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 2hd0_1_B DATA FIRST_RESID 2 DATA SEQUENCE SHMXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXQASLLKVP DATA SEQUENCE YFVRVQGLLR ICALARKIAG GHYVQMAIIK LGALTGTYVY NHLTPLRDWA DATA SEQUENCE HNGLRDLAVA VEPVVFSRME TKLITWGADT AACGDIINGL PVSARRGQEI DATA SEQUENCE LLGPADGMVS KGWRLL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.655 174.600 0.091 0.000 1.055 2 S CA 0.000 58.252 58.200 0.086 0.000 1.107 2 S CB 0.000 63.242 63.200 0.071 0.000 0.593 3 H N 4.429 123.512 119.070 0.022 0.000 2.489 3 H HA 0.140 4.696 4.556 0.000 0.000 0.295 3 H C 1.111 176.438 175.328 -0.002 0.000 1.082 3 H CA 1.886 57.940 56.048 0.010 0.000 1.295 3 H CB 0.091 29.857 29.762 0.006 0.000 1.380 3 H HN 0.455 nan 8.280 nan 0.000 0.548 95 A N 1.805 124.567 122.820 -0.096 0.000 2.640 95 A HA -0.198 4.122 4.320 0.001 0.000 0.300 95 A C 0.286 177.861 177.584 -0.015 0.000 1.499 95 A CA 1.055 53.041 52.037 -0.085 0.000 0.759 95 A CB -2.044 16.904 19.000 -0.085 0.000 1.048 95 A HN 0.566 nan 8.150 nan 0.000 0.450 96 S N -1.363 114.341 115.700 0.005 0.000 2.489 96 S HA 0.684 5.154 4.470 0.001 0.000 0.291 96 S C 0.735 175.345 174.600 0.018 0.000 1.151 96 S CA -0.458 57.759 58.200 0.029 0.000 1.082 96 S CB 1.421 64.657 63.200 0.059 0.000 1.019 96 S HN 0.533 nan 8.310 nan 0.000 0.492 97 L N 1.645 122.876 121.223 0.013 0.000 2.291 97 L HA 0.240 4.581 4.340 0.001 0.000 0.214 97 L C 0.506 177.383 176.870 0.012 0.000 1.120 97 L CA 1.137 55.981 54.840 0.008 0.000 0.799 97 L CB -0.675 41.384 42.059 0.000 0.000 0.925 97 L HN 0.640 nan 8.230 nan 0.000 0.446 98 L N 0.147 121.380 121.223 0.017 0.000 2.282 98 L HA 0.248 4.588 4.340 0.001 0.000 0.288 98 L C 0.390 177.278 176.870 0.030 0.000 1.033 98 L CA -0.441 54.410 54.840 0.018 0.000 0.807 98 L CB 0.978 43.044 42.059 0.013 0.000 1.209 98 L HN -0.040 nan 8.230 nan 0.000 0.423 99 K N 3.543 123.959 120.400 0.028 0.000 2.121 99 K HA 0.342 4.662 4.320 0.001 0.000 0.235 99 K C -0.988 175.634 176.600 0.036 0.000 1.200 99 K CA -0.076 56.232 56.287 0.035 0.000 1.115 99 K CB 0.119 32.637 32.500 0.030 0.000 1.474 99 K HN 0.286 nan 8.250 nan 0.000 0.295 100 V N 2.472 122.413 119.914 0.046 0.000 2.971 100 V HA 0.246 4.367 4.120 0.001 0.000 0.309 100 V C -2.447 173.691 176.094 0.075 0.000 1.130 100 V CA -2.294 60.035 62.300 0.048 0.000 0.964 100 V CB 2.230 34.072 31.823 0.031 0.000 1.029 100 V HN 0.397 nan 8.190 nan 0.000 0.427 101 P HA 0.068 nan 4.420 nan 0.000 0.268 101 P C 0.151 177.543 177.300 0.154 0.000 1.204 101 P CA 0.120 63.295 63.100 0.126 0.000 0.768 101 P CB 0.325 32.094 31.700 0.115 0.000 0.842 102 Y N 4.339 124.695 120.300 0.094 0.000 2.102 102 Y HA -0.295 4.255 4.550 0.001 0.000 0.280 102 Y C 1.924 177.882 175.900 0.096 0.000 1.178 102 Y CA 1.636 59.790 58.100 0.090 0.000 1.146 102 Y CB -1.070 37.451 38.460 0.103 0.000 0.968 102 Y HN 0.367 nan 8.280 nan 0.000 0.504 103 F N -0.251 119.577 119.950 -0.204 0.000 2.095 103 F HA -0.253 4.274 4.527 0.001 0.000 0.298 103 F C 2.219 177.877 175.800 -0.237 0.000 1.104 103 F CA 2.178 60.014 58.000 -0.274 0.000 1.232 103 F CB -0.622 38.323 39.000 -0.092 0.000 0.987 103 F HN -0.088 nan 8.300 nan 0.000 0.475 104 V N 0.435 120.389 119.914 0.066 0.000 2.515 104 V HA -0.235 3.885 4.120 0.001 0.000 0.250 104 V C 2.384 178.404 176.094 -0.123 0.000 1.058 104 V CA 1.865 64.165 62.300 0.001 0.000 1.064 104 V CB -0.650 31.213 31.823 0.067 0.000 0.675 104 V HN 0.272 nan 8.190 nan 0.000 0.461 105 R N -0.483 119.931 120.500 -0.143 0.000 2.092 105 R HA -0.076 4.265 4.340 0.001 0.000 0.231 105 R C 2.216 178.370 176.300 -0.243 0.000 1.119 105 R CA 1.149 57.164 56.100 -0.143 0.000 0.970 105 R CB -0.344 29.919 30.300 -0.062 0.000 0.864 105 R HN 0.400 nan 8.270 nan 0.000 0.440 106 V N 1.157 120.824 119.914 -0.412 0.000 2.515 106 V HA -0.226 3.894 4.120 0.001 0.000 0.250 106 V C 2.188 178.025 176.094 -0.429 0.000 1.058 106 V CA 1.591 63.615 62.300 -0.460 0.000 1.064 106 V CB -0.414 31.024 31.823 -0.642 0.000 0.675 106 V HN 0.353 nan 8.190 nan 0.000 0.461 107 Q N 0.209 119.755 119.800 -0.423 0.000 2.020 107 Q HA -0.145 4.195 4.340 0.001 0.000 0.202 107 Q C 2.444 178.306 176.000 -0.230 0.000 0.982 107 Q CA 1.823 57.430 55.803 -0.327 0.000 0.838 107 Q CB -0.637 27.954 28.738 -0.244 0.000 0.899 107 Q HN 0.692 nan 8.270 nan 0.000 0.423 108 G N 1.020 109.712 108.800 -0.181 0.000 2.440 108 G HA2 -0.271 3.689 3.960 0.001 0.000 0.218 108 G HA3 -0.271 3.689 3.960 0.001 0.000 0.218 108 G C 1.383 176.194 174.900 -0.148 0.000 1.154 108 G CA 0.721 45.742 45.100 -0.132 0.000 0.767 108 G HN 0.205 nan 8.290 nan 0.000 0.552 109 L N 0.366 121.476 121.223 -0.187 0.000 2.017 109 L HA 0.105 4.445 4.340 0.001 0.000 0.208 109 L C 2.727 179.448 176.870 -0.248 0.000 1.073 109 L CA 1.343 56.065 54.840 -0.196 0.000 0.745 109 L CB -0.318 41.612 42.059 -0.215 0.000 0.894 109 L HN 0.205 nan 8.230 nan 0.000 0.432 110 L N -0.916 120.095 121.223 -0.355 0.000 2.291 110 L HA -0.157 4.184 4.340 0.001 0.000 0.214 110 L C 3.011 179.744 176.870 -0.228 0.000 1.120 110 L CA 1.023 55.590 54.840 -0.457 0.000 0.799 110 L CB -0.862 40.796 42.059 -0.668 0.000 0.925 110 L HN 0.303 nan 8.230 nan 0.000 0.446 111 R N 0.769 121.171 120.500 -0.164 0.000 2.115 111 R HA -0.035 4.306 4.340 0.001 0.000 0.226 111 R C 1.824 178.094 176.300 -0.049 0.000 1.100 111 R CA 1.456 57.506 56.100 -0.083 0.000 0.980 111 R CB -1.283 28.972 30.300 -0.075 0.000 0.875 111 R HN 0.372 nan 8.270 nan 0.000 0.445 112 I N -0.281 120.250 120.570 -0.064 0.000 2.286 112 I HA -0.235 3.935 4.170 0.001 0.000 0.245 112 I C 2.441 178.554 176.117 -0.006 0.000 1.104 112 I CA 0.921 62.200 61.300 -0.035 0.000 1.397 112 I CB -0.369 37.602 38.000 -0.047 0.000 1.072 112 I HN 0.309 nan 8.210 nan 0.000 0.417 113 C N 1.053 120.345 119.300 -0.014 0.000 2.429 113 C HA -0.115 4.345 4.460 0.001 0.000 0.277 113 C C 3.243 178.318 174.990 0.141 0.000 1.262 113 C CA 0.922 59.985 59.018 0.075 0.000 1.733 113 C CB -1.143 26.650 27.740 0.088 0.000 2.010 113 C HN 0.598 nan 8.230 nan 0.000 0.483 114 A N 0.557 123.445 122.820 0.113 0.000 1.986 114 A HA -0.177 4.144 4.320 0.001 0.000 0.220 114 A C 2.052 179.696 177.584 0.100 0.000 1.171 114 A CA 1.638 53.755 52.037 0.134 0.000 0.640 114 A CB -0.650 18.402 19.000 0.088 0.000 0.811 114 A HN 0.665 nan 8.150 nan 0.000 0.451 115 L N -1.277 119.987 121.223 0.069 0.000 2.079 115 L HA -0.204 4.136 4.340 0.001 0.000 0.210 115 L C 2.794 179.708 176.870 0.073 0.000 1.081 115 L CA 1.251 56.125 54.840 0.056 0.000 0.752 115 L CB -0.442 41.638 42.059 0.035 0.000 0.896 115 L HN 0.441 nan 8.230 nan 0.000 0.433 116 A N -0.669 122.207 122.820 0.093 0.000 2.275 116 A HA -0.042 4.278 4.320 0.001 0.000 0.212 116 A C 2.285 179.977 177.584 0.180 0.000 1.201 116 A CA 0.103 52.206 52.037 0.110 0.000 0.843 116 A CB -0.425 18.625 19.000 0.085 0.000 0.873 116 A HN 0.288 nan 8.150 nan 0.000 0.492 117 R N -0.083 120.526 120.500 0.180 0.000 2.154 117 R HA -0.221 4.119 4.340 0.001 0.000 0.248 117 R C 1.820 178.218 176.300 0.164 0.000 1.155 117 R CA 2.100 58.317 56.100 0.195 0.000 0.979 117 R CB -0.173 30.207 30.300 0.134 0.000 0.869 117 R HN 0.419 nan 8.270 nan 0.000 0.452 118 K N 0.671 121.146 120.400 0.126 0.000 2.358 118 K HA 0.212 4.532 4.320 0.001 0.000 0.200 118 K C 0.844 177.512 176.600 0.114 0.000 1.030 118 K CA 0.537 56.864 56.287 0.066 0.000 1.097 118 K CB -0.312 32.204 32.500 0.027 0.000 0.862 118 K HN 0.464 nan 8.250 nan 0.000 0.534 119 I N -3.626 117.047 120.570 0.171 0.000 2.970 119 I HA 0.651 4.822 4.170 0.001 0.000 0.310 119 I C 1.627 177.861 176.117 0.196 0.000 1.010 119 I CA -0.529 60.856 61.300 0.141 0.000 1.228 119 I CB 1.158 39.216 38.000 0.097 0.000 1.433 119 I HN 0.062 nan 8.210 nan 0.000 0.573 120 A N 3.381 126.279 122.820 0.131 0.000 1.885 120 A HA -0.149 4.172 4.320 0.001 0.000 0.215 120 A C 1.839 179.504 177.584 0.134 0.000 1.255 120 A CA 2.121 54.236 52.037 0.130 0.000 0.692 120 A CB -1.790 17.265 19.000 0.091 0.000 0.842 120 A HN 1.091 nan 8.150 nan 0.000 0.465 121 G N -1.126 107.735 108.800 0.103 0.000 3.474 121 G HA2 0.378 4.338 3.960 0.001 0.000 0.269 121 G HA3 0.378 4.338 3.960 0.001 0.000 0.269 121 G C 0.973 175.826 174.900 -0.078 0.000 1.339 121 G CA 0.840 45.989 45.100 0.082 0.000 1.258 121 G HN 0.825 nan 8.290 nan 0.000 0.560 122 G N 1.235 109.954 108.800 -0.135 0.000 2.469 122 G HA2 -0.300 3.660 3.960 0.001 0.000 0.220 122 G HA3 -0.300 3.660 3.960 0.001 0.000 0.220 122 G C 1.625 176.338 174.900 -0.312 0.000 1.136 122 G CA 1.329 46.321 45.100 -0.180 0.000 0.759 122 G HN 0.658 nan 8.290 nan 0.000 0.562 123 H N -0.965 117.546 119.070 -0.932 0.000 2.389 123 H HA -0.052 4.505 4.556 0.001 0.000 0.299 123 H C 2.126 177.304 175.328 -0.251 0.000 1.081 123 H CA 1.241 56.985 56.048 -0.507 0.000 1.345 123 H CB -1.099 28.352 29.762 -0.518 0.000 1.393 123 H HN 0.543 nan 8.280 nan 0.000 0.520 124 Y N 1.061 120.949 120.300 -0.687 0.000 2.200 124 Y HA -0.140 4.410 4.550 0.001 0.000 0.290 124 Y C 2.998 178.724 175.900 -0.291 0.000 1.137 124 Y CA 0.795 58.594 58.100 -0.502 0.000 1.163 124 Y CB 0.039 38.203 38.460 -0.494 0.000 0.988 124 Y HN 0.010 nan 8.280 nan 0.000 0.518 125 V N 0.251 120.132 119.914 -0.053 0.000 2.295 125 V HA -0.338 3.783 4.120 0.001 0.000 0.246 125 V C 2.072 178.149 176.094 -0.028 0.000 1.049 125 V CA 1.955 64.233 62.300 -0.037 0.000 1.024 125 V CB -0.755 31.061 31.823 -0.012 0.000 0.648 125 V HN 0.455 nan 8.190 nan 0.000 0.447 126 Q N -0.786 119.021 119.800 0.012 0.000 2.084 126 Q HA -0.251 4.089 4.340 0.001 0.000 0.202 126 Q C 2.291 178.318 176.000 0.045 0.000 0.978 126 Q CA 2.095 57.954 55.803 0.093 0.000 0.844 126 Q CB -0.282 28.590 28.738 0.224 0.000 0.898 126 Q HN 0.666 nan 8.270 nan 0.000 0.426 127 M N 0.317 119.858 119.600 -0.099 0.000 2.108 127 M HA -0.202 4.279 4.480 0.001 0.000 0.261 127 M C 2.099 178.159 176.300 -0.399 0.000 1.066 127 M CA 1.800 56.796 55.300 -0.507 0.000 1.107 127 M CB -0.158 31.934 32.600 -0.845 0.000 1.356 127 M HN 0.224 nan 8.290 nan 0.000 0.406 128 A N 0.922 123.600 122.820 -0.237 0.000 1.883 128 A HA -0.173 4.148 4.320 0.001 0.000 0.217 128 A C 1.975 179.498 177.584 -0.102 0.000 1.186 128 A CA 1.962 53.901 52.037 -0.164 0.000 0.624 128 A CB -1.057 17.871 19.000 -0.119 0.000 0.822 128 A HN 0.646 nan 8.150 nan 0.000 0.444 129 I N -0.418 120.113 120.570 -0.064 0.000 2.226 129 I HA -0.243 3.927 4.170 0.001 0.000 0.245 129 I C 2.278 178.374 176.117 -0.036 0.000 1.100 129 I CA 1.244 62.517 61.300 -0.044 0.000 1.374 129 I CB -0.354 37.629 38.000 -0.028 0.000 1.057 129 I HN 0.307 nan 8.210 nan 0.000 0.413 130 I N 0.761 121.340 120.570 0.016 0.000 2.226 130 I HA -0.278 3.892 4.170 0.001 0.000 0.245 130 I C 2.458 178.600 176.117 0.041 0.000 1.100 130 I CA 1.496 62.840 61.300 0.073 0.000 1.374 130 I CB -0.343 37.843 38.000 0.310 0.000 1.057 130 I HN 0.159 nan 8.210 nan 0.000 0.413 131 K N 0.680 121.104 120.400 0.040 0.000 2.097 131 K HA -0.093 4.228 4.320 0.001 0.000 0.205 131 K C 2.095 178.663 176.600 -0.055 0.000 1.050 131 K CA 1.142 57.436 56.287 0.012 0.000 0.938 131 K CB -0.129 32.358 32.500 -0.022 0.000 0.718 131 K HN 0.284 nan 8.250 nan 0.000 0.442 132 L N 0.119 121.304 121.223 -0.063 0.000 2.083 132 L HA -0.129 4.212 4.340 0.001 0.000 0.209 132 L C 2.490 179.307 176.870 -0.087 0.000 1.083 132 L CA 1.318 56.117 54.840 -0.068 0.000 0.752 132 L CB -0.794 41.229 42.059 -0.061 0.000 0.899 132 L HN 0.375 nan 8.230 nan 0.000 0.433 133 G N -0.452 108.285 108.800 -0.105 0.000 2.408 133 G HA2 -0.222 3.738 3.960 0.001 0.000 0.217 133 G HA3 -0.222 3.738 3.960 0.001 0.000 0.217 133 G C 1.792 176.562 174.900 -0.217 0.000 1.150 133 G CA 0.746 45.763 45.100 -0.138 0.000 0.776 133 G HN 0.458 nan 8.290 nan 0.000 0.542 134 A N 0.754 123.392 122.820 -0.303 0.000 1.908 134 A HA 0.020 4.340 4.320 0.001 0.000 0.218 134 A C 2.424 179.860 177.584 -0.247 0.000 1.181 134 A CA 1.333 53.062 52.037 -0.512 0.000 0.627 134 A CB -0.451 18.297 19.000 -0.419 0.000 0.818 134 A HN 0.360 nan 8.150 nan 0.000 0.445 135 L N -0.128 121.017 121.223 -0.130 0.000 2.079 135 L HA -0.172 4.169 4.340 0.001 0.000 0.210 135 L C 2.864 179.702 176.870 -0.053 0.000 1.081 135 L CA 1.885 56.686 54.840 -0.064 0.000 0.752 135 L CB -0.851 41.179 42.059 -0.048 0.000 0.896 135 L HN 0.684 nan 8.230 nan 0.000 0.433 136 T N -3.078 111.436 114.554 -0.068 0.000 3.160 136 T HA 0.114 4.464 4.350 0.001 0.000 0.257 136 T C 1.255 175.940 174.700 -0.025 0.000 1.147 136 T CA 0.478 62.553 62.100 -0.041 0.000 1.064 136 T CB -0.002 68.840 68.868 -0.042 0.000 0.949 136 T HN 0.520 nan 8.240 nan 0.000 0.526 137 G N 0.502 109.276 108.800 -0.043 0.000 2.248 137 G HA2 -0.152 3.809 3.960 0.001 0.000 0.252 137 G HA3 -0.152 3.809 3.960 0.001 0.000 0.252 137 G C -0.073 174.863 174.900 0.061 0.000 1.085 137 G CA -0.080 45.035 45.100 0.026 0.000 0.845 137 G HN 0.747 nan 8.290 nan 0.000 0.494 138 T N 0.177 114.698 114.554 -0.056 0.000 2.965 138 T HA 0.560 4.910 4.350 0.001 0.000 0.306 138 T C -0.819 173.819 174.700 -0.104 0.000 0.991 138 T CA -0.373 61.762 62.100 0.058 0.000 1.001 138 T CB 1.105 69.982 68.868 0.014 0.000 0.984 138 T HN 0.278 nan 8.240 nan 0.000 0.446 139 Y N 1.182 121.574 120.300 0.154 0.000 2.457 139 Y HA 0.691 5.241 4.550 0.000 0.000 0.333 139 Y C 0.143 176.065 175.900 0.037 0.000 1.119 139 Y CA -0.946 57.153 58.100 -0.002 0.000 1.143 139 Y CB 1.621 39.977 38.460 -0.173 0.000 1.230 139 Y HN 0.397 nan 8.280 nan 0.000 0.469 140 V N 3.744 123.668 119.914 0.017 0.000 2.555 140 V HA 0.542 4.663 4.120 0.001 0.000 0.302 140 V C -1.795 174.277 176.094 -0.038 0.000 1.038 140 V CA -0.752 61.573 62.300 0.041 0.000 0.887 140 V CB 0.890 32.692 31.823 -0.035 0.000 0.991 140 V HN 0.638 nan 8.190 nan 0.000 0.434 141 Y N 4.606 125.000 120.300 0.156 0.000 2.429 141 Y HA 0.408 4.959 4.550 0.001 0.000 0.342 141 Y C 1.304 177.293 175.900 0.149 0.000 1.004 141 Y CA -0.601 57.601 58.100 0.170 0.000 1.075 141 Y CB 1.575 40.142 38.460 0.178 0.000 1.214 141 Y HN 0.675 nan 8.280 nan 0.000 0.455 142 N N 1.283 120.189 118.700 0.342 0.000 2.223 142 N HA -0.216 4.524 4.740 0.001 0.000 0.185 142 N C 1.567 177.220 175.510 0.239 0.000 1.016 142 N CA 1.350 54.559 53.050 0.264 0.000 0.863 142 N CB 0.018 38.620 38.487 0.192 0.000 0.983 142 N HN 0.912 nan 8.380 nan 0.000 0.429 143 H N -0.219 118.959 119.070 0.179 0.000 2.555 143 H HA 0.055 4.612 4.556 0.001 0.000 0.269 143 H C 1.651 177.055 175.328 0.127 0.000 0.988 143 H CA 0.279 56.402 56.048 0.126 0.000 1.178 143 H CB -0.068 29.749 29.762 0.093 0.000 1.373 143 H HN 0.296 nan 8.280 nan 0.000 0.588 144 L N 0.752 121.802 121.223 -0.289 0.000 2.445 144 L HA 0.107 4.447 4.340 0.001 0.000 0.207 144 L C 0.555 177.416 176.870 -0.015 0.000 1.053 144 L CA 1.064 55.783 54.840 -0.201 0.000 0.841 144 L CB 0.407 42.320 42.059 -0.244 0.000 1.074 144 L HN 0.248 nan 8.230 nan 0.000 0.479 145 T N -2.049 112.544 114.554 0.066 0.000 3.410 145 T HA 0.392 4.743 4.350 0.001 0.000 0.328 145 T C -2.689 172.239 174.700 0.381 0.000 1.567 145 T CA -1.804 60.382 62.100 0.144 0.000 1.626 145 T CB 0.530 69.395 68.868 -0.005 0.000 0.939 145 T HN -0.237 nan 8.240 nan 0.000 0.656 146 P HA -0.018 nan 4.420 nan 0.000 0.259 146 P C 1.291 178.658 177.300 0.112 0.000 1.155 146 P CA 0.083 63.293 63.100 0.182 0.000 0.759 146 P CB 0.458 32.221 31.700 0.106 0.000 0.753 147 L N 2.532 123.684 121.223 -0.118 0.000 2.187 147 L HA -0.264 4.077 4.340 0.001 0.000 0.213 147 L C 2.812 179.298 176.870 -0.641 0.000 1.100 147 L CA 1.923 56.319 54.840 -0.739 0.000 0.765 147 L CB -1.046 40.703 42.059 -0.518 0.000 0.904 147 L HN 0.376 nan 8.230 nan 0.000 0.437 148 R N 0.196 120.533 120.500 -0.273 0.000 2.200 148 R HA -0.171 4.170 4.340 0.001 0.000 0.234 148 R C 1.448 177.672 176.300 -0.127 0.000 1.127 148 R CA 1.905 57.901 56.100 -0.173 0.000 0.989 148 R CB -1.143 29.109 30.300 -0.079 0.000 0.869 148 R HN 0.449 nan 8.270 nan 0.000 0.459 149 D N -1.776 118.577 120.400 -0.078 0.000 2.349 149 D HA 0.011 4.651 4.640 0.001 0.000 0.214 149 D C 1.200 177.612 176.300 0.187 0.000 1.063 149 D CA 0.602 54.648 54.000 0.077 0.000 0.847 149 D CB 0.148 41.057 40.800 0.182 0.000 0.933 149 D HN 0.912 nan 8.370 nan 0.000 0.513 150 W N -0.769 120.536 121.300 0.009 0.000 1.359 150 W HA 0.433 5.093 4.660 0.000 0.000 0.166 150 W C -0.312 176.227 176.519 0.033 0.000 0.740 150 W CA -0.484 56.869 57.345 0.014 0.000 0.749 150 W CB -0.310 29.154 29.460 0.006 0.000 0.762 150 W HN -0.159 nan 8.180 nan 0.000 0.511 151 A N 2.665 125.096 122.820 -0.648 0.000 2.388 151 A HA 0.348 4.668 4.320 0.001 0.000 0.257 151 A C -0.371 177.123 177.584 -0.149 0.000 1.095 151 A CA -0.038 51.681 52.037 -0.531 0.000 0.791 151 A CB -0.029 18.462 19.000 -0.850 0.000 1.029 151 A HN 0.391 nan 8.150 nan 0.000 0.489 152 H N 1.294 120.306 119.070 -0.097 0.000 2.679 152 H HA 0.098 4.654 4.556 0.001 0.000 0.369 152 H C 1.406 176.667 175.328 -0.113 0.000 1.178 152 H CA 0.229 56.242 56.048 -0.057 0.000 1.419 152 H CB 0.660 30.431 29.762 0.015 0.000 1.458 152 H HN 0.747 nan 8.280 nan 0.000 0.605 153 N N 2.246 120.759 118.700 -0.312 0.000 2.289 153 N HA -0.106 4.634 4.740 0.001 0.000 0.184 153 N C 1.596 177.077 175.510 -0.049 0.000 1.016 153 N CA 1.314 54.257 53.050 -0.179 0.000 0.872 153 N CB -0.278 38.057 38.487 -0.253 0.000 0.973 153 N HN 0.831 nan 8.380 nan 0.000 0.433 154 G N 0.244 109.109 108.800 0.109 0.000 2.777 154 G HA2 -0.048 3.913 3.960 0.001 0.000 0.211 154 G HA3 -0.048 3.913 3.960 0.001 0.000 0.211 154 G C 1.504 176.439 174.900 0.059 0.000 1.149 154 G CA -0.087 44.959 45.100 -0.091 0.000 0.785 154 G HN 0.259 nan 8.290 nan 0.000 0.536 155 L N 0.729 122.034 121.223 0.137 0.000 2.012 155 L HA 0.045 4.385 4.340 0.001 0.000 0.210 155 L C 2.584 179.537 176.870 0.138 0.000 1.073 155 L CA 1.613 56.553 54.840 0.167 0.000 0.748 155 L CB -0.304 41.836 42.059 0.134 0.000 0.891 155 L HN 0.048 nan 8.230 nan 0.000 0.431 156 R N -0.170 120.352 120.500 0.037 0.000 2.159 156 R HA -0.152 4.189 4.340 0.001 0.000 0.237 156 R C 1.612 177.934 176.300 0.036 0.000 1.131 156 R CA 1.476 57.581 56.100 0.008 0.000 0.982 156 R CB -0.592 29.684 30.300 -0.040 0.000 0.868 156 R HN 0.552 nan 8.270 nan 0.000 0.453 157 D N -0.013 120.419 120.400 0.055 0.000 2.277 157 D HA -0.050 4.590 4.640 0.001 0.000 0.208 157 D C 1.883 178.251 176.300 0.113 0.000 0.962 157 D CA 0.537 54.574 54.000 0.061 0.000 0.865 157 D CB 0.139 40.964 40.800 0.042 0.000 0.939 157 D HN 0.244 nan 8.370 nan 0.000 0.510 158 L N 0.560 121.892 121.223 0.182 0.000 2.209 158 L HA 0.104 4.444 4.340 0.001 0.000 0.207 158 L C 1.298 178.366 176.870 0.330 0.000 1.094 158 L CA 0.055 55.063 54.840 0.281 0.000 0.790 158 L CB -0.251 42.018 42.059 0.350 0.000 0.932 158 L HN -0.139 nan 8.230 nan 0.000 0.447 159 A N 0.285 123.218 122.820 0.188 0.000 2.425 159 A HA 0.317 4.637 4.320 0.001 0.000 0.249 159 A C 0.893 178.447 177.584 -0.049 0.000 1.084 159 A CA -0.006 51.972 52.037 -0.097 0.000 0.781 159 A CB 0.684 19.550 19.000 -0.223 0.000 1.019 159 A HN 0.146 nan 8.150 nan 0.000 0.490 160 V N -1.235 118.625 119.914 -0.090 0.000 3.578 160 V HA 0.640 4.760 4.120 0.001 0.000 0.290 160 V C 0.459 176.521 176.094 -0.055 0.000 1.376 160 V CA 0.619 62.898 62.300 -0.036 0.000 1.083 160 V CB -1.165 30.655 31.823 -0.006 0.000 0.911 160 V HN 1.840 nan 8.190 nan 0.000 0.433 161 A N 0.015 122.775 122.820 -0.100 0.000 2.590 161 A HA 0.668 4.988 4.320 0.001 0.000 0.296 161 A C -0.392 177.134 177.584 -0.096 0.000 1.050 161 A CA 0.232 52.224 52.037 -0.075 0.000 0.697 161 A CB 1.490 20.453 19.000 -0.062 0.000 1.277 161 A HN 1.161 nan 8.150 nan 0.000 0.411 162 V N -2.136 117.758 119.914 -0.034 0.000 3.252 162 V HA 0.515 4.636 4.120 0.001 0.000 0.320 162 V C -0.177 175.960 176.094 0.073 0.000 1.459 162 V CA 0.098 62.398 62.300 0.001 0.000 1.095 162 V CB 0.477 32.317 31.823 0.028 0.000 0.997 162 V HN 0.590 nan 8.190 nan 0.000 0.469 163 E N 3.098 123.341 120.200 0.071 0.000 3.651 163 E HA 0.411 4.761 4.350 0.001 0.000 0.220 163 E C -2.585 174.088 176.600 0.122 0.000 1.222 163 E CA -0.840 55.681 56.400 0.202 0.000 1.114 163 E CB 1.775 31.590 29.700 0.192 0.000 1.278 163 E HN 0.572 nan 8.360 nan 0.000 0.412 164 P HA 0.298 nan 4.420 nan 0.000 0.301 164 P C 0.142 177.354 177.300 -0.146 0.000 1.309 164 P CA -0.653 62.243 63.100 -0.340 0.000 0.782 164 P CB 1.202 32.390 31.700 -0.854 0.000 1.282 165 V N 0.984 120.827 119.914 -0.117 0.000 2.446 165 V HA 0.210 4.330 4.120 0.001 0.000 0.276 165 V C 0.666 176.607 176.094 -0.255 0.000 1.030 165 V CA 0.167 62.369 62.300 -0.163 0.000 1.033 165 V CB 0.057 31.850 31.823 -0.051 0.000 0.993 165 V HN 0.420 nan 8.190 nan 0.000 0.477 166 V N 2.395 122.066 119.914 -0.405 0.000 2.925 166 V HA 0.616 4.736 4.120 0.001 0.000 0.311 166 V C -0.423 175.348 176.094 -0.540 0.000 1.104 166 V CA -0.688 61.417 62.300 -0.326 0.000 0.954 166 V CB 2.032 33.817 31.823 -0.063 0.000 1.022 166 V HN 0.467 nan 8.190 nan 0.000 0.427 167 F N 0.854 120.838 119.950 0.056 0.000 2.653 167 F HA 0.578 5.105 4.527 0.000 0.000 0.304 167 F C 1.022 176.846 175.800 0.039 0.000 1.092 167 F CA -0.050 57.978 58.000 0.048 0.000 1.279 167 F CB 0.699 39.726 39.000 0.046 0.000 1.044 167 F HN 0.579 nan 8.300 nan 0.000 0.564 168 S N -0.438 115.348 115.700 0.143 0.000 2.579 168 S HA 0.431 4.902 4.470 0.001 0.000 0.272 168 S C -0.650 173.983 174.600 0.055 0.000 1.141 168 S CA -1.166 57.093 58.200 0.098 0.000 0.843 168 S CB 1.709 64.969 63.200 0.100 0.000 1.122 168 S HN 0.290 nan 8.310 nan 0.000 0.468 169 R N 1.279 121.803 120.500 0.041 0.000 2.583 169 R HA 0.303 4.643 4.340 0.001 0.000 0.274 169 R C -0.375 175.938 176.300 0.022 0.000 0.998 169 R CA 0.365 56.480 56.100 0.024 0.000 1.081 169 R CB 0.121 30.433 30.300 0.020 0.000 0.940 169 R HN 0.643 nan 8.270 nan 0.000 0.413 170 M N 3.086 122.692 119.600 0.009 0.000 2.267 170 M HA 0.199 4.680 4.480 0.001 0.000 0.289 170 M C -0.761 175.535 176.300 -0.007 0.000 1.043 170 M CA -0.669 54.633 55.300 0.003 0.000 0.928 170 M CB 2.108 34.706 32.600 -0.004 0.000 1.613 170 M HN 0.917 nan 8.290 nan 0.000 0.450 171 E N 2.670 122.866 120.200 -0.007 0.000 2.408 171 E HA 0.255 4.606 4.350 0.001 0.000 0.259 171 E C -1.256 175.333 176.600 -0.017 0.000 1.110 171 E CA -0.297 56.098 56.400 -0.009 0.000 0.929 171 E CB 0.733 30.430 29.700 -0.007 0.000 0.971 171 E HN 0.554 nan 8.360 nan 0.000 0.438 172 T N 2.618 117.164 114.554 -0.013 0.000 2.786 172 T HA 0.339 4.690 4.350 0.001 0.000 0.283 172 T C -0.579 174.115 174.700 -0.010 0.000 0.992 172 T CA -0.803 61.289 62.100 -0.015 0.000 0.954 172 T CB 0.991 69.852 68.868 -0.011 0.000 0.934 172 T HN 0.349 nan 8.240 nan 0.000 0.440 173 K N 2.115 122.507 120.400 -0.012 0.000 2.350 173 K HA 0.724 5.045 4.320 0.001 0.000 0.241 173 K C -1.345 175.254 176.600 -0.001 0.000 0.994 173 K CA -1.053 55.230 56.287 -0.006 0.000 0.839 173 K CB 1.740 34.235 32.500 -0.009 0.000 1.244 173 K HN 0.183 nan 8.250 nan 0.000 0.443 174 L N 2.555 123.782 121.223 0.007 0.000 2.341 174 L HA 0.592 4.932 4.340 0.001 0.000 0.278 174 L C -0.407 176.479 176.870 0.027 0.000 1.005 174 L CA -0.435 54.413 54.840 0.014 0.000 0.818 174 L CB 1.424 43.492 42.059 0.014 0.000 1.259 174 L HN 0.594 nan 8.230 nan 0.000 0.418 175 I N -1.305 119.289 120.570 0.040 0.000 2.969 175 I HA 0.731 4.902 4.170 0.001 0.000 0.307 175 I C 0.166 176.336 176.117 0.089 0.000 1.149 175 I CA -0.492 60.850 61.300 0.071 0.000 1.008 175 I CB 2.636 40.684 38.000 0.080 0.000 1.232 175 I HN 0.561 nan 8.210 nan 0.000 0.435 176 T N -1.825 112.799 114.554 0.117 0.000 3.111 176 T HA 0.152 4.502 4.350 0.001 0.000 0.284 176 T C 0.033 174.810 174.700 0.129 0.000 0.983 176 T CA -0.194 61.963 62.100 0.095 0.000 0.900 176 T CB -0.427 68.471 68.868 0.050 0.000 1.132 176 T HN 0.648 nan 8.240 nan 0.000 0.531 177 W N 2.165 123.469 121.300 0.006 0.000 2.477 177 W HA 0.384 5.044 4.660 0.001 0.000 0.339 177 W C 0.603 177.130 176.519 0.013 0.000 1.195 177 W CA 2.039 59.391 57.345 0.011 0.000 1.324 177 W CB 0.043 29.511 29.460 0.014 0.000 1.170 177 W HN 0.561 nan 8.180 nan 0.000 0.570 178 G N 1.903 110.297 108.800 -0.677 0.000 2.550 178 G HA2 0.457 4.417 3.960 0.001 0.000 0.293 178 G HA3 0.457 4.417 3.960 0.001 0.000 0.293 178 G C -0.045 174.356 174.900 -0.833 0.000 1.402 178 G CA -0.230 44.540 45.100 -0.550 0.000 0.784 178 G HN 0.934 nan 8.290 nan 0.000 0.482 179 A N -0.624 121.912 122.820 -0.473 0.000 2.076 179 A HA 0.019 4.339 4.320 0.001 0.000 0.220 179 A C 1.688 179.094 177.584 -0.298 0.000 1.160 179 A CA 2.331 54.156 52.037 -0.355 0.000 0.653 179 A CB -0.299 18.602 19.000 -0.165 0.000 0.801 179 A HN 0.534 nan 8.150 nan 0.000 0.455 180 D N -0.933 119.304 120.400 -0.272 0.000 2.234 180 D HA -0.064 4.577 4.640 0.001 0.000 0.205 180 D C 1.854 178.033 176.300 -0.201 0.000 0.962 180 D CA 1.826 55.712 54.000 -0.191 0.000 0.855 180 D CB 0.007 40.725 40.800 -0.137 0.000 0.951 180 D HN 0.649 nan 8.370 nan 0.000 0.500 181 T N -2.194 112.175 114.554 -0.309 0.000 3.001 181 T HA 0.415 4.766 4.350 0.001 0.000 0.251 181 T C 0.964 175.513 174.700 -0.251 0.000 1.040 181 T CA -0.201 61.756 62.100 -0.239 0.000 0.985 181 T CB 0.418 69.174 68.868 -0.186 0.000 1.011 181 T HN 0.046 nan 8.240 nan 0.000 0.509 182 A N 1.360 123.903 122.820 -0.461 0.000 2.565 182 A HA 0.614 4.935 4.320 0.001 0.000 0.237 182 A C 0.571 178.182 177.584 0.046 0.000 1.053 182 A CA 0.185 52.122 52.037 -0.167 0.000 0.755 182 A CB -0.530 18.349 19.000 -0.202 0.000 0.980 182 A HN 1.167 nan 8.150 nan 0.000 0.506 183 A N 1.338 124.263 122.820 0.175 0.000 2.609 183 A HA 0.567 4.887 4.320 0.001 0.000 0.291 183 A C -0.255 177.405 177.584 0.127 0.000 1.096 183 A CA -0.437 51.669 52.037 0.116 0.000 0.684 183 A CB 0.390 19.441 19.000 0.084 0.000 1.282 183 A HN 1.171 nan 8.150 nan 0.000 0.412 184 C N 0.465 119.818 119.300 0.087 0.000 2.634 184 C HA 0.499 4.959 4.460 0.001 0.000 0.417 184 C C 1.797 176.827 174.990 0.068 0.000 1.334 184 C CA 1.868 60.929 59.018 0.071 0.000 1.829 184 C CB -0.268 27.502 27.740 0.050 0.000 2.665 184 C HN 2.206 nan 8.230 nan 0.000 0.614 185 G N 2.693 111.528 108.800 0.058 0.000 2.284 185 G HA2 -0.147 3.813 3.960 0.001 0.000 0.216 185 G HA3 -0.147 3.813 3.960 0.001 0.000 0.216 185 G C -0.312 174.619 174.900 0.052 0.000 1.009 185 G CA 0.010 45.139 45.100 0.048 0.000 0.625 185 G HN 0.657 nan 8.290 nan 0.000 0.501 186 D N 0.920 121.370 120.400 0.083 0.000 2.345 186 D HA 0.605 5.246 4.640 0.001 0.000 0.247 186 D C 0.599 176.911 176.300 0.020 0.000 1.108 186 D CA 0.441 54.483 54.000 0.071 0.000 0.894 186 D CB 1.079 41.994 40.800 0.191 0.000 1.203 186 D HN 0.416 nan 8.370 nan 0.000 0.430 187 I N 2.260 122.806 120.570 -0.039 0.000 2.499 187 I HA 0.353 4.523 4.170 0.001 0.000 0.288 187 I C -0.427 175.630 176.117 -0.100 0.000 1.048 187 I CA -0.676 60.598 61.300 -0.043 0.000 1.062 187 I CB 1.792 39.778 38.000 -0.024 0.000 1.238 187 I HN 0.063 nan 8.210 nan 0.000 0.426 188 I N 5.998 126.523 120.570 -0.075 0.000 2.382 188 I HA 0.302 4.473 4.170 0.001 0.000 0.285 188 I C -0.299 175.846 176.117 0.046 0.000 1.007 188 I CA -0.608 60.630 61.300 -0.102 0.000 1.142 188 I CB 1.249 39.145 38.000 -0.174 0.000 1.289 188 I HN 0.601 nan 8.210 nan 0.000 0.453 189 N N 5.407 124.069 118.700 -0.064 0.000 2.705 189 N HA -0.212 4.529 4.740 0.001 0.000 0.255 189 N C 0.916 176.440 175.510 0.023 0.000 1.008 189 N CA 1.405 54.392 53.050 -0.104 0.000 0.742 189 N CB -0.852 37.401 38.487 -0.391 0.000 0.906 189 N HN 1.166 nan 8.380 nan 0.000 0.541 190 G N -2.213 106.606 108.800 0.033 0.000 2.217 190 G HA2 -0.297 3.664 3.960 0.001 0.000 0.246 190 G HA3 -0.297 3.664 3.960 0.001 0.000 0.246 190 G C -0.073 174.860 174.900 0.056 0.000 0.990 190 G CA 0.412 45.541 45.100 0.048 0.000 0.627 190 G HN 0.423 nan 8.290 nan 0.000 0.522 191 L N 2.153 123.422 121.223 0.076 0.000 2.346 191 L HA 0.535 4.875 4.340 0.001 0.000 0.276 191 L C -2.084 174.784 176.870 -0.003 0.000 1.006 191 L CA -2.408 52.438 54.840 0.009 0.000 0.817 191 L CB 2.461 44.477 42.059 -0.071 0.000 1.272 191 L HN -0.068 nan 8.230 nan 0.000 0.421 192 P HA 0.117 nan 4.420 nan 0.000 0.280 192 P C -0.508 176.799 177.300 0.012 0.000 1.244 192 P CA -0.306 62.795 63.100 0.002 0.000 0.784 192 P CB 1.654 33.354 31.700 -0.000 0.000 0.913 193 V N 3.329 123.274 119.914 0.051 0.000 2.572 193 V HA 0.037 4.158 4.120 0.001 0.000 0.291 193 V C 1.729 177.861 176.094 0.063 0.000 1.039 193 V CA 1.132 63.489 62.300 0.095 0.000 1.055 193 V CB 0.452 32.390 31.823 0.191 0.000 0.969 193 V HN 0.838 nan 8.190 nan 0.000 0.482 194 S N 2.935 118.660 115.700 0.042 0.000 2.670 194 S HA 0.657 5.127 4.470 0.001 0.000 0.241 194 S C 0.370 174.999 174.600 0.047 0.000 1.077 194 S CA 0.392 58.605 58.200 0.021 0.000 0.899 194 S CB 0.710 63.892 63.200 -0.031 0.000 0.835 194 S HN 1.247 nan 8.310 nan 0.000 0.481 195 A N 0.814 123.681 122.820 0.079 0.000 2.564 195 A HA 0.836 5.156 4.320 0.001 0.000 0.291 195 A C -1.351 176.419 177.584 0.309 0.000 1.102 195 A CA -0.922 51.220 52.037 0.175 0.000 0.660 195 A CB 1.171 20.289 19.000 0.197 0.000 1.283 195 A HN 0.407 nan 8.150 nan 0.000 0.430 196 R N -0.097 120.628 120.500 0.375 0.000 2.771 196 R HA 0.802 5.143 4.340 0.001 0.000 0.274 196 R C -1.257 175.111 176.300 0.113 0.000 0.987 196 R CA -0.627 55.654 56.100 0.303 0.000 0.908 196 R CB 1.807 32.170 30.300 0.105 0.000 1.213 196 R HN 0.830 nan 8.270 nan 0.000 0.468 197 R N 2.617 122.978 120.500 -0.231 0.000 3.039 197 R HA 0.276 4.617 4.340 0.001 0.000 0.264 197 R C -0.355 175.699 176.300 -0.409 0.000 1.708 197 R CA 0.614 56.341 56.100 -0.621 0.000 1.134 197 R CB 0.848 30.107 30.300 -1.735 0.000 1.386 197 R HN 0.997 nan 8.270 nan 0.000 0.477 198 G N 2.420 111.079 108.800 -0.236 0.000 2.523 198 G HA2 -0.311 3.649 3.960 0.001 0.000 0.271 198 G HA3 -0.311 3.649 3.960 0.001 0.000 0.271 198 G C 0.034 174.868 174.900 -0.109 0.000 1.146 198 G CA 0.008 45.012 45.100 -0.160 0.000 0.961 198 G HN 0.490 nan 8.290 nan 0.000 0.549 199 Q N 1.959 121.710 119.800 -0.082 0.000 2.204 199 Q HA 0.297 4.637 4.340 0.001 0.000 0.209 199 Q C 0.600 176.596 176.000 -0.007 0.000 0.861 199 Q CA 0.493 56.266 55.803 -0.050 0.000 0.971 199 Q CB 0.502 29.217 28.738 -0.038 0.000 1.095 199 Q HN 0.733 nan 8.270 nan 0.000 0.486 200 E N 0.306 120.510 120.200 0.006 0.000 2.214 200 E HA 0.437 4.788 4.350 0.001 0.000 0.274 200 E C -0.440 176.310 176.600 0.250 0.000 0.977 200 E CA -0.623 55.856 56.400 0.132 0.000 0.827 200 E CB 1.684 31.487 29.700 0.173 0.000 1.130 200 E HN -0.048 nan 8.360 nan 0.000 0.394 201 I N 2.452 123.209 120.570 0.311 0.000 2.545 201 I HA 0.275 4.445 4.170 0.001 0.000 0.292 201 I C -0.420 175.849 176.117 0.253 0.000 1.040 201 I CA -0.678 60.813 61.300 0.318 0.000 1.068 201 I CB 1.459 39.628 38.000 0.281 0.000 1.251 201 I HN 0.460 nan 8.210 nan 0.000 0.424 202 L N 6.279 127.579 121.223 0.128 0.000 2.292 202 L HA 0.494 4.834 4.340 0.001 0.000 0.284 202 L C -0.789 176.035 176.870 -0.077 0.000 1.065 202 L CA -0.589 54.147 54.840 -0.174 0.000 0.806 202 L CB 1.255 43.009 42.059 -0.509 0.000 1.175 202 L HN 0.403 nan 8.230 nan 0.000 0.431 203 L N 3.876 125.030 121.223 -0.115 0.000 2.334 203 L HA 0.737 5.077 4.340 0.001 0.000 0.276 203 L C 0.537 177.325 176.870 -0.137 0.000 1.014 203 L CA -0.346 54.433 54.840 -0.102 0.000 0.815 203 L CB 1.679 43.642 42.059 -0.160 0.000 1.268 203 L HN 0.851 nan 8.230 nan 0.000 0.428 204 G N 3.267 112.008 108.800 -0.099 0.000 2.698 204 G HA2 -0.146 3.814 3.960 0.001 0.000 0.225 204 G HA3 -0.146 3.814 3.960 0.001 0.000 0.225 204 G C -2.993 171.850 174.900 -0.095 0.000 1.345 204 G CA -1.221 43.823 45.100 -0.094 0.000 0.871 204 G HN 0.421 nan 8.290 nan 0.000 0.540 205 P HA 0.425 nan 4.420 nan 0.000 0.265 205 P C 0.505 177.732 177.300 -0.121 0.000 1.193 205 P CA 1.046 64.097 63.100 -0.083 0.000 0.765 205 P CB 0.995 32.654 31.700 -0.068 0.000 0.823 206 A N 2.326 125.084 122.820 -0.103 0.000 2.343 206 A HA 0.122 4.442 4.320 0.001 0.000 0.223 206 A C 0.086 177.617 177.584 -0.087 0.000 1.214 206 A CA -0.015 51.942 52.037 -0.132 0.000 0.900 206 A CB -0.566 18.382 19.000 -0.087 0.000 0.942 206 A HN 0.446 nan 8.150 nan 0.000 0.507 207 D N 0.648 121.012 120.400 -0.060 0.000 2.581 207 D HA 0.347 4.988 4.640 0.001 0.000 0.238 207 D C 1.301 177.581 176.300 -0.034 0.000 1.145 207 D CA 1.975 55.954 54.000 -0.035 0.000 0.866 207 D CB 0.064 40.846 40.800 -0.029 0.000 1.151 207 D HN 0.535 nan 8.370 nan 0.000 0.500 208 G N 2.540 111.333 108.800 -0.012 0.000 2.143 208 G HA2 -0.298 3.663 3.960 0.001 0.000 0.249 208 G HA3 -0.298 3.663 3.960 0.001 0.000 0.249 208 G C 0.910 175.818 174.900 0.013 0.000 0.981 208 G CA 0.159 45.260 45.100 0.001 0.000 0.665 208 G HN 0.428 nan 8.290 nan 0.000 0.528 209 M N -0.164 119.441 119.600 0.008 0.000 2.414 209 M HA 0.240 4.721 4.480 0.001 0.000 0.251 209 M C 2.453 178.873 176.300 0.200 0.000 1.116 209 M CA 0.565 55.896 55.300 0.052 0.000 1.056 209 M CB -0.171 32.328 32.600 -0.167 0.000 1.388 209 M HN 0.132 nan 8.290 nan 0.000 0.487 210 V N 1.117 121.111 119.914 0.133 0.000 2.343 210 V HA -0.231 3.890 4.120 0.001 0.000 0.247 210 V C 2.479 178.642 176.094 0.115 0.000 1.051 210 V CA 2.244 64.626 62.300 0.137 0.000 1.036 210 V CB -0.983 30.890 31.823 0.083 0.000 0.654 210 V HN 0.585 nan 8.190 nan 0.000 0.451 211 S N -0.082 115.672 115.700 0.088 0.000 2.493 211 S HA -0.203 4.268 4.470 0.001 0.000 0.243 211 S C 1.491 176.139 174.600 0.080 0.000 0.991 211 S CA 1.302 59.542 58.200 0.067 0.000 0.957 211 S CB -0.434 62.798 63.200 0.052 0.000 0.756 211 S HN 0.691 nan 8.310 nan 0.000 0.521 212 K N 0.373 120.854 120.400 0.136 0.000 2.440 212 K HA 0.380 4.700 4.320 0.001 0.000 0.206 212 K C 1.099 177.743 176.600 0.073 0.000 1.025 212 K CA 0.278 56.650 56.287 0.142 0.000 1.135 212 K CB 0.431 33.075 32.500 0.239 0.000 0.856 212 K HN 0.465 nan 8.250 nan 0.000 0.502 213 G N 0.780 109.603 108.800 0.037 0.000 2.194 213 G HA2 -0.218 3.743 3.960 0.001 0.000 0.236 213 G HA3 -0.218 3.743 3.960 0.001 0.000 0.236 213 G C -0.439 174.376 174.900 -0.141 0.000 0.987 213 G CA -0.557 44.490 45.100 -0.088 0.000 0.635 213 G HN 0.234 nan 8.290 nan 0.000 0.520 214 W N 2.178 123.477 121.300 -0.001 0.000 2.238 214 W HA 0.649 5.310 4.660 0.001 0.000 0.321 214 W C 1.130 177.649 176.519 -0.000 0.000 1.293 214 W CA -0.195 57.150 57.345 -0.000 0.000 1.204 214 W CB 0.543 30.004 29.460 0.002 0.000 1.167 214 W HN 0.428 nan 8.180 nan 0.000 0.553 215 R N 3.186 123.814 120.500 0.214 0.000 2.494 215 R HA 0.661 5.001 4.340 0.001 0.000 0.305 215 R C -1.015 175.367 176.300 0.137 0.000 0.959 215 R CA -0.943 55.236 56.100 0.131 0.000 0.864 215 R CB 0.898 31.234 30.300 0.059 0.000 1.159 215 R HN 0.492 nan 8.270 nan 0.000 0.446 216 L N 4.205 125.488 121.223 0.100 0.000 2.453 216 L HA 0.155 4.496 4.340 0.001 0.000 0.272 216 L C 0.266 177.175 176.870 0.064 0.000 1.182 216 L CA -0.107 54.780 54.840 0.078 0.000 0.858 216 L CB 0.150 42.242 42.059 0.054 0.000 1.120 216 L HN 0.501 nan 8.230 nan 0.000 0.474 217 L N 0.000 121.262 121.223 0.065 0.000 2.949 217 L HA 0.000 4.340 4.340 0.001 0.000 0.249 217 L CA 0.000 54.873 54.840 0.056 0.000 0.813 217 L CB 0.000 42.101 42.059 0.070 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502