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_J 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 0.000 174.645 174.600 0.075 0.000 1.055 2 S CA 0.000 58.245 58.200 0.075 0.000 1.107 2 S CB 0.000 63.249 63.200 0.082 0.000 0.593 3 H N 1.858 120.937 119.070 0.014 0.000 2.421 3 H HA 0.250 4.806 4.556 0.000 0.000 0.298 3 H C 0.996 176.318 175.328 -0.010 0.000 1.087 3 H CA 1.893 57.942 56.048 0.002 0.000 1.330 3 H CB -0.024 29.738 29.762 -0.000 0.000 1.388 3 H HN 0.223 nan 8.280 nan 0.000 0.526 95 A N 1.595 124.360 122.820 -0.092 0.000 2.665 95 A HA -0.209 4.111 4.320 0.000 0.000 0.301 95 A C 0.281 177.857 177.584 -0.014 0.000 1.509 95 A CA 1.315 53.306 52.037 -0.076 0.000 0.789 95 A CB -1.698 17.253 19.000 -0.080 0.000 1.024 95 A HN 0.312 nan 8.150 nan 0.000 0.460 96 S N -1.360 114.343 115.700 0.004 0.000 2.525 96 S HA 0.551 5.022 4.470 0.000 0.000 0.278 96 S C 1.073 175.678 174.600 0.008 0.000 1.234 96 S CA -0.379 57.834 58.200 0.021 0.000 1.058 96 S CB 0.538 63.763 63.200 0.042 0.000 0.983 96 S HN 0.626 nan 8.310 nan 0.000 0.495 97 L N 4.383 125.606 121.223 0.001 0.000 2.376 97 L HA 0.311 4.651 4.340 0.000 0.000 0.219 97 L C 0.227 177.094 176.870 -0.006 0.000 1.133 97 L CA 1.189 56.026 54.840 -0.005 0.000 0.816 97 L CB -0.483 41.568 42.059 -0.013 0.000 0.933 97 L HN 0.599 nan 8.230 nan 0.000 0.449 98 L N -0.411 120.809 121.223 -0.006 0.000 2.341 98 L HA 0.292 4.632 4.340 0.000 0.000 0.278 98 L C 0.373 177.240 176.870 -0.005 0.000 1.005 98 L CA -0.502 54.331 54.840 -0.012 0.000 0.818 98 L CB 1.400 43.444 42.059 -0.025 0.000 1.259 98 L HN -0.125 nan 8.230 nan 0.000 0.418 99 K N 3.346 123.743 120.400 -0.005 0.000 2.243 99 K HA 0.298 4.619 4.320 0.000 0.000 0.232 99 K C -1.033 175.559 176.600 -0.014 0.000 1.237 99 K CA -0.059 56.228 56.287 0.001 0.000 1.161 99 K CB -0.026 32.477 32.500 0.003 0.000 1.505 99 K HN 0.246 nan 8.250 nan 0.000 0.271 100 V N 2.383 122.284 119.914 -0.021 0.000 2.760 100 V HA 0.237 4.357 4.120 0.000 0.000 0.309 100 V C -2.380 173.679 176.094 -0.059 0.000 1.077 100 V CA -2.495 59.769 62.300 -0.060 0.000 0.910 100 V CB 2.063 33.833 31.823 -0.087 0.000 1.008 100 V HN 0.366 nan 8.190 nan 0.000 0.424 101 P HA -0.010 nan 4.420 nan 0.000 0.265 101 P C 0.213 177.457 177.300 -0.094 0.000 1.187 101 P CA 0.235 63.291 63.100 -0.074 0.000 0.766 101 P CB 0.332 31.924 31.700 -0.179 0.000 0.820 102 Y N 5.231 125.523 120.300 -0.012 0.000 2.114 102 Y HA -0.297 4.254 4.550 0.000 0.000 0.282 102 Y C 1.900 177.815 175.900 0.026 0.000 1.165 102 Y CA 1.895 60.012 58.100 0.028 0.000 1.148 102 Y CB -1.097 37.423 38.460 0.101 0.000 0.972 102 Y HN 0.425 nan 8.280 nan 0.000 0.504 103 F N -1.394 118.421 119.950 -0.225 0.000 2.216 103 F HA -0.065 4.462 4.527 0.000 0.000 0.300 103 F C 1.839 177.499 175.800 -0.235 0.000 1.085 103 F CA 1.279 59.093 58.000 -0.310 0.000 1.326 103 F CB -1.449 37.486 39.000 -0.108 0.000 1.027 103 F HN -0.131 nan 8.300 nan 0.000 0.497 104 V N 1.201 120.517 119.914 -0.996 0.000 2.453 104 V HA -0.187 3.933 4.120 0.000 0.000 0.247 104 V C 2.613 178.483 176.094 -0.374 0.000 1.048 104 V CA 1.930 63.805 62.300 -0.709 0.000 1.049 104 V CB -0.769 30.616 31.823 -0.730 0.000 0.672 104 V HN 0.326 nan 8.190 nan 0.000 0.457 105 R N -0.354 119.947 120.500 -0.332 0.000 2.092 105 R HA -0.093 4.247 4.340 0.000 0.000 0.231 105 R C 2.243 178.396 176.300 -0.245 0.000 1.119 105 R CA 1.253 57.218 56.100 -0.225 0.000 0.970 105 R CB -0.458 29.760 30.300 -0.136 0.000 0.864 105 R HN 0.402 nan 8.270 nan 0.000 0.440 106 V N 1.274 120.980 119.914 -0.346 0.000 2.358 106 V HA -0.244 3.876 4.120 0.000 0.000 0.246 106 V C 2.265 178.206 176.094 -0.256 0.000 1.047 106 V CA 1.682 63.788 62.300 -0.322 0.000 1.035 106 V CB -0.464 31.111 31.823 -0.415 0.000 0.658 106 V HN 0.361 nan 8.190 nan 0.000 0.452 107 Q N 0.029 119.703 119.800 -0.210 0.000 2.084 107 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 107 Q C 2.392 178.300 176.000 -0.152 0.000 0.978 107 Q CA 1.701 57.414 55.803 -0.151 0.000 0.844 107 Q CB -0.521 28.161 28.738 -0.094 0.000 0.898 107 Q HN 0.724 nan 8.270 nan 0.000 0.426 108 G N 1.070 109.774 108.800 -0.160 0.000 2.404 108 G HA2 -0.251 3.709 3.960 0.000 0.000 0.215 108 G HA3 -0.251 3.709 3.960 0.000 0.000 0.215 108 G C 1.380 176.196 174.900 -0.139 0.000 1.174 108 G CA 0.554 45.575 45.100 -0.133 0.000 0.780 108 G HN 0.232 nan 8.290 nan 0.000 0.537 109 L N 0.441 121.562 121.223 -0.170 0.000 2.046 109 L HA 0.105 4.446 4.340 0.000 0.000 0.208 109 L C 2.627 179.355 176.870 -0.235 0.000 1.077 109 L CA 1.346 56.077 54.840 -0.182 0.000 0.747 109 L CB -0.271 41.671 42.059 -0.195 0.000 0.896 109 L HN 0.189 nan 8.230 nan 0.000 0.432 110 L N -1.048 119.986 121.223 -0.315 0.000 2.313 110 L HA -0.091 4.249 4.340 0.000 0.000 0.214 110 L C 2.587 179.334 176.870 -0.204 0.000 1.119 110 L CA 0.695 55.280 54.840 -0.425 0.000 0.809 110 L CB -0.462 41.233 42.059 -0.607 0.000 0.933 110 L HN 0.300 nan 8.230 nan 0.000 0.449 111 R N 0.696 121.116 120.500 -0.133 0.000 2.193 111 R HA -0.041 4.299 4.340 0.000 0.000 0.213 111 R C 2.111 178.388 176.300 -0.037 0.000 1.055 111 R CA 0.807 56.871 56.100 -0.060 0.000 0.995 111 R CB 0.069 30.337 30.300 -0.054 0.000 0.893 111 R HN 0.317 nan 8.270 nan 0.000 0.459 112 I N -0.421 120.113 120.570 -0.060 0.000 2.400 112 I HA -0.247 3.923 4.170 0.000 0.000 0.248 112 I C 2.188 178.301 176.117 -0.005 0.000 1.109 112 I CA 0.475 61.754 61.300 -0.035 0.000 1.425 112 I CB -0.133 37.836 38.000 -0.052 0.000 1.094 112 I HN 0.242 nan 8.210 nan 0.000 0.425 113 C N 0.922 120.213 119.300 -0.015 0.000 2.432 113 C HA -0.129 4.331 4.460 0.000 0.000 0.277 113 C C 3.223 178.305 174.990 0.153 0.000 1.249 113 C CA 0.917 59.981 59.018 0.076 0.000 1.725 113 C CB -1.189 26.604 27.740 0.087 0.000 2.028 113 C HN 0.593 nan 8.230 nan 0.000 0.477 114 A N 0.339 123.248 122.820 0.150 0.000 1.927 114 A HA -0.271 4.049 4.320 0.000 0.000 0.220 114 A C 2.129 179.786 177.584 0.122 0.000 1.185 114 A CA 2.043 54.185 52.037 0.175 0.000 0.639 114 A CB -0.932 18.149 19.000 0.135 0.000 0.820 114 A HN 0.672 nan 8.150 nan 0.000 0.451 115 L N -1.560 119.711 121.223 0.079 0.000 2.270 115 L HA -0.188 4.152 4.340 0.000 0.000 0.217 115 L C 1.960 178.875 176.870 0.074 0.000 1.107 115 L CA 1.449 56.325 54.840 0.059 0.000 0.772 115 L CB -0.138 41.941 42.059 0.035 0.000 0.902 115 L HN 0.412 nan 8.230 nan 0.000 0.439 116 A N -1.490 121.391 122.820 0.101 0.000 2.594 116 A HA 0.134 4.454 4.320 0.000 0.000 0.287 116 A C 1.918 179.616 177.584 0.190 0.000 1.227 116 A CA -0.428 51.679 52.037 0.116 0.000 0.952 116 A CB -0.204 18.846 19.000 0.083 0.000 1.161 116 A HN 0.310 nan 8.150 nan 0.000 0.524 117 R N 0.197 120.808 120.500 0.185 0.000 2.096 117 R HA -0.127 4.213 4.340 0.000 0.000 0.235 117 R C 1.538 177.933 176.300 0.159 0.000 1.127 117 R CA 1.737 57.955 56.100 0.197 0.000 0.968 117 R CB 0.030 30.409 30.300 0.132 0.000 0.861 117 R HN 0.384 nan 8.270 nan 0.000 0.440 118 K N 0.545 121.016 120.400 0.120 0.000 2.498 118 K HA 0.226 4.547 4.320 0.000 0.000 0.207 118 K C 0.288 176.958 176.600 0.115 0.000 1.033 118 K CA -0.047 56.277 56.287 0.062 0.000 1.138 118 K CB -0.177 32.336 32.500 0.020 0.000 0.860 118 K HN 0.285 nan 8.250 nan 0.000 0.490 119 I N 0.581 121.270 120.570 0.198 0.000 2.488 119 I HA 0.628 4.798 4.170 0.000 0.000 0.299 119 I C 0.326 176.562 176.117 0.199 0.000 0.984 119 I CA -1.207 60.183 61.300 0.149 0.000 1.250 119 I CB 1.763 39.822 38.000 0.098 0.000 1.389 119 I HN 0.299 nan 8.210 nan 0.000 0.488 120 A N 4.600 127.499 122.820 0.132 0.000 2.511 120 A HA 0.415 4.735 4.320 0.000 0.000 0.242 120 A C 1.142 178.774 177.584 0.079 0.000 1.069 120 A CA 0.515 52.628 52.037 0.127 0.000 0.763 120 A CB -0.339 18.712 19.000 0.085 0.000 1.001 120 A HN 1.608 nan 8.150 nan 0.000 0.498 121 G N 1.524 110.362 108.800 0.063 0.000 2.168 121 G HA2 -0.174 3.786 3.960 0.000 0.000 0.257 121 G HA3 -0.174 3.786 3.960 0.000 0.000 0.257 121 G C 1.217 175.976 174.900 -0.236 0.000 0.997 121 G CA 1.002 46.063 45.100 -0.065 0.000 0.708 121 G HN 1.898 nan 8.290 nan 0.000 0.520 122 G N 0.450 109.072 108.800 -0.297 0.000 2.470 122 G HA2 -0.096 3.864 3.960 0.000 0.000 0.220 122 G HA3 -0.096 3.864 3.960 0.000 0.000 0.220 122 G C 1.408 176.047 174.900 -0.435 0.000 1.121 122 G CA 1.715 46.633 45.100 -0.303 0.000 0.766 122 G HN 0.949 nan 8.290 nan 0.000 0.553 123 H N -1.085 117.384 119.070 -1.001 0.000 2.423 123 H HA -0.023 4.533 4.556 0.000 0.000 0.297 123 H C 1.951 177.143 175.328 -0.226 0.000 1.075 123 H CA 0.983 56.740 56.048 -0.486 0.000 1.342 123 H CB -0.924 28.588 29.762 -0.416 0.000 1.395 123 H HN 0.537 nan 8.280 nan 0.000 0.530 124 Y N 1.084 120.975 120.300 -0.682 0.000 2.242 124 Y HA -0.118 4.432 4.550 0.000 0.000 0.291 124 Y C 2.946 178.676 175.900 -0.284 0.000 1.137 124 Y CA 0.668 58.479 58.100 -0.480 0.000 1.181 124 Y CB 0.126 38.307 38.460 -0.466 0.000 0.989 124 Y HN 0.006 nan 8.280 nan 0.000 0.527 125 V N 0.349 120.225 119.914 -0.064 0.000 2.295 125 V HA -0.330 3.790 4.120 0.000 0.000 0.246 125 V C 2.038 178.111 176.094 -0.036 0.000 1.049 125 V CA 1.934 64.207 62.300 -0.044 0.000 1.024 125 V CB -0.746 31.063 31.823 -0.023 0.000 0.648 125 V HN 0.463 nan 8.190 nan 0.000 0.447 126 Q N -0.719 119.083 119.800 0.003 0.000 2.084 126 Q HA -0.235 4.106 4.340 0.000 0.000 0.202 126 Q C 2.274 178.282 176.000 0.015 0.000 0.978 126 Q CA 2.011 57.864 55.803 0.084 0.000 0.844 126 Q CB -0.301 28.580 28.738 0.238 0.000 0.898 126 Q HN 0.659 nan 8.270 nan 0.000 0.426 127 M N 0.453 119.971 119.600 -0.136 0.000 2.108 127 M HA -0.198 4.282 4.480 0.000 0.000 0.261 127 M C 2.078 178.126 176.300 -0.420 0.000 1.066 127 M CA 1.765 56.716 55.300 -0.581 0.000 1.107 127 M CB -0.106 31.987 32.600 -0.845 0.000 1.356 127 M HN 0.226 nan 8.290 nan 0.000 0.406 128 A N 0.710 123.388 122.820 -0.237 0.000 1.877 128 A HA -0.137 4.183 4.320 0.000 0.000 0.216 128 A C 1.968 179.486 177.584 -0.110 0.000 1.186 128 A CA 1.806 53.744 52.037 -0.164 0.000 0.620 128 A CB -1.013 17.915 19.000 -0.119 0.000 0.822 128 A HN 0.620 nan 8.150 nan 0.000 0.443 129 I N -0.309 120.216 120.570 -0.075 0.000 2.208 129 I HA -0.281 3.889 4.170 0.000 0.000 0.245 129 I C 2.298 178.382 176.117 -0.054 0.000 1.097 129 I CA 1.440 62.707 61.300 -0.057 0.000 1.363 129 I CB -0.338 37.639 38.000 -0.038 0.000 1.051 129 I HN 0.309 nan 8.210 nan 0.000 0.413 130 I N 0.462 121.022 120.570 -0.017 0.000 2.252 130 I HA -0.270 3.900 4.170 0.000 0.000 0.245 130 I C 2.490 178.614 176.117 0.013 0.000 1.102 130 I CA 1.418 62.740 61.300 0.037 0.000 1.385 130 I CB -0.328 37.817 38.000 0.241 0.000 1.064 130 I HN 0.136 nan 8.210 nan 0.000 0.414 131 K N 0.684 121.080 120.400 -0.007 0.000 2.057 131 K HA -0.122 4.198 4.320 0.000 0.000 0.207 131 K C 2.111 178.671 176.600 -0.067 0.000 1.049 131 K CA 1.223 57.500 56.287 -0.015 0.000 0.931 131 K CB -0.147 32.321 32.500 -0.052 0.000 0.714 131 K HN 0.265 nan 8.250 nan 0.000 0.440 132 L N 0.003 121.181 121.223 -0.075 0.000 2.083 132 L HA -0.157 4.183 4.340 0.000 0.000 0.209 132 L C 2.467 179.279 176.870 -0.096 0.000 1.083 132 L CA 1.317 56.111 54.840 -0.077 0.000 0.752 132 L CB -0.742 41.275 42.059 -0.069 0.000 0.899 132 L HN 0.378 nan 8.230 nan 0.000 0.433 133 G N -0.515 108.218 108.800 -0.111 0.000 2.421 133 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 133 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 133 G C 1.772 176.538 174.900 -0.224 0.000 1.171 133 G CA 0.817 45.832 45.100 -0.142 0.000 0.775 133 G HN 0.474 nan 8.290 nan 0.000 0.543 134 A N 0.697 123.324 122.820 -0.323 0.000 1.883 134 A HA -0.003 4.317 4.320 0.000 0.000 0.217 134 A C 2.441 179.865 177.584 -0.267 0.000 1.186 134 A CA 1.445 53.149 52.037 -0.556 0.000 0.624 134 A CB -0.569 18.138 19.000 -0.488 0.000 0.822 134 A HN 0.354 nan 8.150 nan 0.000 0.444 135 L N -0.156 120.981 121.223 -0.143 0.000 2.081 135 L HA -0.213 4.127 4.340 0.000 0.000 0.212 135 L C 2.842 179.675 176.870 -0.062 0.000 1.080 135 L CA 2.079 56.875 54.840 -0.073 0.000 0.754 135 L CB -0.695 41.330 42.059 -0.056 0.000 0.893 135 L HN 0.729 nan 8.230 nan 0.000 0.433 136 T N -3.979 110.529 114.554 -0.077 0.000 3.100 136 T HA 0.197 4.547 4.350 0.000 0.000 0.253 136 T C 1.195 175.874 174.700 -0.035 0.000 1.118 136 T CA 0.482 62.551 62.100 -0.051 0.000 1.058 136 T CB 0.479 69.316 68.868 -0.052 0.000 0.953 136 T HN 0.505 nan 8.240 nan 0.000 0.515 137 G N 0.484 109.252 108.800 -0.054 0.000 2.167 137 G HA2 -0.126 3.834 3.960 0.000 0.000 0.194 137 G HA3 -0.126 3.834 3.960 0.000 0.000 0.194 137 G C -0.069 174.863 174.900 0.054 0.000 1.027 137 G CA -0.173 44.935 45.100 0.014 0.000 0.717 137 G HN 0.723 nan 8.290 nan 0.000 0.501 138 T N 0.400 114.921 114.554 -0.055 0.000 2.906 138 T HA 0.576 4.926 4.350 0.000 0.000 0.302 138 T C -0.869 173.784 174.700 -0.078 0.000 1.002 138 T CA -0.355 61.784 62.100 0.066 0.000 0.988 138 T CB 1.195 70.076 68.868 0.022 0.000 0.972 138 T HN 0.260 nan 8.240 nan 0.000 0.447 139 Y N 1.194 121.604 120.300 0.184 0.000 2.457 139 Y HA 0.652 5.202 4.550 0.000 0.000 0.333 139 Y C 0.189 176.134 175.900 0.076 0.000 1.119 139 Y CA -0.920 57.202 58.100 0.037 0.000 1.143 139 Y CB 1.626 40.018 38.460 -0.113 0.000 1.230 139 Y HN 0.414 nan 8.280 nan 0.000 0.469 140 V N 4.122 124.083 119.914 0.078 0.000 2.459 140 V HA 0.507 4.627 4.120 0.000 0.000 0.295 140 V C -1.755 174.342 176.094 0.005 0.000 1.029 140 V CA -0.743 61.618 62.300 0.101 0.000 0.874 140 V CB 0.743 32.587 31.823 0.036 0.000 0.985 140 V HN 0.633 nan 8.190 nan 0.000 0.438 141 Y N 4.871 125.286 120.300 0.192 0.000 2.335 141 Y HA 0.393 4.943 4.550 0.000 0.000 0.338 141 Y C 1.133 177.109 175.900 0.127 0.000 0.977 141 Y CA -0.448 57.748 58.100 0.159 0.000 1.114 141 Y CB 1.594 40.109 38.460 0.093 0.000 1.182 141 Y HN 0.763 nan 8.280 nan 0.000 0.463 142 N N 1.545 120.433 118.700 0.314 0.000 2.149 142 N HA -0.255 4.485 4.740 0.000 0.000 0.188 142 N C 1.897 177.538 175.510 0.218 0.000 1.019 142 N CA 1.990 55.189 53.050 0.247 0.000 0.857 142 N CB -0.122 38.476 38.487 0.186 0.000 0.997 142 N HN 0.818 nan 8.380 nan 0.000 0.426 143 H N -0.634 118.548 119.070 0.187 0.000 2.521 143 H HA 0.002 4.558 4.556 0.000 0.000 0.286 143 H C 1.676 177.082 175.328 0.130 0.000 1.034 143 H CA 0.828 56.953 56.048 0.130 0.000 1.278 143 H CB -0.273 29.547 29.762 0.096 0.000 1.386 143 H HN 0.327 nan 8.280 nan 0.000 0.567 144 L N 0.631 121.654 121.223 -0.333 0.000 2.316 144 L HA 0.111 4.451 4.340 0.000 0.000 0.207 144 L C 0.290 177.171 176.870 0.018 0.000 1.070 144 L CA 0.800 55.530 54.840 -0.184 0.000 0.820 144 L CB 0.415 42.352 42.059 -0.203 0.000 0.992 144 L HN 0.118 nan 8.230 nan 0.000 0.466 145 T N 0.904 115.524 114.554 0.110 0.000 3.226 145 T HA 0.291 4.641 4.350 0.000 0.000 0.378 145 T C -2.522 172.385 174.700 0.346 0.000 1.380 145 T CA -1.116 61.115 62.100 0.219 0.000 1.396 145 T CB 1.230 70.218 68.868 0.200 0.000 1.044 145 T HN -0.198 nan 8.240 nan 0.000 0.586 146 P HA 0.056 nan 4.420 nan 0.000 0.261 146 P C 1.210 178.541 177.300 0.051 0.000 1.173 146 P CA -0.049 63.132 63.100 0.135 0.000 0.760 146 P CB 0.527 32.274 31.700 0.078 0.000 0.783 147 L N 3.712 124.860 121.223 -0.125 0.000 2.187 147 L HA -0.200 4.140 4.340 0.000 0.000 0.213 147 L C 2.424 178.927 176.870 -0.611 0.000 1.100 147 L CA 1.697 56.144 54.840 -0.655 0.000 0.765 147 L CB -0.815 40.953 42.059 -0.486 0.000 0.904 147 L HN 0.529 nan 8.230 nan 0.000 0.437 148 R N 0.024 120.360 120.500 -0.274 0.000 2.159 148 R HA -0.166 4.174 4.340 0.000 0.000 0.237 148 R C 0.980 177.189 176.300 -0.153 0.000 1.131 148 R CA 1.702 57.691 56.100 -0.186 0.000 0.982 148 R CB -0.480 29.766 30.300 -0.090 0.000 0.868 148 R HN 0.342 nan 8.270 nan 0.000 0.453 149 D N -0.374 119.959 120.400 -0.112 0.000 2.340 149 D HA -0.032 4.608 4.640 0.000 0.000 0.220 149 D C 1.035 177.422 176.300 0.145 0.000 1.039 149 D CA 0.707 54.729 54.000 0.038 0.000 0.866 149 D CB 0.127 41.014 40.800 0.146 0.000 0.913 149 D HN 0.669 nan 8.370 nan 0.000 0.523 150 W N -0.638 120.679 121.300 0.028 0.000 1.607 150 W HA 0.445 5.105 4.660 0.000 0.000 0.182 150 W C -0.296 176.254 176.519 0.052 0.000 0.797 150 W CA -0.467 56.899 57.345 0.035 0.000 0.869 150 W CB -0.158 29.323 29.460 0.035 0.000 0.804 150 W HN -0.178 nan 8.180 nan 0.000 0.549 151 A N 3.316 125.746 122.820 -0.649 0.000 2.371 151 A HA 0.284 4.604 4.320 0.000 0.000 0.257 151 A C 0.007 177.517 177.584 -0.125 0.000 1.089 151 A CA -0.089 51.641 52.037 -0.511 0.000 0.794 151 A CB 0.039 18.484 19.000 -0.926 0.000 1.029 151 A HN 0.345 nan 8.150 nan 0.000 0.488 152 H N 1.803 120.842 119.070 -0.053 0.000 2.707 152 H HA 0.073 4.629 4.556 0.000 0.000 0.359 152 H C 0.655 175.933 175.328 -0.084 0.000 1.113 152 H CA 0.010 56.044 56.048 -0.024 0.000 1.422 152 H CB 0.701 30.494 29.762 0.051 0.000 1.443 152 H HN 0.759 nan 8.280 nan 0.000 0.591 153 N N 2.579 121.038 118.700 -0.402 0.000 2.334 153 N HA -0.115 4.625 4.740 0.000 0.000 0.187 153 N C 1.503 176.965 175.510 -0.081 0.000 1.016 153 N CA 1.262 54.172 53.050 -0.233 0.000 0.879 153 N CB -0.115 38.191 38.487 -0.303 0.000 0.965 153 N HN 0.734 nan 8.380 nan 0.000 0.438 154 G N -0.216 108.655 108.800 0.118 0.000 3.088 154 G HA2 0.042 4.002 3.960 0.000 0.000 0.217 154 G HA3 0.042 4.002 3.960 0.000 0.000 0.217 154 G C 1.478 176.421 174.900 0.071 0.000 1.159 154 G CA -0.260 44.780 45.100 -0.100 0.000 0.760 154 G HN 0.123 nan 8.290 nan 0.000 0.550 155 L N 0.912 122.237 121.223 0.169 0.000 1.994 155 L HA 0.118 4.458 4.340 0.000 0.000 0.208 155 L C 2.709 179.681 176.870 0.170 0.000 1.071 155 L CA 1.740 56.709 54.840 0.216 0.000 0.745 155 L CB -0.337 41.830 42.059 0.180 0.000 0.892 155 L HN 0.163 nan 8.230 nan 0.000 0.431 156 R N 0.308 120.840 120.500 0.053 0.000 2.154 156 R HA -0.196 4.144 4.340 0.000 0.000 0.248 156 R C 1.836 178.162 176.300 0.042 0.000 1.155 156 R CA 1.914 58.024 56.100 0.016 0.000 0.979 156 R CB -0.921 29.360 30.300 -0.031 0.000 0.869 156 R HN 0.523 nan 8.270 nan 0.000 0.452 157 D N -0.441 119.996 120.400 0.062 0.000 2.224 157 D HA -0.084 4.557 4.640 0.000 0.000 0.205 157 D C 1.658 178.040 176.300 0.136 0.000 0.965 157 D CA 0.978 55.022 54.000 0.073 0.000 0.852 157 D CB 0.095 40.926 40.800 0.051 0.000 0.947 157 D HN 0.317 nan 8.370 nan 0.000 0.494 158 L N 0.437 121.795 121.223 0.224 0.000 2.341 158 L HA 0.114 4.455 4.340 0.000 0.000 0.214 158 L C 1.241 178.331 176.870 0.368 0.000 1.115 158 L CA -0.068 54.985 54.840 0.354 0.000 0.820 158 L CB -0.125 42.219 42.059 0.475 0.000 0.944 158 L HN -0.143 nan 8.230 nan 0.000 0.452 159 A N 0.220 123.113 122.820 0.121 0.000 2.340 159 A HA 0.350 4.670 4.320 0.000 0.000 0.268 159 A C 0.881 178.400 177.584 -0.107 0.000 1.100 159 A CA -0.139 51.754 52.037 -0.240 0.000 0.803 159 A CB 0.818 19.626 19.000 -0.320 0.000 1.043 159 A HN 0.111 nan 8.150 nan 0.000 0.488 160 V N -1.363 118.467 119.914 -0.141 0.000 3.621 160 V HA 0.632 4.752 4.120 0.000 0.000 0.285 160 V C 0.449 176.501 176.094 -0.069 0.000 1.346 160 V CA 0.652 62.917 62.300 -0.058 0.000 1.104 160 V CB -1.302 30.509 31.823 -0.021 0.000 0.913 160 V HN 1.932 nan 8.190 nan 0.000 0.432 161 A N -0.058 122.695 122.820 -0.113 0.000 2.569 161 A HA 0.634 4.954 4.320 0.000 0.000 0.292 161 A C -0.365 177.161 177.584 -0.096 0.000 1.032 161 A CA 0.193 52.183 52.037 -0.078 0.000 0.669 161 A CB 1.159 20.124 19.000 -0.060 0.000 1.290 161 A HN 1.203 nan 8.150 nan 0.000 0.422 162 V N -2.406 117.487 119.914 -0.035 0.000 3.330 162 V HA 0.531 4.652 4.120 0.000 0.000 0.309 162 V C -0.224 175.906 176.094 0.060 0.000 1.481 162 V CA 0.217 62.518 62.300 0.001 0.000 1.068 162 V CB 0.603 32.445 31.823 0.031 0.000 0.935 162 V HN 0.566 nan 8.190 nan 0.000 0.453 163 E N 3.196 123.428 120.200 0.053 0.000 3.568 163 E HA 0.440 4.790 4.350 0.000 0.000 0.213 163 E C -2.548 174.087 176.600 0.059 0.000 1.197 163 E CA -0.945 55.550 56.400 0.159 0.000 1.126 163 E CB 1.431 31.242 29.700 0.185 0.000 1.285 163 E HN 0.604 nan 8.360 nan 0.000 0.418 164 P HA 0.305 nan 4.420 nan 0.000 0.287 164 P C 0.107 177.323 177.300 -0.141 0.000 1.296 164 P CA -0.693 62.190 63.100 -0.362 0.000 0.811 164 P CB 1.262 32.501 31.700 -0.770 0.000 1.211 165 V N 1.131 120.992 119.914 -0.089 0.000 2.421 165 V HA 0.164 4.285 4.120 0.000 0.000 0.271 165 V C 0.732 176.708 176.094 -0.196 0.000 1.031 165 V CA 0.206 62.433 62.300 -0.122 0.000 1.032 165 V CB -0.065 31.761 31.823 0.005 0.000 1.009 165 V HN 0.390 nan 8.190 nan 0.000 0.477 166 V N 2.385 122.091 119.914 -0.348 0.000 3.040 166 V HA 0.645 4.765 4.120 0.000 0.000 0.312 166 V C -0.324 175.422 176.094 -0.579 0.000 1.115 166 V CA -0.698 61.439 62.300 -0.272 0.000 0.998 166 V CB 2.126 33.935 31.823 -0.023 0.000 1.042 166 V HN 0.446 nan 8.190 nan 0.000 0.433 167 F N 0.203 120.193 119.950 0.068 0.000 2.688 167 F HA 0.570 5.098 4.527 0.000 0.000 0.310 167 F C 0.932 176.761 175.800 0.048 0.000 1.098 167 F CA -0.088 57.948 58.000 0.060 0.000 1.228 167 F CB 0.654 39.690 39.000 0.059 0.000 1.042 167 F HN 0.570 nan 8.300 nan 0.000 0.557 168 S N -0.784 115.004 115.700 0.147 0.000 2.671 168 S HA 0.400 4.870 4.470 0.000 0.000 0.277 168 S C -0.709 173.927 174.600 0.059 0.000 1.165 168 S CA -1.019 57.243 58.200 0.103 0.000 0.822 168 S CB 2.060 65.325 63.200 0.108 0.000 1.150 168 S HN 0.095 nan 8.310 nan 0.000 0.479 169 R N 1.396 121.924 120.500 0.046 0.000 2.484 169 R HA 0.261 4.601 4.340 0.000 0.000 0.293 169 R C -0.768 175.549 176.300 0.028 0.000 1.023 169 R CA 0.574 56.692 56.100 0.029 0.000 1.037 169 R CB 0.087 30.402 30.300 0.025 0.000 0.951 169 R HN 0.660 nan 8.270 nan 0.000 0.418 170 M N 4.633 124.242 119.600 0.015 0.000 2.326 170 M HA 0.228 4.708 4.480 0.000 0.000 0.292 170 M C -0.933 175.365 176.300 -0.004 0.000 1.081 170 M CA -0.664 54.641 55.300 0.008 0.000 0.919 170 M CB 1.888 34.489 32.600 0.002 0.000 1.634 170 M HN 0.683 nan 8.290 nan 0.000 0.451 171 E N 2.519 122.716 120.200 -0.006 0.000 2.349 171 E HA 0.346 4.697 4.350 0.000 0.000 0.265 171 E C -1.205 175.385 176.600 -0.017 0.000 1.064 171 E CA -0.587 55.808 56.400 -0.008 0.000 0.886 171 E CB 0.959 30.656 29.700 -0.004 0.000 1.036 171 E HN 0.527 nan 8.360 nan 0.000 0.413 172 T N 2.806 117.352 114.554 -0.013 0.000 2.756 172 T HA 0.280 4.630 4.350 0.000 0.000 0.290 172 T C -0.503 174.191 174.700 -0.010 0.000 0.985 172 T CA -0.744 61.347 62.100 -0.015 0.000 0.955 172 T CB 0.704 69.566 68.868 -0.011 0.000 0.930 172 T HN 0.316 nan 8.240 nan 0.000 0.451 173 K N 2.762 123.155 120.400 -0.012 0.000 2.203 173 K HA 0.607 4.928 4.320 0.000 0.000 0.251 173 K C -0.804 175.796 176.600 0.000 0.000 0.944 173 K CA -0.856 55.428 56.287 -0.005 0.000 0.829 173 K CB 2.069 34.564 32.500 -0.008 0.000 1.125 173 K HN 0.396 nan 8.250 nan 0.000 0.430 174 L N 4.776 126.004 121.223 0.008 0.000 2.287 174 L HA 0.550 4.890 4.340 0.000 0.000 0.287 174 L C -0.254 176.633 176.870 0.028 0.000 1.022 174 L CA -0.883 53.967 54.840 0.015 0.000 0.814 174 L CB 0.607 42.674 42.059 0.014 0.000 1.217 174 L HN 0.611 nan 8.230 nan 0.000 0.420 175 I N -0.261 120.333 120.570 0.040 0.000 2.785 175 I HA 0.646 4.816 4.170 0.000 0.000 0.302 175 I C -0.522 175.651 176.117 0.092 0.000 1.069 175 I CA -0.297 61.045 61.300 0.070 0.000 1.045 175 I CB 2.641 40.688 38.000 0.079 0.000 1.236 175 I HN 0.278 nan 8.210 nan 0.000 0.429 176 T N 4.203 118.828 114.554 0.118 0.000 3.064 176 T HA 0.325 4.675 4.350 0.000 0.000 0.367 176 T C -1.663 173.136 174.700 0.165 0.000 1.202 176 T CA 0.029 62.193 62.100 0.106 0.000 1.133 176 T CB -0.018 68.881 68.868 0.053 0.000 1.074 176 T HN 0.672 nan 8.240 nan 0.000 0.519 177 W N 2.623 123.926 121.300 0.006 0.000 2.715 177 W HA 0.658 5.318 4.660 0.000 0.000 0.331 177 W C -0.195 176.332 176.519 0.014 0.000 1.031 177 W CA -0.270 57.081 57.345 0.011 0.000 1.237 177 W CB 1.350 30.818 29.460 0.013 0.000 1.378 177 W HN 0.753 nan 8.180 nan 0.000 0.454 178 G N 1.486 109.968 108.800 -0.531 0.000 2.788 178 G HA2 0.491 4.451 3.960 0.000 0.000 0.293 178 G HA3 0.491 4.451 3.960 0.000 0.000 0.293 178 G C 0.125 174.574 174.900 -0.752 0.000 1.392 178 G CA -0.163 44.679 45.100 -0.430 0.000 0.810 178 G HN 0.806 nan 8.290 nan 0.000 0.508 179 A N -0.527 122.058 122.820 -0.393 0.000 1.933 179 A HA 0.009 4.329 4.320 0.000 0.000 0.218 179 A C 1.654 179.074 177.584 -0.274 0.000 1.175 179 A CA 2.196 54.050 52.037 -0.305 0.000 0.628 179 A CB -0.446 18.479 19.000 -0.125 0.000 0.814 179 A HN 0.579 nan 8.150 nan 0.000 0.444 180 D N -1.161 119.101 120.400 -0.231 0.000 2.348 180 D HA -0.044 4.597 4.640 0.000 0.000 0.216 180 D C 0.991 177.173 176.300 -0.197 0.000 0.970 180 D CA 1.497 55.394 54.000 -0.172 0.000 0.889 180 D CB 0.072 40.799 40.800 -0.123 0.000 0.912 180 D HN 0.444 nan 8.370 nan 0.000 0.524 181 T N 0.011 114.376 114.554 -0.315 0.000 2.971 181 T HA 0.227 4.577 4.350 0.000 0.000 0.252 181 T C 0.852 175.340 174.700 -0.354 0.000 1.022 181 T CA -0.217 61.706 62.100 -0.296 0.000 0.980 181 T CB 0.789 69.486 68.868 -0.286 0.000 1.044 181 T HN 0.082 nan 8.240 nan 0.000 0.501 182 A N 1.561 124.049 122.820 -0.553 0.000 2.555 182 A HA 0.621 4.941 4.320 0.000 0.000 0.233 182 A C 0.446 177.996 177.584 -0.057 0.000 1.060 182 A CA 0.280 52.105 52.037 -0.353 0.000 0.759 182 A CB -0.190 18.611 19.000 -0.331 0.000 0.995 182 A HN 0.651 nan 8.150 nan 0.000 0.506 183 A N 0.648 123.522 122.820 0.090 0.000 2.601 183 A HA 0.545 4.865 4.320 0.000 0.000 0.291 183 A C -0.358 177.291 177.584 0.108 0.000 1.075 183 A CA -0.387 51.696 52.037 0.077 0.000 0.671 183 A CB 0.194 19.224 19.000 0.049 0.000 1.277 183 A HN 1.251 nan 8.150 nan 0.000 0.417 184 C N 0.463 119.809 119.300 0.076 0.000 2.657 184 C HA 0.522 4.982 4.460 0.000 0.000 0.420 184 C C 1.790 176.822 174.990 0.070 0.000 1.323 184 C CA 1.745 60.805 59.018 0.069 0.000 1.894 184 C CB -0.226 27.543 27.740 0.049 0.000 2.681 184 C HN 2.289 nan 8.230 nan 0.000 0.613 185 G N 2.453 111.293 108.800 0.067 0.000 2.307 185 G HA2 -0.140 3.820 3.960 0.000 0.000 0.210 185 G HA3 -0.140 3.820 3.960 0.000 0.000 0.210 185 G C -0.348 174.596 174.900 0.073 0.000 1.005 185 G CA -0.073 45.063 45.100 0.061 0.000 0.634 185 G HN 0.675 nan 8.290 nan 0.000 0.496 186 D N 0.812 121.279 120.400 0.111 0.000 2.302 186 D HA 0.595 5.235 4.640 0.000 0.000 0.248 186 D C 0.397 176.738 176.300 0.069 0.000 1.094 186 D CA 0.392 54.465 54.000 0.122 0.000 0.897 186 D CB 1.427 42.387 40.800 0.267 0.000 1.200 186 D HN 0.364 nan 8.370 nan 0.000 0.429 187 I N 2.519 123.098 120.570 0.015 0.000 2.468 187 I HA 0.303 4.474 4.170 0.000 0.000 0.285 187 I C -0.272 175.813 176.117 -0.053 0.000 1.039 187 I CA -0.573 60.726 61.300 -0.001 0.000 1.074 187 I CB 1.652 39.653 38.000 0.002 0.000 1.228 187 I HN 0.071 nan 8.210 nan 0.000 0.436 188 I N 5.788 126.332 120.570 -0.042 0.000 2.330 188 I HA 0.259 4.429 4.170 0.000 0.000 0.289 188 I C 0.260 176.395 176.117 0.029 0.000 1.001 188 I CA -0.467 60.781 61.300 -0.087 0.000 1.193 188 I CB 0.888 38.798 38.000 -0.150 0.000 1.345 188 I HN 0.705 nan 8.210 nan 0.000 0.461 189 N N 5.222 123.873 118.700 -0.082 0.000 2.707 189 N HA -0.245 4.495 4.740 0.000 0.000 0.253 189 N C 0.986 176.507 175.510 0.017 0.000 0.998 189 N CA 0.500 53.478 53.050 -0.119 0.000 0.751 189 N CB -0.529 37.709 38.487 -0.416 0.000 0.920 189 N HN 1.172 nan 8.380 nan 0.000 0.539 190 G N -1.239 107.579 108.800 0.029 0.000 2.241 190 G HA2 -0.309 3.651 3.960 0.000 0.000 0.244 190 G HA3 -0.309 3.651 3.960 0.000 0.000 0.244 190 G C 0.025 174.960 174.900 0.058 0.000 0.998 190 G CA 0.372 45.500 45.100 0.047 0.000 0.621 190 G HN 0.334 nan 8.290 nan 0.000 0.519 191 L N 1.665 122.941 121.223 0.088 0.000 2.322 191 L HA 0.515 4.855 4.340 0.000 0.000 0.281 191 L C -2.307 174.576 176.870 0.022 0.000 1.014 191 L CA -2.394 52.465 54.840 0.031 0.000 0.815 191 L CB 2.139 44.175 42.059 -0.038 0.000 1.247 191 L HN -0.138 nan 8.230 nan 0.000 0.421 192 P HA 0.079 nan 4.420 nan 0.000 0.271 192 P C -0.553 176.767 177.300 0.033 0.000 1.216 192 P CA -0.290 62.823 63.100 0.022 0.000 0.771 192 P CB 0.827 32.534 31.700 0.013 0.000 0.864 193 V N 2.912 122.870 119.914 0.073 0.000 2.555 193 V HA 0.135 4.255 4.120 0.000 0.000 0.286 193 V C 1.329 177.468 176.094 0.076 0.000 1.044 193 V CA 1.026 63.393 62.300 0.111 0.000 1.026 193 V CB 0.723 32.669 31.823 0.205 0.000 0.981 193 V HN 0.811 nan 8.190 nan 0.000 0.480 194 S N 2.584 118.319 115.700 0.057 0.000 2.727 194 S HA 0.659 5.129 4.470 0.000 0.000 0.249 194 S C 0.329 174.965 174.600 0.060 0.000 1.079 194 S CA 0.394 58.616 58.200 0.037 0.000 0.912 194 S CB 0.717 63.911 63.200 -0.010 0.000 0.861 194 S HN 1.229 nan 8.310 nan 0.000 0.484 195 A N 0.919 123.797 122.820 0.096 0.000 2.581 195 A HA 0.849 5.169 4.320 0.000 0.000 0.290 195 A C -1.399 176.367 177.584 0.303 0.000 1.119 195 A CA -0.911 51.235 52.037 0.183 0.000 0.670 195 A CB 1.251 20.376 19.000 0.210 0.000 1.280 195 A HN 0.388 nan 8.150 nan 0.000 0.425 196 R N 0.062 120.769 120.500 0.345 0.000 2.651 196 R HA 0.724 5.064 4.340 0.000 0.000 0.278 196 R C -1.352 174.981 176.300 0.055 0.000 1.010 196 R CA -0.562 55.694 56.100 0.260 0.000 0.896 196 R CB 1.769 32.121 30.300 0.087 0.000 1.211 196 R HN 0.803 nan 8.270 nan 0.000 0.456 197 R N 3.077 123.419 120.500 -0.264 0.000 2.625 197 R HA 0.301 4.641 4.340 0.000 0.000 0.286 197 R C -0.026 176.032 176.300 -0.403 0.000 1.406 197 R CA 0.618 56.319 56.100 -0.664 0.000 1.052 197 R CB 1.071 30.273 30.300 -1.831 0.000 1.203 197 R HN 0.983 nan 8.270 nan 0.000 0.502 198 G N 2.543 111.200 108.800 -0.239 0.000 2.595 198 G HA2 -0.353 3.607 3.960 0.000 0.000 0.297 198 G HA3 -0.353 3.607 3.960 0.000 0.000 0.297 198 G C 0.310 175.147 174.900 -0.104 0.000 1.181 198 G CA 0.263 45.269 45.100 -0.157 0.000 0.963 198 G HN 0.522 nan 8.290 nan 0.000 0.541 199 Q N 1.827 121.580 119.800 -0.078 0.000 2.247 199 Q HA 0.281 4.621 4.340 0.000 0.000 0.211 199 Q C 0.749 176.752 176.000 0.005 0.000 0.861 199 Q CA 0.567 56.348 55.803 -0.038 0.000 0.949 199 Q CB 0.828 29.551 28.738 -0.024 0.000 1.115 199 Q HN 0.792 nan 8.270 nan 0.000 0.507 200 E N 1.304 121.511 120.200 0.012 0.000 2.242 200 E HA 0.536 4.886 4.350 0.000 0.000 0.275 200 E C -0.114 176.625 176.600 0.232 0.000 1.002 200 E CA -0.610 55.868 56.400 0.130 0.000 0.841 200 E CB 1.804 31.611 29.700 0.178 0.000 1.109 200 E HN 0.115 nan 8.360 nan 0.000 0.394 201 I N -0.739 120.015 120.570 0.306 0.000 2.608 201 I HA 0.460 4.631 4.170 0.000 0.000 0.295 201 I C -1.251 175.045 176.117 0.299 0.000 1.049 201 I CA -1.321 60.179 61.300 0.334 0.000 1.063 201 I CB 1.253 39.408 38.000 0.259 0.000 1.248 201 I HN 0.304 nan 8.210 nan 0.000 0.424 202 L N 5.808 127.155 121.223 0.207 0.000 2.292 202 L HA 0.556 4.896 4.340 0.000 0.000 0.284 202 L C -1.003 175.846 176.870 -0.035 0.000 1.065 202 L CA -0.149 54.635 54.840 -0.093 0.000 0.806 202 L CB 1.207 43.044 42.059 -0.370 0.000 1.175 202 L HN 0.577 nan 8.230 nan 0.000 0.431 203 L N 4.669 125.840 121.223 -0.085 0.000 2.329 203 L HA 0.910 5.250 4.340 0.000 0.000 0.279 203 L C 0.403 177.202 176.870 -0.118 0.000 1.014 203 L CA 0.346 55.141 54.840 -0.075 0.000 0.814 203 L CB 1.238 43.224 42.059 -0.122 0.000 1.257 203 L HN 0.817 nan 8.230 nan 0.000 0.424 204 G N 3.676 112.427 108.800 -0.081 0.000 2.728 204 G HA2 -0.113 3.847 3.960 0.000 0.000 0.294 204 G HA3 -0.113 3.847 3.960 0.000 0.000 0.294 204 G C -2.882 171.967 174.900 -0.085 0.000 1.342 204 G CA -1.230 43.820 45.100 -0.083 0.000 0.866 204 G HN 0.461 nan 8.290 nan 0.000 0.534 205 P HA 0.356 nan 4.420 nan 0.000 0.261 205 P C 0.525 177.759 177.300 -0.109 0.000 1.173 205 P CA 1.196 64.251 63.100 -0.074 0.000 0.760 205 P CB 0.738 32.400 31.700 -0.063 0.000 0.783 206 A N 2.590 125.355 122.820 -0.092 0.000 2.430 206 A HA 0.134 4.455 4.320 0.000 0.000 0.243 206 A C 0.083 177.618 177.584 -0.082 0.000 1.254 206 A CA -0.075 51.890 52.037 -0.120 0.000 0.914 206 A CB -0.551 18.404 19.000 -0.075 0.000 0.998 206 A HN 0.442 nan 8.150 nan 0.000 0.515 207 D N 0.301 120.665 120.400 -0.060 0.000 2.531 207 D HA 0.373 5.013 4.640 0.000 0.000 0.239 207 D C 1.347 177.624 176.300 -0.038 0.000 1.144 207 D CA 1.917 55.895 54.000 -0.037 0.000 0.869 207 D CB 0.329 41.111 40.800 -0.030 0.000 1.160 207 D HN 0.449 nan 8.370 nan 0.000 0.484 208 G N 2.584 111.375 108.800 -0.015 0.000 2.162 208 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 208 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 208 G C 0.972 175.875 174.900 0.006 0.000 0.976 208 G CA 0.160 45.258 45.100 -0.003 0.000 0.655 208 G HN 0.418 nan 8.290 nan 0.000 0.533 209 M N -0.098 119.499 119.600 -0.005 0.000 2.510 209 M HA 0.208 4.688 4.480 0.000 0.000 0.256 209 M C 2.496 178.910 176.300 0.191 0.000 1.132 209 M CA 0.683 55.996 55.300 0.023 0.000 1.105 209 M CB -0.284 32.191 32.600 -0.209 0.000 1.375 209 M HN 0.150 nan 8.290 nan 0.000 0.477 210 V N 0.800 120.793 119.914 0.132 0.000 2.594 210 V HA -0.179 3.941 4.120 0.000 0.000 0.253 210 V C 2.193 178.358 176.094 0.118 0.000 1.069 210 V CA 1.955 64.339 62.300 0.140 0.000 1.082 210 V CB -1.035 30.838 31.823 0.084 0.000 0.680 210 V HN 0.573 nan 8.190 nan 0.000 0.469 211 S N -1.028 114.732 115.700 0.099 0.000 2.650 211 S HA 0.097 4.567 4.470 0.000 0.000 0.219 211 S C 1.157 175.814 174.600 0.096 0.000 0.960 211 S CA 0.170 58.415 58.200 0.076 0.000 0.925 211 S CB -0.209 63.022 63.200 0.053 0.000 0.775 211 S HN 0.651 nan 8.310 nan 0.000 0.525 212 K N 0.262 120.761 120.400 0.165 0.000 2.501 212 K HA 0.350 4.671 4.320 0.000 0.000 0.204 212 K C 0.801 177.497 176.600 0.161 0.000 1.067 212 K CA 0.244 56.649 56.287 0.198 0.000 1.060 212 K CB 0.830 33.505 32.500 0.292 0.000 0.873 212 K HN 0.410 nan 8.250 nan 0.000 0.540 213 G N 1.097 109.950 108.800 0.088 0.000 2.144 213 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 213 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 213 G C -0.672 174.111 174.900 -0.194 0.000 0.988 213 G CA -0.490 44.559 45.100 -0.085 0.000 0.659 213 G HN 0.183 nan 8.290 nan 0.000 0.522 214 W N 0.676 121.976 121.300 0.000 0.000 2.417 214 W HA 0.729 5.389 4.660 0.000 0.000 0.317 214 W C 0.771 177.290 176.519 -0.000 0.000 1.121 214 W CA -0.985 56.361 57.345 0.001 0.000 1.208 214 W CB 0.852 30.314 29.460 0.003 0.000 1.253 214 W HN 0.149 nan 8.180 nan 0.000 0.533 215 R N 4.001 124.617 120.500 0.193 0.000 2.229 215 R HA 0.434 4.774 4.340 0.000 0.000 0.328 215 R C -0.511 175.868 176.300 0.132 0.000 1.009 215 R CA -0.606 55.563 56.100 0.116 0.000 0.864 215 R CB 0.492 30.821 30.300 0.048 0.000 1.085 215 R HN 0.608 nan 8.270 nan 0.000 0.453 216 L N 5.681 126.963 121.223 0.099 0.000 2.453 216 L HA 0.158 4.498 4.340 0.000 0.000 0.272 216 L C 0.429 177.336 176.870 0.062 0.000 1.182 216 L CA -0.020 54.867 54.840 0.079 0.000 0.858 216 L CB 0.376 42.469 42.059 0.055 0.000 1.120 216 L HN 0.506 nan 8.230 nan 0.000 0.474 217 L N 0.000 121.260 121.223 0.062 0.000 2.949 217 L HA 0.000 4.340 4.340 0.000 0.000 0.249 217 L CA 0.000 54.869 54.840 0.048 0.000 0.813 217 L CB 0.000 42.093 42.059 0.056 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502