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_I 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 0.000 174.650 174.600 0.083 0.000 1.055 2 S CA 0.000 58.250 58.200 0.083 0.000 1.107 2 S CB 0.000 63.248 63.200 0.080 0.000 0.593 3 H N 2.324 121.412 119.070 0.031 0.000 2.387 3 H HA 0.259 4.815 4.556 0.000 0.000 0.299 3 H C 1.032 176.369 175.328 0.016 0.000 1.099 3 H CA 2.050 58.111 56.048 0.021 0.000 1.315 3 H CB -0.079 29.695 29.762 0.019 0.000 1.380 3 H HN 0.309 nan 8.280 nan 0.000 0.513 95 A N 0.652 123.424 122.820 -0.079 0.000 2.596 95 A HA -0.184 4.136 4.320 0.000 0.000 0.300 95 A C 0.194 177.773 177.584 -0.008 0.000 1.495 95 A CA 1.240 53.232 52.037 -0.074 0.000 0.769 95 A CB -1.830 17.125 19.000 -0.075 0.000 1.047 95 A HN 0.299 nan 8.150 nan 0.000 0.436 96 S N -1.312 114.394 115.700 0.011 0.000 2.489 96 S HA 0.602 5.072 4.470 0.000 0.000 0.291 96 S C 1.055 175.664 174.600 0.016 0.000 1.151 96 S CA -0.429 57.789 58.200 0.030 0.000 1.082 96 S CB 0.601 63.837 63.200 0.061 0.000 1.019 96 S HN 0.599 nan 8.310 nan 0.000 0.492 97 L N 4.306 125.533 121.223 0.007 0.000 2.291 97 L HA 0.266 4.606 4.340 0.000 0.000 0.214 97 L C 0.209 177.082 176.870 0.005 0.000 1.120 97 L CA 1.143 55.984 54.840 0.002 0.000 0.799 97 L CB -0.429 41.625 42.059 -0.008 0.000 0.925 97 L HN 0.570 nan 8.230 nan 0.000 0.446 98 L N -0.357 120.872 121.223 0.009 0.000 2.341 98 L HA 0.315 4.655 4.340 0.000 0.000 0.278 98 L C 0.202 177.086 176.870 0.023 0.000 1.005 98 L CA -0.617 54.229 54.840 0.010 0.000 0.818 98 L CB 1.402 43.461 42.059 -0.000 0.000 1.259 98 L HN -0.112 nan 8.230 nan 0.000 0.418 99 K N 3.293 123.707 120.400 0.023 0.000 2.121 99 K HA 0.344 4.664 4.320 0.000 0.000 0.235 99 K C -1.023 175.596 176.600 0.033 0.000 1.200 99 K CA -0.068 56.239 56.287 0.033 0.000 1.115 99 K CB 0.108 32.625 32.500 0.029 0.000 1.474 99 K HN 0.259 nan 8.250 nan 0.000 0.295 100 V N 2.818 122.756 119.914 0.041 0.000 2.808 100 V HA 0.232 4.352 4.120 0.000 0.000 0.308 100 V C -2.414 173.721 176.094 0.068 0.000 1.099 100 V CA -2.431 59.892 62.300 0.038 0.000 0.920 100 V CB 2.087 33.917 31.823 0.012 0.000 1.014 100 V HN 0.416 nan 8.190 nan 0.000 0.425 101 P HA 0.002 nan 4.420 nan 0.000 0.264 101 P C 0.257 177.648 177.300 0.152 0.000 1.183 101 P CA 0.221 63.401 63.100 0.135 0.000 0.763 101 P CB 0.326 32.114 31.700 0.146 0.000 0.807 102 Y N 4.930 125.294 120.300 0.107 0.000 2.069 102 Y HA -0.320 4.231 4.550 0.000 0.000 0.278 102 Y C 1.979 177.965 175.900 0.143 0.000 1.175 102 Y CA 1.756 59.924 58.100 0.114 0.000 1.134 102 Y CB -1.139 37.397 38.460 0.127 0.000 0.965 102 Y HN 0.364 nan 8.280 nan 0.000 0.498 103 F N 0.062 119.894 119.950 -0.197 0.000 2.087 103 F HA -0.275 4.252 4.527 0.000 0.000 0.299 103 F C 2.147 177.814 175.800 -0.222 0.000 1.100 103 F CA 2.207 60.065 58.000 -0.237 0.000 1.226 103 F CB -0.944 38.027 39.000 -0.048 0.000 0.983 103 F HN -0.040 nan 8.300 nan 0.000 0.479 104 V N 0.801 120.603 119.914 -0.186 0.000 2.379 104 V HA -0.244 3.876 4.120 0.000 0.000 0.245 104 V C 2.508 178.446 176.094 -0.261 0.000 1.044 104 V CA 2.097 64.234 62.300 -0.272 0.000 1.036 104 V CB -0.692 31.077 31.823 -0.089 0.000 0.664 104 V HN 0.265 nan 8.190 nan 0.000 0.453 105 R N -0.277 120.104 120.500 -0.199 0.000 2.105 105 R HA -0.137 4.203 4.340 0.000 0.000 0.239 105 R C 2.200 178.344 176.300 -0.260 0.000 1.135 105 R CA 1.482 57.474 56.100 -0.181 0.000 0.967 105 R CB -0.524 29.712 30.300 -0.105 0.000 0.861 105 R HN 0.422 nan 8.270 nan 0.000 0.442 106 V N 1.020 120.702 119.914 -0.387 0.000 2.379 106 V HA -0.214 3.907 4.120 0.000 0.000 0.245 106 V C 2.389 178.256 176.094 -0.377 0.000 1.044 106 V CA 1.526 63.589 62.300 -0.394 0.000 1.036 106 V CB -0.430 31.107 31.823 -0.477 0.000 0.664 106 V HN 0.293 nan 8.190 nan 0.000 0.453 107 Q N 0.521 120.065 119.800 -0.426 0.000 2.096 107 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 107 Q C 2.425 178.254 176.000 -0.285 0.000 0.982 107 Q CA 2.024 57.595 55.803 -0.387 0.000 0.850 107 Q CB -0.950 27.507 28.738 -0.468 0.000 0.901 107 Q HN 0.670 nan 8.270 nan 0.000 0.422 108 G N 1.140 109.791 108.800 -0.249 0.000 2.421 108 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 108 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 108 G C 1.512 176.302 174.900 -0.183 0.000 1.171 108 G CA 0.747 45.737 45.100 -0.184 0.000 0.775 108 G HN 0.285 nan 8.290 nan 0.000 0.543 109 L N 0.408 121.504 121.223 -0.211 0.000 2.046 109 L HA 0.078 4.418 4.340 0.000 0.000 0.208 109 L C 2.696 179.405 176.870 -0.269 0.000 1.077 109 L CA 1.390 56.102 54.840 -0.213 0.000 0.747 109 L CB -0.309 41.616 42.059 -0.223 0.000 0.896 109 L HN 0.205 nan 8.230 nan 0.000 0.432 110 L N -1.174 119.829 121.223 -0.367 0.000 2.313 110 L HA -0.119 4.221 4.340 0.000 0.000 0.214 110 L C 3.005 179.720 176.870 -0.259 0.000 1.119 110 L CA 0.870 55.420 54.840 -0.483 0.000 0.809 110 L CB -0.807 40.820 42.059 -0.720 0.000 0.933 110 L HN 0.278 nan 8.230 nan 0.000 0.449 111 R N 0.804 121.189 120.500 -0.192 0.000 2.092 111 R HA -0.087 4.253 4.340 0.000 0.000 0.231 111 R C 1.822 178.077 176.300 -0.075 0.000 1.119 111 R CA 1.630 57.663 56.100 -0.111 0.000 0.970 111 R CB -1.337 28.899 30.300 -0.107 0.000 0.864 111 R HN 0.338 nan 8.270 nan 0.000 0.440 112 I N -0.190 120.324 120.570 -0.093 0.000 2.233 112 I HA -0.277 3.893 4.170 0.000 0.000 0.243 112 I C 2.553 178.654 176.117 -0.027 0.000 1.093 112 I CA 1.192 62.457 61.300 -0.059 0.000 1.380 112 I CB -0.431 37.527 38.000 -0.071 0.000 1.067 112 I HN 0.348 nan 8.210 nan 0.000 0.413 113 C N 1.052 120.326 119.300 -0.044 0.000 2.403 113 C HA -0.189 4.271 4.460 0.000 0.000 0.277 113 C C 3.181 178.253 174.990 0.137 0.000 1.248 113 C CA 0.954 60.002 59.018 0.051 0.000 1.762 113 C CB -1.278 26.480 27.740 0.030 0.000 2.014 113 C HN 0.610 nan 8.230 nan 0.000 0.486 114 A N 0.285 123.171 122.820 0.110 0.000 2.032 114 A HA -0.148 4.172 4.320 0.000 0.000 0.221 114 A C 2.015 179.660 177.584 0.103 0.000 1.165 114 A CA 1.479 53.602 52.037 0.144 0.000 0.645 114 A CB -0.594 18.465 19.000 0.098 0.000 0.807 114 A HN 0.685 nan 8.150 nan 0.000 0.453 115 L N -1.595 119.667 121.223 0.066 0.000 2.275 115 L HA -0.112 4.228 4.340 0.000 0.000 0.215 115 L C 2.418 179.328 176.870 0.067 0.000 1.119 115 L CA 0.943 55.814 54.840 0.052 0.000 0.790 115 L CB -0.273 41.802 42.059 0.027 0.000 0.919 115 L HN 0.430 nan 8.230 nan 0.000 0.443 116 A N -0.950 121.925 122.820 0.090 0.000 2.465 116 A HA 0.078 4.398 4.320 0.000 0.000 0.255 116 A C 2.118 179.803 177.584 0.169 0.000 1.274 116 A CA -0.287 51.811 52.037 0.101 0.000 0.920 116 A CB -0.243 18.799 19.000 0.071 0.000 1.033 116 A HN 0.205 nan 8.150 nan 0.000 0.516 117 R N 0.173 120.777 120.500 0.174 0.000 2.103 117 R HA -0.174 4.166 4.340 0.000 0.000 0.242 117 R C 1.473 177.881 176.300 0.181 0.000 1.142 117 R CA 1.971 58.185 56.100 0.191 0.000 0.960 117 R CB -0.075 30.304 30.300 0.131 0.000 0.858 117 R HN 0.354 nan 8.270 nan 0.000 0.439 118 K N 0.821 121.299 120.400 0.131 0.000 2.726 118 K HA 0.253 4.573 4.320 0.000 0.000 0.209 118 K C 0.140 176.809 176.600 0.114 0.000 1.082 118 K CA 0.078 56.413 56.287 0.079 0.000 1.081 118 K CB -0.413 32.101 32.500 0.023 0.000 0.830 118 K HN 0.467 nan 8.250 nan 0.000 0.470 119 I N -3.844 116.838 120.570 0.186 0.000 2.797 119 I HA 0.843 5.013 4.170 0.000 0.000 0.307 119 I C 0.290 176.507 176.117 0.168 0.000 1.033 119 I CA -1.566 59.813 61.300 0.132 0.000 1.071 119 I CB 2.205 40.256 38.000 0.084 0.000 1.255 119 I HN 0.021 nan 8.210 nan 0.000 0.445 120 A N 3.225 126.112 122.820 0.111 0.000 2.520 120 A HA 0.467 4.787 4.320 0.000 0.000 0.245 120 A C 1.269 178.885 177.584 0.052 0.000 1.072 120 A CA 0.515 52.613 52.037 0.101 0.000 0.761 120 A CB -0.784 18.261 19.000 0.074 0.000 1.004 120 A HN 1.988 nan 8.150 nan 0.000 0.499 121 G N 1.613 110.421 108.800 0.014 0.000 2.153 121 G HA2 -0.151 3.809 3.960 0.000 0.000 0.252 121 G HA3 -0.151 3.809 3.960 0.000 0.000 0.252 121 G C 1.188 175.963 174.900 -0.208 0.000 0.994 121 G CA 0.883 45.930 45.100 -0.088 0.000 0.698 121 G HN 1.869 nan 8.290 nan 0.000 0.521 122 G N 0.439 109.054 108.800 -0.309 0.000 2.470 122 G HA2 -0.067 3.893 3.960 0.000 0.000 0.220 122 G HA3 -0.067 3.893 3.960 0.000 0.000 0.220 122 G C 1.414 176.126 174.900 -0.313 0.000 1.121 122 G CA 1.769 46.713 45.100 -0.259 0.000 0.766 122 G HN 0.943 nan 8.290 nan 0.000 0.553 123 H N -0.952 117.617 119.070 -0.835 0.000 2.395 123 H HA -0.030 4.526 4.556 0.000 0.000 0.299 123 H C 2.028 177.248 175.328 -0.179 0.000 1.070 123 H CA 1.053 56.858 56.048 -0.405 0.000 1.356 123 H CB -1.023 28.515 29.762 -0.373 0.000 1.401 123 H HN 0.526 nan 8.280 nan 0.000 0.524 124 Y N 1.092 121.001 120.300 -0.652 0.000 2.242 124 Y HA -0.144 4.406 4.550 0.000 0.000 0.291 124 Y C 2.982 178.715 175.900 -0.277 0.000 1.137 124 Y CA 0.713 58.523 58.100 -0.482 0.000 1.181 124 Y CB 0.050 38.226 38.460 -0.473 0.000 0.989 124 Y HN 0.010 nan 8.280 nan 0.000 0.527 125 V N 0.361 120.248 119.914 -0.045 0.000 2.261 125 V HA -0.333 3.787 4.120 0.000 0.000 0.246 125 V C 2.055 178.134 176.094 -0.026 0.000 1.047 125 V CA 2.009 64.289 62.300 -0.033 0.000 1.015 125 V CB -0.765 31.049 31.823 -0.015 0.000 0.642 125 V HN 0.456 nan 8.190 nan 0.000 0.446 126 Q N -0.745 119.065 119.800 0.018 0.000 2.124 126 Q HA -0.245 4.095 4.340 0.000 0.000 0.202 126 Q C 2.237 178.255 176.000 0.029 0.000 0.977 126 Q CA 2.047 57.906 55.803 0.093 0.000 0.850 126 Q CB -0.313 28.575 28.738 0.251 0.000 0.901 126 Q HN 0.678 nan 8.270 nan 0.000 0.429 127 M N 0.501 120.038 119.600 -0.105 0.000 2.086 127 M HA -0.183 4.297 4.480 0.000 0.000 0.261 127 M C 2.117 178.201 176.300 -0.360 0.000 1.067 127 M CA 1.855 56.877 55.300 -0.464 0.000 1.116 127 M CB -0.130 32.057 32.600 -0.689 0.000 1.348 127 M HN 0.213 nan 8.290 nan 0.000 0.407 128 A N 0.573 123.264 122.820 -0.215 0.000 1.933 128 A HA -0.127 4.193 4.320 0.000 0.000 0.218 128 A C 1.997 179.520 177.584 -0.101 0.000 1.175 128 A CA 1.763 53.708 52.037 -0.153 0.000 0.628 128 A CB -1.014 17.917 19.000 -0.115 0.000 0.814 128 A HN 0.649 nan 8.150 nan 0.000 0.444 129 I N -0.472 120.054 120.570 -0.072 0.000 2.202 129 I HA -0.231 3.939 4.170 0.000 0.000 0.242 129 I C 2.245 178.333 176.117 -0.048 0.000 1.091 129 I CA 1.275 62.542 61.300 -0.055 0.000 1.368 129 I CB -0.322 37.653 38.000 -0.041 0.000 1.058 129 I HN 0.280 nan 8.210 nan 0.000 0.410 130 I N 0.703 121.270 120.570 -0.006 0.000 2.361 130 I HA -0.275 3.895 4.170 0.000 0.000 0.251 130 I C 2.404 178.546 176.117 0.042 0.000 1.133 130 I CA 1.430 62.763 61.300 0.055 0.000 1.413 130 I CB -0.319 37.837 38.000 0.259 0.000 1.073 130 I HN 0.174 nan 8.210 nan 0.000 0.424 131 K N 0.568 120.976 120.400 0.013 0.000 2.103 131 K HA -0.078 4.242 4.320 0.000 0.000 0.204 131 K C 2.123 178.695 176.600 -0.047 0.000 1.052 131 K CA 1.030 57.322 56.287 0.008 0.000 0.945 131 K CB -0.078 32.404 32.500 -0.030 0.000 0.722 131 K HN 0.285 nan 8.250 nan 0.000 0.443 132 L N 0.316 121.502 121.223 -0.061 0.000 2.083 132 L HA -0.141 4.199 4.340 0.000 0.000 0.209 132 L C 2.408 179.224 176.870 -0.090 0.000 1.083 132 L CA 1.240 56.039 54.840 -0.068 0.000 0.752 132 L CB -0.668 41.353 42.059 -0.064 0.000 0.899 132 L HN 0.369 nan 8.230 nan 0.000 0.433 133 G N -0.726 108.012 108.800 -0.104 0.000 2.418 133 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 133 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 133 G C 1.706 176.470 174.900 -0.227 0.000 1.158 133 G CA 0.767 45.782 45.100 -0.142 0.000 0.771 133 G HN 0.495 nan 8.290 nan 0.000 0.545 134 A N 0.441 123.080 122.820 -0.301 0.000 1.930 134 A HA 0.153 4.473 4.320 0.000 0.000 0.217 134 A C 2.371 179.798 177.584 -0.261 0.000 1.175 134 A CA 1.014 52.735 52.037 -0.526 0.000 0.627 134 A CB -0.366 18.361 19.000 -0.455 0.000 0.815 134 A HN 0.351 nan 8.150 nan 0.000 0.443 135 L N -0.686 120.455 121.223 -0.138 0.000 2.265 135 L HA -0.121 4.219 4.340 0.000 0.000 0.215 135 L C 2.143 178.973 176.870 -0.068 0.000 1.117 135 L CA 1.487 56.282 54.840 -0.074 0.000 0.782 135 L CB -0.324 41.703 42.059 -0.052 0.000 0.914 135 L HN 0.329 nan 8.230 nan 0.000 0.441 136 T N -1.142 113.358 114.554 -0.091 0.000 3.065 136 T HA 0.142 4.492 4.350 0.000 0.000 0.252 136 T C 1.131 175.800 174.700 -0.050 0.000 1.099 136 T CA 0.771 62.833 62.100 -0.064 0.000 1.063 136 T CB 0.308 69.136 68.868 -0.066 0.000 0.948 136 T HN 0.560 nan 8.240 nan 0.000 0.506 137 G N 1.823 110.573 108.800 -0.084 0.000 2.165 137 G HA2 -0.200 3.760 3.960 0.000 0.000 0.226 137 G HA3 -0.200 3.760 3.960 0.000 0.000 0.226 137 G C 0.080 174.989 174.900 0.016 0.000 1.035 137 G CA -0.038 45.050 45.100 -0.020 0.000 0.744 137 G HN 0.461 nan 8.290 nan 0.000 0.501 138 T N 0.424 114.911 114.554 -0.111 0.000 2.892 138 T HA 0.562 4.912 4.350 0.000 0.000 0.311 138 T C -0.742 173.875 174.700 -0.138 0.000 1.033 138 T CA -0.321 61.785 62.100 0.010 0.000 0.991 138 T CB 0.968 69.821 68.868 -0.024 0.000 0.981 138 T HN 0.267 nan 8.240 nan 0.000 0.457 139 Y N 1.319 121.733 120.300 0.189 0.000 2.457 139 Y HA 0.659 5.209 4.550 0.000 0.000 0.333 139 Y C 0.237 176.177 175.900 0.067 0.000 1.119 139 Y CA -0.903 57.218 58.100 0.035 0.000 1.143 139 Y CB 1.642 40.041 38.460 -0.101 0.000 1.230 139 Y HN 0.417 nan 8.280 nan 0.000 0.469 140 V N 3.690 123.639 119.914 0.059 0.000 2.555 140 V HA 0.578 4.698 4.120 0.000 0.000 0.302 140 V C -1.900 174.182 176.094 -0.019 0.000 1.038 140 V CA -0.776 61.578 62.300 0.090 0.000 0.887 140 V CB 1.127 32.969 31.823 0.031 0.000 0.991 140 V HN 0.634 nan 8.190 nan 0.000 0.434 141 Y N 4.465 124.912 120.300 0.245 0.000 2.393 141 Y HA 0.443 4.993 4.550 0.000 0.000 0.341 141 Y C 1.134 177.175 175.900 0.235 0.000 0.988 141 Y CA -0.580 57.672 58.100 0.255 0.000 1.078 141 Y CB 1.687 40.329 38.460 0.303 0.000 1.203 141 Y HN 0.749 nan 8.280 nan 0.000 0.453 142 N N 1.409 120.350 118.700 0.401 0.000 2.149 142 N HA -0.257 4.483 4.740 0.000 0.000 0.188 142 N C 1.837 177.518 175.510 0.284 0.000 1.019 142 N CA 2.117 55.348 53.050 0.302 0.000 0.857 142 N CB -0.147 38.468 38.487 0.212 0.000 0.997 142 N HN 0.832 nan 8.380 nan 0.000 0.426 143 H N -0.628 118.561 119.070 0.197 0.000 2.524 143 H HA 0.029 4.585 4.556 0.000 0.000 0.282 143 H C 1.809 177.227 175.328 0.150 0.000 1.016 143 H CA 0.759 56.891 56.048 0.140 0.000 1.270 143 H CB -0.403 29.417 29.762 0.098 0.000 1.394 143 H HN 0.303 nan 8.280 nan 0.000 0.568 144 L N 1.113 122.136 121.223 -0.333 0.000 2.200 144 L HA 0.056 4.396 4.340 0.000 0.000 0.200 144 L C 0.694 177.597 176.870 0.054 0.000 1.072 144 L CA 1.369 56.097 54.840 -0.187 0.000 0.787 144 L CB 0.093 42.072 42.059 -0.135 0.000 0.957 144 L HN 0.317 nan 8.230 nan 0.000 0.459 145 T N -2.060 112.586 114.554 0.153 0.000 3.241 145 T HA 0.399 4.749 4.350 0.000 0.000 0.387 145 T C -2.662 172.279 174.700 0.402 0.000 1.451 145 T CA -1.955 60.291 62.100 0.243 0.000 1.363 145 T CB 0.796 69.772 68.868 0.179 0.000 1.074 145 T HN -0.220 nan 8.240 nan 0.000 0.598 146 P HA 0.005 nan 4.420 nan 0.000 0.257 146 P C 1.446 178.778 177.300 0.053 0.000 1.162 146 P CA -0.170 63.030 63.100 0.167 0.000 0.762 146 P CB 0.456 32.216 31.700 0.100 0.000 0.753 147 L N 3.893 125.042 121.223 -0.124 0.000 2.129 147 L HA -0.224 4.116 4.340 0.000 0.000 0.212 147 L C 2.320 178.815 176.870 -0.624 0.000 1.087 147 L CA 2.000 56.438 54.840 -0.670 0.000 0.757 147 L CB -0.812 40.980 42.059 -0.445 0.000 0.896 147 L HN 0.542 nan 8.230 nan 0.000 0.434 148 R N -0.559 119.775 120.500 -0.276 0.000 2.303 148 R HA -0.136 4.204 4.340 0.000 0.000 0.225 148 R C 1.008 177.222 176.300 -0.144 0.000 1.114 148 R CA 1.381 57.370 56.100 -0.184 0.000 1.007 148 R CB -0.340 29.908 30.300 -0.087 0.000 0.861 148 R HN 0.344 nan 8.270 nan 0.000 0.471 149 D N -0.299 120.025 120.400 -0.127 0.000 2.366 149 D HA -0.005 4.635 4.640 0.000 0.000 0.205 149 D C 1.206 177.580 176.300 0.123 0.000 1.022 149 D CA 0.713 54.736 54.000 0.037 0.000 0.868 149 D CB 0.154 41.055 40.800 0.169 0.000 0.953 149 D HN 0.601 nan 8.370 nan 0.000 0.514 150 W N -0.001 121.313 121.300 0.024 0.000 2.120 150 W HA 0.510 5.171 4.660 0.000 0.000 0.227 150 W C -0.049 176.498 176.519 0.046 0.000 0.910 150 W CA -0.427 56.934 57.345 0.027 0.000 1.111 150 W CB -0.093 29.380 29.460 0.022 0.000 0.887 150 W HN -0.220 nan 8.180 nan 0.000 0.598 151 A N 2.620 125.024 122.820 -0.694 0.000 2.425 151 A HA 0.275 4.595 4.320 0.000 0.000 0.249 151 A C -0.401 177.099 177.584 -0.141 0.000 1.084 151 A CA -0.095 51.619 52.037 -0.538 0.000 0.781 151 A CB -0.141 18.298 19.000 -0.935 0.000 1.019 151 A HN 0.403 nan 8.150 nan 0.000 0.490 152 H N 1.623 120.650 119.070 -0.071 0.000 2.690 152 H HA 0.110 4.666 4.556 0.000 0.000 0.365 152 H C 1.135 176.402 175.328 -0.102 0.000 1.142 152 H CA 0.140 56.162 56.048 -0.044 0.000 1.417 152 H CB 0.631 30.409 29.762 0.026 0.000 1.446 152 H HN 0.694 nan 8.280 nan 0.000 0.599 153 N N 2.450 120.889 118.700 -0.435 0.000 2.272 153 N HA -0.114 4.626 4.740 0.000 0.000 0.185 153 N C 1.697 177.149 175.510 -0.096 0.000 1.014 153 N CA 1.349 54.245 53.050 -0.257 0.000 0.870 153 N CB -0.319 37.976 38.487 -0.320 0.000 0.975 153 N HN 0.811 nan 8.380 nan 0.000 0.433 154 G N 0.581 109.427 108.800 0.077 0.000 2.880 154 G HA2 -0.019 3.941 3.960 0.000 0.000 0.209 154 G HA3 -0.019 3.941 3.960 0.000 0.000 0.209 154 G C 1.429 176.380 174.900 0.085 0.000 1.157 154 G CA -0.267 44.791 45.100 -0.071 0.000 0.779 154 G HN 0.150 nan 8.290 nan 0.000 0.539 155 L N 0.780 122.107 121.223 0.174 0.000 2.012 155 L HA -0.040 4.301 4.340 0.000 0.000 0.210 155 L C 2.694 179.676 176.870 0.188 0.000 1.073 155 L CA 1.969 56.942 54.840 0.222 0.000 0.748 155 L CB -0.541 41.623 42.059 0.175 0.000 0.891 155 L HN 0.281 nan 8.230 nan 0.000 0.431 156 R N -0.029 120.512 120.500 0.069 0.000 2.127 156 R HA -0.189 4.152 4.340 0.000 0.000 0.238 156 R C 1.716 178.053 176.300 0.061 0.000 1.134 156 R CA 1.854 57.975 56.100 0.035 0.000 0.975 156 R CB -0.087 30.200 30.300 -0.021 0.000 0.865 156 R HN 0.433 nan 8.270 nan 0.000 0.447 157 D N -0.109 120.335 120.400 0.073 0.000 2.269 157 D HA -0.098 4.543 4.640 0.000 0.000 0.208 157 D C 1.578 177.965 176.300 0.144 0.000 0.963 157 D CA 0.879 54.927 54.000 0.080 0.000 0.864 157 D CB 0.123 40.954 40.800 0.053 0.000 0.936 157 D HN 0.338 nan 8.370 nan 0.000 0.505 158 L N 0.151 121.514 121.223 0.233 0.000 2.307 158 L HA 0.173 4.513 4.340 0.000 0.000 0.211 158 L C 1.119 178.228 176.870 0.398 0.000 1.099 158 L CA -0.055 54.994 54.840 0.349 0.000 0.816 158 L CB -0.083 42.234 42.059 0.430 0.000 0.952 158 L HN -0.141 nan 8.230 nan 0.000 0.455 159 A N 0.027 122.965 122.820 0.197 0.000 2.409 159 A HA 0.265 4.585 4.320 0.000 0.000 0.267 159 A C 1.059 178.576 177.584 -0.110 0.000 1.127 159 A CA -0.225 51.691 52.037 -0.200 0.000 0.795 159 A CB 0.785 19.613 19.000 -0.286 0.000 1.061 159 A HN -0.001 nan 8.150 nan 0.000 0.502 160 V N 1.687 121.516 119.914 -0.142 0.000 3.217 160 V HA 0.244 4.364 4.120 0.000 0.000 0.264 160 V C 1.185 177.231 176.094 -0.079 0.000 1.135 160 V CA 1.973 64.235 62.300 -0.062 0.000 1.142 160 V CB -1.162 30.641 31.823 -0.033 0.000 0.754 160 V HN 1.161 nan 8.190 nan 0.000 0.484 161 A N -0.767 121.972 122.820 -0.134 0.000 2.586 161 A HA 0.627 4.947 4.320 0.000 0.000 0.290 161 A C -0.462 177.056 177.584 -0.111 0.000 1.086 161 A CA 0.355 52.335 52.037 -0.094 0.000 0.665 161 A CB 1.643 20.597 19.000 -0.076 0.000 1.279 161 A HN 0.630 nan 8.150 nan 0.000 0.423 162 V N -2.713 117.176 119.914 -0.042 0.000 3.329 162 V HA 0.557 4.677 4.120 0.000 0.000 0.317 162 V C -0.462 175.676 176.094 0.072 0.000 1.495 162 V CA 0.087 62.389 62.300 0.002 0.000 1.105 162 V CB 0.580 32.422 31.823 0.031 0.000 0.985 162 V HN 0.564 nan 8.190 nan 0.000 0.475 163 E N 3.101 123.336 120.200 0.058 0.000 3.666 163 E HA 0.422 4.772 4.350 0.000 0.000 0.230 163 E C -2.682 173.981 176.600 0.105 0.000 1.235 163 E CA -0.728 55.784 56.400 0.186 0.000 1.096 163 E CB 1.718 31.517 29.700 0.165 0.000 1.287 163 E HN 0.623 nan 8.360 nan 0.000 0.406 164 P HA 0.311 nan 4.420 nan 0.000 0.287 164 P C 0.137 177.342 177.300 -0.158 0.000 1.296 164 P CA -0.650 62.226 63.100 -0.374 0.000 0.811 164 P CB 1.303 32.510 31.700 -0.822 0.000 1.211 165 V N 1.141 120.994 119.914 -0.101 0.000 2.446 165 V HA 0.194 4.314 4.120 0.000 0.000 0.276 165 V C 0.799 176.768 176.094 -0.209 0.000 1.030 165 V CA 0.219 62.440 62.300 -0.130 0.000 1.033 165 V CB 0.009 31.842 31.823 0.016 0.000 0.993 165 V HN 0.435 nan 8.190 nan 0.000 0.477 166 V N 2.296 121.960 119.914 -0.417 0.000 3.130 166 V HA 0.660 4.780 4.120 0.000 0.000 0.310 166 V C -0.481 175.187 176.094 -0.711 0.000 1.158 166 V CA -0.698 61.392 62.300 -0.350 0.000 1.029 166 V CB 2.202 33.987 31.823 -0.064 0.000 1.057 166 V HN 0.445 nan 8.190 nan 0.000 0.436 167 F N 0.043 120.035 119.950 0.071 0.000 2.729 167 F HA 0.609 5.136 4.527 0.000 0.000 0.315 167 F C 0.877 176.705 175.800 0.048 0.000 1.102 167 F CA -0.080 57.956 58.000 0.060 0.000 1.204 167 F CB 0.842 39.879 39.000 0.061 0.000 1.052 167 F HN 0.560 nan 8.300 nan 0.000 0.551 168 S N -0.418 115.363 115.700 0.136 0.000 2.618 168 S HA 0.725 5.195 4.470 0.000 0.000 0.277 168 S C -0.073 174.556 174.600 0.048 0.000 1.138 168 S CA -0.860 57.397 58.200 0.095 0.000 0.844 168 S CB 1.198 64.459 63.200 0.100 0.000 1.127 168 S HN 0.179 nan 8.310 nan 0.000 0.474 169 R N 1.200 121.722 120.500 0.037 0.000 2.502 169 R HA 0.415 4.755 4.340 0.000 0.000 0.292 169 R C -0.175 176.133 176.300 0.014 0.000 0.998 169 R CA 0.639 56.751 56.100 0.019 0.000 1.056 169 R CB -0.785 29.526 30.300 0.018 0.000 0.939 169 R HN 0.670 nan 8.270 nan 0.000 0.411 170 M N 1.945 121.544 119.600 -0.001 0.000 2.395 170 M HA 0.336 4.816 4.480 0.000 0.000 0.307 170 M C -0.338 175.950 176.300 -0.019 0.000 1.091 170 M CA -0.577 54.717 55.300 -0.010 0.000 0.919 170 M CB 2.030 34.613 32.600 -0.027 0.000 1.662 170 M HN 0.881 nan 8.290 nan 0.000 0.440 171 E N 2.147 122.336 120.200 -0.019 0.000 2.373 171 E HA 0.204 4.554 4.350 0.000 0.000 0.267 171 E C -1.220 175.363 176.600 -0.029 0.000 1.032 171 E CA 0.001 56.389 56.400 -0.019 0.000 0.889 171 E CB 1.043 30.734 29.700 -0.015 0.000 0.984 171 E HN 0.633 nan 8.360 nan 0.000 0.425 172 T N 4.899 119.439 114.554 -0.023 0.000 2.771 172 T HA 0.365 4.715 4.350 0.000 0.000 0.281 172 T C -0.742 173.946 174.700 -0.018 0.000 0.982 172 T CA -0.649 61.436 62.100 -0.024 0.000 0.978 172 T CB 0.866 69.722 68.868 -0.019 0.000 0.930 172 T HN 0.347 nan 8.240 nan 0.000 0.447 173 K N 2.721 123.109 120.400 -0.020 0.000 2.375 173 K HA 0.592 4.912 4.320 0.000 0.000 0.249 173 K C -0.981 175.614 176.600 -0.008 0.000 0.942 173 K CA -0.850 55.429 56.287 -0.014 0.000 0.806 173 K CB 2.325 34.814 32.500 -0.018 0.000 1.227 173 K HN 0.393 nan 8.250 nan 0.000 0.430 174 L N 4.480 125.703 121.223 0.000 0.000 2.282 174 L HA 0.592 4.932 4.340 0.000 0.000 0.288 174 L C -0.085 176.797 176.870 0.020 0.000 1.033 174 L CA -0.897 53.948 54.840 0.008 0.000 0.807 174 L CB 0.688 42.753 42.059 0.009 0.000 1.209 174 L HN 0.597 nan 8.230 nan 0.000 0.423 175 I N -0.439 120.150 120.570 0.032 0.000 2.730 175 I HA 0.638 4.808 4.170 0.000 0.000 0.298 175 I C -0.764 175.408 176.117 0.091 0.000 1.089 175 I CA -0.317 61.019 61.300 0.061 0.000 1.041 175 I CB 2.607 40.639 38.000 0.053 0.000 1.235 175 I HN 0.360 nan 8.210 nan 0.000 0.423 176 T N 4.504 119.133 114.554 0.124 0.000 2.934 176 T HA 0.410 4.760 4.350 0.000 0.000 0.328 176 T C -1.541 173.286 174.700 0.212 0.000 1.068 176 T CA -0.131 62.042 62.100 0.122 0.000 1.018 176 T CB 0.225 69.135 68.868 0.070 0.000 1.009 176 T HN 0.706 nan 8.240 nan 0.000 0.471 177 W N 2.210 123.513 121.300 0.006 0.000 3.274 177 W HA 0.650 5.310 4.660 0.000 0.000 0.327 177 W C -0.416 176.111 176.519 0.013 0.000 1.172 177 W CA -0.183 57.169 57.345 0.011 0.000 1.217 177 W CB 1.659 31.127 29.460 0.013 0.000 1.376 177 W HN 0.901 nan 8.180 nan 0.000 0.507 178 G N 1.061 109.443 108.800 -0.696 0.000 2.548 178 G HA2 0.461 4.421 3.960 0.000 0.000 0.301 178 G HA3 0.461 4.421 3.960 0.000 0.000 0.301 178 G C 0.079 174.488 174.900 -0.818 0.000 1.349 178 G CA -0.076 44.667 45.100 -0.595 0.000 0.792 178 G HN 1.006 nan 8.290 nan 0.000 0.481 179 A N -0.423 122.119 122.820 -0.463 0.000 1.940 179 A HA -0.020 4.300 4.320 0.000 0.000 0.219 179 A C 1.743 179.160 177.584 -0.277 0.000 1.176 179 A CA 2.537 54.375 52.037 -0.332 0.000 0.631 179 A CB -0.455 18.450 19.000 -0.158 0.000 0.814 179 A HN 0.504 nan 8.150 nan 0.000 0.446 180 D N -0.881 119.378 120.400 -0.236 0.000 2.310 180 D HA -0.064 4.576 4.640 0.000 0.000 0.212 180 D C 1.773 177.962 176.300 -0.185 0.000 0.965 180 D CA 1.755 55.654 54.000 -0.168 0.000 0.879 180 D CB -0.140 40.588 40.800 -0.121 0.000 0.921 180 D HN 0.678 nan 8.370 nan 0.000 0.510 181 T N -2.967 111.408 114.554 -0.298 0.000 3.003 181 T HA 0.445 4.795 4.350 0.000 0.000 0.261 181 T C 0.923 175.457 174.700 -0.277 0.000 1.003 181 T CA -0.183 61.767 62.100 -0.250 0.000 0.917 181 T CB 0.367 69.108 68.868 -0.211 0.000 1.084 181 T HN 0.053 nan 8.240 nan 0.000 0.522 182 A N 1.326 123.869 122.820 -0.462 0.000 2.520 182 A HA 0.671 4.991 4.320 0.000 0.000 0.235 182 A C 0.529 178.126 177.584 0.022 0.000 1.065 182 A CA 0.137 52.056 52.037 -0.197 0.000 0.764 182 A CB -0.427 18.447 19.000 -0.210 0.000 1.002 182 A HN 1.214 nan 8.150 nan 0.000 0.502 183 A N 1.023 123.935 122.820 0.153 0.000 2.606 183 A HA 0.550 4.870 4.320 0.000 0.000 0.293 183 A C -0.258 177.397 177.584 0.119 0.000 1.082 183 A CA -0.446 51.654 52.037 0.105 0.000 0.685 183 A CB 0.318 19.367 19.000 0.082 0.000 1.284 183 A HN 1.196 nan 8.150 nan 0.000 0.408 184 C N 0.577 119.926 119.300 0.081 0.000 2.597 184 C HA 0.467 4.927 4.460 0.000 0.000 0.412 184 C C 1.807 176.838 174.990 0.069 0.000 1.348 184 C CA 1.959 61.018 59.018 0.069 0.000 1.769 184 C CB -0.351 27.417 27.740 0.048 0.000 2.641 184 C HN 2.301 nan 8.230 nan 0.000 0.612 185 G N 2.524 111.360 108.800 0.060 0.000 2.218 185 G HA2 -0.140 3.820 3.960 0.000 0.000 0.216 185 G HA3 -0.140 3.820 3.960 0.000 0.000 0.216 185 G C -0.404 174.528 174.900 0.055 0.000 0.994 185 G CA 0.058 45.188 45.100 0.050 0.000 0.637 185 G HN 0.694 nan 8.290 nan 0.000 0.505 186 D N 0.433 120.883 120.400 0.085 0.000 2.210 186 D HA 0.668 5.309 4.640 0.000 0.000 0.249 186 D C 0.402 176.720 176.300 0.030 0.000 1.062 186 D CA 0.207 54.252 54.000 0.074 0.000 0.891 186 D CB 1.477 42.396 40.800 0.198 0.000 1.186 186 D HN 0.322 nan 8.370 nan 0.000 0.432 187 I N 2.577 123.128 120.570 -0.031 0.000 2.500 187 I HA 0.222 4.392 4.170 0.000 0.000 0.286 187 I C -0.734 175.334 176.117 -0.081 0.000 1.063 187 I CA -0.740 60.543 61.300 -0.030 0.000 1.062 187 I CB 1.797 39.787 38.000 -0.017 0.000 1.223 187 I HN 0.030 nan 8.210 nan 0.000 0.435 188 I N 5.033 125.574 120.570 -0.048 0.000 2.330 188 I HA 0.235 4.405 4.170 0.000 0.000 0.289 188 I C 0.547 176.710 176.117 0.075 0.000 1.001 188 I CA -0.468 60.794 61.300 -0.064 0.000 1.193 188 I CB 0.537 38.499 38.000 -0.063 0.000 1.345 188 I HN 0.729 nan 8.210 nan 0.000 0.461 189 N N 5.096 123.769 118.700 -0.045 0.000 2.699 189 N HA -0.245 4.495 4.740 0.000 0.000 0.256 189 N C 1.092 176.614 175.510 0.020 0.000 0.993 189 N CA 0.553 53.549 53.050 -0.091 0.000 0.759 189 N CB -0.610 37.660 38.487 -0.362 0.000 0.906 189 N HN 1.149 nan 8.380 nan 0.000 0.541 190 G N -1.269 107.551 108.800 0.033 0.000 2.217 190 G HA2 -0.304 3.656 3.960 0.000 0.000 0.246 190 G HA3 -0.304 3.656 3.960 0.000 0.000 0.246 190 G C 0.004 174.941 174.900 0.062 0.000 0.990 190 G CA 0.371 45.500 45.100 0.048 0.000 0.627 190 G HN 0.354 nan 8.290 nan 0.000 0.522 191 L N 2.189 123.465 121.223 0.089 0.000 2.346 191 L HA 0.533 4.873 4.340 0.000 0.000 0.276 191 L C -2.089 174.791 176.870 0.017 0.000 1.006 191 L CA -2.442 52.417 54.840 0.032 0.000 0.817 191 L CB 2.518 44.561 42.059 -0.026 0.000 1.272 191 L HN -0.076 nan 8.230 nan 0.000 0.421 192 P HA 0.101 nan 4.420 nan 0.000 0.280 192 P C -0.466 176.847 177.300 0.022 0.000 1.244 192 P CA -0.280 62.828 63.100 0.013 0.000 0.784 192 P CB 1.547 33.251 31.700 0.008 0.000 0.913 193 V N 3.589 123.540 119.914 0.061 0.000 2.529 193 V HA -0.005 4.115 4.120 0.000 0.000 0.292 193 V C 1.527 177.659 176.094 0.064 0.000 1.028 193 V CA 1.117 63.476 62.300 0.099 0.000 1.074 193 V CB 0.231 32.173 31.823 0.200 0.000 0.958 193 V HN 0.671 nan 8.190 nan 0.000 0.481 194 S N 2.629 118.350 115.700 0.036 0.000 2.665 194 S HA 0.590 5.060 4.470 0.000 0.000 0.240 194 S C 0.447 175.071 174.600 0.040 0.000 1.081 194 S CA 0.561 58.771 58.200 0.016 0.000 0.887 194 S CB 0.838 64.016 63.200 -0.036 0.000 0.805 194 S HN 0.949 nan 8.310 nan 0.000 0.486 195 A N 0.992 123.849 122.820 0.060 0.000 2.534 195 A HA 0.867 5.187 4.320 0.000 0.000 0.300 195 A C -1.204 176.527 177.584 0.245 0.000 1.223 195 A CA -0.700 51.427 52.037 0.150 0.000 0.666 195 A CB 1.284 20.397 19.000 0.189 0.000 1.316 195 A HN 0.183 nan 8.150 nan 0.000 0.468 196 R N -0.122 120.584 120.500 0.343 0.000 2.643 196 R HA 0.668 5.009 4.340 0.000 0.000 0.269 196 R C -1.763 174.630 176.300 0.156 0.000 1.037 196 R CA -0.530 55.740 56.100 0.284 0.000 0.894 196 R CB 1.740 32.100 30.300 0.099 0.000 1.238 196 R HN 0.842 nan 8.270 nan 0.000 0.459 197 R N 2.632 123.090 120.500 -0.069 0.000 2.713 197 R HA 0.313 4.653 4.340 0.000 0.000 0.282 197 R C -0.064 176.077 176.300 -0.264 0.000 1.472 197 R CA 0.633 56.489 56.100 -0.405 0.000 1.060 197 R CB 1.048 30.616 30.300 -1.220 0.000 1.237 197 R HN 0.996 nan 8.270 nan 0.000 0.484 198 G N 2.452 111.152 108.800 -0.167 0.000 2.543 198 G HA2 -0.381 3.579 3.960 0.000 0.000 0.286 198 G HA3 -0.381 3.579 3.960 0.000 0.000 0.286 198 G C 0.232 175.083 174.900 -0.081 0.000 1.153 198 G CA 0.383 45.411 45.100 -0.119 0.000 0.968 198 G HN 0.504 nan 8.290 nan 0.000 0.544 199 Q N 1.984 121.746 119.800 -0.064 0.000 2.204 199 Q HA 0.376 4.716 4.340 0.000 0.000 0.209 199 Q C 0.359 176.356 176.000 -0.005 0.000 0.861 199 Q CA 0.478 56.255 55.803 -0.043 0.000 0.971 199 Q CB 0.226 28.942 28.738 -0.036 0.000 1.095 199 Q HN 0.648 nan 8.270 nan 0.000 0.486 200 E N -0.076 120.136 120.200 0.020 0.000 2.191 200 E HA 0.448 4.798 4.350 0.000 0.000 0.274 200 E C -0.602 176.135 176.600 0.229 0.000 0.948 200 E CA -0.623 55.852 56.400 0.125 0.000 0.802 200 E CB 2.035 31.834 29.700 0.165 0.000 1.137 200 E HN 0.150 nan 8.360 nan 0.000 0.397 201 I N 2.643 123.354 120.570 0.235 0.000 2.474 201 I HA 0.245 4.415 4.170 0.000 0.000 0.294 201 I C -0.761 175.456 176.117 0.166 0.000 1.005 201 I CA -1.080 60.358 61.300 0.229 0.000 1.113 201 I CB 1.355 39.472 38.000 0.196 0.000 1.289 201 I HN 0.241 nan 8.210 nan 0.000 0.436 202 L N 6.476 127.740 121.223 0.068 0.000 2.275 202 L HA 0.356 4.696 4.340 0.000 0.000 0.288 202 L C 0.258 177.076 176.870 -0.088 0.000 1.046 202 L CA 0.261 54.990 54.840 -0.185 0.000 0.805 202 L CB 0.999 42.786 42.059 -0.453 0.000 1.193 202 L HN 0.594 nan 8.230 nan 0.000 0.426 203 L N 4.429 125.580 121.223 -0.120 0.000 2.616 203 L HA 0.352 4.692 4.340 0.000 0.000 0.229 203 L C 0.976 177.783 176.870 -0.105 0.000 1.110 203 L CA 0.272 55.055 54.840 -0.095 0.000 0.884 203 L CB 0.012 41.974 42.059 -0.161 0.000 1.115 203 L HN 0.803 nan 8.230 nan 0.000 0.481 204 G N -0.391 108.331 108.800 -0.130 0.000 3.211 204 G HA2 0.413 4.373 3.960 0.000 0.000 0.167 204 G HA3 0.413 4.373 3.960 0.000 0.000 0.167 204 G C -2.712 172.130 174.900 -0.096 0.000 1.212 204 G CA -0.826 44.213 45.100 -0.102 0.000 0.928 204 G HN -0.184 nan 8.290 nan 0.000 0.607 205 P HA 0.320 nan 4.420 nan 0.000 0.267 205 P C -0.037 177.198 177.300 -0.110 0.000 1.205 205 P CA 0.297 63.352 63.100 -0.075 0.000 0.765 205 P CB 1.425 33.089 31.700 -0.059 0.000 0.828 206 A N 2.686 125.450 122.820 -0.093 0.000 2.379 206 A HA 0.126 4.446 4.320 0.000 0.000 0.236 206 A C 0.132 177.673 177.584 -0.072 0.000 1.272 206 A CA -0.040 51.926 52.037 -0.118 0.000 0.886 206 A CB -0.691 18.262 19.000 -0.078 0.000 0.962 206 A HN 0.434 nan 8.150 nan 0.000 0.504 207 D N -0.098 120.270 120.400 -0.053 0.000 2.472 207 D HA 0.382 5.022 4.640 0.000 0.000 0.237 207 D C 1.347 177.631 176.300 -0.026 0.000 1.141 207 D CA 1.642 55.625 54.000 -0.028 0.000 0.875 207 D CB 0.363 41.149 40.800 -0.023 0.000 1.192 207 D HN 0.378 nan 8.370 nan 0.000 0.450 208 G N 1.689 110.488 108.800 -0.002 0.000 2.258 208 G HA2 -0.344 3.616 3.960 0.000 0.000 0.274 208 G HA3 -0.344 3.616 3.960 0.000 0.000 0.274 208 G C 0.759 175.673 174.900 0.022 0.000 1.021 208 G CA 0.732 45.838 45.100 0.010 0.000 0.798 208 G HN 0.443 nan 8.290 nan 0.000 0.507 209 M N -0.943 118.673 119.600 0.027 0.000 2.379 209 M HA 0.375 4.855 4.480 0.000 0.000 0.265 209 M C 2.149 178.591 176.300 0.236 0.000 1.095 209 M CA 0.689 56.029 55.300 0.067 0.000 1.075 209 M CB 0.623 33.133 32.600 -0.150 0.000 1.443 209 M HN 0.081 nan 8.290 nan 0.000 0.519 210 V N -0.546 119.460 119.914 0.154 0.000 2.490 210 V HA -0.213 3.907 4.120 0.000 0.000 0.250 210 V C 2.121 178.292 176.094 0.128 0.000 1.061 210 V CA 1.977 64.369 62.300 0.154 0.000 1.064 210 V CB -0.970 30.906 31.823 0.089 0.000 0.670 210 V HN 0.453 nan 8.190 nan 0.000 0.461 211 S N 0.157 115.923 115.700 0.110 0.000 2.359 211 S HA -0.212 4.258 4.470 0.000 0.000 0.224 211 S C 1.683 176.336 174.600 0.088 0.000 1.035 211 S CA 1.390 59.638 58.200 0.080 0.000 1.018 211 S CB -0.309 62.931 63.200 0.066 0.000 0.876 211 S HN 0.644 nan 8.310 nan 0.000 0.448 212 K N 0.865 121.358 120.400 0.155 0.000 2.611 212 K HA 0.174 4.494 4.320 0.000 0.000 0.193 212 K C 1.067 177.672 176.600 0.009 0.000 1.026 212 K CA 0.485 56.858 56.287 0.143 0.000 1.063 212 K CB -0.211 32.463 32.500 0.290 0.000 0.839 212 K HN 0.479 nan 8.250 nan 0.000 0.505 213 G N 0.838 109.638 108.800 -0.000 0.000 2.141 213 G HA2 -0.206 3.754 3.960 0.000 0.000 0.231 213 G HA3 -0.206 3.754 3.960 0.000 0.000 0.231 213 G C -0.565 174.206 174.900 -0.216 0.000 0.984 213 G CA -0.559 44.463 45.100 -0.130 0.000 0.660 213 G HN 0.263 nan 8.290 nan 0.000 0.525 214 W N 0.082 121.379 121.300 -0.004 0.000 2.316 214 W HA 0.683 5.343 4.660 -0.000 0.000 0.321 214 W C 0.609 177.125 176.519 -0.005 0.000 1.203 214 W CA 0.217 57.560 57.345 -0.004 0.000 1.214 214 W CB 0.704 30.162 29.460 -0.002 0.000 1.169 214 W HN 0.555 nan 8.180 nan 0.000 0.561 215 R N 3.882 124.501 120.500 0.197 0.000 2.387 215 R HA 0.594 4.934 4.340 0.000 0.000 0.314 215 R C -0.670 175.704 176.300 0.123 0.000 0.958 215 R CA -0.927 55.241 56.100 0.115 0.000 0.846 215 R CB 0.071 30.399 30.300 0.048 0.000 1.147 215 R HN 0.716 nan 8.270 nan 0.000 0.447 216 L N 2.629 123.908 121.223 0.093 0.000 2.483 216 L HA 0.296 4.636 4.340 0.000 0.000 0.276 216 L C 0.495 177.400 176.870 0.058 0.000 1.213 216 L CA 0.047 54.930 54.840 0.073 0.000 0.843 216 L CB 0.305 42.396 42.059 0.052 0.000 1.107 216 L HN 0.580 nan 8.230 nan 0.000 0.487 217 L N 0.000 121.257 121.223 0.056 0.000 2.949 217 L HA 0.000 4.340 4.340 0.000 0.000 0.249 217 L CA 0.000 54.868 54.840 0.047 0.000 0.813 217 L CB 0.000 42.094 42.059 0.058 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502