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 2wgb_1_B DATA FIRST_RESID 16 DATA SEQUENCE RAILDAAMLV LADHPTAALG DIAAAAGVGR STVHRYYPER TDLLRALARH DATA SEQUENCE VHDLSNAAIE RADPTSGPVD AALRRVVESQ LDLGPIVLFV YYEPSXXXXX DATA SEQUENCE XXXXXXXXXD EAIVEVLNXX XXXXXEYPPG WARRVFWALM QAGYEAAKDG DATA SEQUENCE MPRHQIVDAI MTSLTSGIIT L 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 16 R HA 0.000 nan 4.340 nan 0.000 0.208 16 R C 0.000 176.256 176.300 -0.073 0.000 0.893 16 R CA 0.000 56.048 56.100 -0.087 0.000 0.921 16 R CB 0.000 30.247 30.300 -0.088 0.000 0.687 17 A N 1.712 124.493 122.820 -0.065 0.000 2.076 17 A HA -0.023 4.297 4.320 0.001 0.000 0.220 17 A C 1.875 179.431 177.584 -0.048 0.000 1.160 17 A CA 1.359 53.366 52.037 -0.051 0.000 0.653 17 A CB -0.512 18.461 19.000 -0.046 0.000 0.801 17 A HN 0.378 nan 8.150 nan 0.000 0.455 18 I N -0.802 119.739 120.570 -0.048 0.000 2.286 18 I HA -0.213 3.957 4.170 0.001 0.000 0.245 18 I C 2.230 178.311 176.117 -0.061 0.000 1.104 18 I CA 1.008 62.287 61.300 -0.036 0.000 1.397 18 I CB -0.198 37.811 38.000 0.015 0.000 1.072 18 I HN 0.299 nan 8.210 nan 0.000 0.417 19 L N 0.021 121.207 121.223 -0.062 0.000 2.156 19 L HA -0.177 4.164 4.340 0.001 0.000 0.208 19 L C 2.061 178.906 176.870 -0.042 0.000 1.095 19 L CA 0.891 55.688 54.840 -0.073 0.000 0.770 19 L CB -0.570 41.438 42.059 -0.085 0.000 0.914 19 L HN 0.241 nan 8.230 nan 0.000 0.439 20 D N 0.471 120.847 120.400 -0.040 0.000 2.084 20 D HA -0.164 4.476 4.640 0.001 0.000 0.194 20 D C 2.251 178.527 176.300 -0.042 0.000 0.990 20 D CA 1.605 55.590 54.000 -0.024 0.000 0.826 20 D CB -0.025 40.761 40.800 -0.024 0.000 0.971 20 D HN 0.280 nan 8.370 nan 0.000 0.453 21 A N 1.271 124.060 122.820 -0.050 0.000 1.908 21 A HA -0.117 4.204 4.320 0.001 0.000 0.218 21 A C 2.344 179.878 177.584 -0.083 0.000 1.181 21 A CA 2.547 54.548 52.037 -0.060 0.000 0.627 21 A CB -0.830 18.140 19.000 -0.049 0.000 0.818 21 A HN 0.246 nan 8.150 nan 0.000 0.445 22 A N -0.492 122.274 122.820 -0.091 0.000 1.873 22 A HA -0.219 4.101 4.320 0.001 0.000 0.218 22 A C 2.290 179.785 177.584 -0.148 0.000 1.193 22 A CA 2.084 54.048 52.037 -0.122 0.000 0.629 22 A CB -0.628 18.297 19.000 -0.126 0.000 0.826 22 A HN 0.548 nan 8.150 nan 0.000 0.447 23 M N -1.494 118.044 119.600 -0.103 0.000 2.082 23 M HA -0.180 4.301 4.480 0.001 0.000 0.258 23 M C 2.231 178.442 176.300 -0.150 0.000 1.069 23 M CA 1.789 57.024 55.300 -0.109 0.000 1.102 23 M CB -0.446 32.129 32.600 -0.041 0.000 1.336 23 M HN 0.487 nan 8.290 nan 0.000 0.404 24 L N -0.056 121.093 121.223 -0.124 0.000 2.027 24 L HA -0.105 4.235 4.340 0.001 0.000 0.206 24 L C 2.157 178.917 176.870 -0.184 0.000 1.074 24 L CA 1.631 56.391 54.840 -0.134 0.000 0.745 24 L CB -0.587 41.413 42.059 -0.098 0.000 0.898 24 L HN 0.029 nan 8.230 nan 0.000 0.433 25 V N -0.405 119.401 119.914 -0.179 0.000 2.283 25 V HA -0.259 3.862 4.120 0.001 0.000 0.243 25 V C 2.531 178.468 176.094 -0.262 0.000 1.039 25 V CA 1.886 64.066 62.300 -0.200 0.000 1.016 25 V CB -0.545 31.203 31.823 -0.126 0.000 0.650 25 V HN 0.408 nan 8.190 nan 0.000 0.449 26 L N 0.235 121.266 121.223 -0.319 0.000 2.265 26 L HA -0.120 4.220 4.340 0.001 0.000 0.215 26 L C 2.684 179.213 176.870 -0.568 0.000 1.117 26 L CA 1.125 55.653 54.840 -0.520 0.000 0.782 26 L CB -0.790 40.771 42.059 -0.830 0.000 0.914 26 L HN 0.372 nan 8.230 nan 0.000 0.441 27 A N -0.043 122.527 122.820 -0.416 0.000 1.940 27 A HA -0.233 4.088 4.320 0.001 0.000 0.219 27 A C 1.812 179.252 177.584 -0.241 0.000 1.176 27 A CA 2.232 54.079 52.037 -0.317 0.000 0.631 27 A CB -0.274 18.578 19.000 -0.247 0.000 0.814 27 A HN 0.377 nan 8.150 nan 0.000 0.446 28 D N -2.246 117.998 120.400 -0.261 0.000 2.423 28 D HA 0.132 4.772 4.640 0.001 0.000 0.212 28 D C -0.147 176.127 176.300 -0.044 0.000 1.060 28 D CA 0.450 54.327 54.000 -0.206 0.000 0.872 28 D CB 0.000 40.600 40.800 -0.333 0.000 1.012 28 D HN 0.694 nan 8.370 nan 0.000 0.503 29 H N 0.723 119.720 119.070 -0.122 0.000 2.541 29 H HA 0.175 4.732 4.556 0.001 0.000 0.246 29 H C -1.661 173.596 175.328 -0.119 0.000 1.341 29 H CA -1.567 54.428 56.048 -0.089 0.000 1.469 29 H CB 1.927 31.646 29.762 -0.072 0.000 1.472 29 H HN -0.069 nan 8.280 nan 0.000 0.503 30 P HA -0.148 nan 4.420 nan 0.000 0.220 30 P C 1.331 178.714 177.300 0.137 0.000 1.148 30 P CA 1.219 64.344 63.100 0.042 0.000 0.803 30 P CB 0.215 32.060 31.700 0.241 0.000 0.782 31 T N -3.840 110.772 114.554 0.096 0.000 3.186 31 T HA 0.529 4.880 4.350 0.001 0.000 0.257 31 T C 0.839 175.568 174.700 0.048 0.000 1.029 31 T CA -0.481 61.668 62.100 0.081 0.000 0.916 31 T CB -0.519 68.383 68.868 0.057 0.000 1.041 31 T HN 0.066 nan 8.240 nan 0.000 0.562 32 A N 1.247 124.091 122.820 0.040 0.000 2.507 32 A HA 0.675 4.995 4.320 0.001 0.000 0.235 32 A C 0.849 178.448 177.584 0.024 0.000 1.070 32 A CA -0.168 51.887 52.037 0.031 0.000 0.768 32 A CB -0.322 18.702 19.000 0.039 0.000 1.011 32 A HN 0.863 nan 8.150 nan 0.000 0.502 33 A N 0.985 123.821 122.820 0.026 0.000 2.279 33 A HA 0.548 4.868 4.320 0.001 0.000 0.303 33 A C 1.097 178.697 177.584 0.027 0.000 1.108 33 A CA -0.521 51.536 52.037 0.034 0.000 0.830 33 A CB 0.174 19.202 19.000 0.047 0.000 1.106 33 A HN 0.957 nan 8.150 nan 0.000 0.493 34 L N 1.556 122.794 121.223 0.026 0.000 2.129 34 L HA -0.221 4.120 4.340 0.001 0.000 0.212 34 L C 2.627 179.520 176.870 0.039 0.000 1.087 34 L CA 1.710 56.544 54.840 -0.011 0.000 0.757 34 L CB -0.509 41.474 42.059 -0.126 0.000 0.896 34 L HN 0.950 nan 8.230 nan 0.000 0.434 35 G N -0.973 107.879 108.800 0.087 0.000 2.422 35 G HA2 -0.228 3.733 3.960 0.001 0.000 0.218 35 G HA3 -0.228 3.733 3.960 0.001 0.000 0.218 35 G C 1.205 176.133 174.900 0.047 0.000 1.140 35 G CA 0.654 45.803 45.100 0.083 0.000 0.775 35 G HN 0.289 nan 8.290 nan 0.000 0.545 36 D N 0.575 120.996 120.400 0.035 0.000 2.144 36 D HA -0.032 4.609 4.640 0.001 0.000 0.200 36 D C 2.576 178.881 176.300 0.008 0.000 0.978 36 D CA 0.399 54.414 54.000 0.025 0.000 0.833 36 D CB -0.027 40.793 40.800 0.033 0.000 0.961 36 D HN 0.366 nan 8.370 nan 0.000 0.470 37 I N 1.074 121.642 120.570 -0.004 0.000 2.252 37 I HA -0.210 3.961 4.170 0.001 0.000 0.245 37 I C 2.515 178.625 176.117 -0.011 0.000 1.102 37 I CA 0.790 62.075 61.300 -0.026 0.000 1.385 37 I CB -0.224 37.746 38.000 -0.051 0.000 1.064 37 I HN -0.097 nan 8.210 nan 0.000 0.414 38 A N 1.049 123.876 122.820 0.012 0.000 1.883 38 A HA -0.201 4.119 4.320 0.001 0.000 0.217 38 A C 2.582 180.177 177.584 0.018 0.000 1.186 38 A CA 2.026 54.079 52.037 0.027 0.000 0.624 38 A CB -0.906 18.129 19.000 0.057 0.000 0.822 38 A HN 0.426 nan 8.150 nan 0.000 0.444 39 A N -0.204 122.627 122.820 0.019 0.000 1.883 39 A HA 0.110 4.430 4.320 0.001 0.000 0.217 39 A C 2.487 180.072 177.584 0.002 0.000 1.186 39 A CA 2.297 54.342 52.037 0.013 0.000 0.624 39 A CB -1.027 17.982 19.000 0.016 0.000 0.822 39 A HN 1.154 nan 8.150 nan 0.000 0.444 40 A N -0.741 122.076 122.820 -0.006 0.000 2.014 40 A HA 0.301 4.621 4.320 0.001 0.000 0.218 40 A C 2.310 179.882 177.584 -0.020 0.000 1.163 40 A CA 1.701 53.728 52.037 -0.017 0.000 0.652 40 A CB -0.624 18.358 19.000 -0.030 0.000 0.808 40 A HN 0.995 nan 8.150 nan 0.000 0.449 41 A N -1.713 121.097 122.820 -0.018 0.000 2.021 41 A HA 0.411 4.731 4.320 0.001 0.000 0.216 41 A C 1.763 179.338 177.584 -0.015 0.000 1.163 41 A CA 1.270 53.294 52.037 -0.021 0.000 0.676 41 A CB -0.667 18.319 19.000 -0.023 0.000 0.818 41 A HN 1.862 nan 8.150 nan 0.000 0.453 42 G N -0.939 107.857 108.800 -0.006 0.000 2.203 42 G HA2 0.025 3.986 3.960 0.001 0.000 0.231 42 G HA3 0.025 3.986 3.960 0.001 0.000 0.231 42 G C 0.109 175.011 174.900 0.003 0.000 1.058 42 G CA 0.518 45.617 45.100 -0.002 0.000 0.781 42 G HN 1.777 nan 8.290 nan 0.000 0.496 43 V N -2.659 117.261 119.914 0.010 0.000 3.126 43 V HA 1.029 5.150 4.120 0.001 0.000 0.314 43 V C 0.801 176.920 176.094 0.041 0.000 1.138 43 V CA -0.436 61.877 62.300 0.021 0.000 1.034 43 V CB 1.736 33.567 31.823 0.014 0.000 1.075 43 V HN 1.391 nan 8.190 nan 0.000 0.442 44 G N -0.013 108.821 108.800 0.057 0.000 2.444 44 G HA2 0.514 4.474 3.960 0.001 0.000 0.268 44 G HA3 0.514 4.474 3.960 0.001 0.000 0.268 44 G C 0.829 175.788 174.900 0.098 0.000 1.203 44 G CA -0.059 45.082 45.100 0.067 0.000 0.835 44 G HN 1.540 nan 8.290 nan 0.000 0.543 45 R N 0.497 121.058 120.500 0.102 0.000 2.159 45 R HA -0.091 4.250 4.340 0.001 0.000 0.237 45 R C 2.604 179.026 176.300 0.203 0.000 1.131 45 R CA 2.354 58.551 56.100 0.162 0.000 0.982 45 R CB -1.123 29.258 30.300 0.136 0.000 0.868 45 R HN 0.573 nan 8.270 nan 0.000 0.453 46 S N 0.007 115.783 115.700 0.126 0.000 2.368 46 S HA -0.138 4.333 4.470 0.001 0.000 0.224 46 S C 2.201 176.890 174.600 0.147 0.000 1.029 46 S CA 1.574 59.840 58.200 0.109 0.000 0.988 46 S CB -0.178 63.060 63.200 0.062 0.000 0.838 46 S HN 0.682 nan 8.310 nan 0.000 0.462 47 T N 2.358 117.010 114.554 0.164 0.000 2.708 47 T HA -0.047 4.304 4.350 0.001 0.000 0.266 47 T C 1.991 176.897 174.700 0.343 0.000 1.037 47 T CA 1.213 63.462 62.100 0.248 0.000 1.146 47 T CB -0.490 68.503 68.868 0.209 0.000 0.865 47 T HN 0.164 nan 8.240 nan 0.000 0.435 48 V N 1.011 121.078 119.914 0.254 0.000 2.261 48 V HA -0.206 3.914 4.120 0.001 0.000 0.246 48 V C 2.168 178.393 176.094 0.219 0.000 1.047 48 V CA 1.868 64.317 62.300 0.248 0.000 1.015 48 V CB -0.712 31.194 31.823 0.138 0.000 0.642 48 V HN 0.555 nan 8.190 nan 0.000 0.446 49 H N -0.146 119.014 119.070 0.150 0.000 2.560 49 H HA -0.052 4.504 4.556 0.001 0.000 0.283 49 H C 2.208 177.565 175.328 0.048 0.000 1.028 49 H CA 1.534 57.644 56.048 0.103 0.000 1.221 49 H CB -0.101 29.699 29.762 0.065 0.000 1.363 49 H HN 0.443 nan 8.280 nan 0.000 0.594 50 R N -0.186 120.383 120.500 0.115 0.000 2.112 50 R HA 0.011 4.352 4.340 0.001 0.000 0.216 50 R C 1.585 177.722 176.300 -0.272 0.000 1.080 50 R CA 1.272 57.311 56.100 -0.101 0.000 0.996 50 R CB -1.098 29.078 30.300 -0.207 0.000 0.902 50 R HN 0.440 nan 8.270 nan 0.000 0.449 51 Y N -1.593 118.621 120.300 -0.143 0.000 2.476 51 Y HA 0.246 4.796 4.550 0.001 0.000 0.283 51 Y C 0.087 175.576 175.900 -0.686 0.000 1.109 51 Y CA 0.165 58.020 58.100 -0.409 0.000 1.246 51 Y CB 0.518 38.687 38.460 -0.485 0.000 1.068 51 Y HN 0.286 nan 8.280 nan 0.000 0.552 52 Y N -0.598 119.769 120.300 0.111 0.000 2.705 52 Y HA 0.345 4.896 4.550 0.001 0.000 0.355 52 Y C -2.179 173.706 175.900 -0.025 0.000 1.039 52 Y CA -3.326 54.789 58.100 0.026 0.000 1.233 52 Y CB 0.732 39.191 38.460 -0.002 0.000 1.103 52 Y HN -0.079 nan 8.280 nan 0.000 0.624 53 P HA -0.099 nan 4.420 nan 0.000 0.219 53 P C 0.487 177.865 177.300 0.129 0.000 1.146 53 P CA 1.772 64.938 63.100 0.111 0.000 0.808 53 P CB 0.481 32.221 31.700 0.067 0.000 0.779 54 E N -0.943 119.315 120.200 0.096 0.000 2.288 54 E HA 0.349 4.700 4.350 0.001 0.000 0.268 54 E C 0.674 177.303 176.600 0.047 0.000 0.885 54 E CA -0.774 55.672 56.400 0.077 0.000 0.767 54 E CB 0.609 30.351 29.700 0.070 0.000 1.220 54 E HN -0.132 nan 8.360 nan 0.000 0.427 55 R N 0.224 120.738 120.500 0.023 0.000 2.117 55 R HA -0.179 4.162 4.340 0.001 0.000 0.243 55 R C 2.281 178.587 176.300 0.009 0.000 1.143 55 R CA 2.849 58.949 56.100 -0.001 0.000 0.968 55 R CB -0.580 29.729 30.300 0.015 0.000 0.863 55 R HN 0.774 nan 8.270 nan 0.000 0.444 56 T N -1.642 112.928 114.554 0.027 0.000 2.881 56 T HA -0.105 4.245 4.350 0.001 0.000 0.270 56 T C 1.248 175.969 174.700 0.035 0.000 1.068 56 T CA 1.349 63.462 62.100 0.023 0.000 1.131 56 T CB -0.217 68.663 68.868 0.021 0.000 0.871 56 T HN 0.204 nan 8.240 nan 0.000 0.479 57 D N 1.218 121.661 120.400 0.071 0.000 2.097 57 D HA -0.020 4.620 4.640 0.001 0.000 0.195 57 D C 2.024 178.399 176.300 0.125 0.000 0.989 57 D CA 0.749 54.837 54.000 0.147 0.000 0.827 57 D CB -0.450 40.491 40.800 0.235 0.000 0.966 57 D HN 0.297 nan 8.370 nan 0.000 0.456 58 L N 0.651 121.837 121.223 -0.063 0.000 2.017 58 L HA -0.120 4.220 4.340 0.001 0.000 0.208 58 L C 2.029 178.753 176.870 -0.244 0.000 1.073 58 L CA 1.271 55.799 54.840 -0.520 0.000 0.745 58 L CB -0.737 40.990 42.059 -0.553 0.000 0.894 58 L HN -0.066 nan 8.230 nan 0.000 0.432 59 L N -0.046 121.127 121.223 -0.082 0.000 2.043 59 L HA -0.223 4.117 4.340 0.001 0.000 0.212 59 L C 2.789 179.662 176.870 0.005 0.000 1.075 59 L CA 1.994 56.838 54.840 0.006 0.000 0.752 59 L CB -1.189 40.888 42.059 0.030 0.000 0.891 59 L HN 0.408 nan 8.230 nan 0.000 0.432 60 R N -0.373 120.130 120.500 0.006 0.000 2.082 60 R HA -0.215 4.125 4.340 0.001 0.000 0.234 60 R C 2.192 178.521 176.300 0.047 0.000 1.136 60 R CA 1.847 57.963 56.100 0.027 0.000 0.935 60 R CB -0.355 29.974 30.300 0.047 0.000 0.842 60 R HN 0.320 nan 8.270 nan 0.000 0.430 61 A N 1.088 123.943 122.820 0.059 0.000 1.933 61 A HA -0.164 4.156 4.320 0.001 0.000 0.218 61 A C 2.097 179.725 177.584 0.074 0.000 1.175 61 A CA 1.368 53.458 52.037 0.089 0.000 0.628 61 A CB -0.640 18.458 19.000 0.163 0.000 0.814 61 A HN 0.430 nan 8.150 nan 0.000 0.444 62 L N -0.262 120.976 121.223 0.024 0.000 2.046 62 L HA -0.076 4.264 4.340 0.001 0.000 0.208 62 L C 2.697 179.642 176.870 0.124 0.000 1.077 62 L CA 2.204 57.089 54.840 0.075 0.000 0.747 62 L CB -0.756 41.332 42.059 0.048 0.000 0.896 62 L HN 0.344 nan 8.230 nan 0.000 0.432 63 A N -0.550 122.326 122.820 0.094 0.000 1.902 63 A HA -0.214 4.106 4.320 0.001 0.000 0.217 63 A C 2.419 180.071 177.584 0.112 0.000 1.181 63 A CA 1.742 53.829 52.037 0.084 0.000 0.623 63 A CB -0.543 18.472 19.000 0.024 0.000 0.818 63 A HN 0.490 nan 8.150 nan 0.000 0.443 64 R N -1.707 118.862 120.500 0.114 0.000 2.083 64 R HA -0.187 4.154 4.340 0.001 0.000 0.237 64 R C 2.321 178.742 176.300 0.200 0.000 1.137 64 R CA 1.799 57.988 56.100 0.148 0.000 0.951 64 R CB -0.576 29.799 30.300 0.124 0.000 0.851 64 R HN 0.778 nan 8.270 nan 0.000 0.434 65 H N 0.511 119.630 119.070 0.082 0.000 2.321 65 H HA -0.057 4.500 4.556 0.001 0.000 0.300 65 H C 1.892 177.257 175.328 0.063 0.000 1.087 65 H CA 1.710 57.796 56.048 0.063 0.000 1.319 65 H CB -0.230 29.557 29.762 0.041 0.000 1.379 65 H HN -0.087 nan 8.280 nan 0.000 0.501 66 V N 0.399 120.299 119.914 -0.024 0.000 2.407 66 V HA -0.259 3.861 4.120 0.001 0.000 0.248 66 V C 2.362 178.445 176.094 -0.018 0.000 1.055 66 V CA 2.256 64.508 62.300 -0.079 0.000 1.049 66 V CB -0.778 31.057 31.823 0.019 0.000 0.662 66 V HN 0.612 nan 8.190 nan 0.000 0.455 67 H N 0.595 119.648 119.070 -0.027 0.000 2.353 67 H HA -0.169 4.388 4.556 0.001 0.000 0.300 67 H C 2.008 177.328 175.328 -0.014 0.000 1.090 67 H CA 2.157 58.201 56.048 -0.008 0.000 1.327 67 H CB -0.199 29.572 29.762 0.015 0.000 1.383 67 H HN 0.386 nan 8.280 nan 0.000 0.508 68 D N 0.216 120.550 120.400 -0.111 0.000 2.097 68 D HA -0.142 4.498 4.640 0.001 0.000 0.195 68 D C 2.464 178.663 176.300 -0.169 0.000 0.989 68 D CA 1.240 55.149 54.000 -0.152 0.000 0.827 68 D CB -0.320 40.473 40.800 -0.011 0.000 0.966 68 D HN 0.405 nan 8.370 nan 0.000 0.456 69 L N 0.282 121.390 121.223 -0.191 0.000 2.046 69 L HA -0.162 4.179 4.340 0.001 0.000 0.208 69 L C 2.560 179.373 176.870 -0.095 0.000 1.077 69 L CA 1.047 55.791 54.840 -0.160 0.000 0.747 69 L CB -0.470 41.454 42.059 -0.225 0.000 0.896 69 L HN 0.013 nan 8.230 nan 0.000 0.432 70 S N 0.025 115.674 115.700 -0.085 0.000 2.368 70 S HA -0.191 4.280 4.470 0.001 0.000 0.225 70 S C 1.682 176.257 174.600 -0.042 0.000 1.030 70 S CA 1.802 59.995 58.200 -0.013 0.000 0.999 70 S CB -0.346 62.874 63.200 0.034 0.000 0.844 70 S HN 0.475 nan 8.310 nan 0.000 0.459 71 N N 0.763 119.370 118.700 -0.154 0.000 2.120 71 N HA -0.049 4.692 4.740 0.001 0.000 0.188 71 N C 2.049 177.507 175.510 -0.086 0.000 1.024 71 N CA 1.016 53.975 53.050 -0.151 0.000 0.852 71 N CB -0.309 38.005 38.487 -0.289 0.000 1.003 71 N HN 0.502 nan 8.380 nan 0.000 0.424 72 A N 1.223 123.993 122.820 -0.084 0.000 1.933 72 A HA -0.020 4.301 4.320 0.001 0.000 0.218 72 A C 2.315 179.882 177.584 -0.029 0.000 1.175 72 A CA 1.640 53.648 52.037 -0.048 0.000 0.628 72 A CB -0.706 18.268 19.000 -0.043 0.000 0.814 72 A HN 0.358 nan 8.150 nan 0.000 0.444 73 A N -0.095 122.712 122.820 -0.022 0.000 1.898 73 A HA -0.054 4.266 4.320 0.001 0.000 0.216 73 A C 2.125 179.709 177.584 -0.001 0.000 1.181 73 A CA 1.478 53.514 52.037 -0.001 0.000 0.620 73 A CB -0.550 18.463 19.000 0.021 0.000 0.819 73 A HN 0.486 nan 8.150 nan 0.000 0.442 74 I N -0.315 120.252 120.570 -0.005 0.000 2.252 74 I HA -0.208 3.962 4.170 0.001 0.000 0.245 74 I C 3.092 179.193 176.117 -0.026 0.000 1.102 74 I CA 1.504 62.793 61.300 -0.018 0.000 1.385 74 I CB -0.549 37.436 38.000 -0.026 0.000 1.064 74 I HN 0.544 nan 8.210 nan 0.000 0.414 75 E N 1.260 121.444 120.200 -0.026 0.000 2.077 75 E HA -0.240 4.111 4.350 0.001 0.000 0.193 75 E C 2.230 178.819 176.600 -0.017 0.000 0.989 75 E CA 1.298 57.684 56.400 -0.023 0.000 0.800 75 E CB -0.698 28.989 29.700 -0.022 0.000 0.746 75 E HN 0.470 nan 8.360 nan 0.000 0.452 76 R N -0.513 119.979 120.500 -0.014 0.000 2.120 76 R HA 0.051 4.392 4.340 0.001 0.000 0.234 76 R C 2.703 178.998 176.300 -0.009 0.000 1.123 76 R CA 1.040 57.135 56.100 -0.009 0.000 0.975 76 R CB -0.300 29.997 30.300 -0.006 0.000 0.866 76 R HN 0.444 nan 8.270 nan 0.000 0.446 77 A N 1.048 123.862 122.820 -0.011 0.000 2.121 77 A HA -0.137 4.184 4.320 0.001 0.000 0.218 77 A C 0.260 177.834 177.584 -0.017 0.000 1.154 77 A CA 0.663 52.693 52.037 -0.012 0.000 0.679 77 A CB -0.186 18.806 19.000 -0.014 0.000 0.795 77 A HN 0.402 nan 8.150 nan 0.000 0.458 78 D N -1.620 118.769 120.400 -0.019 0.000 3.038 78 D HA -0.119 4.522 4.640 0.001 0.000 0.229 78 D C -1.821 174.465 176.300 -0.024 0.000 1.182 78 D CA 0.847 54.836 54.000 -0.019 0.000 0.852 78 D CB -0.329 40.463 40.800 -0.014 0.000 0.932 78 D HN 0.276 nan 8.370 nan 0.000 0.406 79 P HA -0.063 nan 4.420 nan 0.000 0.226 79 P C 1.108 178.387 177.300 -0.035 0.000 1.153 79 P CA 1.331 64.405 63.100 -0.043 0.000 0.777 79 P CB 0.100 31.761 31.700 -0.064 0.000 0.794 80 T N -5.685 108.852 114.554 -0.027 0.000 3.107 80 T HA 0.157 4.507 4.350 0.001 0.000 0.249 80 T C 0.785 175.476 174.700 -0.016 0.000 1.096 80 T CA -0.216 61.871 62.100 -0.021 0.000 1.012 80 T CB -0.347 68.510 68.868 -0.018 0.000 0.977 80 T HN -0.071 nan 8.240 nan 0.000 0.527 81 S N 0.433 116.124 115.700 -0.016 0.000 2.489 81 S HA 0.616 5.086 4.470 0.001 0.000 0.291 81 S C 0.903 175.496 174.600 -0.011 0.000 1.151 81 S CA 0.360 58.553 58.200 -0.012 0.000 1.082 81 S CB 0.182 63.376 63.200 -0.010 0.000 1.019 81 S HN 1.079 nan 8.310 nan 0.000 0.492 82 G N 5.025 113.821 108.800 -0.008 0.000 2.692 82 G HA2 -0.189 3.771 3.960 0.001 0.000 0.248 82 G HA3 -0.189 3.771 3.960 0.001 0.000 0.248 82 G C -2.785 172.110 174.900 -0.007 0.000 1.340 82 G CA -0.685 44.411 45.100 -0.007 0.000 0.896 82 G HN 0.719 nan 8.290 nan 0.000 0.570 83 P HA 0.304 nan 4.420 nan 0.000 0.265 83 P C 1.281 178.576 177.300 -0.009 0.000 1.193 83 P CA -0.149 62.947 63.100 -0.006 0.000 0.765 83 P CB 0.799 32.497 31.700 -0.004 0.000 0.823 84 V N 1.943 121.851 119.914 -0.010 0.000 2.490 84 V HA -0.250 3.870 4.120 0.001 0.000 0.250 84 V C 1.927 178.013 176.094 -0.013 0.000 1.061 84 V CA 2.261 64.553 62.300 -0.014 0.000 1.064 84 V CB -1.015 30.800 31.823 -0.013 0.000 0.670 84 V HN 0.604 nan 8.190 nan 0.000 0.461 85 D N 0.588 120.982 120.400 -0.009 0.000 2.092 85 D HA -0.167 4.473 4.640 0.001 0.000 0.193 85 D C 2.150 178.445 176.300 -0.008 0.000 0.994 85 D CA 1.697 55.692 54.000 -0.009 0.000 0.828 85 D CB -0.188 40.609 40.800 -0.006 0.000 0.963 85 D HN 0.363 nan 8.370 nan 0.000 0.450 86 A N 0.258 123.075 122.820 -0.006 0.000 1.933 86 A HA 0.053 4.373 4.320 0.001 0.000 0.218 86 A C 2.322 179.901 177.584 -0.007 0.000 1.175 86 A CA 2.130 54.165 52.037 -0.003 0.000 0.628 86 A CB -0.947 18.052 19.000 -0.001 0.000 0.814 86 A HN 0.325 nan 8.150 nan 0.000 0.444 87 A N -0.305 122.507 122.820 -0.012 0.000 1.898 87 A HA -0.008 4.313 4.320 0.001 0.000 0.216 87 A C 2.165 179.735 177.584 -0.023 0.000 1.181 87 A CA 1.361 53.386 52.037 -0.019 0.000 0.620 87 A CB -0.591 18.394 19.000 -0.024 0.000 0.819 87 A HN 0.457 nan 8.150 nan 0.000 0.442 88 L N -0.880 120.330 121.223 -0.023 0.000 2.042 88 L HA -0.240 4.101 4.340 0.001 0.000 0.210 88 L C 2.855 179.721 176.870 -0.005 0.000 1.076 88 L CA 1.992 56.821 54.840 -0.018 0.000 0.749 88 L CB -0.390 41.661 42.059 -0.014 0.000 0.893 88 L HN 0.528 nan 8.230 nan 0.000 0.432 89 R N 0.092 120.586 120.500 -0.010 0.000 2.081 89 R HA -0.174 4.166 4.340 0.001 0.000 0.235 89 R C 2.427 178.725 176.300 -0.003 0.000 1.131 89 R CA 1.389 57.483 56.100 -0.010 0.000 0.960 89 R CB -0.102 30.195 30.300 -0.005 0.000 0.856 89 R HN 0.273 nan 8.270 nan 0.000 0.436 90 R N -0.077 120.423 120.500 -0.001 0.000 2.081 90 R HA -0.098 4.242 4.340 0.001 0.000 0.235 90 R C 2.330 178.632 176.300 0.004 0.000 1.131 90 R CA 1.664 57.765 56.100 0.001 0.000 0.960 90 R CB -0.413 29.885 30.300 -0.003 0.000 0.856 90 R HN 0.120 nan 8.270 nan 0.000 0.436 91 V N 0.642 120.555 119.914 -0.002 0.000 2.261 91 V HA -0.235 3.885 4.120 0.001 0.000 0.246 91 V C 2.430 178.558 176.094 0.057 0.000 1.047 91 V CA 1.743 64.046 62.300 0.004 0.000 1.015 91 V CB -0.436 31.357 31.823 -0.050 0.000 0.642 91 V HN 0.121 nan 8.190 nan 0.000 0.446 92 V N -0.314 119.635 119.914 0.057 0.000 2.282 92 V HA -0.338 3.782 4.120 0.001 0.000 0.249 92 V C 2.449 178.526 176.094 -0.029 0.000 1.057 92 V CA 2.458 64.757 62.300 -0.001 0.000 1.032 92 V CB -0.603 31.180 31.823 -0.067 0.000 0.645 92 V HN 0.616 nan 8.190 nan 0.000 0.447 93 E N 0.242 120.436 120.200 -0.010 0.000 2.077 93 E HA -0.210 4.140 4.350 0.001 0.000 0.193 93 E C 2.395 179.010 176.600 0.025 0.000 0.989 93 E CA 1.572 57.972 56.400 -0.000 0.000 0.800 93 E CB -0.149 29.557 29.700 0.010 0.000 0.746 93 E HN 0.752 nan 8.360 nan 0.000 0.452 94 S N 0.078 115.799 115.700 0.036 0.000 2.402 94 S HA -0.165 4.306 4.470 0.001 0.000 0.229 94 S C 1.871 176.526 174.600 0.092 0.000 1.021 94 S CA 0.742 58.973 58.200 0.051 0.000 0.974 94 S CB -0.068 63.156 63.200 0.039 0.000 0.800 94 S HN 0.152 nan 8.310 nan 0.000 0.484 95 Q N 0.666 120.536 119.800 0.117 0.000 2.137 95 Q HA 0.202 4.543 4.340 0.001 0.000 0.198 95 Q C 2.227 178.379 176.000 0.253 0.000 0.960 95 Q CA 0.759 56.692 55.803 0.217 0.000 0.847 95 Q CB -0.887 28.002 28.738 0.252 0.000 0.915 95 Q HN 0.543 nan 8.270 nan 0.000 0.448 96 L N 1.816 123.100 121.223 0.102 0.000 2.042 96 L HA -0.185 4.156 4.340 0.001 0.000 0.210 96 L C 1.341 178.339 176.870 0.213 0.000 1.076 96 L CA 1.893 56.792 54.840 0.099 0.000 0.749 96 L CB -0.465 41.563 42.059 -0.053 0.000 0.893 96 L HN 0.068 nan 8.230 nan 0.000 0.432 97 D N -0.897 119.579 120.400 0.126 0.000 2.269 97 D HA -0.106 4.534 4.640 0.001 0.000 0.208 97 D C 2.304 178.659 176.300 0.092 0.000 0.963 97 D CA 0.943 54.999 54.000 0.094 0.000 0.864 97 D CB -0.014 40.820 40.800 0.057 0.000 0.936 97 D HN 0.377 nan 8.370 nan 0.000 0.505 98 L N -0.087 121.208 121.223 0.120 0.000 2.217 98 L HA 0.086 4.426 4.340 0.001 0.000 0.211 98 L C 1.336 178.222 176.870 0.026 0.000 1.107 98 L CA 0.605 55.488 54.840 0.072 0.000 0.783 98 L CB -0.461 41.650 42.059 0.087 0.000 0.919 98 L HN 0.104 nan 8.230 nan 0.000 0.442 99 G N -0.744 108.103 108.800 0.078 0.000 2.757 99 G HA2 -0.184 3.777 3.960 0.001 0.000 0.638 99 G HA3 -0.184 3.777 3.960 0.001 0.000 0.638 99 G C -2.324 172.127 174.900 -0.748 0.000 1.344 99 G CA -0.423 44.573 45.100 -0.173 0.000 0.855 99 G HN -0.040 nan 8.290 nan 0.000 0.537 100 P HA 0.024 nan 4.420 nan 0.000 0.225 100 P C 2.001 179.039 177.300 -0.437 0.000 1.148 100 P CA 0.800 63.284 63.100 -1.027 0.000 0.779 100 P CB 0.104 31.492 31.700 -0.520 0.000 0.780 101 I N -0.587 119.814 120.570 -0.283 0.000 2.423 101 I HA -0.201 3.969 4.170 0.001 0.000 0.254 101 I C 1.944 178.054 176.117 -0.013 0.000 1.151 101 I CA 1.269 62.510 61.300 -0.099 0.000 1.421 101 I CB -0.623 37.317 38.000 -0.100 0.000 1.079 101 I HN -0.220 nan 8.210 nan 0.000 0.431 102 V N 0.263 120.122 119.914 -0.093 0.000 2.332 102 V HA -0.302 3.819 4.120 0.001 0.000 0.248 102 V C 2.400 178.439 176.094 -0.091 0.000 1.055 102 V CA 2.033 64.305 62.300 -0.046 0.000 1.038 102 V CB -0.576 31.280 31.823 0.056 0.000 0.651 102 V HN 0.407 nan 8.190 nan 0.000 0.450 103 L N -1.620 119.556 121.223 -0.079 0.000 2.095 103 L HA -0.095 4.245 4.340 0.001 0.000 0.204 103 L C 2.346 179.251 176.870 0.058 0.000 1.080 103 L CA 1.537 56.353 54.840 -0.040 0.000 0.759 103 L CB -0.604 41.403 42.059 -0.087 0.000 0.914 103 L HN 0.357 nan 8.230 nan 0.000 0.439 104 F N 1.431 121.327 119.950 -0.090 0.000 2.063 104 F HA -0.304 4.223 4.527 0.000 0.000 0.298 104 F C 2.373 178.180 175.800 0.012 0.000 1.109 104 F CA 2.400 60.372 58.000 -0.047 0.000 1.212 104 F CB -0.212 38.743 39.000 -0.075 0.000 0.973 104 F HN -0.053 nan 8.300 nan 0.000 0.480 105 V N -1.758 118.162 119.914 0.010 0.000 2.970 105 V HA -0.197 3.924 4.120 0.001 0.000 0.260 105 V C 1.749 177.804 176.094 -0.066 0.000 1.100 105 V CA 1.678 63.926 62.300 -0.086 0.000 1.122 105 V CB -1.652 30.212 31.823 0.067 0.000 0.721 105 V HN 0.608 nan 8.190 nan 0.000 0.483 106 Y N -0.911 119.313 120.300 -0.127 0.000 2.462 106 Y HA 0.304 4.855 4.550 0.001 0.000 0.261 106 Y C 1.749 177.612 175.900 -0.062 0.000 1.146 106 Y CA 0.227 58.251 58.100 -0.127 0.000 1.283 106 Y CB 0.310 38.629 38.460 -0.236 0.000 1.090 106 Y HN 0.250 nan 8.280 nan 0.000 0.526 107 Y N -0.340 119.768 120.300 -0.319 0.000 2.526 107 Y HA 0.164 4.715 4.550 0.000 0.000 0.265 107 Y C 0.649 176.368 175.900 -0.300 0.000 1.092 107 Y CA -0.319 57.589 58.100 -0.321 0.000 1.277 107 Y CB 0.313 38.679 38.460 -0.157 0.000 1.228 107 Y HN -0.102 nan 8.280 nan 0.000 0.507 108 E N 3.533 123.597 120.200 -0.226 0.000 2.585 108 E HA -0.066 4.284 4.350 0.001 0.000 0.252 108 E C -1.489 174.985 176.600 -0.209 0.000 0.981 108 E CA -0.871 55.356 56.400 -0.289 0.000 0.943 108 E CB 0.611 30.006 29.700 -0.509 0.000 0.923 108 E HN 0.153 nan 8.360 nan 0.000 0.486 109 P HA -0.213 nan 4.420 nan 0.000 0.216 109 P C 0.525 177.757 177.300 -0.113 0.000 1.153 109 P CA 0.925 63.953 63.100 -0.120 0.000 0.858 109 P CB -0.121 31.532 31.700 -0.078 0.000 0.789 126 E N 1.977 122.208 120.200 0.050 0.000 2.107 126 E HA 0.082 4.433 4.350 0.001 0.000 0.191 126 E C 1.984 178.576 176.600 -0.013 0.000 0.982 126 E CA 1.632 58.046 56.400 0.023 0.000 0.809 126 E CB -0.566 29.150 29.700 0.027 0.000 0.756 126 E HN 0.639 nan 8.360 nan 0.000 0.459 127 A N 0.548 123.355 122.820 -0.021 0.000 1.978 127 A HA -0.045 4.276 4.320 0.001 0.000 0.220 127 A C 2.456 179.978 177.584 -0.103 0.000 1.170 127 A CA 1.485 53.492 52.037 -0.050 0.000 0.636 127 A CB -0.461 18.512 19.000 -0.045 0.000 0.810 127 A HN 0.527 nan 8.150 nan 0.000 0.448 128 I N -0.483 120.000 120.570 -0.145 0.000 2.286 128 I HA -0.252 3.918 4.170 0.001 0.000 0.248 128 I C 2.701 178.679 176.117 -0.231 0.000 1.115 128 I CA 1.278 62.404 61.300 -0.291 0.000 1.392 128 I CB -0.218 37.526 38.000 -0.427 0.000 1.065 128 I HN 0.308 nan 8.210 nan 0.000 0.418 129 V N 0.593 120.432 119.914 -0.125 0.000 2.759 129 V HA -0.249 3.872 4.120 0.001 0.000 0.256 129 V C 2.522 178.579 176.094 -0.062 0.000 1.080 129 V CA 2.630 64.885 62.300 -0.075 0.000 1.101 129 V CB -1.149 30.661 31.823 -0.022 0.000 0.698 129 V HN 0.450 nan 8.190 nan 0.000 0.477 130 E N -0.562 119.598 120.200 -0.067 0.000 2.016 130 E HA -0.123 4.227 4.350 0.001 0.000 0.190 130 E C 2.448 179.011 176.600 -0.063 0.000 0.985 130 E CA 1.529 57.899 56.400 -0.051 0.000 0.802 130 E CB -0.925 28.748 29.700 -0.044 0.000 0.762 130 E HN 0.727 nan 8.360 nan 0.000 0.448 131 V N 0.295 120.152 119.914 -0.095 0.000 2.867 131 V HA -0.114 4.006 4.120 0.001 0.000 0.260 131 V C 2.370 178.408 176.094 -0.094 0.000 1.099 131 V CA 1.578 63.820 62.300 -0.097 0.000 1.122 131 V CB -0.358 31.386 31.823 -0.132 0.000 0.708 131 V HN 0.568 nan 8.190 nan 0.000 0.490 132 L N 0.185 121.343 121.223 -0.108 0.000 2.209 132 L HA 0.162 4.502 4.340 0.001 0.000 0.207 132 L C 1.466 178.318 176.870 -0.029 0.000 1.094 132 L CA 0.872 55.665 54.840 -0.078 0.000 0.790 132 L CB -0.788 41.210 42.059 -0.102 0.000 0.932 132 L HN 0.565 nan 8.230 nan 0.000 0.447 142 Y N 0.959 121.296 120.300 0.060 0.000 2.429 142 Y HA 0.643 5.194 4.550 0.000 0.000 0.342 142 Y C -1.781 174.168 175.900 0.082 0.000 1.004 142 Y CA -2.413 55.738 58.100 0.086 0.000 1.075 142 Y CB 2.127 40.727 38.460 0.233 0.000 1.214 142 Y HN 0.414 nan 8.280 nan 0.000 0.455 143 P HA 0.054 nan 4.420 nan 0.000 0.267 143 P C -2.658 174.777 177.300 0.226 0.000 1.201 143 P CA -0.941 62.253 63.100 0.157 0.000 0.775 143 P CB -0.151 31.599 31.700 0.083 0.000 0.854 144 P HA 0.090 nan 4.420 nan 0.000 0.264 144 P C 1.013 178.421 177.300 0.180 0.000 1.193 144 P CA 1.166 64.355 63.100 0.149 0.000 0.763 144 P CB 0.154 31.914 31.700 0.099 0.000 0.810 145 G N 2.252 111.152 108.800 0.167 0.000 2.234 145 G HA2 -0.288 3.673 3.960 0.001 0.000 0.260 145 G HA3 -0.288 3.673 3.960 0.001 0.000 0.260 145 G C 1.097 176.108 174.900 0.184 0.000 0.987 145 G CA 0.212 45.407 45.100 0.158 0.000 0.625 145 G HN 0.592 nan 8.290 nan 0.000 0.532 146 W N 1.210 122.539 121.300 0.049 0.000 2.358 146 W HA 0.043 4.704 4.660 0.000 0.000 0.303 146 W C 2.375 178.854 176.519 -0.066 0.000 1.208 146 W CA 2.335 59.682 57.345 0.004 0.000 1.274 146 W CB -0.511 28.953 29.460 0.007 0.000 1.138 146 W HN 0.547 nan 8.180 nan 0.000 0.515 147 A N 1.815 124.580 122.820 -0.093 0.000 1.902 147 A HA -0.276 4.045 4.320 0.001 0.000 0.217 147 A C 2.066 179.537 177.584 -0.188 0.000 1.181 147 A CA 2.260 54.166 52.037 -0.218 0.000 0.623 147 A CB -1.030 17.936 19.000 -0.058 0.000 0.818 147 A HN 0.539 nan 8.150 nan 0.000 0.443 148 R N -0.630 119.826 120.500 -0.073 0.000 2.092 148 R HA -0.047 4.294 4.340 0.001 0.000 0.231 148 R C 2.076 178.432 176.300 0.093 0.000 1.119 148 R CA 1.269 57.379 56.100 0.016 0.000 0.970 148 R CB -0.474 29.896 30.300 0.116 0.000 0.864 148 R HN 0.436 nan 8.270 nan 0.000 0.440 149 R N 0.783 121.255 120.500 -0.046 0.000 2.105 149 R HA -0.064 4.277 4.340 0.001 0.000 0.239 149 R C 2.330 178.465 176.300 -0.274 0.000 1.135 149 R CA 1.631 57.666 56.100 -0.109 0.000 0.967 149 R CB -0.337 29.764 30.300 -0.331 0.000 0.861 149 R HN 0.100 nan 8.270 nan 0.000 0.442 150 V N 0.623 120.204 119.914 -0.556 0.000 2.358 150 V HA -0.228 3.893 4.120 0.001 0.000 0.246 150 V C 1.901 177.851 176.094 -0.241 0.000 1.047 150 V CA 1.586 63.606 62.300 -0.466 0.000 1.035 150 V CB -0.555 30.933 31.823 -0.558 0.000 0.658 150 V HN 0.211 nan 8.190 nan 0.000 0.452 151 F N 0.022 119.765 119.950 -0.346 0.000 2.091 151 F HA -0.251 4.276 4.527 0.001 0.000 0.299 151 F C 1.997 177.537 175.800 -0.434 0.000 1.103 151 F CA 1.961 59.703 58.000 -0.430 0.000 1.228 151 F CB -0.376 38.276 39.000 -0.579 0.000 0.984 151 F HN 0.176 nan 8.300 nan 0.000 0.477 152 W N -0.082 121.207 121.300 -0.018 0.000 2.467 152 W HA 0.022 4.683 4.660 0.000 0.000 0.275 152 W C 2.531 178.993 176.519 -0.096 0.000 1.239 152 W CA 0.988 58.307 57.345 -0.044 0.000 1.266 152 W CB -0.705 28.849 29.460 0.157 0.000 1.112 152 W HN 0.098 nan 8.180 nan 0.000 0.576 153 A N 0.336 123.198 122.820 0.070 0.000 1.902 153 A HA -0.176 4.144 4.320 0.001 0.000 0.217 153 A C 1.911 179.428 177.584 -0.111 0.000 1.181 153 A CA 1.375 53.409 52.037 -0.005 0.000 0.623 153 A CB -0.953 18.016 19.000 -0.052 0.000 0.818 153 A HN 0.289 nan 8.150 nan 0.000 0.443 154 L N -1.081 120.002 121.223 -0.233 0.000 2.093 154 L HA -0.177 4.164 4.340 0.001 0.000 0.208 154 L C 2.757 179.395 176.870 -0.386 0.000 1.085 154 L CA 0.807 55.470 54.840 -0.295 0.000 0.755 154 L CB -0.504 41.347 42.059 -0.348 0.000 0.904 154 L HN 0.321 nan 8.230 nan 0.000 0.435 155 M N -0.428 118.862 119.600 -0.517 0.000 2.117 155 M HA -0.235 4.245 4.480 0.001 0.000 0.262 155 M C 2.299 178.312 176.300 -0.478 0.000 1.065 155 M CA 1.718 56.657 55.300 -0.600 0.000 1.114 155 M CB -1.064 31.240 32.600 -0.492 0.000 1.361 155 M HN 0.235 nan 8.290 nan 0.000 0.408 156 Q N 0.586 120.324 119.800 -0.103 0.000 2.030 156 Q HA -0.119 4.222 4.340 0.001 0.000 0.204 156 Q C 2.004 177.993 176.000 -0.019 0.000 0.986 156 Q CA 2.759 58.599 55.803 0.061 0.000 0.843 156 Q CB -0.494 28.270 28.738 0.042 0.000 0.904 156 Q HN 0.444 nan 8.270 nan 0.000 0.420 157 A N -0.005 122.764 122.820 -0.086 0.000 1.908 157 A HA -0.116 4.205 4.320 0.001 0.000 0.218 157 A C 2.347 179.866 177.584 -0.108 0.000 1.181 157 A CA 1.853 53.842 52.037 -0.080 0.000 0.627 157 A CB -1.592 17.352 19.000 -0.094 0.000 0.818 157 A HN 0.611 nan 8.150 nan 0.000 0.445 158 G N -1.616 107.054 108.800 -0.216 0.000 2.418 158 G HA2 -0.207 3.754 3.960 0.001 0.000 0.217 158 G HA3 -0.207 3.754 3.960 0.001 0.000 0.217 158 G C 1.425 176.223 174.900 -0.170 0.000 1.158 158 G CA 1.214 46.164 45.100 -0.251 0.000 0.771 158 G HN 0.532 nan 8.290 nan 0.000 0.545 159 Y N 1.167 121.439 120.300 -0.046 0.000 2.224 159 Y HA -0.022 4.528 4.550 0.000 0.000 0.289 159 Y C 2.886 178.768 175.900 -0.030 0.000 1.146 159 Y CA 1.010 59.091 58.100 -0.031 0.000 1.182 159 Y CB -0.201 38.246 38.460 -0.022 0.000 0.983 159 Y HN 0.152 nan 8.280 nan 0.000 0.524 160 E N -0.225 120.043 120.200 0.113 0.000 2.072 160 E HA -0.130 4.221 4.350 0.001 0.000 0.191 160 E C 2.449 179.065 176.600 0.027 0.000 0.985 160 E CA 1.033 57.467 56.400 0.057 0.000 0.801 160 E CB -0.480 29.241 29.700 0.035 0.000 0.750 160 E HN 0.411 nan 8.360 nan 0.000 0.452 161 A N 1.479 124.302 122.820 0.004 0.000 1.933 161 A HA -0.066 4.254 4.320 0.001 0.000 0.218 161 A C 2.415 180.000 177.584 0.002 0.000 1.175 161 A CA 1.875 53.907 52.037 -0.008 0.000 0.628 161 A CB -0.507 18.473 19.000 -0.033 0.000 0.814 161 A HN 0.257 nan 8.150 nan 0.000 0.444 162 A N 0.083 122.912 122.820 0.015 0.000 1.883 162 A HA -0.200 4.121 4.320 0.001 0.000 0.217 162 A C 2.089 179.688 177.584 0.026 0.000 1.186 162 A CA 1.916 53.968 52.037 0.026 0.000 0.624 162 A CB -0.509 18.526 19.000 0.058 0.000 0.822 162 A HN 0.533 nan 8.150 nan 0.000 0.444 163 K N -0.842 119.577 120.400 0.032 0.000 2.152 163 K HA -0.191 4.130 4.320 0.001 0.000 0.206 163 K C 1.467 178.074 176.600 0.012 0.000 1.048 163 K CA 1.511 57.809 56.287 0.018 0.000 0.933 163 K CB -0.184 32.328 32.500 0.019 0.000 0.721 163 K HN 0.464 nan 8.250 nan 0.000 0.447 164 D N -1.294 119.113 120.400 0.011 0.000 2.347 164 D HA -0.021 4.619 4.640 0.001 0.000 0.215 164 D C 0.945 177.248 176.300 0.005 0.000 0.976 164 D CA 1.092 55.096 54.000 0.007 0.000 0.884 164 D CB 0.436 41.239 40.800 0.005 0.000 0.915 164 D HN 0.352 nan 8.370 nan 0.000 0.526 165 G N -0.661 108.142 108.800 0.005 0.000 2.192 165 G HA2 -0.220 3.740 3.960 0.001 0.000 0.193 165 G HA3 -0.220 3.740 3.960 0.001 0.000 0.193 165 G C 0.332 175.234 174.900 0.004 0.000 0.999 165 G CA 0.030 45.133 45.100 0.005 0.000 0.659 165 G HN 0.187 nan 8.290 nan 0.000 0.503 166 M N 1.529 121.129 119.600 0.000 0.000 2.239 166 M HA 0.229 4.709 4.480 0.001 0.000 0.348 166 M C -2.041 174.259 176.300 0.000 0.000 1.239 166 M CA -0.880 54.418 55.300 -0.003 0.000 1.114 166 M CB -0.145 32.447 32.600 -0.014 0.000 1.641 166 M HN -0.048 nan 8.290 nan 0.000 0.453 167 P HA 0.088 nan 4.420 nan 0.000 0.269 167 P C 0.352 177.663 177.300 0.018 0.000 1.209 167 P CA -0.070 63.042 63.100 0.019 0.000 0.776 167 P CB 0.527 32.247 31.700 0.033 0.000 0.876 168 R N 2.056 122.575 120.500 0.031 0.000 2.083 168 R HA -0.246 4.095 4.340 0.001 0.000 0.237 168 R C 1.995 178.318 176.300 0.038 0.000 1.137 168 R CA 1.759 57.875 56.100 0.027 0.000 0.951 168 R CB -0.673 29.649 30.300 0.037 0.000 0.851 168 R HN 0.592 nan 8.270 nan 0.000 0.434 169 H N 0.187 119.244 119.070 -0.023 0.000 2.387 169 H HA -0.124 4.433 4.556 0.001 0.000 0.299 169 H C 2.094 177.404 175.328 -0.031 0.000 1.090 169 H CA 2.197 58.230 56.048 -0.025 0.000 1.332 169 H CB -0.039 29.712 29.762 -0.019 0.000 1.386 169 H HN 0.323 nan 8.280 nan 0.000 0.516 170 Q N -0.008 119.746 119.800 -0.077 0.000 2.084 170 Q HA -0.111 4.230 4.340 0.001 0.000 0.202 170 Q C 2.255 178.170 176.000 -0.141 0.000 0.978 170 Q CA 1.903 57.630 55.803 -0.126 0.000 0.844 170 Q CB -0.052 28.664 28.738 -0.038 0.000 0.898 170 Q HN 0.612 nan 8.270 nan 0.000 0.426 171 I N -0.061 120.446 120.570 -0.105 0.000 2.179 171 I HA -0.285 3.886 4.170 0.001 0.000 0.242 171 I C 2.253 178.279 176.117 -0.152 0.000 1.088 171 I CA 0.900 62.130 61.300 -0.117 0.000 1.357 171 I CB -0.292 37.649 38.000 -0.099 0.000 1.051 171 I HN 0.104 nan 8.210 nan 0.000 0.409 172 V N 0.810 120.631 119.914 -0.155 0.000 2.332 172 V HA -0.318 3.803 4.120 0.001 0.000 0.248 172 V C 2.106 178.091 176.094 -0.182 0.000 1.055 172 V CA 2.086 64.291 62.300 -0.159 0.000 1.038 172 V CB -0.706 31.046 31.823 -0.117 0.000 0.651 172 V HN 0.402 nan 8.190 nan 0.000 0.450 173 D N 0.409 120.658 120.400 -0.251 0.000 2.104 173 D HA -0.150 4.490 4.640 0.001 0.000 0.194 173 D C 2.227 178.437 176.300 -0.149 0.000 0.994 173 D CA 1.773 55.640 54.000 -0.222 0.000 0.830 173 D CB -0.417 40.212 40.800 -0.285 0.000 0.959 173 D HN 0.443 nan 8.370 nan 0.000 0.452 174 A N 0.420 123.155 122.820 -0.142 0.000 1.933 174 A HA -0.129 4.192 4.320 0.001 0.000 0.218 174 A C 2.388 179.901 177.584 -0.119 0.000 1.175 174 A CA 0.906 52.876 52.037 -0.112 0.000 0.628 174 A CB -0.669 18.270 19.000 -0.103 0.000 0.814 174 A HN 0.214 nan 8.150 nan 0.000 0.444 175 I N -0.887 119.594 120.570 -0.149 0.000 2.252 175 I HA -0.260 3.911 4.170 0.001 0.000 0.245 175 I C 2.669 178.704 176.117 -0.137 0.000 1.102 175 I CA 1.054 62.249 61.300 -0.176 0.000 1.385 175 I CB -0.302 37.551 38.000 -0.244 0.000 1.064 175 I HN 0.263 nan 8.210 nan 0.000 0.414 176 M N 0.129 119.660 119.600 -0.115 0.000 2.086 176 M HA -0.171 4.309 4.480 0.001 0.000 0.261 176 M C 2.463 178.727 176.300 -0.061 0.000 1.067 176 M CA 2.040 57.292 55.300 -0.079 0.000 1.116 176 M CB -1.499 31.057 32.600 -0.072 0.000 1.348 176 M HN 0.227 nan 8.290 nan 0.000 0.407 177 T N 0.228 114.744 114.554 -0.064 0.000 2.821 177 T HA -0.074 4.277 4.350 0.001 0.000 0.267 177 T C 2.082 176.759 174.700 -0.038 0.000 1.046 177 T CA 1.631 63.704 62.100 -0.045 0.000 1.139 177 T CB -0.175 68.665 68.868 -0.047 0.000 0.871 177 T HN 0.344 nan 8.240 nan 0.000 0.454 178 S N 1.393 117.060 115.700 -0.055 0.000 2.368 178 S HA 0.053 4.524 4.470 0.001 0.000 0.225 178 S C 2.022 176.600 174.600 -0.037 0.000 1.030 178 S CA 0.793 58.965 58.200 -0.048 0.000 0.999 178 S CB -0.450 62.706 63.200 -0.073 0.000 0.844 178 S HN 0.347 nan 8.310 nan 0.000 0.459 179 L N 0.850 122.043 121.223 -0.051 0.000 2.083 179 L HA -0.127 4.214 4.340 0.001 0.000 0.209 179 L C 2.627 179.498 176.870 0.001 0.000 1.083 179 L CA 1.180 56.001 54.840 -0.032 0.000 0.752 179 L CB -0.795 41.246 42.059 -0.031 0.000 0.899 179 L HN 0.309 nan 8.230 nan 0.000 0.433 180 T N -1.573 112.979 114.554 -0.003 0.000 2.896 180 T HA -0.062 4.289 4.350 0.001 0.000 0.263 180 T C 1.520 176.234 174.700 0.023 0.000 1.050 180 T CA 1.510 63.616 62.100 0.011 0.000 1.140 180 T CB 0.070 68.938 68.868 -0.000 0.000 0.877 180 T HN 0.476 nan 8.240 nan 0.000 0.457 181 S N -0.683 115.028 115.700 0.018 0.000 2.893 181 S HA 0.549 5.019 4.470 0.001 0.000 0.258 181 S C 0.866 175.484 174.600 0.030 0.000 1.034 181 S CA 0.039 58.254 58.200 0.025 0.000 1.167 181 S CB 0.497 63.705 63.200 0.014 0.000 1.137 181 S HN 0.743 nan 8.310 nan 0.000 0.650 182 G N 2.790 111.608 108.800 0.030 0.000 2.796 182 G HA2 -0.207 3.753 3.960 0.001 0.000 0.226 182 G HA3 -0.207 3.753 3.960 0.001 0.000 0.226 182 G C 0.292 175.201 174.900 0.015 0.000 1.381 182 G CA -0.066 45.054 45.100 0.034 0.000 0.867 182 G HN 1.155 nan 8.290 nan 0.000 0.552 183 I N -1.773 118.807 120.570 0.018 0.000 4.181 183 I HA 0.547 4.717 4.170 0.001 0.000 0.331 183 I C 1.104 177.227 176.117 0.011 0.000 1.312 183 I CA 0.147 61.452 61.300 0.007 0.000 1.146 183 I CB 0.055 38.056 38.000 0.002 0.000 1.074 183 I HN 0.794 nan 8.210 nan 0.000 0.402 184 I N -0.220 120.362 120.570 0.020 0.000 3.145 184 I HA 0.715 4.885 4.170 0.001 0.000 0.313 184 I C -0.747 175.382 176.117 0.020 0.000 1.122 184 I CA -0.634 60.677 61.300 0.019 0.000 0.987 184 I CB 2.401 40.414 38.000 0.022 0.000 1.236 184 I HN 0.021 nan 8.210 nan 0.000 0.453 185 T N 1.298 115.861 114.554 0.016 0.000 2.841 185 T HA 0.798 5.148 4.350 0.001 0.000 0.283 185 T C -0.404 174.305 174.700 0.014 0.000 1.000 185 T CA -0.598 61.511 62.100 0.015 0.000 0.977 185 T CB 1.434 70.309 68.868 0.011 0.000 0.979 185 T HN 0.911 nan 8.240 nan 0.000 0.446 186 L N 0.000 121.232 121.223 0.015 0.000 2.949 186 L HA 0.000 4.340 4.340 0.001 0.000 0.249 186 L CA 0.000 54.848 54.840 0.013 0.000 0.813 186 L CB 0.000 42.065 42.059 0.010 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502