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 2oh8_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDWL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.296 176.300 -0.006 0.000 1.140 0 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 0 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 1 V N 3.518 123.423 119.914 -0.015 0.000 2.623 1 V HA 0.520 4.638 4.120 -0.003 0.000 0.304 1 V C -0.921 175.154 176.094 -0.032 0.000 1.054 1 V CA -0.707 61.596 62.300 0.006 0.000 0.882 1 V CB 2.029 33.861 31.823 0.014 0.000 1.002 1 V HN 0.669 nan 8.190 nan 0.000 0.424 2 L N 3.662 124.852 121.223 -0.056 0.000 2.375 2 L HA 0.586 4.924 4.340 -0.003 0.000 0.271 2 L C 0.931 177.747 176.870 -0.089 0.000 1.107 2 L CA 0.650 55.335 54.840 -0.258 0.000 0.806 2 L CB 1.826 43.350 42.059 -0.892 0.000 1.146 2 L HN 0.912 nan 8.230 nan 0.000 0.447 3 S N 0.409 116.048 115.700 -0.102 0.000 2.645 3 S HA 0.176 4.644 4.470 -0.003 0.000 0.266 3 S C 0.926 175.588 174.600 0.103 0.000 1.258 3 S CA -0.285 57.925 58.200 0.016 0.000 0.990 3 S CB 0.994 64.187 63.200 -0.012 0.000 0.967 3 S HN 0.630 nan 8.310 nan 0.000 0.556 4 E N 1.501 121.802 120.200 0.169 0.000 2.110 4 E HA -0.017 4.331 4.350 -0.003 0.000 0.193 4 E C 1.995 178.691 176.600 0.160 0.000 0.988 4 E CA 1.844 58.382 56.400 0.230 0.000 0.804 4 E CB -1.154 28.632 29.700 0.143 0.000 0.745 4 E HN 0.851 nan 8.360 nan 0.000 0.458 5 G N 0.187 109.032 108.800 0.074 0.000 2.422 5 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.218 5 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.218 5 G C 1.432 176.341 174.900 0.015 0.000 1.146 5 G CA 0.888 46.012 45.100 0.039 0.000 0.769 5 G HN 0.371 nan 8.290 nan 0.000 0.547 6 E N -0.455 119.715 120.200 -0.050 0.000 2.072 6 E HA -0.102 4.246 4.350 -0.003 0.000 0.190 6 E C 2.206 178.729 176.600 -0.128 0.000 0.982 6 E CA 0.651 56.962 56.400 -0.149 0.000 0.803 6 E CB -0.201 29.326 29.700 -0.288 0.000 0.755 6 E HN 0.700 nan 8.360 nan 0.000 0.453 7 W N 1.454 122.764 121.300 0.017 0.000 2.342 7 W HA -0.180 4.478 4.660 -0.002 0.000 0.297 7 W C 2.508 179.053 176.519 0.042 0.000 1.213 7 W CA 0.346 57.705 57.345 0.023 0.000 1.251 7 W CB 0.037 29.507 29.460 0.017 0.000 1.136 7 W HN 0.069 nan 8.180 nan 0.000 0.526 8 Q N 0.241 120.194 119.800 0.255 0.000 2.124 8 Q HA -0.151 4.187 4.340 -0.003 0.000 0.202 8 Q C 2.211 178.318 176.000 0.178 0.000 0.977 8 Q CA 1.304 57.220 55.803 0.188 0.000 0.850 8 Q CB -0.917 27.892 28.738 0.117 0.000 0.901 8 Q HN 0.461 nan 8.270 nan 0.000 0.429 9 L N -0.355 120.945 121.223 0.128 0.000 2.056 9 L HA -0.151 4.187 4.340 -0.003 0.000 0.207 9 L C 2.436 179.429 176.870 0.205 0.000 1.078 9 L CA 0.689 55.608 54.840 0.133 0.000 0.749 9 L CB -0.510 41.580 42.059 0.051 0.000 0.901 9 L HN 0.022 nan 8.230 nan 0.000 0.433 10 V N 0.223 120.247 119.914 0.185 0.000 2.295 10 V HA -0.281 3.838 4.120 -0.003 0.000 0.246 10 V C 2.296 178.568 176.094 0.296 0.000 1.049 10 V CA 1.709 64.148 62.300 0.232 0.000 1.024 10 V CB -0.328 31.613 31.823 0.196 0.000 0.648 10 V HN 0.355 nan 8.190 nan 0.000 0.447 11 L N -0.802 120.595 121.223 0.291 0.000 2.291 11 L HA -0.107 4.232 4.340 -0.003 0.000 0.214 11 L C 2.476 179.506 176.870 0.267 0.000 1.120 11 L CA 1.209 56.216 54.840 0.278 0.000 0.799 11 L CB -0.716 41.471 42.059 0.213 0.000 0.925 11 L HN 0.449 nan 8.230 nan 0.000 0.446 12 H N -0.352 118.814 119.070 0.161 0.000 2.357 12 H HA -0.149 4.405 4.556 -0.003 0.000 0.301 12 H C 2.115 177.499 175.328 0.093 0.000 1.082 12 H CA 1.874 57.989 56.048 0.113 0.000 1.342 12 H CB 0.044 29.863 29.762 0.095 0.000 1.389 12 H HN 0.047 nan 8.280 nan 0.000 0.511 13 V N 0.248 120.223 119.914 0.102 0.000 2.591 13 V HA -0.132 3.987 4.120 -0.003 0.000 0.249 13 V C 2.082 178.102 176.094 -0.123 0.000 1.053 13 V CA 1.482 63.745 62.300 -0.062 0.000 1.068 13 V CB -0.569 31.334 31.823 0.132 0.000 0.689 13 V HN 0.691 nan 8.190 nan 0.000 0.462 14 W N 0.548 121.788 121.300 -0.100 0.000 2.374 14 W HA -0.180 4.479 4.660 -0.003 0.000 0.288 14 W C 2.262 178.692 176.519 -0.148 0.000 1.218 14 W CA 1.671 58.955 57.345 -0.102 0.000 1.245 14 W CB -0.250 29.206 29.460 -0.007 0.000 1.126 14 W HN 0.425 nan 8.180 nan 0.000 0.545 15 A N 0.706 123.509 122.820 -0.029 0.000 1.972 15 A HA -0.212 4.106 4.320 -0.003 0.000 0.219 15 A C 1.955 179.401 177.584 -0.230 0.000 1.169 15 A CA 1.565 53.544 52.037 -0.098 0.000 0.635 15 A CB -0.532 18.436 19.000 -0.053 0.000 0.810 15 A HN 0.065 nan 8.150 nan 0.000 0.446 16 K N -0.308 119.896 120.400 -0.326 0.000 2.103 16 K HA 0.026 4.344 4.320 -0.003 0.000 0.204 16 K C 1.944 178.299 176.600 -0.408 0.000 1.052 16 K CA 1.110 57.207 56.287 -0.317 0.000 0.945 16 K CB -1.084 31.184 32.500 -0.387 0.000 0.722 16 K HN 0.327 nan 8.250 nan 0.000 0.443 17 V N 2.076 121.560 119.914 -0.717 0.000 2.392 17 V HA -0.217 3.901 4.120 -0.003 0.000 0.249 17 V C 1.929 177.510 176.094 -0.854 0.000 1.059 17 V CA 1.717 63.339 62.300 -1.129 0.000 1.051 17 V CB -0.464 30.521 31.823 -1.396 0.000 0.658 17 V HN 0.388 nan 8.190 nan 0.000 0.455 18 E N -0.126 119.685 120.200 -0.647 0.000 2.472 18 E HA -0.074 4.274 4.350 -0.003 0.000 0.200 18 E C 2.089 178.556 176.600 -0.222 0.000 1.046 18 E CA 0.760 56.926 56.400 -0.390 0.000 0.871 18 E CB -0.168 29.384 29.700 -0.247 0.000 0.806 18 E HN 0.634 nan 8.360 nan 0.000 0.533 19 A N 1.132 123.836 122.820 -0.194 0.000 2.119 19 A HA -0.091 4.227 4.320 -0.003 0.000 0.216 19 A C 0.863 178.407 177.584 -0.067 0.000 1.152 19 A CA 0.743 52.722 52.037 -0.096 0.000 0.708 19 A CB 0.349 19.315 19.000 -0.058 0.000 0.805 19 A HN 0.069 nan 8.150 nan 0.000 0.460 20 D N -1.132 119.229 120.400 -0.066 0.000 2.517 20 D HA 0.326 4.965 4.640 -0.003 0.000 0.263 20 D C 0.649 176.932 176.300 -0.029 0.000 1.233 20 D CA -0.256 53.736 54.000 -0.013 0.000 0.849 20 D CB 0.509 41.332 40.800 0.038 0.000 1.261 20 D HN -0.133 nan 8.370 nan 0.000 0.516 21 V N 1.732 121.569 119.914 -0.128 0.000 2.358 21 V HA -0.143 3.975 4.120 -0.003 0.000 0.246 21 V C 2.501 178.483 176.094 -0.186 0.000 1.047 21 V CA 2.190 64.376 62.300 -0.191 0.000 1.035 21 V CB -0.540 31.197 31.823 -0.143 0.000 0.658 21 V HN 0.573 nan 8.190 nan 0.000 0.452 22 A N 0.374 123.113 122.820 -0.135 0.000 1.930 22 A HA -0.048 4.271 4.320 -0.003 0.000 0.217 22 A C 2.397 179.870 177.584 -0.185 0.000 1.175 22 A CA 1.829 53.783 52.037 -0.138 0.000 0.627 22 A CB -1.115 17.828 19.000 -0.094 0.000 0.815 22 A HN 0.519 nan 8.150 nan 0.000 0.443 23 G N -1.253 107.436 108.800 -0.185 0.000 2.402 23 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.216 23 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.216 23 G C 1.397 176.062 174.900 -0.392 0.000 1.162 23 G CA 1.256 46.205 45.100 -0.253 0.000 0.777 23 G HN 0.677 nan 8.290 nan 0.000 0.539 24 H N 0.070 118.855 119.070 -0.476 0.000 2.357 24 H HA 0.074 4.628 4.556 -0.003 0.000 0.301 24 H C 2.827 177.477 175.328 -1.130 0.000 1.082 24 H CA 1.248 56.816 56.048 -0.800 0.000 1.342 24 H CB -0.289 28.908 29.762 -0.942 0.000 1.389 24 H HN 0.347 nan 8.280 nan 0.000 0.511 25 G N 0.021 108.401 108.800 -0.701 0.000 2.418 25 G HA2 -0.327 3.632 3.960 -0.003 0.000 0.217 25 G HA3 -0.327 3.632 3.960 -0.003 0.000 0.217 25 G C 1.581 176.287 174.900 -0.322 0.000 1.158 25 G CA 0.858 45.644 45.100 -0.523 0.000 0.771 25 G HN 0.424 nan 8.290 nan 0.000 0.545 26 Q N 0.007 119.637 119.800 -0.284 0.000 2.046 26 Q HA -0.135 4.204 4.340 -0.003 0.000 0.200 26 Q C 2.061 177.943 176.000 -0.196 0.000 0.975 26 Q CA 1.642 57.318 55.803 -0.211 0.000 0.836 26 Q CB -0.143 28.486 28.738 -0.181 0.000 0.896 26 Q HN 0.319 nan 8.270 nan 0.000 0.428 27 D N -0.350 119.910 120.400 -0.233 0.000 2.123 27 D HA -0.182 4.457 4.640 -0.003 0.000 0.196 27 D C 1.488 177.796 176.300 0.013 0.000 0.992 27 D CA 0.954 54.870 54.000 -0.140 0.000 0.833 27 D CB -0.341 40.349 40.800 -0.184 0.000 0.954 27 D HN 0.426 nan 8.370 nan 0.000 0.455 28 W N 1.026 122.266 121.300 -0.099 0.000 2.355 28 W HA -0.005 4.654 4.660 -0.001 0.000 0.309 28 W C 2.418 178.812 176.519 -0.208 0.000 1.206 28 W CA 0.268 57.556 57.345 -0.095 0.000 1.284 28 W CB -1.243 28.188 29.460 -0.048 0.000 1.145 28 W HN 0.040 nan 8.180 nan 0.000 0.502 29 L N -0.572 120.606 121.223 -0.074 0.000 2.093 29 L HA -0.195 4.143 4.340 -0.003 0.000 0.208 29 L C 2.292 178.754 176.870 -0.680 0.000 1.085 29 L CA 1.084 55.622 54.840 -0.503 0.000 0.755 29 L CB -0.829 40.925 42.059 -0.508 0.000 0.904 29 L HN -0.106 nan 8.230 nan 0.000 0.435 30 I N -0.434 119.951 120.570 -0.308 0.000 2.226 30 I HA -0.282 3.887 4.170 -0.003 0.000 0.245 30 I C 2.787 178.832 176.117 -0.121 0.000 1.100 30 I CA 0.879 62.083 61.300 -0.161 0.000 1.374 30 I CB -0.227 37.722 38.000 -0.085 0.000 1.057 30 I HN 0.217 nan 8.210 nan 0.000 0.413 31 R N 1.436 121.880 120.500 -0.094 0.000 2.081 31 R HA -0.200 4.138 4.340 -0.003 0.000 0.235 31 R C 2.129 178.372 176.300 -0.096 0.000 1.131 31 R CA 1.627 57.680 56.100 -0.079 0.000 0.960 31 R CB -0.868 29.427 30.300 -0.009 0.000 0.856 31 R HN 0.276 nan 8.270 nan 0.000 0.436 32 L N -0.298 120.847 121.223 -0.132 0.000 2.012 32 L HA -0.077 4.262 4.340 -0.003 0.000 0.210 32 L C 1.808 178.694 176.870 0.027 0.000 1.073 32 L CA 1.832 56.629 54.840 -0.072 0.000 0.748 32 L CB -0.692 41.255 42.059 -0.186 0.000 0.891 32 L HN 0.143 nan 8.230 nan 0.000 0.431 33 F N 0.231 120.173 119.950 -0.013 0.000 2.234 33 F HA -0.114 4.411 4.527 -0.003 0.000 0.299 33 F C 2.562 178.315 175.800 -0.078 0.000 1.087 33 F CA 1.391 59.366 58.000 -0.042 0.000 1.340 33 F CB -1.115 37.842 39.000 -0.073 0.000 1.031 33 F HN 0.188 nan 8.300 nan 0.000 0.500 34 K N 0.051 120.499 120.400 0.079 0.000 2.031 34 K HA -0.091 4.227 4.320 -0.003 0.000 0.205 34 K C 2.160 178.685 176.600 -0.124 0.000 1.049 34 K CA 1.464 57.736 56.287 -0.025 0.000 0.939 34 K CB -0.094 32.373 32.500 -0.055 0.000 0.717 34 K HN 0.083 nan 8.250 nan 0.000 0.438 35 S N -0.302 115.273 115.700 -0.209 0.000 2.406 35 S HA -0.032 4.436 4.470 -0.003 0.000 0.228 35 S C 0.164 174.280 174.600 -0.807 0.000 1.020 35 S CA 0.558 58.473 58.200 -0.474 0.000 0.965 35 S CB -0.042 62.841 63.200 -0.528 0.000 0.798 35 S HN 0.358 nan 8.310 nan 0.000 0.488 36 H N -0.373 118.580 119.070 -0.195 0.000 2.429 36 H HA 0.251 4.805 4.556 -0.003 0.000 0.231 36 H C -2.427 172.847 175.328 -0.090 0.000 1.416 36 H CA -1.647 54.236 56.048 -0.274 0.000 1.443 36 H CB 0.816 30.227 29.762 -0.585 0.000 1.591 36 H HN 0.127 nan 8.280 nan 0.000 0.507 37 P HA -0.219 nan 4.420 nan 0.000 0.218 37 P C 1.755 179.084 177.300 0.048 0.000 1.146 37 P CA 1.245 64.365 63.100 0.033 0.000 0.813 37 P CB 0.405 32.103 31.700 -0.004 0.000 0.778 38 E N -0.271 119.962 120.200 0.056 0.000 2.265 38 E HA -0.164 4.185 4.350 -0.003 0.000 0.196 38 E C 1.418 178.057 176.600 0.065 0.000 0.996 38 E CA 1.941 58.394 56.400 0.089 0.000 0.832 38 E CB -1.568 28.227 29.700 0.158 0.000 0.756 38 E HN 0.329 nan 8.360 nan 0.000 0.491 39 T N -0.331 114.217 114.554 -0.011 0.000 2.915 39 T HA -0.095 4.254 4.350 -0.003 0.000 0.269 39 T C 1.949 176.842 174.700 0.322 0.000 1.071 39 T CA 0.807 62.925 62.100 0.031 0.000 1.132 39 T CB -0.343 68.590 68.868 0.107 0.000 0.878 39 T HN 0.104 nan 8.240 nan 0.000 0.479 40 L N 1.806 123.114 121.223 0.142 0.000 2.127 40 L HA -0.000 4.338 4.340 -0.003 0.000 0.211 40 L C 2.375 179.299 176.870 0.090 0.000 1.089 40 L CA 1.632 56.375 54.840 -0.161 0.000 0.757 40 L CB -0.894 40.887 42.059 -0.464 0.000 0.899 40 L HN 0.327 nan 8.230 nan 0.000 0.434 41 E N -0.741 119.526 120.200 0.112 0.000 2.267 41 E HA -0.209 4.139 4.350 -0.003 0.000 0.197 41 E C 1.657 178.347 176.600 0.149 0.000 0.998 41 E CA 0.646 57.118 56.400 0.120 0.000 0.830 41 E CB -0.035 29.738 29.700 0.122 0.000 0.751 41 E HN 0.421 nan 8.360 nan 0.000 0.491 42 K N 0.114 120.637 120.400 0.205 0.000 2.432 42 K HA 0.008 4.327 4.320 -0.003 0.000 0.196 42 K C 0.052 176.601 176.600 -0.085 0.000 1.038 42 K CA 0.394 56.724 56.287 0.072 0.000 0.986 42 K CB 0.068 32.609 32.500 0.069 0.000 0.782 42 K HN 0.046 nan 8.250 nan 0.000 0.485 43 F N 1.589 121.567 119.950 0.047 0.000 2.303 43 F HA 0.153 4.679 4.527 -0.003 0.000 0.368 43 F C 1.052 176.793 175.800 -0.097 0.000 1.105 43 F CA -0.763 57.221 58.000 -0.027 0.000 1.153 43 F CB 1.034 40.092 39.000 0.095 0.000 1.362 43 F HN -0.151 nan 8.300 nan 0.000 0.511 44 D N 1.224 121.633 120.400 0.015 0.000 2.221 44 D HA -0.170 4.468 4.640 -0.003 0.000 0.204 44 D C 2.277 178.541 176.300 -0.061 0.000 0.982 44 D CA 1.015 55.008 54.000 -0.012 0.000 0.857 44 D CB -0.021 40.757 40.800 -0.037 0.000 0.934 44 D HN 0.484 nan 8.370 nan 0.000 0.475 45 R N -0.538 119.833 120.500 -0.215 0.000 2.148 45 R HA -0.092 4.246 4.340 -0.003 0.000 0.227 45 R C 0.846 176.886 176.300 -0.433 0.000 1.103 45 R CA 0.987 56.815 56.100 -0.454 0.000 0.983 45 R CB 0.046 29.844 30.300 -0.838 0.000 0.874 45 R HN 0.107 nan 8.270 nan 0.000 0.451 46 F N -0.226 119.797 119.950 0.123 0.000 2.746 46 F HA 0.204 4.730 4.527 -0.003 0.000 0.320 46 F C 1.245 176.944 175.800 -0.170 0.000 1.097 46 F CA -0.419 57.551 58.000 -0.049 0.000 1.195 46 F CB 0.343 39.197 39.000 -0.245 0.000 1.056 46 F HN -0.055 nan 8.300 nan 0.000 0.562 47 K N 0.882 121.351 120.400 0.115 0.000 2.515 47 K HA -0.147 4.171 4.320 -0.003 0.000 0.196 47 K C 1.449 178.060 176.600 0.018 0.000 1.038 47 K CA 1.627 57.928 56.287 0.023 0.000 0.967 47 K CB -0.727 31.807 32.500 0.056 0.000 0.780 47 K HN 0.415 nan 8.250 nan 0.000 0.483 48 H N 0.878 119.950 119.070 0.004 0.000 2.535 48 H HA 0.140 4.694 4.556 -0.003 0.000 0.273 48 H C 0.471 175.799 175.328 0.001 0.000 0.983 48 H CA -0.290 55.760 56.048 0.002 0.000 1.238 48 H CB -0.506 29.261 29.762 0.009 0.000 1.412 48 H HN 0.082 nan 8.280 nan 0.000 0.562 49 L N 2.141 122.996 121.223 -0.614 0.000 2.513 49 L HA 0.027 4.365 4.340 -0.003 0.000 0.272 49 L C 1.193 177.954 176.870 -0.181 0.000 1.187 49 L CA 0.208 54.812 54.840 -0.393 0.000 0.895 49 L CB 0.793 42.631 42.059 -0.368 0.000 1.147 49 L HN 0.148 nan 8.230 nan 0.000 0.483 50 K N 0.904 121.242 120.400 -0.103 0.000 2.308 50 K HA 0.093 4.411 4.320 -0.003 0.000 0.197 50 K C 0.567 177.137 176.600 -0.049 0.000 1.049 50 K CA 0.515 56.767 56.287 -0.059 0.000 0.991 50 K CB 0.530 33.015 32.500 -0.026 0.000 0.836 50 K HN 0.809 nan 8.250 nan 0.000 0.500 51 T N -2.693 111.832 114.554 -0.048 0.000 2.887 51 T HA 0.192 4.541 4.350 -0.003 0.000 0.292 51 T C 0.740 175.418 174.700 -0.036 0.000 1.087 51 T CA -0.910 61.169 62.100 -0.036 0.000 1.009 51 T CB 2.246 71.098 68.868 -0.026 0.000 1.203 51 T HN 0.065 nan 8.240 nan 0.000 0.518 52 E N 0.355 120.538 120.200 -0.028 0.000 2.106 52 E HA -0.082 4.266 4.350 -0.003 0.000 0.192 52 E C 2.202 178.782 176.600 -0.032 0.000 0.984 52 E CA 1.218 57.602 56.400 -0.026 0.000 0.806 52 E CB -0.521 29.164 29.700 -0.026 0.000 0.750 52 E HN 0.747 nan 8.360 nan 0.000 0.458 53 A N 1.228 124.031 122.820 -0.029 0.000 1.908 53 A HA -0.237 4.081 4.320 -0.003 0.000 0.218 53 A C 1.943 179.510 177.584 -0.029 0.000 1.181 53 A CA 1.731 53.752 52.037 -0.028 0.000 0.627 53 A CB -0.520 18.467 19.000 -0.021 0.000 0.818 53 A HN 0.362 nan 8.150 nan 0.000 0.445 54 E N -0.815 119.366 120.200 -0.031 0.000 2.150 54 E HA -0.146 4.203 4.350 -0.003 0.000 0.193 54 E C 2.067 178.639 176.600 -0.048 0.000 0.985 54 E CA 1.222 57.603 56.400 -0.033 0.000 0.814 54 E CB -0.244 29.430 29.700 -0.043 0.000 0.752 54 E HN 0.676 nan 8.360 nan 0.000 0.466 55 M N 0.547 120.112 119.600 -0.059 0.000 2.132 55 M HA -0.162 4.316 4.480 -0.003 0.000 0.263 55 M C 2.108 178.366 176.300 -0.070 0.000 1.065 55 M CA 1.465 56.722 55.300 -0.071 0.000 1.122 55 M CB -0.118 32.459 32.600 -0.038 0.000 1.365 55 M HN -0.074 nan 8.290 nan 0.000 0.411 56 K N 0.197 120.564 120.400 -0.056 0.000 2.147 56 K HA -0.069 4.249 4.320 -0.003 0.000 0.205 56 K C 1.858 178.429 176.600 -0.048 0.000 1.049 56 K CA 1.370 57.622 56.287 -0.058 0.000 0.936 56 K CB -0.182 32.287 32.500 -0.052 0.000 0.722 56 K HN 0.291 nan 8.250 nan 0.000 0.446 57 A N 0.848 123.648 122.820 -0.033 0.000 2.169 57 A HA 0.004 4.322 4.320 -0.003 0.000 0.212 57 A C 1.048 178.629 177.584 -0.004 0.000 1.153 57 A CA 0.113 52.139 52.037 -0.017 0.000 0.756 57 A CB 0.095 19.090 19.000 -0.007 0.000 0.813 57 A HN 0.141 nan 8.150 nan 0.000 0.471 58 S N 0.060 115.753 115.700 -0.011 0.000 2.455 58 S HA 0.193 4.661 4.470 -0.003 0.000 0.278 58 S C 0.960 175.571 174.600 0.019 0.000 1.216 58 S CA -0.180 58.032 58.200 0.020 0.000 1.055 58 S CB 0.680 63.886 63.200 0.010 0.000 0.939 58 S HN 0.430 nan 8.310 nan 0.000 0.494 59 E N 3.844 124.072 120.200 0.047 0.000 2.106 59 E HA -0.088 4.260 4.350 -0.003 0.000 0.192 59 E C 1.312 177.961 176.600 0.082 0.000 0.984 59 E CA 1.450 57.878 56.400 0.045 0.000 0.806 59 E CB -0.128 29.601 29.700 0.048 0.000 0.750 59 E HN 0.821 nan 8.360 nan 0.000 0.458 60 D N -0.868 119.619 120.400 0.144 0.000 2.117 60 D HA -0.143 4.495 4.640 -0.003 0.000 0.197 60 D C 1.785 178.256 176.300 0.284 0.000 0.987 60 D CA 0.710 54.862 54.000 0.254 0.000 0.829 60 D CB -0.108 40.910 40.800 0.363 0.000 0.961 60 D HN 0.226 nan 8.370 nan 0.000 0.460 61 L N 0.795 122.055 121.223 0.061 0.000 2.093 61 L HA -0.048 4.290 4.340 -0.003 0.000 0.208 61 L C 2.088 178.886 176.870 -0.121 0.000 1.085 61 L CA 1.726 56.355 54.840 -0.353 0.000 0.755 61 L CB -0.573 41.156 42.059 -0.550 0.000 0.904 61 L HN -0.069 nan 8.230 nan 0.000 0.435 62 K N -0.371 119.996 120.400 -0.055 0.000 2.057 62 K HA -0.249 4.069 4.320 -0.003 0.000 0.207 62 K C 2.312 178.914 176.600 0.004 0.000 1.049 62 K CA 1.647 57.905 56.287 -0.048 0.000 0.931 62 K CB -0.180 32.294 32.500 -0.043 0.000 0.714 62 K HN 0.295 nan 8.250 nan 0.000 0.440 63 K N -0.429 120.013 120.400 0.070 0.000 2.057 63 K HA -0.239 4.079 4.320 -0.003 0.000 0.207 63 K C 2.123 178.818 176.600 0.159 0.000 1.049 63 K CA 1.826 58.176 56.287 0.105 0.000 0.931 63 K CB -0.215 32.368 32.500 0.140 0.000 0.714 63 K HN 0.274 nan 8.250 nan 0.000 0.440 64 H N -0.330 118.820 119.070 0.133 0.000 2.423 64 H HA 0.031 4.585 4.556 -0.003 0.000 0.297 64 H C 1.797 177.197 175.328 0.119 0.000 1.075 64 H CA 1.824 57.986 56.048 0.189 0.000 1.342 64 H CB -0.417 29.549 29.762 0.341 0.000 1.395 64 H HN 0.365 nan 8.280 nan 0.000 0.530 65 G N -0.282 108.512 108.800 -0.010 0.000 2.422 65 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.218 65 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.218 65 G C 1.841 176.684 174.900 -0.096 0.000 1.146 65 G CA 1.081 46.126 45.100 -0.091 0.000 0.769 65 G HN 0.376 nan 8.290 nan 0.000 0.547 66 V N 0.788 120.663 119.914 -0.066 0.000 2.343 66 V HA -0.172 3.947 4.120 -0.003 0.000 0.247 66 V C 3.157 179.244 176.094 -0.013 0.000 1.051 66 V CA 2.340 64.610 62.300 -0.049 0.000 1.036 66 V CB -0.798 31.012 31.823 -0.022 0.000 0.654 66 V HN 0.381 nan 8.190 nan 0.000 0.451 67 T N -0.076 114.471 114.554 -0.013 0.000 2.746 67 T HA -0.169 4.179 4.350 -0.003 0.000 0.267 67 T C 1.926 176.622 174.700 -0.006 0.000 1.039 67 T CA 1.730 63.835 62.100 0.008 0.000 1.142 67 T CB -0.197 68.692 68.868 0.036 0.000 0.866 67 T HN 0.279 nan 8.240 nan 0.000 0.444 68 V N 1.351 121.209 119.914 -0.093 0.000 2.307 68 V HA -0.077 4.042 4.120 -0.003 0.000 0.245 68 V C 2.374 178.563 176.094 0.157 0.000 1.045 68 V CA 1.382 63.691 62.300 0.015 0.000 1.024 68 V CB -0.612 31.219 31.823 0.013 0.000 0.651 68 V HN 0.397 nan 8.190 nan 0.000 0.449 69 L N -0.387 120.947 121.223 0.185 0.000 2.046 69 L HA -0.171 4.168 4.340 -0.003 0.000 0.208 69 L C 2.521 179.591 176.870 0.334 0.000 1.077 69 L CA 2.063 57.115 54.840 0.354 0.000 0.747 69 L CB -0.416 41.667 42.059 0.041 0.000 0.896 69 L HN 0.367 nan 8.230 nan 0.000 0.432 70 T N -0.121 114.539 114.554 0.177 0.000 2.821 70 T HA -0.119 4.229 4.350 -0.003 0.000 0.267 70 T C 1.872 176.653 174.700 0.136 0.000 1.046 70 T CA 1.166 63.363 62.100 0.162 0.000 1.139 70 T CB -0.302 68.623 68.868 0.094 0.000 0.871 70 T HN 0.547 nan 8.240 nan 0.000 0.454 71 A N 1.207 124.090 122.820 0.105 0.000 1.898 71 A HA 0.020 4.338 4.320 -0.003 0.000 0.216 71 A C 2.219 179.803 177.584 0.000 0.000 1.181 71 A CA 1.166 53.240 52.037 0.061 0.000 0.620 71 A CB -0.715 18.327 19.000 0.070 0.000 0.819 71 A HN 0.413 nan 8.150 nan 0.000 0.442 72 L N 0.046 121.269 121.223 0.000 0.000 2.093 72 L HA 0.051 4.389 4.340 -0.003 0.000 0.208 72 L C 2.341 179.039 176.870 -0.287 0.000 1.085 72 L CA 2.176 56.907 54.840 -0.181 0.000 0.755 72 L CB -0.988 41.000 42.059 -0.119 0.000 0.904 72 L HN 0.279 nan 8.230 nan 0.000 0.435 73 G N -0.937 107.813 108.800 -0.083 0.000 2.422 73 G HA2 -0.256 3.703 3.960 -0.003 0.000 0.218 73 G HA3 -0.256 3.703 3.960 -0.003 0.000 0.218 73 G C 1.597 176.381 174.900 -0.194 0.000 1.146 73 G CA 0.740 45.692 45.100 -0.246 0.000 0.769 73 G HN 0.616 nan 8.290 nan 0.000 0.547 74 A N 0.496 123.282 122.820 -0.057 0.000 1.933 74 A HA 0.094 4.413 4.320 -0.003 0.000 0.218 74 A C 2.380 179.919 177.584 -0.076 0.000 1.175 74 A CA 1.158 53.170 52.037 -0.041 0.000 0.628 74 A CB -0.278 18.726 19.000 0.008 0.000 0.814 74 A HN 0.391 nan 8.150 nan 0.000 0.444 75 I N -0.509 119.998 120.570 -0.105 0.000 2.233 75 I HA -0.208 3.961 4.170 -0.003 0.000 0.243 75 I C 2.295 178.355 176.117 -0.094 0.000 1.093 75 I CA 0.937 62.197 61.300 -0.066 0.000 1.380 75 I CB -0.266 37.660 38.000 -0.123 0.000 1.067 75 I HN 0.270 nan 8.210 nan 0.000 0.413 76 L N 0.445 121.525 121.223 -0.238 0.000 2.083 76 L HA -0.214 4.125 4.340 -0.003 0.000 0.209 76 L C 2.336 179.049 176.870 -0.262 0.000 1.083 76 L CA 1.436 56.147 54.840 -0.216 0.000 0.752 76 L CB -0.567 41.224 42.059 -0.446 0.000 0.899 76 L HN 0.168 nan 8.230 nan 0.000 0.433 77 K N -0.231 120.017 120.400 -0.253 0.000 2.362 77 K HA -0.110 4.208 4.320 -0.003 0.000 0.200 77 K C 1.762 178.223 176.600 -0.233 0.000 1.046 77 K CA 0.583 56.748 56.287 -0.203 0.000 0.952 77 K CB 0.090 32.520 32.500 -0.117 0.000 0.753 77 K HN 0.095 nan 8.250 nan 0.000 0.466 78 K N 0.877 121.145 120.400 -0.220 0.000 2.432 78 K HA -0.005 4.313 4.320 -0.003 0.000 0.196 78 K C 0.031 176.414 176.600 -0.361 0.000 1.038 78 K CA 0.431 56.604 56.287 -0.189 0.000 0.986 78 K CB 0.077 32.545 32.500 -0.054 0.000 0.782 78 K HN 0.080 nan 8.250 nan 0.000 0.485 79 K N -0.087 119.829 120.400 -0.807 0.000 3.156 79 K HA -0.259 4.060 4.320 -0.003 0.000 0.266 79 K C 0.676 176.696 176.600 -0.967 0.000 0.966 79 K CA 0.302 55.507 56.287 -1.804 0.000 0.719 79 K CB -1.870 29.745 32.500 -1.475 0.000 1.333 79 K HN 0.496 nan 8.250 nan 0.000 0.468 80 G N -0.540 107.959 108.800 -0.502 0.000 2.234 80 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.235 80 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.235 80 G C -0.122 174.317 174.900 -0.767 0.000 0.997 80 G CA 0.265 45.126 45.100 -0.398 0.000 0.623 80 G HN 0.559 nan 8.290 nan 0.000 0.514 81 H N 1.246 120.081 119.070 -0.392 0.000 2.640 81 H HA 0.454 5.009 4.556 -0.002 0.000 0.220 81 H C 1.294 176.514 175.328 -0.179 0.000 1.852 81 H CA 0.381 56.268 56.048 -0.268 0.000 1.275 81 H CB -0.455 29.201 29.762 -0.177 0.000 1.675 81 H HN 0.762 nan 8.280 nan 0.000 0.523 82 H N -0.787 118.299 119.070 0.028 0.000 2.581 82 H HA 0.150 4.704 4.556 -0.003 0.000 0.275 82 H C 1.280 176.631 175.328 0.039 0.000 1.126 82 H CA -0.035 56.031 56.048 0.030 0.000 1.097 82 H CB 0.512 30.294 29.762 0.033 0.000 1.626 82 H HN 0.503 nan 8.280 nan 0.000 0.565 83 E N 2.096 122.428 120.200 0.220 0.000 2.097 83 E HA -0.218 4.131 4.350 -0.003 0.000 0.196 83 E C 2.210 178.882 176.600 0.121 0.000 1.000 83 E CA 1.664 58.167 56.400 0.172 0.000 0.804 83 E CB -0.000 29.755 29.700 0.093 0.000 0.740 83 E HN 0.546 nan 8.360 nan 0.000 0.454 84 A N 0.514 123.393 122.820 0.098 0.000 1.930 84 A HA -0.180 4.139 4.320 -0.003 0.000 0.217 84 A C 1.902 179.532 177.584 0.077 0.000 1.175 84 A CA 1.653 53.734 52.037 0.073 0.000 0.627 84 A CB -0.409 18.624 19.000 0.056 0.000 0.815 84 A HN 0.253 nan 8.150 nan 0.000 0.443 85 E N -0.553 119.702 120.200 0.092 0.000 2.152 85 E HA -0.057 4.292 4.350 -0.003 0.000 0.192 85 E C 1.700 178.346 176.600 0.078 0.000 0.983 85 E CA 0.561 57.010 56.400 0.081 0.000 0.818 85 E CB -0.237 29.512 29.700 0.081 0.000 0.758 85 E HN 0.439 nan 8.360 nan 0.000 0.467 86 L N 0.767 122.036 121.223 0.077 0.000 2.217 86 L HA -0.073 4.266 4.340 -0.003 0.000 0.211 86 L C 1.725 178.627 176.870 0.053 0.000 1.107 86 L CA 1.481 56.347 54.840 0.043 0.000 0.783 86 L CB -0.164 41.893 42.059 -0.004 0.000 0.919 86 L HN -0.016 nan 8.230 nan 0.000 0.442 87 K N -0.149 120.289 120.400 0.064 0.000 2.009 87 K HA -0.155 4.163 4.320 -0.003 0.000 0.210 87 K C -0.463 176.182 176.600 0.075 0.000 1.049 87 K CA 1.912 58.237 56.287 0.064 0.000 0.929 87 K CB -1.294 31.241 32.500 0.057 0.000 0.714 87 K HN 0.333 nan 8.250 nan 0.000 0.440 88 P HA -0.149 nan 4.420 nan 0.000 0.219 88 P C 1.438 178.818 177.300 0.132 0.000 1.150 88 P CA 0.982 64.137 63.100 0.092 0.000 0.814 88 P CB 0.096 31.849 31.700 0.087 0.000 0.787 89 L N 0.276 121.580 121.223 0.134 0.000 2.056 89 L HA 0.005 4.343 4.340 -0.003 0.000 0.207 89 L C 2.517 179.507 176.870 0.200 0.000 1.078 89 L CA 1.919 56.858 54.840 0.165 0.000 0.749 89 L CB -1.440 40.672 42.059 0.088 0.000 0.901 89 L HN -0.106 nan 8.230 nan 0.000 0.433 90 A N -1.066 121.843 122.820 0.148 0.000 1.898 90 A HA -0.269 4.049 4.320 -0.003 0.000 0.216 90 A C 2.315 180.042 177.584 0.239 0.000 1.181 90 A CA 1.761 53.939 52.037 0.235 0.000 0.620 90 A CB -0.696 18.398 19.000 0.158 0.000 0.819 90 A HN 0.648 nan 8.150 nan 0.000 0.442 91 Q N 0.381 120.262 119.800 0.136 0.000 2.050 91 Q HA -0.179 4.160 4.340 -0.003 0.000 0.202 91 Q C 2.267 178.266 176.000 -0.001 0.000 0.980 91 Q CA 2.408 58.242 55.803 0.052 0.000 0.840 91 Q CB -0.218 28.538 28.738 0.030 0.000 0.898 91 Q HN 0.767 nan 8.270 nan 0.000 0.424 92 S N -0.773 114.964 115.700 0.061 0.000 2.383 92 S HA -0.168 4.300 4.470 -0.003 0.000 0.227 92 S C 1.503 175.985 174.600 -0.196 0.000 1.026 92 S CA 1.276 59.417 58.200 -0.099 0.000 0.981 92 S CB -0.530 62.685 63.200 0.025 0.000 0.818 92 S HN 0.523 nan 8.310 nan 0.000 0.472 93 H N 1.562 120.657 119.070 0.042 0.000 2.470 93 H HA 0.452 5.006 4.556 -0.003 0.000 0.289 93 H C 2.332 177.543 175.328 -0.195 0.000 1.033 93 H CA 0.895 57.015 56.048 0.120 0.000 1.331 93 H CB -0.420 29.539 29.762 0.328 0.000 1.414 93 H HN 0.587 nan 8.280 nan 0.000 0.545 94 A N -0.480 122.171 122.820 -0.282 0.000 1.903 94 A HA -0.052 4.266 4.320 -0.003 0.000 0.213 94 A C 2.159 179.225 177.584 -0.864 0.000 1.185 94 A CA 1.655 53.119 52.037 -0.955 0.000 0.628 94 A CB -0.323 18.248 19.000 -0.716 0.000 0.830 94 A HN 0.379 nan 8.150 nan 0.000 0.446 95 T N -1.137 113.132 114.554 -0.475 0.000 3.021 95 T HA 0.064 4.412 4.350 -0.003 0.000 0.245 95 T C 1.954 176.445 174.700 -0.349 0.000 1.028 95 T CA 1.239 63.117 62.100 -0.371 0.000 1.139 95 T CB 0.090 68.820 68.868 -0.231 0.000 0.884 95 T HN 0.468 nan 8.240 nan 0.000 0.457 96 K N 0.099 120.249 120.400 -0.417 0.000 2.063 96 K HA -0.013 4.305 4.320 -0.003 0.000 0.204 96 K C 2.154 178.506 176.600 -0.413 0.000 1.039 96 K CA 0.642 56.663 56.287 -0.444 0.000 0.957 96 K CB 0.073 32.219 32.500 -0.591 0.000 0.764 96 K HN 0.280 nan 8.250 nan 0.000 0.447 97 H N 0.927 119.837 119.070 -0.267 0.000 2.482 97 H HA 0.128 4.682 4.556 -0.003 0.000 0.286 97 H C -0.052 175.127 175.328 -0.247 0.000 1.017 97 H CA 0.657 56.537 56.048 -0.281 0.000 1.322 97 H CB 0.110 29.630 29.762 -0.405 0.000 1.426 97 H HN 0.138 nan 8.280 nan 0.000 0.546 98 K N 0.801 121.045 120.400 -0.260 0.000 3.619 98 K HA -0.117 4.202 4.320 -0.003 0.000 0.275 98 K C -0.958 175.593 176.600 -0.081 0.000 0.993 98 K CA 0.070 56.141 56.287 -0.360 0.000 0.787 98 K CB -1.180 31.183 32.500 -0.228 0.000 1.431 98 K HN 0.151 nan 8.250 nan 0.000 0.451 99 I N 2.193 122.775 120.570 0.020 0.000 2.307 99 I HA 0.210 4.378 4.170 -0.003 0.000 0.289 99 I C -1.524 174.785 176.117 0.319 0.000 1.021 99 I CA -2.703 58.721 61.300 0.206 0.000 1.224 99 I CB 0.219 38.441 38.000 0.370 0.000 1.376 99 I HN 0.067 nan 8.210 nan 0.000 0.470 100 P HA 0.158 nan 4.420 nan 0.000 0.272 100 P C 1.228 178.556 177.300 0.046 0.000 1.223 100 P CA -0.370 62.726 63.100 -0.007 0.000 0.784 100 P CB 1.535 33.030 31.700 -0.341 0.000 0.923 101 I N 1.288 121.889 120.570 0.051 0.000 2.264 101 I HA -0.233 3.935 4.170 -0.003 0.000 0.248 101 I C 2.276 178.322 176.117 -0.118 0.000 1.111 101 I CA 1.733 63.006 61.300 -0.045 0.000 1.382 101 I CB -1.011 36.929 38.000 -0.099 0.000 1.060 101 I HN 0.585 nan 8.210 nan 0.000 0.418 102 K N 0.382 120.666 120.400 -0.192 0.000 2.103 102 K HA -0.231 4.087 4.320 -0.003 0.000 0.207 102 K C 2.171 178.487 176.600 -0.473 0.000 1.048 102 K CA 1.549 57.625 56.287 -0.351 0.000 0.930 102 K CB -0.109 32.189 32.500 -0.336 0.000 0.716 102 K HN 0.168 nan 8.250 nan 0.000 0.444 103 Y N 0.910 120.993 120.300 -0.362 0.000 2.373 103 Y HA -0.059 4.489 4.550 -0.003 0.000 0.293 103 Y C 1.955 177.839 175.900 -0.026 0.000 1.129 103 Y CA 0.436 58.432 58.100 -0.174 0.000 1.226 103 Y CB -0.406 38.128 38.460 0.122 0.000 1.000 103 Y HN 0.036 nan 8.280 nan 0.000 0.549 104 L N -0.551 120.753 121.223 0.135 0.000 2.217 104 L HA -0.143 4.195 4.340 -0.003 0.000 0.211 104 L C 2.080 178.991 176.870 0.069 0.000 1.107 104 L CA 1.081 56.000 54.840 0.131 0.000 0.783 104 L CB -0.386 41.708 42.059 0.058 0.000 0.919 104 L HN 0.162 nan 8.230 nan 0.000 0.442 105 E N -0.132 120.039 120.200 -0.049 0.000 2.072 105 E HA -0.173 4.176 4.350 -0.003 0.000 0.191 105 E C 2.130 178.777 176.600 0.078 0.000 0.985 105 E CA 1.048 57.429 56.400 -0.033 0.000 0.801 105 E CB -0.048 29.577 29.700 -0.126 0.000 0.750 105 E HN 0.304 nan 8.360 nan 0.000 0.452 106 F N 0.736 120.670 119.950 -0.027 0.000 2.171 106 F HA -0.130 4.396 4.527 -0.003 0.000 0.300 106 F C 2.240 178.036 175.800 -0.006 0.000 1.090 106 F CA 0.576 58.493 58.000 -0.138 0.000 1.293 106 F CB -0.634 38.135 39.000 -0.386 0.000 1.013 106 F HN 0.034 nan 8.300 nan 0.000 0.486 107 I N -1.015 119.691 120.570 0.228 0.000 2.546 107 I HA -0.233 3.935 4.170 -0.003 0.000 0.255 107 I C 2.164 178.301 176.117 0.033 0.000 1.163 107 I CA 0.763 62.144 61.300 0.135 0.000 1.457 107 I CB -0.172 37.926 38.000 0.163 0.000 1.092 107 I HN -0.012 nan 8.210 nan 0.000 0.434 108 S N 0.354 116.087 115.700 0.055 0.000 2.368 108 S HA -0.247 4.221 4.470 -0.003 0.000 0.224 108 S C 1.834 176.443 174.600 0.015 0.000 1.029 108 S CA 1.587 59.789 58.200 0.004 0.000 0.988 108 S CB -0.263 62.968 63.200 0.050 0.000 0.838 108 S HN 0.553 nan 8.310 nan 0.000 0.462 109 E N 1.342 121.595 120.200 0.087 0.000 2.110 109 E HA -0.150 4.198 4.350 -0.003 0.000 0.193 109 E C 2.059 178.718 176.600 0.100 0.000 0.988 109 E CA 1.043 57.514 56.400 0.117 0.000 0.804 109 E CB -0.233 29.578 29.700 0.185 0.000 0.745 109 E HN 0.476 nan 8.360 nan 0.000 0.458 110 A N 0.926 123.787 122.820 0.067 0.000 1.930 110 A HA -0.099 4.219 4.320 -0.003 0.000 0.217 110 A C 2.131 179.687 177.584 -0.047 0.000 1.175 110 A CA 1.065 53.128 52.037 0.044 0.000 0.627 110 A CB -0.472 18.548 19.000 0.034 0.000 0.815 110 A HN 0.324 nan 8.150 nan 0.000 0.443 111 I N -0.405 119.986 120.570 -0.298 0.000 2.252 111 I HA -0.226 3.942 4.170 -0.003 0.000 0.245 111 I C 2.237 178.200 176.117 -0.255 0.000 1.102 111 I CA 1.113 61.986 61.300 -0.712 0.000 1.385 111 I CB -0.263 37.146 38.000 -0.984 0.000 1.064 111 I HN 0.283 nan 8.210 nan 0.000 0.414 112 I N 0.130 120.660 120.570 -0.067 0.000 2.226 112 I HA -0.344 3.824 4.170 -0.003 0.000 0.245 112 I C 2.650 178.849 176.117 0.136 0.000 1.100 112 I CA 1.590 62.949 61.300 0.098 0.000 1.374 112 I CB -0.479 37.638 38.000 0.195 0.000 1.057 112 I HN 0.313 nan 8.210 nan 0.000 0.413 113 H N 0.338 119.451 119.070 0.072 0.000 2.353 113 H HA -0.132 4.423 4.556 -0.003 0.000 0.300 113 H C 2.138 177.543 175.328 0.128 0.000 1.090 113 H CA 1.882 57.996 56.048 0.110 0.000 1.327 113 H CB 0.049 29.855 29.762 0.073 0.000 1.383 113 H HN 0.038 nan 8.280 nan 0.000 0.508 114 V N 0.595 120.637 119.914 0.213 0.000 2.358 114 V HA -0.208 3.910 4.120 -0.003 0.000 0.246 114 V C 2.555 178.712 176.094 0.105 0.000 1.047 114 V CA 1.640 64.074 62.300 0.223 0.000 1.035 114 V CB -0.478 31.642 31.823 0.496 0.000 0.658 114 V HN 0.429 nan 8.190 nan 0.000 0.452 115 L N -0.466 120.765 121.223 0.012 0.000 2.093 115 L HA -0.197 4.141 4.340 -0.003 0.000 0.208 115 L C 2.569 179.280 176.870 -0.264 0.000 1.085 115 L CA 1.970 56.683 54.840 -0.212 0.000 0.755 115 L CB -0.814 40.686 42.059 -0.932 0.000 0.904 115 L HN 0.458 nan 8.230 nan 0.000 0.435 116 H N -0.262 118.671 119.070 -0.229 0.000 2.389 116 H HA -0.108 4.447 4.556 -0.002 0.000 0.299 116 H C 2.333 177.643 175.328 -0.030 0.000 1.081 116 H CA 1.752 57.852 56.048 0.087 0.000 1.345 116 H CB 0.209 30.061 29.762 0.150 0.000 1.393 116 H HN 0.131 nan 8.280 nan 0.000 0.520 117 S N -0.187 115.426 115.700 -0.144 0.000 2.387 117 S HA -0.008 4.460 4.470 -0.003 0.000 0.226 117 S C 1.950 176.422 174.600 -0.213 0.000 1.026 117 S CA 1.028 59.108 58.200 -0.200 0.000 0.972 117 S CB 0.049 63.156 63.200 -0.154 0.000 0.814 117 S HN 0.467 nan 8.310 nan 0.000 0.477 118 R N 0.021 120.378 120.500 -0.239 0.000 2.223 118 R HA 0.156 4.494 4.340 -0.003 0.000 0.198 118 R C 0.093 175.994 176.300 -0.666 0.000 0.984 118 R CA 0.614 56.446 56.100 -0.447 0.000 1.018 118 R CB 0.193 30.158 30.300 -0.558 0.000 0.945 118 R HN 0.398 nan 8.270 nan 0.000 0.479 119 H N 0.003 119.041 119.070 -0.053 0.000 2.624 119 H HA 0.163 4.718 4.556 -0.003 0.000 0.233 119 H C -1.939 173.417 175.328 0.047 0.000 1.376 119 H CA -1.599 54.448 56.048 -0.001 0.000 1.137 119 H CB 1.070 30.838 29.762 0.010 0.000 1.867 119 H HN 0.063 nan 8.280 nan 0.000 0.547 120 P HA -0.131 nan 4.420 nan 0.000 0.218 120 P C 1.680 179.037 177.300 0.094 0.000 1.148 120 P CA 1.308 64.416 63.100 0.014 0.000 0.822 120 P CB 0.070 31.710 31.700 -0.100 0.000 0.784 121 G N -0.540 108.320 108.800 0.099 0.000 2.511 121 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.217 121 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.217 121 G C 1.240 176.235 174.900 0.159 0.000 1.133 121 G CA 0.319 45.483 45.100 0.107 0.000 0.792 121 G HN 0.351 nan 8.290 nan 0.000 0.539 122 N N -1.166 117.670 118.700 0.227 0.000 2.203 122 N HA 0.236 4.974 4.740 -0.003 0.000 0.207 122 N C -0.656 175.073 175.510 0.364 0.000 1.130 122 N CA -0.322 52.897 53.050 0.282 0.000 0.861 122 N CB 0.449 39.091 38.487 0.258 0.000 1.005 122 N HN 0.172 nan 8.380 nan 0.000 0.507 123 F N 0.995 121.023 119.950 0.129 0.000 2.577 123 F HA 0.465 4.991 4.527 -0.003 0.000 0.342 123 F C 0.704 176.580 175.800 0.128 0.000 1.479 123 F CA -0.935 57.146 58.000 0.135 0.000 1.110 123 F CB -0.082 39.019 39.000 0.167 0.000 1.306 123 F HN -0.161 nan 8.300 nan 0.000 0.554 124 G N 0.479 109.292 108.800 0.023 0.000 2.553 124 G HA2 0.371 4.329 3.960 -0.003 0.000 0.278 124 G HA3 0.371 4.329 3.960 -0.003 0.000 0.278 124 G C 1.080 175.897 174.900 -0.138 0.000 1.349 124 G CA -0.002 45.090 45.100 -0.013 0.000 1.037 124 G HN 0.508 nan 8.290 nan 0.000 0.508 125 A N -0.616 122.152 122.820 -0.087 0.000 1.883 125 A HA -0.092 4.226 4.320 -0.003 0.000 0.217 125 A C 2.011 179.504 177.584 -0.152 0.000 1.186 125 A CA 2.311 54.278 52.037 -0.117 0.000 0.624 125 A CB -0.529 18.433 19.000 -0.063 0.000 0.822 125 A HN 0.527 nan 8.150 nan 0.000 0.444 126 D N -0.060 120.271 120.400 -0.116 0.000 2.117 126 D HA -0.022 4.616 4.640 -0.003 0.000 0.198 126 D C 2.218 178.429 176.300 -0.148 0.000 0.982 126 D CA 1.479 55.413 54.000 -0.110 0.000 0.828 126 D CB -0.444 40.314 40.800 -0.071 0.000 0.967 126 D HN 0.436 nan 8.370 nan 0.000 0.464 127 A N 0.752 123.465 122.820 -0.178 0.000 1.930 127 A HA -0.211 4.107 4.320 -0.003 0.000 0.217 127 A C 2.142 179.474 177.584 -0.421 0.000 1.175 127 A CA 1.625 53.544 52.037 -0.196 0.000 0.627 127 A CB -0.631 18.316 19.000 -0.090 0.000 0.815 127 A HN 0.234 nan 8.150 nan 0.000 0.443 128 Q N -0.534 118.820 119.800 -0.744 0.000 2.119 128 Q HA -0.084 4.254 4.340 -0.003 0.000 0.201 128 Q C 2.023 177.852 176.000 -0.285 0.000 0.972 128 Q CA 1.524 56.840 55.803 -0.812 0.000 0.847 128 Q CB -0.532 27.787 28.738 -0.699 0.000 0.903 128 Q HN 0.559 nan 8.270 nan 0.000 0.433 129 G N 0.321 108.988 108.800 -0.222 0.000 2.440 129 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.218 129 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.218 129 G C 1.425 176.249 174.900 -0.128 0.000 1.154 129 G CA 0.901 45.919 45.100 -0.137 0.000 0.767 129 G HN 0.499 nan 8.290 nan 0.000 0.552 130 A N 0.053 122.789 122.820 -0.139 0.000 1.929 130 A HA 0.106 4.424 4.320 -0.003 0.000 0.216 130 A C 2.295 179.800 177.584 -0.132 0.000 1.176 130 A CA 2.102 54.047 52.037 -0.153 0.000 0.628 130 A CB -0.319 18.602 19.000 -0.131 0.000 0.816 130 A HN 0.390 nan 8.150 nan 0.000 0.444 131 M N 0.616 120.193 119.600 -0.037 0.000 2.132 131 M HA -0.100 4.379 4.480 -0.003 0.000 0.263 131 M C 1.679 177.988 176.300 0.014 0.000 1.065 131 M CA 2.168 57.503 55.300 0.057 0.000 1.122 131 M CB -0.815 31.964 32.600 0.299 0.000 1.365 131 M HN 0.494 nan 8.290 nan 0.000 0.411 132 N N 0.005 118.706 118.700 0.002 0.000 2.120 132 N HA -0.211 4.527 4.740 -0.003 0.000 0.188 132 N C 1.730 177.216 175.510 -0.039 0.000 1.024 132 N CA 1.775 54.822 53.050 -0.005 0.000 0.852 132 N CB -0.198 38.281 38.487 -0.013 0.000 1.003 132 N HN 0.474 nan 8.380 nan 0.000 0.424 133 K N -0.483 119.865 120.400 -0.088 0.000 2.057 133 K HA -0.025 4.293 4.320 -0.003 0.000 0.207 133 K C 1.862 178.384 176.600 -0.129 0.000 1.049 133 K CA 1.158 57.374 56.287 -0.117 0.000 0.931 133 K CB -0.244 32.151 32.500 -0.176 0.000 0.714 133 K HN 0.283 nan 8.250 nan 0.000 0.440 134 A N 0.931 123.644 122.820 -0.179 0.000 1.933 134 A HA -0.115 4.204 4.320 -0.003 0.000 0.218 134 A C 2.016 179.614 177.584 0.023 0.000 1.175 134 A CA 1.211 53.160 52.037 -0.147 0.000 0.628 134 A CB -0.481 18.408 19.000 -0.186 0.000 0.814 134 A HN 0.282 nan 8.150 nan 0.000 0.444 135 L N -0.949 120.283 121.223 0.015 0.000 2.179 135 L HA -0.109 4.230 4.340 -0.003 0.000 0.208 135 L C 2.470 179.416 176.870 0.126 0.000 1.096 135 L CA 1.032 55.922 54.840 0.084 0.000 0.779 135 L CB -0.486 41.594 42.059 0.036 0.000 0.922 135 L HN 0.445 nan 8.230 nan 0.000 0.443 136 E N 0.166 120.395 120.200 0.048 0.000 2.106 136 E HA -0.245 4.103 4.350 -0.003 0.000 0.192 136 E C 2.089 178.704 176.600 0.025 0.000 0.984 136 E CA 1.024 57.437 56.400 0.021 0.000 0.806 136 E CB -0.083 29.611 29.700 -0.011 0.000 0.750 136 E HN 0.260 nan 8.360 nan 0.000 0.458 137 L N 0.728 121.984 121.223 0.055 0.000 2.017 137 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 137 L C 2.147 179.090 176.870 0.122 0.000 1.073 137 L CA 1.578 56.474 54.840 0.094 0.000 0.745 137 L CB -0.691 41.458 42.059 0.149 0.000 0.894 137 L HN 0.078 nan 8.230 nan 0.000 0.432 138 F N 0.711 120.655 119.950 -0.010 0.000 2.091 138 F HA -0.251 4.275 4.527 -0.002 0.000 0.299 138 F C 2.530 178.246 175.800 -0.139 0.000 1.103 138 F CA 1.992 59.918 58.000 -0.123 0.000 1.228 138 F CB -0.397 38.524 39.000 -0.131 0.000 0.984 138 F HN 0.044 nan 8.300 nan 0.000 0.477 139 R N 0.325 120.660 120.500 -0.274 0.000 2.096 139 R HA -0.167 4.171 4.340 -0.003 0.000 0.235 139 R C 2.408 178.513 176.300 -0.326 0.000 1.127 139 R CA 1.569 57.428 56.100 -0.402 0.000 0.968 139 R CB -0.510 29.689 30.300 -0.169 0.000 0.861 139 R HN 0.351 nan 8.270 nan 0.000 0.440 140 K N 0.932 121.223 120.400 -0.183 0.000 2.026 140 K HA -0.175 4.144 4.320 -0.003 0.000 0.208 140 K C 1.184 177.693 176.600 -0.151 0.000 1.048 140 K CA 1.928 58.135 56.287 -0.133 0.000 0.929 140 K CB 0.050 32.513 32.500 -0.062 0.000 0.713 140 K HN 0.002 nan 8.250 nan 0.000 0.439 141 D N 0.755 121.067 120.400 -0.147 0.000 2.149 141 D HA -0.102 4.536 4.640 -0.003 0.000 0.201 141 D C 1.919 178.082 176.300 -0.228 0.000 0.972 141 D CA 0.685 54.616 54.000 -0.115 0.000 0.835 141 D CB 0.021 40.832 40.800 0.018 0.000 0.966 141 D HN 0.203 nan 8.370 nan 0.000 0.476 142 I N 1.024 121.328 120.570 -0.442 0.000 2.315 142 I HA -0.164 4.005 4.170 -0.003 0.000 0.248 142 I C 2.308 178.097 176.117 -0.547 0.000 1.117 142 I CA 0.602 61.567 61.300 -0.559 0.000 1.404 142 I CB -0.825 36.636 38.000 -0.898 0.000 1.071 142 I HN -0.112 nan 8.210 nan 0.000 0.419 143 A N 0.787 123.330 122.820 -0.462 0.000 1.933 143 A HA -0.101 4.218 4.320 -0.003 0.000 0.218 143 A C 2.550 180.066 177.584 -0.113 0.000 1.175 143 A CA 1.739 53.589 52.037 -0.312 0.000 0.628 143 A CB -0.603 18.268 19.000 -0.215 0.000 0.814 143 A HN 0.410 nan 8.150 nan 0.000 0.444 144 A N -0.555 122.204 122.820 -0.102 0.000 1.930 144 A HA -0.102 4.217 4.320 -0.003 0.000 0.217 144 A C 2.110 179.699 177.584 0.009 0.000 1.175 144 A CA 1.652 53.668 52.037 -0.035 0.000 0.627 144 A CB -0.293 18.687 19.000 -0.034 0.000 0.815 144 A HN 0.316 nan 8.150 nan 0.000 0.443 145 K N -0.987 119.413 120.400 -0.000 0.000 2.097 145 K HA -0.082 4.236 4.320 -0.003 0.000 0.205 145 K C 1.822 178.536 176.600 0.189 0.000 1.050 145 K CA 1.024 57.350 56.287 0.066 0.000 0.938 145 K CB -0.565 31.961 32.500 0.043 0.000 0.718 145 K HN 0.570 nan 8.250 nan 0.000 0.442 146 Y N 1.724 122.031 120.300 0.013 0.000 2.114 146 Y HA -0.216 4.331 4.550 -0.004 0.000 0.282 146 Y C 2.439 178.370 175.900 0.051 0.000 1.165 146 Y CA 1.008 59.153 58.100 0.074 0.000 1.148 146 Y CB -0.636 37.879 38.460 0.091 0.000 0.972 146 Y HN 0.098 nan 8.280 nan 0.000 0.504 147 K N 0.483 120.992 120.400 0.181 0.000 2.057 147 K HA -0.209 4.109 4.320 -0.003 0.000 0.207 147 K C 1.866 178.504 176.600 0.063 0.000 1.049 147 K CA 1.827 58.163 56.287 0.082 0.000 0.931 147 K CB -0.113 32.411 32.500 0.040 0.000 0.714 147 K HN 0.366 nan 8.250 nan 0.000 0.440 148 E N 0.342 120.581 120.200 0.065 0.000 2.153 148 E HA -0.163 4.186 4.350 -0.003 0.000 0.194 148 E C 1.832 178.460 176.600 0.048 0.000 0.988 148 E CA 0.973 57.401 56.400 0.047 0.000 0.811 148 E CB 0.019 29.745 29.700 0.044 0.000 0.746 148 E HN 0.320 nan 8.360 nan 0.000 0.466 149 L N -0.773 120.492 121.223 0.069 0.000 2.492 149 L HA 0.104 4.442 4.340 -0.003 0.000 0.223 149 L C 1.394 178.286 176.870 0.037 0.000 1.132 149 L CA 0.478 55.347 54.840 0.049 0.000 0.850 149 L CB 0.158 42.251 42.059 0.055 0.000 0.966 149 L HN 0.317 nan 8.230 nan 0.000 0.454 150 G N -0.955 107.875 108.800 0.050 0.000 2.144 150 G HA2 -0.326 3.633 3.960 -0.003 0.000 0.218 150 G HA3 -0.326 3.633 3.960 -0.003 0.000 0.218 150 G C -0.216 174.728 174.900 0.073 0.000 0.988 150 G CA -0.358 44.766 45.100 0.040 0.000 0.659 150 G HN 0.217 nan 8.290 nan 0.000 0.522 151 Y N 0.861 121.103 120.300 -0.097 0.000 2.352 151 Y HA 0.609 5.159 4.550 0.000 0.000 0.339 151 Y C 1.220 177.062 175.900 -0.098 0.000 0.992 151 Y CA -0.317 57.685 58.100 -0.162 0.000 1.100 151 Y CB 1.669 39.917 38.460 -0.354 0.000 1.192 151 Y HN 0.133 nan 8.280 nan 0.000 0.458 152 Q N 4.479 123.978 119.800 -0.501 0.000 2.119 152 Q HA 0.200 4.539 4.340 -0.003 0.000 0.201 152 Q C 0.851 176.544 176.000 -0.511 0.000 0.972 152 Q CA 1.373 56.927 55.803 -0.415 0.000 0.847 152 Q CB -0.233 28.316 28.738 -0.315 0.000 0.903 152 Q HN 1.152 nan 8.270 nan 0.000 0.433 153 G N 0.000 108.130 108.800 -1.117 0.000 5.446 153 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 153 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 153 G CA 0.000 44.783 45.100 -0.529 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925