KFAQHLLGHK SDTXXXXXXX XXXXEWDKIE IK 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 75 T HA 0.000 nan 4.350 nan 0.000 0.228 75 T C 0.000 174.731 174.700 0.051 0.000 1.109 75 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 75 T CB 0.000 68.853 68.868 -0.026 0.000 0.612 76 L N 1.578 122.835 121.223 0.057 0.000 1.997 76 L HA -0.175 4.165 4.340 0.000 0.000 0.216 76 L C 2.232 179.304 176.870 0.336 0.000 1.074 76 L CA 2.211 57.169 54.840 0.197 0.000 0.763 76 L CB -0.709 41.483 42.059 0.221 0.000 0.890 76 L HN 0.843 nan 8.230 nan 0.000 0.434 77 H N -1.991 117.130 119.070 0.085 0.000 2.428 77 H HA -0.036 4.520 4.556 -0.000 0.000 0.296 77 H C 2.120 177.485 175.328 0.061 0.000 1.062 77 H CA 0.822 56.911 56.048 0.068 0.000 1.350 77 H CB 0.086 29.876 29.762 0.046 0.000 1.403 77 H HN 0.407 nan 8.280 nan 0.000 0.533 78 S N 0.511 116.327 115.700 0.194 0.000 2.423 78 S HA -0.161 4.309 4.470 0.000 0.000 0.231 78 S C 1.659 176.348 174.600 0.147 0.000 1.014 78 S CA 0.633 58.908 58.200 0.125 0.000 0.965 78 S CB -0.186 63.065 63.200 0.085 0.000 0.785 78 S HN 0.571 nan 8.310 nan 0.000 0.495 79 W N 2.165 123.449 121.300 -0.027 0.000 2.480 79 W HA 0.080 4.740 4.660 -0.000 0.000 0.299 79 W C 1.378 177.923 176.519 0.043 0.000 1.187 79 W CA 0.355 57.669 57.345 -0.052 0.000 1.347 79 W CB -0.264 29.121 29.460 -0.124 0.000 1.121 79 W HN 0.216 nan 8.180 nan 0.000 0.533 80 L N 0.887 122.106 121.223 -0.007 0.000 2.189 80 L HA -0.279 4.061 4.340 0.000 0.000 0.214 80 L C 2.130 178.929 176.870 -0.119 0.000 1.097 80 L CA 1.507 56.306 54.840 -0.067 0.000 0.764 80 L CB -0.826 41.246 42.059 0.020 0.000 0.900 80 L HN -0.071 nan 8.230 nan 0.000 0.436 81 D N -0.320 120.021 120.400 -0.099 0.000 2.097 81 D HA -0.189 4.451 4.640 0.000 0.000 0.197 81 D C 2.245 178.433 176.300 -0.187 0.000 0.984 81 D CA 1.089 55.029 54.000 -0.100 0.000 0.826 81 D CB 0.016 40.794 40.800 -0.036 0.000 0.973 81 D HN 0.158 nan 8.370 nan 0.000 0.460 82 R N -0.093 120.233 120.500 -0.290 0.000 2.075 82 R HA -0.175 4.165 4.340 0.000 0.000 0.232 82 R C 2.289 178.266 176.300 -0.538 0.000 1.126 82 R CA 1.013 56.882 56.100 -0.386 0.000 0.963 82 R CB -0.988 29.060 30.300 -0.420 0.000 0.858 82 R HN 0.151 nan 8.270 nan 0.000 0.435 83 Y N 1.648 121.372 120.300 -0.960 0.000 2.193 83 Y HA -0.222 4.329 4.550 0.000 0.000 0.285 83 Y C 1.612 177.286 175.900 -0.376 0.000 1.166 83 Y CA 2.257 59.911 58.100 -0.743 0.000 1.181 83 Y CB -0.190 37.831 38.460 -0.731 0.000 0.976 83 Y HN 0.277 nan 8.280 nan 0.000 0.520 84 E N -0.000 119.974 120.200 -0.376 0.000 2.031 84 E HA -0.238 4.112 4.350 0.000 0.000 0.193 84 E C 2.113 178.534 176.600 -0.298 0.000 0.994 84 E CA 1.645 57.842 56.400 -0.337 0.000 0.800 84 E CB -0.192 29.404 29.700 -0.174 0.000 0.752 84 E HN 0.457 nan 8.360 nan 0.000 0.447 85 K N 0.427 120.687 120.400 -0.232 0.000 2.211 85 K HA -0.129 4.191 4.320 0.000 0.000 0.204 85 K C 2.068 178.560 176.600 -0.180 0.000 1.047 85 K CA 0.867 57.053 56.287 -0.169 0.000 0.935 85 K CB -0.071 32.353 32.500 -0.126 0.000 0.728 85 K HN 0.170 nan 8.250 nan 0.000 0.452 86 I N 0.820 121.240 120.570 -0.250 0.000 2.202 86 I HA -0.272 3.898 4.170 0.000 0.000 0.242 86 I C 2.096 178.074 176.117 -0.231 0.000 1.091 86 I CA 1.129 62.304 61.300 -0.208 0.000 1.368 86 I CB -0.194 37.680 38.000 -0.210 0.000 1.058 86 I HN 0.119 nan 8.210 nan 0.000 0.410 87 L N 0.618 121.615 121.223 -0.376 0.000 2.079 87 L HA -0.212 4.129 4.340 0.000 0.000 0.210 87 L C 2.817 179.596 176.870 -0.152 0.000 1.081 87 L CA 1.296 55.947 54.840 -0.317 0.000 0.752 87 L CB -0.745 41.044 42.059 -0.449 0.000 0.896 87 L HN 0.245 nan 8.230 nan 0.000 0.433 88 A N -0.826 121.906 122.820 -0.145 0.000 2.024 88 A HA -0.171 4.149 4.320 0.000 0.000 0.220 88 A C 2.384 179.931 177.584 -0.062 0.000 1.164 88 A CA 2.054 54.040 52.037 -0.084 0.000 0.643 88 A CB -0.387 18.562 19.000 -0.084 0.000 0.806 88 A HN 0.414 nan 8.150 nan 0.000 0.451 89 S N -1.426 114.232 115.700 -0.071 0.000 2.524 89 S HA 0.049 4.519 4.470 0.000 0.000 0.216 89 S C 1.707 176.287 174.600 -0.034 0.000 0.987 89 S CA 0.357 58.529 58.200 -0.046 0.000 0.909 89 S CB -0.090 63.084 63.200 -0.043 0.000 0.781 89 S HN 0.666 nan 8.310 nan 0.000 0.521 90 R N 1.839 122.314 120.500 -0.041 0.000 2.200 90 R HA -0.043 4.297 4.340 0.000 0.000 0.234 90 R C 0.854 177.154 176.300 0.000 0.000 1.127 90 R CA 0.873 56.961 56.100 -0.019 0.000 0.989 90 R CB -0.462 29.825 30.300 -0.021 0.000 0.869 90 R HN 0.393 nan 8.270 nan 0.000 0.459 91 G N 1.195 109.994 108.800 -0.002 0.000 2.473 91 G HA2 -0.209 3.751 3.960 0.000 0.000 0.289 91 G HA3 -0.209 3.751 3.960 0.000 0.000 0.289 91 G C -0.204 174.702 174.900 0.010 0.000 1.084 91 G CA 0.402 45.503 45.100 0.001 0.000 1.215 91 G HN 0.488 nan 8.290 nan 0.000 0.527 92 I N -3.599 116.978 120.570 0.011 0.000 3.264 92 I HA 0.770 4.940 4.170 0.000 0.000 0.315 92 I C 0.086 176.196 176.117 -0.011 0.000 1.154 92 I CA -1.869 59.437 61.300 0.011 0.000 0.962 92 I CB 1.632 39.660 38.000 0.046 0.000 1.265 92 I HN 0.003 nan 8.210 nan 0.000 0.463 93 K N 1.272 121.654 120.400 -0.030 0.000 2.185 93 K HA 0.158 4.478 4.320 0.000 0.000 0.271 93 K C 0.659 177.229 176.600 -0.050 0.000 1.013 93 K CA -0.389 55.874 56.287 -0.039 0.000 0.943 93 K CB 1.325 33.798 32.500 -0.045 0.000 0.998 93 K HN 0.647 nan 8.250 nan 0.000 0.468 94 Q N 1.900 121.674 119.800 -0.042 0.000 2.118 94 Q HA -0.327 4.013 4.340 0.000 0.000 0.211 94 Q C 1.738 177.703 176.000 -0.059 0.000 0.998 94 Q CA 2.128 57.905 55.803 -0.043 0.000 0.872 94 Q CB 0.038 28.753 28.738 -0.037 0.000 0.925 94 Q HN 0.415 nan 8.270 nan 0.000 0.414 95 K N -0.242 120.116 120.400 -0.070 0.000 2.026 95 K HA -0.109 4.211 4.320 0.000 0.000 0.208 95 K C 1.899 178.418 176.600 -0.134 0.000 1.048 95 K CA 2.270 58.505 56.287 -0.087 0.000 0.929 95 K CB -0.700 31.751 32.500 -0.082 0.000 0.713 95 K HN 0.243 nan 8.250 nan 0.000 0.439 96 T N 1.760 116.214 114.554 -0.166 0.000 2.622 96 T HA -0.175 4.175 4.350 0.000 0.000 0.266 96 T C 1.596 176.082 174.700 -0.356 0.000 1.047 96 T CA 1.532 63.447 62.100 -0.308 0.000 1.159 96 T CB -0.492 68.214 68.868 -0.270 0.000 0.863 96 T HN 0.224 nan 8.240 nan 0.000 0.422 97 L N 1.236 122.373 121.223 -0.143 0.000 2.043 97 L HA -0.060 4.280 4.340 0.000 0.000 0.212 97 L C 2.165 179.028 176.870 -0.012 0.000 1.075 97 L CA 1.545 56.386 54.840 0.001 0.000 0.752 97 L CB -0.871 41.198 42.059 0.016 0.000 0.891 97 L HN 0.331 nan 8.230 nan 0.000 0.432 98 I N -0.340 120.197 120.570 -0.054 0.000 2.226 98 I HA -0.305 3.865 4.170 0.000 0.000 0.245 98 I C 2.160 178.251 176.117 -0.043 0.000 1.100 98 I CA 1.163 62.440 61.300 -0.037 0.000 1.374 98 I CB -0.631 37.342 38.000 -0.045 0.000 1.057 98 I HN 0.381 nan 8.210 nan 0.000 0.413 99 N N 0.188 118.819 118.700 -0.115 0.000 2.104 99 N HA -0.168 4.572 4.740 0.000 0.000 0.190 99 N C 0.773 176.267 175.510 -0.025 0.000 1.024 99 N CA 1.140 54.117 53.050 -0.122 0.000 0.853 99 N CB -0.414 37.929 38.487 -0.240 0.000 1.008 99 N HN 0.188 nan 8.380 nan 0.000 0.424 103 K N 1.953 122.387 120.400 0.057 0.000 2.063 103 K HA 0.087 4.407 4.320 0.000 0.000 0.208 103 K C 1.814 178.435 176.600 0.036 0.000 1.048 103 K CA 1.641 57.951 56.287 0.038 0.000 0.928 103 K CB -0.731 31.817 32.500 0.079 0.000 0.713 103 K HN 0.545 nan 8.250 nan 0.000 0.442 104 I N 1.442 122.052 120.570 0.068 0.000 2.163 104 I HA -0.314 3.856 4.170 0.000 0.000 0.243 104 I C 2.700 178.825 176.117 0.014 0.000 1.085 104 I CA 1.403 62.736 61.300 0.055 0.000 1.347 104 I CB -0.282 37.763 38.000 0.074 0.000 1.044 104 I HN 0.212 nan 8.210 nan 0.000 0.408 105 K N 1.313 121.721 120.400 0.013 0.000 2.103 105 K HA -0.214 4.106 4.320 0.000 0.000 0.207 105 K C 2.166 178.780 176.600 0.022 0.000 1.048 105 K CA 1.531 57.818 56.287 0.000 0.000 0.930 105 K CB -0.118 32.389 32.500 0.011 0.000 0.716 105 K HN 0.319 nan 8.250 nan 0.000 0.444 106 A N 1.313 124.160 122.820 0.045 0.000 1.933 106 A HA -0.122 4.198 4.320 0.000 0.000 0.218 106 A C 2.051 179.685 177.584 0.083 0.000 1.175 106 A CA 1.422 53.518 52.037 0.098 0.000 0.628 106 A CB -0.492 18.550 19.000 0.071 0.000 0.814 106 A HN 0.357 nan 8.150 nan 0.000 0.444 107 I N -1.106 119.484 120.570 0.033 0.000 2.252 107 I HA -0.239 3.931 4.170 0.000 0.000 0.245 107 I C 2.739 178.880 176.117 0.040 0.000 1.102 107 I CA 1.114 62.437 61.300 0.039 0.000 1.385 107 I CB -0.377 37.639 38.000 0.026 0.000 1.064 107 I HN 0.278 nan 8.210 nan 0.000 0.414 108 R N 0.729 121.204 120.500 -0.042 0.000 2.105 108 R HA -0.135 4.205 4.340 0.000 0.000 0.239 108 R C 2.174 178.462 176.300 -0.020 0.000 1.135 108 R CA 1.322 57.309 56.100 -0.189 0.000 0.967 108 R CB -0.245 29.895 30.300 -0.268 0.000 0.861 108 R HN 0.389 nan 8.270 nan 0.000 0.442 109 R N -0.938 119.583 120.500 0.035 0.000 2.297 109 R HA 0.046 4.386 4.340 0.000 0.000 0.197 109 R C 1.775 178.135 176.300 0.099 0.000 0.943 109 R CA 0.524 56.667 56.100 0.072 0.000 1.038 109 R CB 0.456 30.793 30.300 0.060 0.000 0.957 109 R HN 0.237 nan 8.270 nan 0.000 0.484 110 G N -0.115 108.756 108.800 0.119 0.000 2.850 110 G HA2 0.207 4.167 3.960 0.000 0.000 0.211 110 G HA3 0.207 4.167 3.960 0.000 0.000 0.211 110 G C 0.315 175.288 174.900 0.121 0.000 1.124 110 G CA -0.078 45.101 45.100 0.131 0.000 0.769 110 G HN -0.027 nan 8.290 nan 0.000 0.535 111 L N 0.397 121.711 121.223 0.151 0.000 2.371 111 L HA 0.450 4.790 4.340 0.000 0.000 0.262 111 L C -2.493 174.488 176.870 0.185 0.000 1.006 111 L CA -2.257 52.673 54.840 0.151 0.000 0.818 111 L CB 2.705 44.856 42.059 0.154 0.000 1.354 111 L HN -0.180 nan 8.230 nan 0.000 0.415 112 P HA 0.039 nan 4.420 nan 0.000 0.272 112 P C -0.980 176.214 177.300 -0.177 0.000 1.240 112 P CA -0.258 62.831 63.100 -0.018 0.000 0.791 112 P CB 0.497 32.183 31.700 -0.023 0.000 0.978 113 D N 0.282 120.430 120.400 -0.421 0.000 2.943 113 D HA 0.367 5.007 4.640 0.000 0.000 0.249 113 D C -0.305 175.841 176.300 -0.257 0.000 1.231 113 D CA -0.300 53.297 54.000 -0.672 0.000 0.979 113 D CB -0.833 39.450 40.800 -0.861 0.000 1.053 113 D HN 0.317 nan 8.370 nan 0.000 0.504 114 A N 1.758 124.492 122.820 -0.144 0.000 2.248 114 A HA 0.710 5.030 4.320 0.000 0.000 0.316 114 A C -2.445 175.097 177.584 -0.071 0.000 1.101 114 A CA -1.521 50.465 52.037 -0.084 0.000 0.875 114 A CB 0.437 19.404 19.000 -0.055 0.000 1.207 114 A HN 0.258 nan 8.150 nan 0.000 0.504 115 P HA 0.149 nan 4.420 nan 0.000 0.268 115 P C 0.817 178.056 177.300 -0.102 0.000 1.204 115 P CA -0.092 62.960 63.100 -0.079 0.000 0.768 115 P CB 0.390 32.050 31.700 -0.067 0.000 0.842 116 L N 2.391 123.519 121.223 -0.158 0.000 2.034 116 L HA -0.339 4.001 4.340 0.000 0.000 0.217 116 L C 2.753 179.505 176.870 -0.197 0.000 1.077 116 L CA 2.541 57.229 54.840 -0.253 0.000 0.769 116 L CB -1.532 40.261 42.059 -0.443 0.000 0.890 116 L HN 0.455 nan 8.230 nan 0.000 0.435 117 E N 0.318 120.427 120.200 -0.152 0.000 2.171 117 E HA -0.282 4.068 4.350 0.000 0.000 0.197 117 E C 1.715 178.251 176.600 -0.108 0.000 0.997 117 E CA 1.862 58.198 56.400 -0.106 0.000 0.810 117 E CB -1.412 28.242 29.700 -0.076 0.000 0.738 117 E HN 0.761 nan 8.360 nan 0.000 0.467 118 D N -0.385 119.958 120.400 -0.095 0.000 2.339 118 D HA 0.389 5.029 4.640 0.000 0.000 0.217 118 D C 0.954 177.203 176.300 -0.086 0.000 1.050 118 D CA 0.118 54.067 54.000 -0.085 0.000 0.856 118 D CB -0.251 40.514 40.800 -0.060 0.000 0.922 118 D HN 0.547 nan 8.370 nan 0.000 0.518 119 I N 2.269 122.797 120.570 -0.070 0.000 2.347 119 I HA 0.153 4.323 4.170 0.000 0.000 0.294 119 I C 0.227 176.295 176.117 -0.081 0.000 1.090 119 I CA -0.248 61.048 61.300 -0.007 0.000 1.314 119 I CB 1.120 39.205 38.000 0.141 0.000 1.423 119 I HN -0.003 nan 8.210 nan 0.000 0.503 120 T N 4.383 118.887 114.554 -0.083 0.000 2.899 120 T HA 0.047 4.397 4.350 0.000 0.000 0.295 120 T C 1.496 176.188 174.700 -0.014 0.000 1.033 120 T CA -0.348 61.691 62.100 -0.102 0.000 1.084 120 T CB 1.421 70.257 68.868 -0.053 0.000 0.979 120 T HN 0.599 nan 8.240 nan 0.000 0.532 121 T N 1.941 116.524 114.554 0.048 0.000 2.746 121 T HA -0.119 4.231 4.350 0.000 0.000 0.267 121 T C 2.082 176.801 174.700 0.032 0.000 1.039 121 T CA 1.175 63.322 62.100 0.078 0.000 1.142 121 T CB -0.147 68.796 68.868 0.125 0.000 0.866 121 T HN 0.549 nan 8.240 nan 0.000 0.444 122 K N 0.888 121.305 120.400 0.028 0.000 2.044 122 K HA -0.210 4.110 4.320 0.000 0.000 0.210 122 K C 2.243 178.852 176.600 0.014 0.000 1.049 122 K CA 1.778 58.076 56.287 0.018 0.000 0.927 122 K CB -0.077 32.432 32.500 0.014 0.000 0.713 122 K HN 0.442 nan 8.250 nan 0.000 0.443 123 E N 0.360 120.566 120.200 0.011 0.000 2.031 123 E HA -0.197 4.153 4.350 0.000 0.000 0.193 123 E C 2.149 178.761 176.600 0.019 0.000 0.994 123 E CA 1.598 58.008 56.400 0.017 0.000 0.800 123 E CB -0.178 29.533 29.700 0.018 0.000 0.752 123 E HN 0.335 nan 8.360 nan 0.000 0.447 124 I N 1.341 121.915 120.570 0.007 0.000 2.151 124 I HA -0.339 3.831 4.170 0.000 0.000 0.243 124 I C 2.610 178.725 176.117 -0.003 0.000 1.080 124 I CA 1.249 62.541 61.300 -0.014 0.000 1.339 124 I CB -0.427 37.535 38.000 -0.064 0.000 1.039 124 I HN 0.106 nan 8.210 nan 0.000 0.409 125 A N 0.794 123.615 122.820 0.001 0.000 1.908 125 A HA -0.026 4.294 4.320 0.000 0.000 0.218 125 A C 1.792 179.392 177.584 0.026 0.000 1.181 125 A CA 1.294 53.337 52.037 0.009 0.000 0.627 125 A CB -0.910 18.096 19.000 0.010 0.000 0.818 125 A HN 0.418 nan 8.150 nan 0.000 0.445 129 N N 1.181 119.937 118.700 0.092 0.000 2.300 129 N HA -0.037 4.703 4.740 0.000 0.000 0.179 129 N C 1.677 177.237 175.510 0.084 0.000 1.016 129 N CA 1.466 54.561 53.050 0.074 0.000 0.876 129 N CB 0.007 38.521 38.487 0.044 0.000 0.979 129 N HN 0.406 nan 8.380 nan 0.000 0.432 130 G N 0.094 108.950 108.800 0.094 0.000 2.469 130 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 130 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 130 G C 1.253 176.147 174.900 -0.011 0.000 1.150 130 G CA 0.702 45.817 45.100 0.025 0.000 0.763 130 G HN 0.300 nan 8.290 nan 0.000 0.561 131 Y N 0.392 120.695 120.300 0.004 0.000 2.184 131 Y HA 0.107 4.657 4.550 -0.000 0.000 0.290 131 Y C 2.797 178.700 175.900 0.004 0.000 1.129 131 Y CA 0.635 58.738 58.100 0.005 0.000 1.144 131 Y CB -0.253 38.209 38.460 0.004 0.000 0.995 131 Y HN 0.100 nan 8.280 nan 0.000 0.513 132 I N -0.016 120.655 120.570 0.169 0.000 2.151 132 I HA -0.352 3.818 4.170 0.000 0.000 0.243 132 I C 1.799 177.949 176.117 0.056 0.000 1.080 132 I CA 1.599 62.955 61.300 0.093 0.000 1.339 132 I CB -0.388 37.652 38.000 0.066 0.000 1.039 132 I HN 0.212 nan 8.210 nan 0.000 0.409 133 D N 0.824 121.248 120.400 0.040 0.000 2.149 133 D HA -0.184 4.456 4.640 0.000 0.000 0.198 133 D C 1.732 178.036 176.300 0.005 0.000 0.990 133 D CA 1.203 55.213 54.000 0.016 0.000 0.839 133 D CB -0.255 40.547 40.800 0.005 0.000 0.948 133 D HN 0.456 nan 8.370 nan 0.000 0.460 134 E N -0.378 119.819 120.200 -0.005 0.000 2.463 134 E HA 0.181 4.531 4.350 0.000 0.000 0.191 134 E C 1.100 177.707 176.600 0.012 0.000 1.083 134 E CA 0.226 56.617 56.400 -0.016 0.000 0.872 134 E CB 0.129 29.794 29.700 -0.059 0.000 0.966 134 E HN 0.282 nan 8.360 nan 0.000 0.491 135 G N 2.320 111.137 108.800 0.028 0.000 2.168 135 G HA2 -0.346 3.614 3.960 0.000 0.000 0.263 135 G HA3 -0.346 3.614 3.960 0.000 0.000 0.263 135 G C 0.448 175.379 174.900 0.052 0.000 0.977 135 G CA 0.336 45.458 45.100 0.036 0.000 0.659 135 G HN 0.269 nan 8.290 nan 0.000 0.533 136 K N 0.524 120.972 120.400 0.080 0.000 3.173 136 K HA 0.597 4.917 4.320 0.000 0.000 0.255 136 K C 2.057 178.727 176.600 0.118 0.000 1.235 136 K CA 0.212 56.568 56.287 0.116 0.000 1.250 136 K CB 0.291 32.906 32.500 0.192 0.000 1.382 136 K HN 0.386 nan 8.250 nan 0.000 0.421 137 A N 1.501 124.366 122.820 0.074 0.000 1.892 137 A HA -0.251 4.069 4.320 0.000 0.000 0.218 137 A C 2.407 180.009 177.584 0.030 0.000 1.188 137 A CA 2.133 54.201 52.037 0.051 0.000 0.631 137 A CB -0.541 18.480 19.000 0.035 0.000 0.822 137 A HN 0.515 nan 8.150 nan 0.000 0.447 138 A N -0.587 122.249 122.820 0.027 0.000 1.903 138 A HA -0.175 4.145 4.320 0.000 0.000 0.219 138 A C 2.460 180.040 177.584 -0.006 0.000 1.191 138 A CA 2.451 54.494 52.037 0.010 0.000 0.638 138 A CB -1.003 18.004 19.000 0.012 0.000 0.823 138 A HN 0.499 nan 8.150 nan 0.000 0.451 139 S N -0.478 115.225 115.700 0.005 0.000 2.383 139 S HA 0.065 4.535 4.470 0.000 0.000 0.227 139 S C 2.289 176.796 174.600 -0.155 0.000 1.026 139 S CA 0.985 59.155 58.200 -0.050 0.000 0.981 139 S CB -0.445 62.765 63.200 0.017 0.000 0.818 139 S HN 0.822 nan 8.310 nan 0.000 0.472 140 A N 2.054 124.814 122.820 -0.100 0.000 1.883 140 A HA -0.190 4.130 4.320 0.000 0.000 0.217 140 A C 2.027 179.545 177.584 -0.110 0.000 1.186 140 A CA 1.924 53.880 52.037 -0.136 0.000 0.624 140 A CB -0.574 18.425 19.000 -0.002 0.000 0.822 140 A HN 0.478 nan 8.150 nan 0.000 0.444 141 K N -0.317 120.047 120.400 -0.060 0.000 2.032 141 K HA -0.112 4.208 4.320 0.000 0.000 0.209 141 K C 1.912 178.482 176.600 -0.049 0.000 1.048 141 K CA 1.660 57.921 56.287 -0.045 0.000 0.927 141 K CB -0.342 32.145 32.500 -0.023 0.000 0.712 141 K HN 0.484 nan 8.250 nan 0.000 0.441 142 L N 0.734 121.927 121.223 -0.050 0.000 2.093 142 L HA -0.147 4.193 4.340 0.000 0.000 0.208 142 L C 2.431 179.276 176.870 -0.042 0.000 1.085 142 L CA 0.866 55.689 54.840 -0.029 0.000 0.755 142 L CB -0.294 41.752 42.059 -0.022 0.000 0.904 142 L HN 0.239 nan 8.230 nan 0.000 0.435 143 I N -0.402 120.099 120.570 -0.115 0.000 2.252 143 I HA -0.287 3.883 4.170 0.000 0.000 0.245 143 I C 2.880 178.931 176.117 -0.110 0.000 1.102 143 I CA 1.091 62.307 61.300 -0.140 0.000 1.385 143 I CB -0.311 37.512 38.000 -0.294 0.000 1.064 143 I HN 0.262 nan 8.210 nan 0.000 0.414 144 R N 0.640 121.072 120.500 -0.113 0.000 2.083 144 R HA -0.223 4.117 4.340 0.000 0.000 0.237 144 R C 2.481 178.731 176.300 -0.083 0.000 1.137 144 R CA 2.113 58.152 56.100 -0.103 0.000 0.951 144 R CB -0.401 29.849 30.300 -0.083 0.000 0.851 144 R HN 0.237 nan 8.270 nan 0.000 0.434 145 S N -0.590 115.083 115.700 -0.046 0.000 2.359 145 S HA -0.176 4.294 4.470 0.000 0.000 0.223 145 S C 1.851 176.448 174.600 -0.005 0.000 1.039 145 S CA 2.157 60.349 58.200 -0.013 0.000 1.042 145 S CB -0.497 62.715 63.200 0.021 0.000 0.915 145 S HN 0.563 nan 8.310 nan 0.000 0.439 146 T N 2.414 116.973 114.554 0.010 0.000 2.708 146 T HA -0.040 4.310 4.350 0.000 0.000 0.266 146 T C 1.699 176.359 174.700 -0.066 0.000 1.037 146 T CA 1.360 63.470 62.100 0.016 0.000 1.146 146 T CB -0.573 68.337 68.868 0.070 0.000 0.865 146 T HN 0.297 nan 8.240 nan 0.000 0.435 147 L N 1.272 122.435 121.223 -0.099 0.000 1.990 147 L HA -0.123 4.217 4.340 0.000 0.000 0.213 147 L C 2.647 179.397 176.870 -0.200 0.000 1.072 147 L CA 2.121 56.860 54.840 -0.167 0.000 0.755 147 L CB -1.192 40.729 42.059 -0.230 0.000 0.889 147 L HN 0.214 nan 8.230 nan 0.000 0.432 148 S N -1.307 114.284 115.700 -0.182 0.000 2.383 148 S HA -0.263 4.207 4.470 0.000 0.000 0.229 148 S C 1.841 176.437 174.600 -0.007 0.000 1.030 148 S CA 1.694 59.822 58.200 -0.120 0.000 1.002 148 S CB -0.535 62.615 63.200 -0.083 0.000 0.829 148 S HN 0.693 nan 8.310 nan 0.000 0.467 149 D N 0.507 120.897 120.400 -0.018 0.000 2.117 149 D HA 0.015 4.655 4.640 0.000 0.000 0.197 149 D C 2.042 178.340 176.300 -0.003 0.000 0.987 149 D CA 1.352 55.373 54.000 0.035 0.000 0.829 149 D CB -0.410 40.435 40.800 0.075 0.000 0.961 149 D HN 0.449 nan 8.370 nan 0.000 0.460 150 A N -0.701 121.917 122.820 -0.336 0.000 1.969 150 A HA -0.093 4.227 4.320 0.000 0.000 0.218 150 A C 1.960 179.687 177.584 0.238 0.000 1.169 150 A CA 0.827 52.488 52.037 -0.626 0.000 0.635 150 A CB -0.916 17.412 19.000 -1.121 0.000 0.810 150 A HN 0.279 nan 8.150 nan 0.000 0.445 151 F N -0.257 119.670 119.950 -0.037 0.000 2.186 151 F HA -0.021 4.506 4.527 0.000 0.000 0.299 151 F C 2.392 178.187 175.800 -0.008 0.000 1.090 151 F CA 1.265 59.254 58.000 -0.019 0.000 1.307 151 F CB -0.499 38.486 39.000 -0.024 0.000 1.019 151 F HN 0.161 nan 8.300 nan 0.000 0.489 152 R N 0.341 120.968 120.500 0.213 0.000 2.073 152 R HA -0.145 4.195 4.340 0.000 0.000 0.234 152 R C 2.210 178.593 176.300 0.138 0.000 1.134 152 R CA 1.511 57.691 56.100 0.133 0.000 0.952 152 R CB -0.189 30.179 30.300 0.113 0.000 0.850 152 R HN 0.110 nan 8.270 nan 0.000 0.433 153 E N 0.000 120.345 120.200 0.241 0.000 2.160 153 E HA -0.201 4.149 4.350 0.000 0.000 0.195 153 E C 1.791 178.580 176.600 0.316 0.000 0.991 153 E CA 1.326 57.940 56.400 0.358 0.000 0.810 153 E CB -0.152 29.896 29.700 0.581 0.000 0.742 153 E HN 0.444 nan 8.360 nan 0.000 0.466 154 A N 0.959 123.825 122.820 0.077 0.000 1.929 154 A HA -0.080 4.240 4.320 0.000 0.000 0.216 154 A C 2.256 179.669 177.584 -0.285 0.000 1.176 154 A CA 0.719 52.423 52.037 -0.555 0.000 0.628 154 A CB -0.448 17.890 19.000 -1.104 0.000 0.816 154 A HN 0.150 nan 8.150 nan 0.000 0.444 155 I N -0.292 120.191 120.570 -0.145 0.000 2.439 155 I HA -0.210 3.960 4.170 0.000 0.000 0.251 155 I C 2.883 178.956 176.117 -0.073 0.000 1.139 155 I CA 0.770 62.006 61.300 -0.106 0.000 1.438 155 I CB -0.287 37.685 38.000 -0.046 0.000 1.085 155 I HN 0.352 nan 8.210 nan 0.000 0.427 156 A N 0.493 123.302 122.820 -0.018 0.000 1.902 156 A HA -0.207 4.113 4.320 0.000 0.000 0.217 156 A C 2.051 179.614 177.584 -0.036 0.000 1.181 156 A CA 1.540 53.579 52.037 0.003 0.000 0.623 156 A CB -0.473 18.566 19.000 0.064 0.000 0.818 156 A HN 0.425 nan 8.150 nan 0.000 0.443 157 E N -0.948 119.216 120.200 -0.060 0.000 2.445 157 E HA 0.262 4.612 4.350 0.000 0.000 0.189 157 E C 0.855 177.235 176.600 -0.367 0.000 1.069 157 E CA 0.134 56.437 56.400 -0.161 0.000 0.871 157 E CB -0.351 29.306 29.700 -0.073 0.000 0.991 157 E HN 0.698 nan 8.360 nan 0.000 0.481 158 G N 1.860 110.510 108.800 -0.250 0.000 2.379 158 G HA2 -0.304 3.656 3.960 0.000 0.000 0.297 158 G HA3 -0.304 3.656 3.960 0.000 0.000 0.297 158 G C 0.485 175.198 174.900 -0.312 0.000 1.004 158 G CA 0.464 45.419 45.100 -0.243 0.000 0.921 158 G HN 0.501 nan 8.290 nan 0.000 0.511 159 H N -0.869 118.033 119.070 -0.279 0.000 2.548 159 H HA 0.225 4.781 4.556 -0.000 0.000 0.268 159 H C 1.587 176.741 175.328 -0.290 0.000 0.975 159 H CA 1.489 57.348 56.048 -0.316 0.000 1.195 159 H CB 0.314 29.766 29.762 -0.517 0.000 1.397 159 H HN 0.785 nan 8.280 nan 0.000 0.572 160 I N -4.007 116.460 120.570 -0.171 0.000 3.181 160 I HA 0.266 4.436 4.170 0.000 0.000 0.311 160 I C 0.291 176.349 176.117 -0.099 0.000 1.287 160 I CA -0.867 60.347 61.300 -0.144 0.000 0.958 160 I CB 2.287 40.163 38.000 -0.206 0.000 1.294 160 I HN -0.424 nan 8.210 nan 0.000 0.467 161 T N -0.147 114.376 114.554 -0.052 0.000 2.999 161 T HA 0.189 4.540 4.350 0.000 0.000 0.247 161 T C 0.487 175.172 174.700 -0.026 0.000 1.012 161 T CA 0.665 62.742 62.100 -0.038 0.000 1.048 161 T CB 0.297 69.150 68.868 -0.026 0.000 1.020 161 T HN 0.735 nan 8.240 nan 0.000 0.478 162 T N 2.772 117.323 114.554 -0.004 0.000 2.887 162 T HA 0.417 4.767 4.350 0.000 0.000 0.288 162 T C -0.711 174.010 174.700 0.035 0.000 1.021 162 T CA -0.749 61.326 62.100 -0.042 0.000 1.000 162 T CB 1.636 70.410 68.868 -0.156 0.000 1.034 162 T HN -0.031 nan 8.240 nan 0.000 0.467 163 N N 1.174 119.880 118.700 0.010 0.000 2.527 163 N HA 0.090 4.830 4.740 0.000 0.000 0.236 163 N C 0.629 176.158 175.510 0.032 0.000 0.999 163 N CA -0.238 52.909 53.050 0.160 0.000 0.935 163 N CB 0.270 38.816 38.487 0.098 0.000 1.132 163 N HN 0.611 nan 8.380 nan 0.000 0.511 164 H N 2.030 121.206 119.070 0.176 0.000 2.563 164 H HA 0.019 4.575 4.556 0.000 0.000 0.272 164 H C 1.253 176.535 175.328 -0.076 0.000 1.005 164 H CA 0.576 56.656 56.048 0.054 0.000 1.171 164 H CB 0.876 30.707 29.762 0.115 0.000 1.351 164 H HN 0.336 nan 8.280 nan 0.000 0.602 165 V N 0.443 120.290 119.914 -0.111 0.000 2.535 165 V HA -0.096 4.024 4.120 0.000 0.000 0.246 165 V C 2.789 178.825 176.094 -0.096 0.000 1.045 165 V CA 1.091 63.281 62.300 -0.183 0.000 1.058 165 V CB -0.708 30.919 31.823 -0.327 0.000 0.689 165 V HN 0.389 nan 8.190 nan 0.000 0.461 166 A N 0.764 123.542 122.820 -0.071 0.000 1.958 166 A HA -0.252 4.068 4.320 0.000 0.000 0.221 166 A C 2.336 179.894 177.584 -0.043 0.000 1.178 166 A CA 2.400 54.407 52.037 -0.050 0.000 0.642 166 A CB -0.746 18.229 19.000 -0.043 0.000 0.816 166 A HN 0.624 nan 8.150 nan 0.000 0.453 167 A N -1.660 121.136 122.820 -0.042 0.000 2.119 167 A HA 0.168 4.488 4.320 0.000 0.000 0.217 167 A C 1.515 179.087 177.584 -0.019 0.000 1.153 167 A CA 1.381 53.401 52.037 -0.027 0.000 0.692 167 A CB -0.741 18.248 19.000 -0.019 0.000 0.799 167 A HN 0.430 nan 8.150 nan 0.000 0.458 168 T N 0.478 115.016 114.554 -0.027 0.000 2.913 168 T HA 0.431 4.781 4.350 0.000 0.000 0.297 168 T C 0.310 174.995 174.700 -0.025 0.000 1.029 168 T CA -0.589 61.496 62.100 -0.025 0.000 1.104 168 T CB 0.262 69.107 68.868 -0.038 0.000 0.964 168 T HN 0.598 nan 8.240 nan 0.000 0.532 169 R N 2.718 123.208 120.500 -0.017 0.000 2.536 169 R HA 0.774 5.114 4.340 0.000 0.000 0.279 169 R C -0.525 175.765 176.300 -0.016 0.000 1.001 169 R CA -0.786 55.305 56.100 -0.015 0.000 1.027 169 R CB 0.239 30.534 30.300 -0.008 0.000 1.096 169 R HN 0.521 nan 8.270 nan 0.000 0.502 170 A N 1.633 124.443 122.820 -0.015 0.000 2.366 170 A HA 0.597 4.917 4.320 0.000 0.000 0.272 170 A C 0.033 177.612 177.584 -0.008 0.000 1.135 170 A CA -0.310 51.718 52.037 -0.015 0.000 0.804 170 A CB -0.028 18.964 19.000 -0.014 0.000 1.064 170 A HN 0.983 nan 8.150 nan 0.000 0.499 171 A N 2.330 125.146 122.820 -0.007 0.000 2.451 171 A HA 0.553 4.873 4.320 0.000 0.000 0.266 171 A C 0.765 178.350 177.584 0.001 0.000 1.119 171 A CA 0.363 52.401 52.037 0.001 0.000 0.786 171 A CB -0.521 18.484 19.000 0.008 0.000 1.061 171 A HN 1.451 nan 8.150 nan 0.000 0.503 172 K N 1.067 121.469 120.400 0.003 0.000 2.205 172 K HA 0.704 5.024 4.320 0.000 0.000 0.279 172 K C 0.009 176.613 176.600 0.007 0.000 1.027 172 K CA 0.269 56.557 56.287 0.003 0.000 0.932 172 K CB 0.812 33.313 32.500 0.002 0.000 1.032 172 K HN 1.997 nan 8.250 nan 0.000 0.466 173 S N 0.545 116.249 115.700 0.007 0.000 2.614 173 S HA 0.694 5.164 4.470 0.000 0.000 0.288 173 S C 0.123 174.729 174.600 0.010 0.000 1.137 173 S CA -0.304 57.902 58.200 0.011 0.000 0.992 173 S CB 0.627 63.835 63.200 0.014 0.000 1.026 173 S HN 1.180 nan 8.310 nan 0.000 0.486 174 K N 1.627 122.035 120.400 0.013 0.000 2.249 174 K HA 0.715 5.035 4.320 0.000 0.000 0.280 174 K C 0.083 176.693 176.600 0.017 0.000 1.033 174 K CA -0.495 55.800 56.287 0.013 0.000 0.946 174 K CB 0.512 33.021 32.500 0.014 0.000 1.005 174 K HN 0.924 nan 8.250 nan 0.000 0.469 175 V N 3.769 123.693 119.914 0.017 0.000 2.599 175 V HA 0.040 4.160 4.120 0.000 0.000 0.300 175 V C 1.588 177.697 176.094 0.024 0.000 1.034 175 V CA 0.441 62.753 62.300 0.020 0.000 1.115 175 V CB 0.721 32.557 31.823 0.022 0.000 0.934 175 V HN 0.997 nan 8.190 nan 0.000 0.485 176 R N 3.571 124.086 120.500 0.026 0.000 2.282 176 R HA 0.202 4.542 4.340 0.000 0.000 0.195 176 R C 1.154 177.472 176.300 0.031 0.000 0.909 176 R CA -0.466 55.652 56.100 0.030 0.000 1.039 176 R CB 0.200 30.519 30.300 0.031 0.000 1.015 176 R HN 0.550 nan 8.270 nan 0.000 0.513 177 R N 2.354 122.870 120.500 0.026 0.000 2.537 177 R HA -0.004 4.336 4.340 0.000 0.000 0.281 177 R C -0.474 175.835 176.300 0.015 0.000 0.988 177 R CA 0.368 56.478 56.100 0.017 0.000 1.077 177 R CB 0.551 30.866 30.300 0.025 0.000 0.932 177 R HN 0.093 nan 8.270 nan 0.000 0.409 178 S N 2.939 118.633 115.700 -0.009 0.000 2.610 178 S HA 0.314 4.784 4.470 0.000 0.000 0.273 178 S C -0.118 174.473 174.600 -0.014 0.000 1.274 178 S CA -0.901 57.304 58.200 0.007 0.000 1.023 178 S CB 0.672 63.893 63.200 0.036 0.000 0.962 178 S HN 0.514 nan 8.310 nan 0.000 0.523 179 R N 1.236 121.757 120.500 0.036 0.000 2.652 179 R HA 0.438 4.778 4.340 0.000 0.000 0.271 179 R C -0.634 175.702 176.300 0.059 0.000 1.129 179 R CA -0.634 55.489 56.100 0.038 0.000 1.200 179 R CB -0.152 30.179 30.300 0.051 0.000 1.146 179 R HN 0.564 nan 8.270 nan 0.000 0.581 180 L N 0.232 121.494 121.223 0.064 0.000 2.333 180 L HA 0.344 4.684 4.340 0.000 0.000 0.280 180 L C -0.208 176.728 176.870 0.110 0.000 1.004 180 L CA -0.092 54.818 54.840 0.117 0.000 0.820 180 L CB 1.655 43.788 42.059 0.122 0.000 1.247 180 L HN 0.796 nan 8.230 nan 0.000 0.416 181 T N 1.487 116.127 114.554 0.144 0.000 2.934 181 T HA 0.610 4.960 4.350 0.000 0.000 0.283 181 T C 1.229 175.999 174.700 0.118 0.000 1.005 181 T CA -0.155 62.007 62.100 0.103 0.000 1.041 181 T CB 1.525 70.452 68.868 0.099 0.000 1.042 181 T HN 0.718 nan 8.240 nan 0.000 0.505 182 A N 1.250 124.112 122.820 0.070 0.000 1.940 182 A HA -0.115 4.205 4.320 0.000 0.000 0.219 182 A C 1.991 179.659 177.584 0.141 0.000 1.176 182 A CA 1.766 53.851 52.037 0.079 0.000 0.631 182 A CB -0.991 18.015 19.000 0.009 0.000 0.814 182 A HN 0.908 nan 8.150 nan 0.000 0.446 183 D N -0.399 120.061 120.400 0.100 0.000 2.144 183 D HA -0.115 4.525 4.640 0.000 0.000 0.199 183 D C 1.953 178.318 176.300 0.108 0.000 0.984 183 D CA 1.430 55.481 54.000 0.086 0.000 0.834 183 D CB -0.314 40.517 40.800 0.052 0.000 0.955 183 D HN 0.672 nan 8.370 nan 0.000 0.465 184 E N -0.464 119.822 120.200 0.143 0.000 2.072 184 E HA -0.172 4.178 4.350 0.000 0.000 0.191 184 E C 1.985 178.699 176.600 0.191 0.000 0.985 184 E CA 0.433 56.933 56.400 0.168 0.000 0.801 184 E CB -0.195 29.654 29.700 0.249 0.000 0.750 184 E HN 0.379 nan 8.360 nan 0.000 0.452 185 Y N 1.866 122.235 120.300 0.116 0.000 2.097 185 Y HA -0.280 4.270 4.550 0.000 0.000 0.282 185 Y C 1.973 177.957 175.900 0.140 0.000 1.152 185 Y CA 1.615 59.798 58.100 0.139 0.000 1.136 185 Y CB -0.326 38.192 38.460 0.097 0.000 0.975 185 Y HN -0.074 nan 8.280 nan 0.000 0.498 186 L N 0.383 121.678 121.223 0.120 0.000 2.013 186 L HA -0.301 4.039 4.340 0.000 0.000 0.212 186 L C 2.509 179.357 176.870 -0.036 0.000 1.073 186 L CA 2.129 56.957 54.840 -0.019 0.000 0.753 186 L CB -0.676 41.413 42.059 0.050 0.000 0.890 186 L HN 0.221 nan 8.230 nan 0.000 0.432 187 K N 0.109 120.514 120.400 0.007 0.000 2.057 187 K HA -0.148 4.172 4.320 0.000 0.000 0.207 187 K C 2.055 178.642 176.600 -0.020 0.000 1.049 187 K CA 1.356 57.644 56.287 0.001 0.000 0.931 187 K CB -0.207 32.300 32.500 0.012 0.000 0.714 187 K HN 0.270 nan 8.250 nan 0.000 0.440 188 I N -0.114 120.432 120.570 -0.040 0.000 2.252 188 I HA -0.279 3.891 4.170 0.000 0.000 0.245 188 I C 2.298 178.349 176.117 -0.110 0.000 1.102 188 I CA 1.053 62.295 61.300 -0.097 0.000 1.385 188 I CB -0.302 37.618 38.000 -0.133 0.000 1.064 188 I HN 0.137 nan 8.210 nan 0.000 0.414 189 Y N 2.118 122.224 120.300 -0.322 0.000 2.241 189 Y HA -0.321 4.229 4.550 0.000 0.000 0.286 189 Y C 2.548 178.348 175.900 -0.165 0.000 1.166 189 Y CA 1.734 59.650 58.100 -0.308 0.000 1.203 189 Y CB -0.377 37.791 38.460 -0.486 0.000 0.977 189 Y HN 0.257 nan 8.280 nan 0.000 0.529 190 Q N -0.685 119.189 119.800 0.122 0.000 2.079 190 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 190 Q C 2.492 178.487 176.000 -0.007 0.000 0.974 190 Q CA 1.302 57.154 55.803 0.081 0.000 0.840 190 Q CB -0.375 28.389 28.738 0.042 0.000 0.898 190 Q HN 0.545 nan 8.270 nan 0.000 0.430 191 A N 1.103 123.897 122.820 -0.043 0.000 2.067 191 A HA 0.035 4.355 4.320 0.000 0.000 0.219 191 A C 2.236 179.764 177.584 -0.094 0.000 1.158 191 A CA 1.113 53.113 52.037 -0.063 0.000 0.661 191 A CB -0.530 18.429 19.000 -0.069 0.000 0.801 191 A HN 0.365 nan 8.150 nan 0.000 0.452 192 A N 1.044 123.781 122.820 -0.138 0.000 2.125 192 A HA -0.158 4.162 4.320 0.000 0.000 0.219 192 A C 1.855 179.326 177.584 -0.188 0.000 1.156 192 A CA 1.471 53.392 52.037 -0.193 0.000 0.671 192 A CB -0.628 18.187 19.000 -0.309 0.000 0.794 192 A HN 0.825 nan 8.150 nan 0.000 0.459 193 E N 0.031 120.150 120.200 -0.136 0.000 2.187 193 E HA -0.212 4.138 4.350 0.000 0.000 0.199 193 E C 1.578 178.115 176.600 -0.105 0.000 1.004 193 E CA 1.703 58.039 56.400 -0.106 0.000 0.813 193 E CB -0.506 29.163 29.700 -0.051 0.000 0.736 193 E HN 0.475 nan 8.360 nan 0.000 0.468 194 S N 0.307 115.949 115.700 -0.095 0.000 2.522 194 S HA 0.038 4.508 4.470 0.000 0.000 0.227 194 S C 0.699 175.228 174.600 -0.119 0.000 0.986 194 S CA 0.130 58.281 58.200 -0.083 0.000 0.929 194 S CB 0.214 63.381 63.200 -0.054 0.000 0.769 194 S HN 0.173 nan 8.310 nan 0.000 0.529 195 S N 2.493 118.088 115.700 -0.175 0.000 2.652 195 S HA 0.381 4.851 4.470 0.000 0.000 0.270 195 S C -2.291 172.065 174.600 -0.407 0.000 1.243 195 S CA -1.091 56.935 58.200 -0.289 0.000 0.999 195 S CB 0.303 63.312 63.200 -0.317 0.000 0.973 195 S HN 0.086 nan 8.310 nan 0.000 0.544 196 P HA 0.105 nan 4.420 nan 0.000 0.270 196 P C 0.238 177.189 177.300 -0.582 0.000 1.221 196 P CA -0.164 62.528 63.100 -0.680 0.000 0.788 196 P CB 0.253 31.222 31.700 -1.219 0.000 0.904 197 C N -0.001 119.104 119.300 -0.324 0.000 2.432 197 C HA -0.064 4.397 4.460 0.000 0.000 0.282 197 C C 2.333 177.271 174.990 -0.087 0.000 1.388 197 C CA -0.028 58.892 59.018 -0.164 0.000 1.777 197 C CB -1.634 26.084 27.740 -0.037 0.000 1.882 197 C HN 0.738 nan 8.230 nan 0.000 0.520 198 W N 0.537 121.808 121.300 -0.048 0.000 2.465 198 W HA -0.019 4.641 4.660 0.000 0.000 0.268 198 W C 1.865 178.378 176.519 -0.009 0.000 1.242 198 W CA 0.107 57.441 57.345 -0.019 0.000 1.248 198 W CB -1.083 28.363 29.460 -0.023 0.000 1.118 198 W HN 0.239 nan 8.180 nan 0.000 0.587 199 L N 2.449 123.486 121.223 -0.311 0.000 2.017 199 L HA -0.137 4.203 4.340 0.000 0.000 0.208 199 L C 2.859 179.755 176.870 0.044 0.000 1.073 199 L CA 1.871 56.633 54.840 -0.131 0.000 0.745 199 L CB -0.847 40.935 42.059 -0.462 0.000 0.894 199 L HN -0.144 nan 8.230 nan 0.000 0.432 200 R N -0.796 119.628 120.500 -0.128 0.000 2.073 200 R HA -0.118 4.222 4.340 0.000 0.000 0.234 200 R C 2.293 178.627 176.300 0.057 0.000 1.134 200 R CA 1.797 57.770 56.100 -0.211 0.000 0.952 200 R CB -0.630 29.415 30.300 -0.424 0.000 0.850 200 R HN 0.387 nan 8.270 nan 0.000 0.433 201 L N 0.852 122.152 121.223 0.128 0.000 2.079 201 L HA -0.112 4.228 4.340 0.000 0.000 0.210 201 L C 1.637 178.647 176.870 0.234 0.000 1.081 201 L CA 0.681 55.641 54.840 0.199 0.000 0.752 201 L CB -0.721 41.459 42.059 0.201 0.000 0.896 201 L HN 0.179 nan 8.230 nan 0.000 0.433 205 L N 1.902 123.227 121.223 0.171 0.000 2.083 205 L HA 0.042 4.382 4.340 0.000 0.000 0.209 205 L C 2.216 179.147 176.870 0.101 0.000 1.083 205 L CA 2.289 57.204 54.840 0.126 0.000 0.752 205 L CB -0.247 41.886 42.059 0.123 0.000 0.899 205 L HN 0.264 nan 8.230 nan 0.000 0.433 206 A N -1.767 121.121 122.820 0.114 0.000 2.015 206 A HA -0.079 4.241 4.320 0.000 0.000 0.219 206 A C 2.176 179.735 177.584 -0.042 0.000 1.163 206 A CA 1.677 53.747 52.037 0.056 0.000 0.646 206 A CB -0.622 18.378 19.000 -0.001 0.000 0.806 206 A HN 0.267 nan 8.150 nan 0.000 0.448 207 V N -1.309 118.563 119.914 -0.070 0.000 2.599 207 V HA -0.098 4.022 4.120 0.000 0.000 0.245 207 V C 2.381 178.437 176.094 -0.063 0.000 1.046 207 V CA 1.466 63.675 62.300 -0.152 0.000 1.065 207 V CB 0.001 31.626 31.823 -0.330 0.000 0.703 207 V HN 0.361 nan 8.190 nan 0.000 0.464 208 V N 1.073 120.995 119.914 0.012 0.000 2.548 208 V HA -0.145 3.975 4.120 0.000 0.000 0.249 208 V C 2.448 178.685 176.094 0.238 0.000 1.055 208 V CA 2.558 64.935 62.300 0.128 0.000 1.065 208 V CB 0.064 31.955 31.823 0.114 0.000 0.681 208 V HN 0.803 nan 8.190 nan 0.000 0.462 209 T N -3.610 111.020 114.554 0.126 0.000 3.022 209 T HA 0.244 4.594 4.350 0.000 0.000 0.250 209 T C 1.554 176.277 174.700 0.038 0.000 1.060 209 T CA 0.799 62.941 62.100 0.071 0.000 1.013 209 T CB 0.296 69.182 68.868 0.030 0.000 0.982 209 T HN 1.250 nan 8.240 nan 0.000 0.508 210 G N 2.141 110.973 108.800 0.054 0.000 2.321 210 G HA2 -0.217 3.743 3.960 0.000 0.000 0.287 210 G HA3 -0.217 3.743 3.960 0.000 0.000 0.287 210 G C -0.161 174.719 174.900 -0.034 0.000 1.018 210 G CA 0.220 45.321 45.100 0.002 0.000 0.855 210 G HN 0.637 nan 8.290 nan 0.000 0.507 211 Q N -0.630 119.168 119.800 -0.004 0.000 2.215 211 Q HA 0.444 4.784 4.340 0.000 0.000 0.256 211 Q C 1.003 177.034 176.000 0.052 0.000 0.972 211 Q CA -0.720 55.085 55.803 0.004 0.000 0.889 211 Q CB 0.954 29.692 28.738 0.001 0.000 1.281 211 Q HN 0.537 nan 8.270 nan 0.000 0.456 212 R N 0.173 120.714 120.500 0.069 0.000 2.679 212 R HA 0.020 4.360 4.340 0.000 0.000 0.268 212 R C 1.329 177.698 176.300 0.115 0.000 1.044 212 R CA -0.203 55.980 56.100 0.138 0.000 1.105 212 R CB 0.353 30.733 30.300 0.133 0.000 0.989 212 R HN 0.395 nan 8.270 nan 0.000 0.447 213 V N 3.221 123.222 119.914 0.144 0.000 2.332 213 V HA -0.204 3.916 4.120 0.000 0.000 0.248 213 V C 2.119 178.171 176.094 -0.070 0.000 1.055 213 V CA 2.653 64.942 62.300 -0.018 0.000 1.038 213 V CB -0.740 30.961 31.823 -0.204 0.000 0.651 213 V HN 1.082 nan 8.190 nan 0.000 0.450 214 G N -1.043 107.732 108.800 -0.041 0.000 2.442 214 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 214 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 214 G C 1.303 176.175 174.900 -0.047 0.000 1.141 214 G CA 1.025 46.092 45.100 -0.055 0.000 0.763 214 G HN 0.566 nan 8.290 nan 0.000 0.554 215 D N 0.191 120.578 120.400 -0.022 0.000 2.194 215 D HA 0.016 4.657 4.640 0.000 0.000 0.204 215 D C 2.683 178.959 176.300 -0.039 0.000 0.964 215 D CA 0.192 54.177 54.000 -0.025 0.000 0.846 215 D CB -0.029 40.765 40.800 -0.009 0.000 0.962 215 D HN 0.299 nan 8.370 nan 0.000 0.490 216 L N 0.320 121.523 121.223 -0.032 0.000 1.994 216 L HA -0.174 4.166 4.340 0.000 0.000 0.208 216 L C 2.529 179.347 176.870 -0.087 0.000 1.071 216 L CA 0.875 55.691 54.840 -0.040 0.000 0.745 216 L CB -0.537 41.525 42.059 0.005 0.000 0.892 216 L HN 0.087 nan 8.230 nan 0.000 0.431 217 C N -0.331 118.903 119.300 -0.110 0.000 2.413 217 C HA -0.094 4.366 4.460 0.000 0.000 0.292 217 C C 1.395 176.311 174.990 -0.125 0.000 1.435 217 C CA 0.345 59.279 59.018 -0.141 0.000 1.791 217 C CB -1.456 26.189 27.740 -0.158 0.000 1.784 217 C HN 0.435 nan 8.230 nan 0.000 0.548 221 W N 1.005 122.320 121.300 0.025 0.000 2.364 221 W HA -0.174 4.486 4.660 -0.000 0.000 0.281 221 W C 2.106 178.646 176.519 0.035 0.000 1.219 221 W CA 1.621 58.986 57.345 0.032 0.000 1.220 221 W CB 0.051 29.526 29.460 0.026 0.000 1.127 221 W HN 0.674 nan 8.180 nan 0.000 0.556 222 S N -0.974 114.845 115.700 0.199 0.000 2.561 222 S HA -0.106 4.364 4.470 0.000 0.000 0.225 222 S C 1.030 175.678 174.600 0.080 0.000 0.977 222 S CA 1.028 59.303 58.200 0.126 0.000 0.926 222 S CB -0.305 62.943 63.200 0.080 0.000 0.769 222 S HN 0.149 nan 8.310 nan 0.000 0.533 223 D N 1.316 121.760 120.400 0.074 0.000 2.349 223 D HA 0.237 4.877 4.640 0.000 0.000 0.224 223 D C 0.264 176.677 176.300 0.189 0.000 1.029 223 D CA 0.262 54.316 54.000 0.090 0.000 0.879 223 D CB 0.027 40.870 40.800 0.071 0.000 0.906 223 D HN 0.491 nan 8.370 nan 0.000 0.528 224 I N 1.173 121.853 120.570 0.183 0.000 2.331 224 I HA 0.212 4.382 4.170 0.000 0.000 0.292 224 I C -0.436 175.812 176.117 0.219 0.000 0.998 224 I CA -0.527 60.917 61.300 0.241 0.000 1.267 224 I CB 1.818 39.957 38.000 0.233 0.000 1.386 224 I HN -0.382 nan 8.210 nan 0.000 0.476 225 V N 4.668 124.754 119.914 0.287 0.000 2.733 225 V HA 0.211 4.331 4.120 0.000 0.000 0.306 225 V C -0.661 175.605 176.094 0.286 0.000 1.084 225 V CA -0.858 61.568 62.300 0.209 0.000 0.905 225 V CB 1.948 33.818 31.823 0.078 0.000 1.010 225 V HN 0.832 nan 8.190 nan 0.000 0.424 226 D N 3.561 124.082 120.400 0.202 0.000 2.720 226 D HA -0.202 4.438 4.640 0.000 0.000 0.229 226 D C 1.236 177.718 176.300 0.304 0.000 1.198 226 D CA 1.627 55.753 54.000 0.210 0.000 0.639 226 D CB -1.014 39.895 40.800 0.181 0.000 1.003 226 D HN 1.620 nan 8.370 nan 0.000 0.411 227 G N -0.853 108.079 108.800 0.221 0.000 2.136 227 G HA2 -0.320 3.640 3.960 0.000 0.000 0.242 227 G HA3 -0.320 3.640 3.960 0.000 0.000 0.242 227 G C -0.259 174.595 174.900 -0.077 0.000 0.989 227 G CA 0.268 45.422 45.100 0.091 0.000 0.682 227 G HN 0.486 nan 8.290 nan 0.000 0.522 228 Y N -1.664 118.713 120.300 0.128 0.000 2.457 228 Y HA 0.620 5.170 4.550 0.000 0.000 0.343 228 Y C -0.115 175.860 175.900 0.125 0.000 0.994 228 Y CA -1.244 56.896 58.100 0.067 0.000 1.031 228 Y CB 1.938 40.392 38.460 -0.011 0.000 1.246 228 Y HN 0.201 nan 8.280 nan 0.000 0.449 229 L N 4.519 125.813 121.223 0.117 0.000 2.262 229 L HA 0.491 4.831 4.340 0.000 0.000 0.288 229 L C -1.629 175.271 176.870 0.050 0.000 1.035 229 L CA -0.735 54.176 54.840 0.118 0.000 0.820 229 L CB -0.301 41.774 42.059 0.026 0.000 1.204 229 L HN 0.435 nan 8.230 nan 0.000 0.424 230 Y N 4.250 124.583 120.300 0.055 0.000 2.316 230 Y HA 0.557 5.107 4.550 0.000 0.000 0.331 230 Y C 0.074 175.974 175.900 0.001 0.000 1.083 230 Y CA -0.287 57.833 58.100 0.033 0.000 1.206 230 Y CB 1.406 39.882 38.460 0.026 0.000 1.195 230 Y HN 0.328 nan 8.280 nan 0.000 0.497 231 V N 3.381 123.340 119.914 0.074 0.000 2.686 231 V HA 0.289 4.410 4.120 0.000 0.000 0.306 231 V C -0.680 175.429 176.094 0.025 0.000 1.065 231 V CA -1.264 61.055 62.300 0.032 0.000 0.894 231 V CB 1.946 33.761 31.823 -0.013 0.000 1.004 231 V HN 0.730 nan 8.190 nan 0.000 0.424 232 E N 3.914 124.128 120.200 0.023 0.000 2.183 232 E HA 0.337 4.687 4.350 0.000 0.000 0.250 232 E C -0.457 176.142 176.600 -0.000 0.000 0.901 232 E CA -0.563 55.845 56.400 0.013 0.000 0.741 232 E CB 0.865 30.576 29.700 0.018 0.000 1.182 232 E HN 0.723 nan 8.360 nan 0.000 0.425 233 Q N 2.345 122.142 119.800 -0.005 0.000 2.264 233 Q HA -0.057 4.283 4.340 0.000 0.000 0.296 233 Q C 1.069 177.066 176.000 -0.004 0.000 1.103 233 Q CA 0.243 56.044 55.803 -0.004 0.000 0.967 233 Q CB 1.131 29.868 28.738 -0.001 0.000 1.090 233 Q HN 0.565 nan 8.270 nan 0.000 0.379 234 S N 3.409 119.104 115.700 -0.008 0.000 2.383 234 S HA -0.227 4.243 4.470 0.000 0.000 0.229 234 S C 1.674 176.266 174.600 -0.014 0.000 1.030 234 S CA 1.633 59.825 58.200 -0.014 0.000 1.002 234 S CB 0.096 63.283 63.200 -0.021 0.000 0.829 234 S HN 0.666 nan 8.310 nan 0.000 0.467 235 K N -0.190 120.206 120.400 -0.007 0.000 2.103 235 K HA -0.043 4.277 4.320 0.000 0.000 0.204 235 K C 1.640 178.236 176.600 -0.006 0.000 1.052 235 K CA 1.675 57.956 56.287 -0.009 0.000 0.945 235 K CB -0.163 32.337 32.500 0.001 0.000 0.722 235 K HN 0.618 nan 8.250 nan 0.000 0.443 236 T N -4.919 109.636 114.554 0.002 0.000 3.043 236 T HA 0.265 4.615 4.350 0.000 0.000 0.272 236 T C 1.107 175.805 174.700 -0.002 0.000 0.990 236 T CA 0.388 62.489 62.100 0.002 0.000 0.897 236 T CB 0.928 69.806 68.868 0.016 0.000 1.111 236 T HN 0.308 nan 8.240 nan 0.000 0.529 237 G N 1.396 110.194 108.800 -0.004 0.000 2.184 237 G HA2 -0.268 3.692 3.960 0.000 0.000 0.264 237 G HA3 -0.268 3.692 3.960 0.000 0.000 0.264 237 G C 0.176 175.072 174.900 -0.007 0.000 0.975 237 G CA 0.048 45.145 45.100 -0.006 0.000 0.642 237 G HN 0.758 nan 8.290 nan 0.000 0.536 238 V N 1.179 121.088 119.914 -0.008 0.000 2.617 238 V HA 0.248 4.368 4.120 0.000 0.000 0.304 238 V C 0.793 176.876 176.094 -0.019 0.000 1.040 238 V CA 0.786 63.075 62.300 -0.018 0.000 1.149 238 V CB 1.056 32.867 31.823 -0.021 0.000 0.914 238 V HN 0.364 nan 8.190 nan 0.000 0.487 239 K N 6.606 126.994 120.400 -0.022 0.000 2.307 239 K HA 0.685 5.005 4.320 0.000 0.000 0.263 239 K C -0.583 175.996 176.600 -0.035 0.000 0.973 239 K CA -0.369 55.913 56.287 -0.009 0.000 0.846 239 K CB 1.629 34.137 32.500 0.014 0.000 1.100 239 K HN 0.703 nan 8.250 nan 0.000 0.438 240 I N -1.612 118.927 120.570 -0.052 0.000 2.934 240 I HA 0.772 4.942 4.170 0.000 0.000 0.306 240 I C -1.093 174.910 176.117 -0.189 0.000 1.110 240 I CA -1.276 59.961 61.300 -0.105 0.000 1.019 240 I CB 2.396 40.330 38.000 -0.110 0.000 1.227 240 I HN 0.484 nan 8.210 nan 0.000 0.434 241 A N 5.606 128.271 122.820 -0.260 0.000 2.360 241 A HA 0.735 5.055 4.320 0.000 0.000 0.309 241 A C -0.643 176.897 177.584 -0.072 0.000 1.311 241 A CA -0.446 51.330 52.037 -0.436 0.000 0.805 241 A CB 0.217 18.789 19.000 -0.712 0.000 1.144 241 A HN 0.659 nan 8.150 nan 0.000 0.486 242 I N 4.621 125.143 120.570 -0.081 0.000 2.371 242 I HA 0.283 4.453 4.170 0.000 0.000 0.290 242 I C -1.930 174.096 176.117 -0.152 0.000 1.028 242 I CA -2.039 59.220 61.300 -0.068 0.000 1.345 242 I CB 1.783 39.732 38.000 -0.085 0.000 1.407 242 I HN 0.428 nan 8.210 nan 0.000 0.501 243 P HA 0.056 nan 4.420 nan 0.000 0.276 243 P C 0.350 177.470 177.300 -0.300 0.000 1.253 243 P CA -0.318 62.396 63.100 -0.643 0.000 0.766 243 P CB 0.590 32.014 31.700 -0.459 0.000 0.845 244 T N 0.166 114.553 114.554 -0.278 0.000 3.722 244 T HA 0.260 4.610 4.350 0.000 0.000 0.247 244 T C 1.078 175.750 174.700 -0.046 0.000 1.004 244 T CA 0.192 62.236 62.100 -0.093 0.000 0.947 244 T CB -0.768 68.079 68.868 -0.035 0.000 1.114 244 T HN 0.418 nan 8.240 nan 0.000 0.633 245 A N 0.201 122.991 122.820 -0.049 0.000 2.551 245 A HA 0.570 4.890 4.320 0.000 0.000 0.252 245 A C 0.531 178.181 177.584 0.111 0.000 1.199 245 A CA -0.487 51.560 52.037 0.018 0.000 0.972 245 A CB 0.131 19.124 19.000 -0.010 0.000 1.153 245 A HN 0.462 nan 8.150 nan 0.000 0.559 246 L N 1.294 122.570 121.223 0.089 0.000 2.489 246 L HA 0.247 4.587 4.340 0.000 0.000 0.285 246 L C 0.375 177.385 176.870 0.234 0.000 1.259 246 L CA 1.311 56.229 54.840 0.130 0.000 0.828 246 L CB -0.028 42.111 42.059 0.134 0.000 1.094 246 L HN 0.655 nan 8.230 nan 0.000 0.524 247 H N -0.358 118.796 119.070 0.139 0.000 3.154 247 H HA 0.466 5.022 4.556 0.000 0.000 0.330 247 H C -1.313 174.037 175.328 0.036 0.000 1.033 247 H CA -0.896 55.196 56.048 0.074 0.000 1.393 247 H CB 0.251 30.028 29.762 0.025 0.000 1.951 247 H HN 0.273 nan 8.280 nan 0.000 0.466 248 I N 3.768 124.307 120.570 -0.051 0.000 2.322 248 I HA 0.019 4.189 4.170 0.000 0.000 0.292 248 I C 0.281 176.342 176.117 -0.094 0.000 1.060 248 I CA 0.014 61.177 61.300 -0.229 0.000 1.309 248 I CB 0.871 38.691 38.000 -0.300 0.000 1.415 248 I HN 0.866 nan 8.210 nan 0.000 0.492 249 D N 5.676 126.027 120.400 -0.082 0.000 2.077 249 D HA -0.128 4.512 4.640 0.000 0.000 0.196 249 D C 2.051 178.325 176.300 -0.043 0.000 0.986 249 D CA 1.450 55.445 54.000 -0.007 0.000 0.829 249 D CB 0.162 40.964 40.800 0.004 0.000 0.983 249 D HN 0.633 nan 8.370 nan 0.000 0.453 250 A N 0.319 123.091 122.820 -0.080 0.000 2.093 250 A HA -0.145 4.175 4.320 0.000 0.000 0.222 250 A C 2.083 179.630 177.584 -0.061 0.000 1.162 250 A CA 1.210 53.205 52.037 -0.069 0.000 0.655 250 A CB -0.491 18.456 19.000 -0.087 0.000 0.805 250 A HN 0.293 nan 8.150 nan 0.000 0.461 251 L N -2.009 119.165 121.223 -0.082 0.000 2.966 251 L HA 0.313 4.653 4.340 0.000 0.000 0.262 251 L C 1.147 177.994 176.870 -0.038 0.000 1.165 251 L CA 0.166 54.972 54.840 -0.057 0.000 0.978 251 L CB 0.127 42.112 42.059 -0.122 0.000 1.337 251 L HN 0.452 nan 8.230 nan 0.000 0.563 252 G N 2.258 111.041 108.800 -0.029 0.000 2.370 252 G HA2 -0.266 3.694 3.960 0.000 0.000 0.293 252 G HA3 -0.266 3.694 3.960 0.000 0.000 0.293 252 G C -0.338 174.565 174.900 0.005 0.000 0.992 252 G CA 0.126 45.222 45.100 -0.007 0.000 1.247 252 G HN 0.316 nan 8.290 nan 0.000 0.505 253 I N 0.521 121.103 120.570 0.020 0.000 2.466 253 I HA 0.531 4.701 4.170 0.000 0.000 0.289 253 I C 0.370 176.538 176.117 0.084 0.000 1.026 253 I CA -0.674 60.654 61.300 0.047 0.000 1.078 253 I CB 2.026 40.043 38.000 0.029 0.000 1.249 253 I HN 0.316 nan 8.210 nan 0.000 0.429 257 E N 0.949 121.199 120.200 0.084 0.000 2.106 257 E HA -0.086 4.264 4.350 0.000 0.000 0.192 257 E C 1.040 177.708 176.600 0.112 0.000 0.984 257 E CA 1.592 58.042 56.400 0.084 0.000 0.806 257 E CB 0.252 29.993 29.700 0.069 0.000 0.750 257 E HN 0.205 nan 8.360 nan 0.000 0.458 258 T N 1.170 115.800 114.554 0.126 0.000 2.777 258 T HA -0.091 4.259 4.350 0.000 0.000 0.266 258 T C 1.865 176.675 174.700 0.183 0.000 1.040 258 T CA 0.673 62.864 62.100 0.151 0.000 1.141 258 T CB -0.082 68.875 68.868 0.149 0.000 0.868 258 T HN 0.125 nan 8.240 nan 0.000 0.444 259 L N 0.878 122.218 121.223 0.195 0.000 2.017 259 L HA -0.125 4.215 4.340 0.000 0.000 0.208 259 L C 2.572 179.646 176.870 0.340 0.000 1.073 259 L CA 1.216 56.241 54.840 0.308 0.000 0.745 259 L CB -0.558 41.685 42.059 0.306 0.000 0.894 259 L HN 0.190 nan 8.230 nan 0.000 0.432 260 D N 0.337 120.855 120.400 0.195 0.000 2.116 260 D HA -0.211 4.429 4.640 0.000 0.000 0.193 260 D C 2.160 178.523 176.300 0.106 0.000 0.998 260 D CA 1.368 55.434 54.000 0.110 0.000 0.836 260 D CB -0.097 40.745 40.800 0.071 0.000 0.951 260 D HN 0.276 nan 8.370 nan 0.000 0.449 261 K N 0.088 120.565 120.400 0.128 0.000 2.103 261 K HA -0.124 4.196 4.320 0.000 0.000 0.207 261 K C 2.393 179.085 176.600 0.154 0.000 1.048 261 K CA 0.873 57.233 56.287 0.121 0.000 0.930 261 K CB -0.187 32.389 32.500 0.128 0.000 0.716 261 K HN 0.165 nan 8.250 nan 0.000 0.444 262 C N 1.641 121.083 119.300 0.238 0.000 2.432 262 C HA -0.133 4.327 4.460 0.000 0.000 0.277 262 C C 2.553 177.735 174.990 0.321 0.000 1.249 262 C CA 1.273 60.494 59.018 0.338 0.000 1.725 262 C CB -0.686 27.350 27.740 0.494 0.000 2.028 262 C HN 0.551 nan 8.230 nan 0.000 0.477 263 K N 1.898 122.389 120.400 0.151 0.000 2.097 263 K HA -0.183 4.137 4.320 0.000 0.000 0.205 263 K C 1.737 178.273 176.600 -0.105 0.000 1.050 263 K CA 1.979 58.126 56.287 -0.233 0.000 0.938 263 K CB -0.545 31.559 32.500 -0.661 0.000 0.718 263 K HN 0.738 nan 8.250 nan 0.000 0.442 264 E N 1.253 121.432 120.200 -0.034 0.000 2.076 264 E HA -0.091 4.260 4.350 0.000 0.000 0.190 264 E C 2.139 178.751 176.600 0.022 0.000 0.979 264 E CA 0.846 57.236 56.400 -0.016 0.000 0.807 264 E CB -0.320 29.377 29.700 -0.006 0.000 0.761 264 E HN 0.396 nan 8.360 nan 0.000 0.454 265 I N 0.870 121.475 120.570 0.059 0.000 2.494 265 I HA -0.114 4.056 4.170 0.000 0.000 0.250 265 I C 2.472 178.646 176.117 0.094 0.000 1.112 265 I CA 0.548 61.891 61.300 0.073 0.000 1.438 265 I CB -0.071 37.980 38.000 0.086 0.000 1.111 265 I HN 0.040 nan 8.210 nan 0.000 0.431 266 L N 0.867 122.171 121.223 0.134 0.000 2.131 266 L HA 0.134 4.474 4.340 0.000 0.000 0.206 266 L C 1.044 177.993 176.870 0.131 0.000 1.087 266 L CA 0.449 55.384 54.840 0.158 0.000 0.767 266 L CB -0.971 41.217 42.059 0.215 0.000 0.917 266 L HN 0.411 nan 8.230 nan 0.000 0.441 267 G N 0.469 109.337 108.800 0.113 0.000 2.542 267 G HA2 0.083 4.043 3.960 0.000 0.000 0.176 267 G HA3 0.083 4.043 3.960 0.000 0.000 0.176 267 G C 0.126 175.090 174.900 0.107 0.000 0.335 267 G CA 0.130 45.275 45.100 0.075 0.000 0.972 267 G HN 0.712 nan 8.290 nan 0.000 0.420 268 G N 1.129 110.018 108.800 0.148 0.000 2.316 268 G HA2 0.531 4.491 3.960 0.000 0.000 0.296 268 G HA3 0.531 4.491 3.960 0.000 0.000 0.296 268 G C 0.199 175.255 174.900 0.260 0.000 1.399 268 G CA 0.248 45.440 45.100 0.152 0.000 0.833 268 G HN 0.443 nan 8.290 nan 0.000 0.565 269 E N -0.703 119.612 120.200 0.191 0.000 2.285 269 E HA 0.013 4.363 4.350 0.000 0.000 0.194 269 E C 1.014 177.735 176.600 0.203 0.000 0.997 269 E CA 1.270 57.812 56.400 0.237 0.000 0.845 269 E CB 0.107 29.878 29.700 0.118 0.000 0.782 269 E HN 0.578 nan 8.360 nan 0.000 0.491 270 T N -1.315 113.287 114.554 0.079 0.000 2.875 270 T HA 0.330 4.680 4.350 0.000 0.000 0.284 270 T C 1.380 175.938 174.700 -0.237 0.000 0.995 270 T CA -0.624 61.405 62.100 -0.118 0.000 1.060 270 T CB 1.622 70.427 68.868 -0.105 0.000 0.967 270 T HN -0.122 nan 8.240 nan 0.000 0.476 271 I N 0.663 120.838 120.570 -0.658 0.000 2.151 271 I HA -0.102 4.068 4.170 0.000 0.000 0.243 271 I C 0.813 176.825 176.117 -0.176 0.000 1.080 271 I CA 1.327 62.129 61.300 -0.832 0.000 1.339 271 I CB -0.170 37.276 38.000 -0.924 0.000 1.039 271 I HN 0.530 nan 8.210 nan 0.000 0.409 272 I N 0.752 121.233 120.570 -0.148 0.000 2.488 272 I HA 0.492 4.662 4.170 0.000 0.000 0.299 272 I C 0.137 176.195 176.117 -0.099 0.000 0.984 272 I CA -0.183 61.078 61.300 -0.065 0.000 1.250 272 I CB 1.168 39.107 38.000 -0.101 0.000 1.389 272 I HN 0.031 nan 8.210 nan 0.000 0.488 273 A N 3.756 126.512 122.820 -0.107 0.000 2.594 273 A HA 0.518 4.838 4.320 0.000 0.000 0.296 273 A C -0.368 177.070 177.584 -0.243 0.000 1.061 273 A CA -0.471 51.476 52.037 -0.149 0.000 0.689 273 A CB 1.488 20.486 19.000 -0.003 0.000 1.280 273 A HN 0.617 nan 8.150 nan 0.000 0.406 274 S N -0.097 115.435 115.700 -0.281 0.000 2.598 274 S HA 0.261 4.731 4.470 0.000 0.000 0.256 274 S C 1.482 176.105 174.600 0.039 0.000 1.350 274 S CA 0.807 58.881 58.200 -0.210 0.000 0.984 274 S CB 0.428 63.546 63.200 -0.136 0.000 0.930 274 S HN 0.833 nan 8.310 nan 0.000 0.577 275 T N 2.065 116.707 114.554 0.147 0.000 2.788 275 T HA -0.126 4.224 4.350 0.000 0.000 0.268 275 T C 1.565 176.310 174.700 0.075 0.000 1.044 275 T CA 1.667 63.847 62.100 0.135 0.000 1.139 275 T CB -0.333 68.612 68.868 0.128 0.000 0.867 275 T HN 0.773 nan 8.240 nan 0.000 0.454 276 R N 1.053 121.585 120.500 0.053 0.000 2.346 276 R HA 0.317 4.657 4.340 0.000 0.000 0.208 276 R C 1.073 177.388 176.300 0.025 0.000 1.052 276 R CA 0.806 56.926 56.100 0.034 0.000 1.116 276 R CB -0.951 29.364 30.300 0.025 0.000 1.003 276 R HN 0.222 nan 8.270 nan 0.000 0.482 277 R N 0.127 120.646 120.500 0.031 0.000 3.863 277 R HA -0.225 4.115 4.340 0.000 0.000 0.313 277 R C -0.587 175.722 176.300 0.015 0.000 1.202 277 R CA 2.070 58.189 56.100 0.032 0.000 0.852 277 R CB -3.151 27.172 30.300 0.038 0.000 1.292 277 R HN 0.811 nan 8.270 nan 0.000 0.519 278 E N -0.568 119.623 120.200 -0.015 0.000 2.281 278 E HA 0.539 4.889 4.350 0.000 0.000 0.262 278 E C -2.667 173.886 176.600 -0.079 0.000 0.933 278 E CA -2.566 53.815 56.400 -0.031 0.000 0.809 278 E CB 1.839 31.522 29.700 -0.027 0.000 1.242 278 E HN 0.191 nan 8.360 nan 0.000 0.418 279 P HA -0.008 nan 4.420 nan 0.000 0.266 279 P C -0.808 176.391 177.300 -0.169 0.000 1.195 279 P CA 0.432 63.459 63.100 -0.122 0.000 0.768 279 P CB 0.427 32.072 31.700 -0.091 0.000 0.838 280 L N 1.796 122.868 121.223 -0.252 0.000 2.360 280 L HA 0.363 4.703 4.340 0.000 0.000 0.271 280 L C 0.789 177.527 176.870 -0.221 0.000 1.057 280 L CA -0.564 54.091 54.840 -0.309 0.000 0.803 280 L CB 1.199 42.904 42.059 -0.590 0.000 1.207 280 L HN 0.406 nan 8.230 nan 0.000 0.445 281 S N -0.602 114.997 115.700 -0.169 0.000 2.565 281 S HA 0.094 4.564 4.470 0.000 0.000 0.274 281 S C 1.027 175.542 174.600 -0.141 0.000 1.309 281 S CA -0.215 57.913 58.200 -0.121 0.000 1.043 281 S CB 1.497 64.654 63.200 -0.072 0.000 0.939 281 S HN 0.718 nan 8.310 nan 0.000 0.504 282 S N 2.300 117.920 115.700 -0.134 0.000 2.447 282 S HA -0.001 4.469 4.470 0.000 0.000 0.233 282 S C 1.861 176.382 174.600 -0.131 0.000 1.006 282 S CA 0.661 58.763 58.200 -0.164 0.000 0.957 282 S CB -1.223 61.892 63.200 -0.142 0.000 0.773 282 S HN 1.027 nan 8.310 nan 0.000 0.507 283 G N 1.162 109.915 108.800 -0.078 0.000 2.443 283 G HA2 -0.060 3.900 3.960 0.000 0.000 0.219 283 G HA3 -0.060 3.900 3.960 0.000 0.000 0.219 283 G C 1.351 176.248 174.900 -0.005 0.000 1.131 283 G CA 1.237 46.312 45.100 -0.042 0.000 0.775 283 G HN 0.562 nan 8.290 nan 0.000 0.547 284 T N 0.736 115.299 114.554 0.015 0.000 2.770 284 T HA -0.048 4.302 4.350 0.000 0.000 0.258 284 T C 2.581 177.470 174.700 0.316 0.000 1.039 284 T CA 0.967 63.160 62.100 0.154 0.000 1.143 284 T CB -0.303 68.665 68.868 0.167 0.000 0.866 284 T HN 0.031 nan 8.240 nan 0.000 0.428 285 V N 1.816 121.810 119.914 0.133 0.000 2.250 285 V HA -0.235 3.885 4.120 0.000 0.000 0.250 285 V C 2.773 178.978 176.094 0.185 0.000 1.060 285 V CA 2.247 64.667 62.300 0.199 0.000 1.030 285 V CB -1.042 30.624 31.823 -0.261 0.000 0.643 285 V HN 0.556 nan 8.190 nan 0.000 0.445 286 S N -0.258 115.421 115.700 -0.036 0.000 2.359 286 S HA -0.328 4.142 4.470 0.000 0.000 0.223 286 S C 2.234 176.991 174.600 0.262 0.000 1.039 286 S CA 2.326 60.590 58.200 0.105 0.000 1.042 286 S CB -0.445 62.774 63.200 0.031 0.000 0.915 286 S HN 0.562 nan 8.310 nan 0.000 0.439 287 R N -1.202 119.389 120.500 0.153 0.000 2.105 287 R HA -0.120 4.220 4.340 0.000 0.000 0.239 287 R C 2.031 178.367 176.300 0.059 0.000 1.135 287 R CA 1.966 58.104 56.100 0.064 0.000 0.967 287 R CB -0.467 29.798 30.300 -0.058 0.000 0.861 287 R HN 0.624 nan 8.270 nan 0.000 0.442 288 Y N -0.797 119.632 120.300 0.215 0.000 2.395 288 Y HA -0.064 4.486 4.550 -0.000 0.000 0.293 288 Y C 1.028 177.028 175.900 0.166 0.000 1.123 288 Y CA 0.290 58.481 58.100 0.151 0.000 1.227 288 Y CB -0.010 38.515 38.460 0.109 0.000 1.012 288 Y HN 0.053 nan 8.280 nan 0.000 0.552 292 A N 2.321 125.089 122.820 -0.087 0.000 1.917 292 A HA -0.182 4.138 4.320 0.000 0.000 0.219 292 A C 2.172 179.645 177.584 -0.185 0.000 1.182 292 A CA 2.043 53.995 52.037 -0.142 0.000 0.633 292 A CB -0.584 18.304 19.000 -0.185 0.000 0.819 292 A HN 0.285 nan 8.150 nan 0.000 0.448 293 R N -0.120 120.203 120.500 -0.295 0.000 2.096 293 R HA -0.196 4.144 4.340 0.000 0.000 0.240 293 R C 2.176 178.446 176.300 -0.050 0.000 1.139 293 R CA 2.079 58.049 56.100 -0.217 0.000 0.952 293 R CB -0.285 29.851 30.300 -0.272 0.000 0.854 293 R HN 0.572 nan 8.270 nan 0.000 0.436 294 K N -0.169 120.207 120.400 -0.040 0.000 2.002 294 K HA -0.098 4.222 4.320 0.000 0.000 0.209 294 K C 2.109 178.700 176.600 -0.014 0.000 1.048 294 K CA 1.415 57.701 56.287 -0.001 0.000 0.930 294 K CB -0.267 32.232 32.500 -0.003 0.000 0.714 294 K HN 0.236 nan 8.250 nan 0.000 0.438 295 A N 1.481 124.281 122.820 -0.033 0.000 2.093 295 A HA -0.213 4.107 4.320 0.000 0.000 0.222 295 A C 2.103 179.666 177.584 -0.034 0.000 1.162 295 A CA 2.257 54.274 52.037 -0.033 0.000 0.655 295 A CB -0.683 18.293 19.000 -0.041 0.000 0.805 295 A HN 0.446 nan 8.150 nan 0.000 0.461 296 S N -2.020 113.657 115.700 -0.038 0.000 2.496 296 S HA 0.320 4.790 4.470 0.000 0.000 0.224 296 S C 1.639 176.221 174.600 -0.030 0.000 0.996 296 S CA 1.192 59.372 58.200 -0.034 0.000 0.927 296 S CB -0.437 62.744 63.200 -0.032 0.000 0.774 296 S HN 1.955 nan 8.310 nan 0.000 0.524 297 G N 1.054 109.841 108.800 -0.023 0.000 2.189 297 G HA2 -0.265 3.695 3.960 0.000 0.000 0.267 297 G HA3 -0.265 3.695 3.960 0.000 0.000 0.267 297 G C 0.139 174.996 174.900 -0.072 0.000 0.975 297 G CA 0.500 45.579 45.100 -0.034 0.000 0.644 297 G HN 0.572 nan 8.290 nan 0.000 0.537 298 L N 0.551 121.718 121.223 -0.094 0.000 2.489 298 L HA 0.387 4.727 4.340 0.000 0.000 0.285 298 L C 0.805 177.417 176.870 -0.430 0.000 1.259 298 L CA 0.579 55.254 54.840 -0.276 0.000 0.828 298 L CB 0.533 42.416 42.059 -0.294 0.000 1.094 298 L HN 0.219 nan 8.230 nan 0.000 0.524 299 S N 0.107 115.377 115.700 -0.717 0.000 2.548 299 S HA 0.791 5.261 4.470 0.000 0.000 0.286 299 S C -1.027 173.031 174.600 -0.904 0.000 1.098 299 S CA -0.518 57.347 58.200 -0.559 0.000 0.930 299 S CB 1.651 64.708 63.200 -0.238 0.000 1.070 299 S HN 0.306 nan 8.310 nan 0.000 0.480 300 F N 0.456 120.417 119.950 0.018 0.000 2.675 300 F HA 0.521 5.048 4.527 0.000 0.000 0.324 300 F C 0.245 176.060 175.800 0.025 0.000 1.106 300 F CA -1.089 56.926 58.000 0.026 0.000 0.970 300 F CB 1.036 40.057 39.000 0.035 0.000 1.385 300 F HN 0.377 nan 8.300 nan 0.000 0.489 301 E N 0.308 120.649 120.200 0.235 0.000 2.231 301 E HA 0.532 4.882 4.350 0.000 0.000 0.277 301 E C 0.236 176.917 176.600 0.135 0.000 0.999 301 E CA -0.064 56.419 56.400 0.138 0.000 0.827 301 E CB 1.603 31.362 29.700 0.098 0.000 1.101 301 E HN 0.893 nan 8.360 nan 0.000 0.393 302 G N 3.330 112.189 108.800 0.097 0.000 2.697 302 G HA2 -0.236 3.724 3.960 0.000 0.000 0.240 302 G HA3 -0.236 3.724 3.960 0.000 0.000 0.240 302 G C -0.656 174.294 174.900 0.082 0.000 1.346 302 G CA -0.565 44.581 45.100 0.075 0.000 0.887 302 G HN 0.593 nan 8.290 nan 0.000 0.569 303 D N 1.830 122.261 120.400 0.052 0.000 2.400 303 D HA 0.444 5.084 4.640 0.000 0.000 0.238 303 D C -1.795 174.500 176.300 -0.008 0.000 1.157 303 D CA -0.242 53.779 54.000 0.035 0.000 0.889 303 D CB 0.156 40.969 40.800 0.022 0.000 1.199 303 D HN 0.266 nan 8.370 nan 0.000 0.436 304 P HA 0.193 nan 4.420 nan 0.000 0.271 304 P C -2.487 174.624 177.300 -0.316 0.000 1.218 304 P CA -0.958 61.961 63.100 -0.301 0.000 0.780 304 P CB 0.136 31.755 31.700 -0.136 0.000 0.901 305 P HA 0.115 nan 4.420 nan 0.000 0.272 305 P C -0.198 177.120 177.300 0.030 0.000 1.223 305 P CA 0.111 63.082 63.100 -0.215 0.000 0.784 305 P CB 0.294 31.840 31.700 -0.256 0.000 0.923 306 T N -1.724 112.913 114.554 0.138 0.000 2.883 306 T HA 0.355 4.705 4.350 0.000 0.000 0.284 306 T C 0.697 175.469 174.700 0.119 0.000 1.041 306 T CA -0.524 61.738 62.100 0.270 0.000 1.007 306 T CB 0.309 69.290 68.868 0.190 0.000 1.220 306 T HN 0.154 nan 8.240 nan 0.000 0.552 307 F N 0.804 120.658 119.950 -0.160 0.000 2.154 307 F HA -0.141 4.386 4.527 0.000 0.000 0.301 307 F C 2.359 177.989 175.800 -0.283 0.000 1.087 307 F CA 2.231 59.843 58.000 -0.645 0.000 1.274 307 F CB -0.613 38.182 39.000 -0.341 0.000 1.009 307 F HN 0.902 nan 8.300 nan 0.000 0.485 308 H N 0.027 119.144 119.070 0.078 0.000 2.518 308 H HA -0.079 4.478 4.556 0.000 0.000 0.289 308 H C 1.951 177.251 175.328 -0.046 0.000 1.051 308 H CA 1.527 57.610 56.048 0.059 0.000 1.280 308 H CB -0.134 29.671 29.762 0.070 0.000 1.380 308 H HN 0.219 nan 8.280 nan 0.000 0.566 309 E N 0.063 120.202 120.200 -0.102 0.000 2.358 309 E HA -0.062 4.288 4.350 0.000 0.000 0.195 309 E C 2.181 178.666 176.600 -0.193 0.000 1.010 309 E CA 0.259 56.589 56.400 -0.117 0.000 0.856 309 E CB -0.011 29.672 29.700 -0.029 0.000 0.795 309 E HN 0.564 nan 8.360 nan 0.000 0.504 310 L N 0.248 121.269 121.223 -0.337 0.000 2.265 310 L HA -0.093 4.247 4.340 0.000 0.000 0.215 310 L C 2.605 179.310 176.870 -0.275 0.000 1.117 310 L CA 0.792 55.423 54.840 -0.348 0.000 0.782 310 L CB -0.247 41.442 42.059 -0.618 0.000 0.914 310 L HN 0.012 nan 8.230 nan 0.000 0.441 311 R N -0.540 119.790 120.500 -0.285 0.000 2.119 311 R HA -0.067 4.273 4.340 0.000 0.000 0.222 311 R C 2.231 178.431 176.300 -0.166 0.000 1.088 311 R CA 1.211 57.173 56.100 -0.230 0.000 0.984 311 R CB 0.128 30.223 30.300 -0.342 0.000 0.884 311 R HN 0.205 nan 8.270 nan 0.000 0.447 312 S N 0.973 116.576 115.700 -0.161 0.000 2.406 312 S HA -0.073 4.397 4.470 0.000 0.000 0.224 312 S C 1.609 176.168 174.600 -0.067 0.000 1.030 312 S CA 0.483 58.633 58.200 -0.082 0.000 0.958 312 S CB -0.149 63.018 63.200 -0.056 0.000 0.811 312 S HN 0.233 nan 8.310 nan 0.000 0.489 313 L N 2.215 123.381 121.223 -0.095 0.000 2.046 313 L HA -0.041 4.299 4.340 0.000 0.000 0.208 313 L C 2.394 179.184 176.870 -0.132 0.000 1.077 313 L CA 1.971 56.750 54.840 -0.102 0.000 0.747 313 L CB -1.213 40.769 42.059 -0.127 0.000 0.896 313 L HN 0.316 nan 8.230 nan 0.000 0.432 314 S N -0.656 114.957 115.700 -0.145 0.000 2.359 314 S HA -0.208 4.262 4.470 0.000 0.000 0.224 314 S C 2.178 176.780 174.600 0.003 0.000 1.035 314 S CA 1.513 59.638 58.200 -0.124 0.000 1.018 314 S CB -0.601 62.568 63.200 -0.051 0.000 0.876 314 S HN 0.672 nan 8.310 nan 0.000 0.448 315 A N 1.756 124.590 122.820 0.023 0.000 1.865 315 A HA -0.100 4.220 4.320 0.000 0.000 0.217 315 A C 2.320 179.948 177.584 0.073 0.000 1.191 315 A CA 1.667 53.746 52.037 0.070 0.000 0.623 315 A CB -0.833 18.182 19.000 0.024 0.000 0.826 315 A HN 0.633 nan 8.150 nan 0.000 0.444 316 R N -0.754 119.757 120.500 0.019 0.000 2.091 316 R HA -0.087 4.253 4.340 0.000 0.000 0.238 316 R C 2.161 178.458 176.300 -0.005 0.000 1.136 316 R CA 1.558 57.666 56.100 0.014 0.000 0.959 316 R CB -0.507 29.793 30.300 -0.001 0.000 0.856 316 R HN 0.552 nan 8.270 nan 0.000 0.437 317 L N -0.975 120.205 121.223 -0.071 0.000 1.994 317 L HA -0.215 4.125 4.340 0.000 0.000 0.208 317 L C 2.238 179.049 176.870 -0.098 0.000 1.071 317 L CA 1.368 56.123 54.840 -0.141 0.000 0.745 317 L CB -0.583 41.302 42.059 -0.291 0.000 0.892 317 L HN 0.180 nan 8.230 nan 0.000 0.431 318 Y N 0.284 120.579 120.300 -0.009 0.000 2.274 318 Y HA -0.263 4.287 4.550 0.000 0.000 0.290 318 Y C 2.617 178.536 175.900 0.031 0.000 1.145 318 Y CA 1.226 59.339 58.100 0.023 0.000 1.203 318 Y CB -0.509 38.081 38.460 0.217 0.000 0.984 318 Y HN 0.272 nan 8.280 nan 0.000 0.533 319 E N 0.387 120.700 120.200 0.189 0.000 2.049 319 E HA -0.270 4.080 4.350 0.000 0.000 0.198 319 E C 1.962 178.604 176.600 0.070 0.000 1.007 319 E CA 1.862 58.335 56.400 0.121 0.000 0.809 319 E CB 0.031 29.781 29.700 0.083 0.000 0.749 319 E HN 0.450 nan 8.360 nan 0.000 0.450 320 K N 0.049 120.472 120.400 0.039 0.000 1.991 320 K HA -0.157 4.163 4.320 0.000 0.000 0.207 320 K C 2.416 179.011 176.600 -0.009 0.000 1.045 320 K CA 1.134 57.428 56.287 0.012 0.000 0.937 320 K CB -0.295 32.205 32.500 0.001 0.000 0.720 320 K HN 0.156 nan 8.250 nan 0.000 0.438 321 Q N 0.928 120.713 119.800 -0.026 0.000 1.998 321 Q HA -0.223 4.117 4.340 0.000 0.000 0.209 321 Q C 1.856 177.807 176.000 -0.082 0.000 1.002 321 Q CA 1.971 57.740 55.803 -0.057 0.000 0.858 321 Q CB -0.011 28.674 28.738 -0.089 0.000 0.932 321 Q HN 0.271 nan 8.270 nan 0.000 0.416 322 I N -1.386 119.118 120.570 -0.110 0.000 4.169 322 I HA 0.066 4.236 4.170 0.000 0.000 0.230 322 I C 0.614 176.673 176.117 -0.096 0.000 1.009 322 I CA 0.413 61.588 61.300 -0.208 0.000 1.554 322 I CB 0.507 38.162 38.000 -0.574 0.000 1.437 322 I HN 0.211 nan 8.210 nan 0.000 0.458 323 S N -0.754 114.930 115.700 -0.027 0.000 2.567 323 S HA 0.222 4.692 4.470 0.000 0.000 0.270 323 S C -0.361 174.298 174.600 0.099 0.000 1.152 323 S CA -0.856 57.364 58.200 0.034 0.000 0.835 323 S CB 1.491 64.696 63.200 0.009 0.000 1.115 323 S HN 0.277 nan 8.310 nan 0.000 0.459 324 D N 1.433 121.873 120.400 0.066 0.000 2.144 324 D HA -0.080 4.560 4.640 0.000 0.000 0.199 324 D C 2.294 178.627 176.300 0.054 0.000 0.984 324 D CA 1.864 55.905 54.000 0.069 0.000 0.834 324 D CB -0.549 40.282 40.800 0.052 0.000 0.955 324 D HN 0.770 nan 8.370 nan 0.000 0.465 325 K N 1.339 121.751 120.400 0.020 0.000 2.063 325 K HA -0.181 4.139 4.320 0.000 0.000 0.208 325 K C 1.892 178.394 176.600 -0.163 0.000 1.048 325 K CA 1.344 57.595 56.287 -0.060 0.000 0.928 325 K CB -1.591 30.848 32.500 -0.101 0.000 0.713 325 K HN 0.232 nan 8.250 nan 0.000 0.442 326 F N 1.369 121.175 119.950 -0.239 0.000 2.102 326 F HA 0.017 4.544 4.527 0.000 0.000 0.298 326 F C 2.654 178.351 175.800 -0.172 0.000 1.105 326 F CA 1.430 59.274 58.000 -0.260 0.000 1.239 326 F CB -0.432 38.436 39.000 -0.219 0.000 0.991 326 F HN 0.253 nan 8.300 nan 0.000 0.474 327 A N 0.263 123.124 122.820 0.070 0.000 1.917 327 A HA -0.259 4.061 4.320 0.000 0.000 0.219 327 A C 2.203 179.700 177.584 -0.146 0.000 1.182 327 A CA 1.910 53.942 52.037 -0.008 0.000 0.633 327 A CB -0.861 18.209 19.000 0.116 0.000 0.819 327 A HN 0.552 nan 8.150 nan 0.000 0.448 328 Q N -0.633 119.127 119.800 -0.066 0.000 2.020 328 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 328 Q C 1.963 177.934 176.000 -0.048 0.000 0.982 328 Q CA 1.969 57.762 55.803 -0.016 0.000 0.838 328 Q CB -0.579 28.238 28.738 0.132 0.000 0.899 328 Q HN 0.911 nan 8.270 nan 0.000 0.423 329 H N -0.239 118.673 119.070 -0.263 0.000 2.387 329 H HA -0.124 4.432 4.556 0.000 0.000 0.299 329 H C 2.169 177.265 175.328 -0.387 0.000 1.090 329 H CA 0.739 56.617 56.048 -0.284 0.000 1.332 329 H CB 0.174 29.782 29.762 -0.257 0.000 1.386 329 H HN 0.075 nan 8.280 nan 0.000 0.516 330 L N 1.133 122.081 121.223 -0.458 0.000 2.027 330 L HA -0.133 4.207 4.340 0.000 0.000 0.206 330 L C 2.094 178.771 176.870 -0.321 0.000 1.074 330 L CA 1.341 55.883 54.840 -0.497 0.000 0.745 330 L CB -0.504 41.091 42.059 -0.773 0.000 0.898 330 L HN 0.206 nan 8.230 nan 0.000 0.433 331 L N -0.257 120.762 121.223 -0.339 0.000 2.275 331 L HA 0.062 4.402 4.340 0.000 0.000 0.215 331 L C 1.332 177.978 176.870 -0.373 0.000 1.119 331 L CA 0.740 55.355 54.840 -0.375 0.000 0.790 331 L CB -1.089 40.622 42.059 -0.580 0.000 0.919 331 L HN 0.616 nan 8.230 nan 0.000 0.443 332 G N 0.315 108.929 108.800 -0.311 0.000 2.291 332 G HA2 -0.225 3.735 3.960 0.000 0.000 0.271 332 G HA3 -0.225 3.735 3.960 0.000 0.000 0.271 332 G C -0.180 174.681 174.900 -0.066 0.000 1.099 332 G CA -0.314 44.679 45.100 -0.178 0.000 0.919 332 G HN 0.368 nan 8.290 nan 0.000 0.496 333 H N 0.002 119.039 119.070 -0.055 0.000 2.562 333 H HA 0.313 4.869 4.556 0.000 0.000 0.314 333 H C 1.373 176.667 175.328 -0.057 0.000 1.079 333 H CA -0.636 55.388 56.048 -0.039 0.000 1.349 333 H CB 1.319 31.071 29.762 -0.018 0.000 1.432 333 H HN 0.321 nan 8.280 nan 0.000 0.479 334 K N 1.223 121.668 120.400 0.075 0.000 2.555 334 K HA 0.005 4.325 4.320 0.000 0.000 0.193 334 K C 0.788 177.393 176.600 0.008 0.000 1.032 334 K CA 0.319 56.610 56.287 0.007 0.000 1.004 334 K CB 0.512 33.010 32.500 -0.005 0.000 0.804 334 K HN 0.277 nan 8.250 nan 0.000 0.496 335 S N -0.968 114.753 115.700 0.036 0.000 2.921 335 S HA 0.400 4.870 4.470 0.000 0.000 0.315 335 S C -0.356 174.277 174.600 0.054 0.000 1.087 335 S CA 0.100 58.314 58.200 0.022 0.000 0.877 335 S CB 1.414 64.609 63.200 -0.009 0.000 1.340 335 S HN 0.174 nan 8.310 nan 0.000 0.622 336 D N -0.832 119.590 120.400 0.038 0.000 2.562 336 D HA 0.531 5.171 4.640 0.000 0.000 0.246 336 D C 0.565 176.884 176.300 0.030 0.000 1.347 336 D CA 0.563 54.595 54.000 0.053 0.000 0.800 336 D CB -0.370 40.458 40.800 0.046 0.000 1.111 336 D HN 0.951 nan 8.370 nan 0.000 0.508 350 W N 2.231 123.537 121.300 0.009 0.000 2.611 350 W HA 0.280 4.940 4.660 0.000 0.000 0.346 350 W C 0.113 176.636 176.519 0.007 0.000 1.365 350 W CA 0.732 58.081 57.345 0.007 0.000 1.313 350 W CB -0.046 29.418 29.460 0.006 0.000 1.351 350 W HN 0.317 nan 8.180 nan 0.000 0.576 351 D N 4.285 124.795 120.400 0.184 0.000 2.396 351 D HA 0.075 4.715 4.640 0.000 0.000 0.225 351 D C -0.106 176.269 176.300 0.125 0.000 1.121 351 D CA -0.473 53.597 54.000 0.116 0.000 0.853 351 D CB 0.549 41.383 40.800 0.058 0.000 1.043 351 D HN -0.023 nan 8.370 nan 0.000 0.500 352 K N 3.881 124.345 120.400 0.108 0.000 2.447 352 K HA 0.140 4.460 4.320 0.000 0.000 0.281 352 K C 0.107 176.742 176.600 0.057 0.000 1.031 352 K CA -0.064 56.270 56.287 0.078 0.000 1.019 352 K CB 0.707 33.241 32.500 0.056 0.000 0.918 352 K HN 0.586 nan 8.250 nan 0.000 0.476 353 I N 3.325 123.926 120.570 0.051 0.000 2.297 353 I HA 0.031 4.201 4.170 0.000 0.000 0.291 353 I C 0.900 177.034 176.117 0.028 0.000 1.033 353 I CA -0.170 61.153 61.300 0.039 0.000 1.253 353 I CB 1.123 39.147 38.000 0.039 0.000 1.396 353 I HN 0.561 nan 8.210 nan 0.000 0.476 354 E N 7.074 127.289 120.200 0.024 0.000 2.301 354 E HA 0.380 4.730 4.350 0.000 0.000 0.275 354 E C 0.247 176.857 176.600 0.016 0.000 1.030 354 E CA -0.570 55.841 56.400 0.018 0.000 0.852 354 E CB 1.073 30.783 29.700 0.017 0.000 1.060 354 E HN 0.676 nan 8.360 nan 0.000 0.401 355 I N 2.227 122.804 120.570 0.013 0.000 3.539 355 I HA 0.041 4.211 4.170 0.000 0.000 0.297 355 I C 0.575 176.697 176.117 0.010 0.000 1.284 355 I CA 0.275 61.582 61.300 0.011 0.000 1.355 355 I CB -0.808 37.198 38.000 0.009 0.000 1.144 355 I HN 0.417 nan 8.210 nan 0.000 0.495 356 K N 0.000 120.406 120.400 0.011 0.000 2.780 356 K HA 0.000 4.320 4.320 0.000 0.000 0.191 356 K CA 0.000 56.293 56.287 0.010 0.000 0.838 356 K CB 0.000 32.506 32.500 0.010 0.000 1.064 356 K HN 0.000 nan 8.250 nan 0.000 0.543