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 3d5n_1_F DATA FIRST_RESID 2 DATA SEQUENCE NIGVIILAAG XXXXXXXDKL LAKIDNTPII XRTIRIYGDL EKIIIVGKYV DATA SEQUENCE NEXLPLLXDQ IVIYNPFWNE GISTSLKLGL RFFKDYDAVL VALGDXPFVT DATA SEQUENCE KEDVNKIINT FKPNcKAVIP THKGERGNPV LISKSLFNEI EKLRGDVGAR DATA SEQUENCE VILNKIKIEE LcFIECSEGV LIDIDKKE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.625 175.510 0.191 0.000 1.280 2 N CA 0.000 53.017 53.050 -0.054 0.000 0.885 2 N CB 0.000 38.348 38.487 -0.231 0.000 1.341 3 I N 1.426 122.121 120.570 0.209 0.000 2.411 3 I HA 0.660 4.830 4.170 0.000 0.000 0.284 3 I C 0.824 176.909 176.117 -0.053 0.000 1.012 3 I CA -1.020 60.334 61.300 0.091 0.000 1.119 3 I CB 1.969 39.972 38.000 0.006 0.000 1.261 3 I HN 0.494 nan 8.210 nan 0.000 0.448 4 G N 5.160 113.670 108.800 -0.484 0.000 2.412 4 G HA2 0.599 4.559 3.960 0.000 0.000 0.318 4 G HA3 0.599 4.559 3.960 0.000 0.000 0.318 4 G C -0.741 173.633 174.900 -0.878 0.000 1.146 4 G CA -0.386 43.950 45.100 -1.273 0.000 0.882 4 G HN 0.303 nan 8.290 nan 0.000 0.501 5 V N 2.299 121.893 119.914 -0.532 0.000 2.370 5 V HA 0.348 4.468 4.120 0.000 0.000 0.283 5 V C -0.058 175.961 176.094 -0.126 0.000 1.023 5 V CA -0.476 61.659 62.300 -0.275 0.000 0.857 5 V CB 1.236 32.941 31.823 -0.196 0.000 0.985 5 V HN 0.563 nan 8.190 nan 0.000 0.443 6 I N 6.182 126.674 120.570 -0.130 0.000 2.328 6 I HA 0.423 4.593 4.170 0.000 0.000 0.287 6 I C -0.330 175.691 176.117 -0.160 0.000 1.012 6 I CA -0.209 61.059 61.300 -0.052 0.000 1.195 6 I CB 1.234 39.227 38.000 -0.012 0.000 1.350 6 I HN 0.450 nan 8.210 nan 0.000 0.464 7 I N 7.380 127.844 120.570 -0.176 0.000 2.287 7 I HA 0.213 4.383 4.170 0.000 0.000 0.290 7 I C -0.016 176.029 176.117 -0.120 0.000 1.069 7 I CA -0.417 60.764 61.300 -0.199 0.000 1.237 7 I CB 0.575 38.445 38.000 -0.218 0.000 1.418 7 I HN 0.362 nan 8.210 nan 0.000 0.481 8 L N 6.559 127.724 121.223 -0.096 0.000 2.456 8 L HA 0.230 4.570 4.340 0.000 0.000 0.277 8 L C 1.084 177.924 176.870 -0.050 0.000 1.124 8 L CA 0.116 54.920 54.840 -0.061 0.000 0.880 8 L CB 0.663 42.696 42.059 -0.044 0.000 1.192 8 L HN 0.734 nan 8.230 nan 0.000 0.463 9 A N 2.554 125.348 122.820 -0.043 0.000 2.508 9 A HA 0.499 4.819 4.320 0.000 0.000 0.257 9 A C 1.580 179.157 177.584 -0.012 0.000 1.226 9 A CA 0.569 52.587 52.037 -0.032 0.000 0.947 9 A CB 0.333 19.309 19.000 -0.040 0.000 1.079 9 A HN 0.755 nan 8.150 nan 0.000 0.531 10 A N -0.590 122.227 122.820 -0.006 0.000 1.973 10 A HA 0.584 4.904 4.320 0.000 0.000 0.210 10 A C 1.219 178.822 177.584 0.031 0.000 1.200 10 A CA 1.168 53.211 52.037 0.010 0.000 0.707 10 A CB -0.095 18.910 19.000 0.007 0.000 0.862 10 A HN 1.138 nan 8.150 nan 0.000 0.461 20 K N 0.529 120.784 120.400 -0.241 0.000 2.147 20 K HA 0.047 4.367 4.320 0.000 0.000 0.205 20 K C 1.855 178.383 176.600 -0.119 0.000 1.049 20 K CA 1.320 57.523 56.287 -0.141 0.000 0.936 20 K CB -0.088 32.358 32.500 -0.090 0.000 0.722 20 K HN 0.339 nan 8.250 nan 0.000 0.446 21 L N 1.618 122.765 121.223 -0.127 0.000 2.349 21 L HA -0.063 4.277 4.340 0.000 0.000 0.220 21 L C 1.972 178.786 176.870 -0.092 0.000 1.130 21 L CA 1.345 56.126 54.840 -0.098 0.000 0.791 21 L CB -0.484 41.524 42.059 -0.085 0.000 0.918 21 L HN 0.264 nan 8.230 nan 0.000 0.444 22 L N -1.658 119.499 121.223 -0.109 0.000 2.416 22 L HA 0.190 4.530 4.340 0.000 0.000 0.216 22 L C 1.418 178.245 176.870 -0.071 0.000 1.098 22 L CA -0.117 54.671 54.840 -0.088 0.000 0.840 22 L CB -0.552 41.447 42.059 -0.100 0.000 0.981 22 L HN 0.122 nan 8.230 nan 0.000 0.462 23 A N 1.239 124.015 122.820 -0.073 0.000 2.555 23 A HA 0.118 4.438 4.320 0.000 0.000 0.233 23 A C 0.180 177.740 177.584 -0.041 0.000 1.060 23 A CA 0.331 52.336 52.037 -0.053 0.000 0.759 23 A CB 0.057 19.028 19.000 -0.049 0.000 0.995 23 A HN 0.213 nan 8.150 nan 0.000 0.506 24 K N 0.673 121.055 120.400 -0.029 0.000 2.110 24 K HA 0.622 4.942 4.320 0.000 0.000 0.263 24 K C -1.051 175.545 176.600 -0.006 0.000 0.975 24 K CA -0.178 56.096 56.287 -0.021 0.000 0.895 24 K CB 1.618 34.108 32.500 -0.017 0.000 1.060 24 K HN 0.589 nan 8.250 nan 0.000 0.448 25 I N 1.885 122.454 120.570 -0.002 0.000 2.448 25 I HA 0.127 4.297 4.170 0.000 0.000 0.281 25 I C -0.072 176.058 176.117 0.022 0.000 1.027 25 I CA 0.217 61.531 61.300 0.024 0.000 1.111 25 I CB 1.354 39.378 38.000 0.040 0.000 1.236 25 I HN 0.980 nan 8.210 nan 0.000 0.452 26 D N 4.532 124.945 120.400 0.022 0.000 2.716 26 D HA -0.232 4.409 4.640 0.000 0.000 0.239 26 D C 0.667 176.971 176.300 0.007 0.000 1.125 26 D CA 0.919 54.929 54.000 0.017 0.000 0.681 26 D CB -1.682 39.134 40.800 0.026 0.000 1.070 26 D HN 0.858 nan 8.370 nan 0.000 0.432 27 N N -2.189 116.512 118.700 0.002 0.000 2.965 27 N HA -0.147 4.593 4.740 0.000 0.000 0.232 27 N C 0.465 175.971 175.510 -0.008 0.000 0.913 27 N CA 2.241 55.289 53.050 -0.003 0.000 0.981 27 N CB -1.776 36.710 38.487 -0.002 0.000 1.077 27 N HN 1.868 nan 8.380 nan 0.000 0.589 28 T N -2.067 112.481 114.554 -0.010 0.000 2.876 28 T HA 0.621 4.971 4.350 0.000 0.000 0.289 28 T C -3.084 171.600 174.700 -0.027 0.000 1.014 28 T CA -1.797 60.293 62.100 -0.017 0.000 0.986 28 T CB 3.366 72.225 68.868 -0.016 0.000 1.021 28 T HN -0.271 nan 8.240 nan 0.000 0.458 29 P HA 0.235 nan 4.420 nan 0.000 0.267 29 P C 0.900 178.167 177.300 -0.055 0.000 1.200 29 P CA -0.309 62.765 63.100 -0.042 0.000 0.772 29 P CB 0.443 32.119 31.700 -0.040 0.000 0.855 30 I N 1.461 121.991 120.570 -0.067 0.000 2.202 30 I HA -0.152 4.018 4.170 0.000 0.000 0.242 30 I C 1.617 177.679 176.117 -0.092 0.000 1.091 30 I CA 0.907 62.150 61.300 -0.095 0.000 1.368 30 I CB -0.364 37.578 38.000 -0.097 0.000 1.058 30 I HN 0.366 nan 8.210 nan 0.000 0.410 34 T N 2.475 116.997 114.554 -0.054 0.000 2.822 34 T HA -0.034 4.316 4.350 0.000 0.000 0.270 34 T C 1.888 176.675 174.700 0.144 0.000 1.064 34 T CA 1.414 63.523 62.100 0.015 0.000 1.131 34 T CB -0.101 68.766 68.868 -0.001 0.000 0.858 34 T HN 0.155 nan 8.240 nan 0.000 0.483 35 I N 0.222 120.843 120.570 0.085 0.000 2.406 35 I HA -0.086 4.084 4.170 0.000 0.000 0.249 35 I C 2.699 178.895 176.117 0.132 0.000 1.122 35 I CA 0.686 62.058 61.300 0.121 0.000 1.431 35 I CB -0.166 37.859 38.000 0.041 0.000 1.087 35 I HN 0.052 nan 8.210 nan 0.000 0.424 36 R N 0.845 121.378 120.500 0.055 0.000 2.103 36 R HA -0.212 4.128 4.340 0.000 0.000 0.242 36 R C 2.294 178.592 176.300 -0.003 0.000 1.142 36 R CA 1.649 57.763 56.100 0.023 0.000 0.960 36 R CB -1.252 29.045 30.300 -0.005 0.000 0.858 36 R HN 0.422 nan 8.270 nan 0.000 0.439 37 I N -0.380 120.157 120.570 -0.055 0.000 2.399 37 I HA -0.273 3.897 4.170 0.000 0.000 0.254 37 I C 1.160 177.040 176.117 -0.396 0.000 1.146 37 I CA 1.619 62.778 61.300 -0.236 0.000 1.412 37 I CB -0.230 37.566 38.000 -0.339 0.000 1.076 37 I HN 0.036 nan 8.210 nan 0.000 0.432 38 Y N 1.465 121.757 120.300 -0.013 0.000 2.457 38 Y HA 0.453 5.003 4.550 0.000 0.000 0.263 38 Y C 1.993 177.894 175.900 0.003 0.000 1.164 38 Y CA 0.125 58.221 58.100 -0.007 0.000 1.274 38 Y CB -0.664 37.789 38.460 -0.011 0.000 1.097 38 Y HN 0.346 nan 8.280 nan 0.000 0.523 39 G N 1.421 110.268 108.800 0.079 0.000 2.661 39 G HA2 -0.523 3.437 3.960 0.000 0.000 0.327 39 G HA3 -0.523 3.437 3.960 0.000 0.000 0.327 39 G C 0.929 175.875 174.900 0.077 0.000 1.320 39 G CA 0.919 46.054 45.100 0.059 0.000 0.997 39 G HN 0.436 nan 8.290 nan 0.000 0.543 40 D N 0.325 120.763 120.400 0.063 0.000 2.332 40 D HA 0.534 5.174 4.640 0.000 0.000 0.244 40 D C 1.304 177.655 176.300 0.085 0.000 1.136 40 D CA 0.996 55.036 54.000 0.068 0.000 0.884 40 D CB -0.223 40.610 40.800 0.054 0.000 0.906 40 D HN 0.617 nan 8.370 nan 0.000 0.520 41 L N 0.407 121.690 121.223 0.100 0.000 2.452 41 L HA 0.204 4.544 4.340 0.000 0.000 0.267 41 L C 0.943 177.887 176.870 0.122 0.000 1.188 41 L CA -0.673 54.233 54.840 0.109 0.000 0.821 41 L CB 1.184 43.317 42.059 0.123 0.000 1.102 41 L HN 0.166 nan 8.230 nan 0.000 0.470 42 E N 4.289 124.575 120.200 0.143 0.000 2.383 42 E HA 0.030 4.380 4.350 0.000 0.000 0.257 42 E C -0.731 176.000 176.600 0.218 0.000 1.079 42 E CA 0.302 56.837 56.400 0.225 0.000 0.934 42 E CB 0.348 30.242 29.700 0.324 0.000 0.978 42 E HN 0.449 nan 8.360 nan 0.000 0.462 43 K N 3.092 123.629 120.400 0.228 0.000 2.536 43 K HA 0.640 4.960 4.320 0.000 0.000 0.269 43 K C -0.388 176.261 176.600 0.080 0.000 0.965 43 K CA -0.881 55.511 56.287 0.175 0.000 0.860 43 K CB 1.366 33.887 32.500 0.035 0.000 1.423 43 K HN 0.331 nan 8.250 nan 0.000 0.438 44 I N -1.475 119.090 120.570 -0.009 0.000 3.074 44 I HA 0.703 4.873 4.170 0.000 0.000 0.310 44 I C -1.103 174.924 176.117 -0.150 0.000 1.153 44 I CA -1.538 59.637 61.300 -0.208 0.000 0.993 44 I CB 2.064 39.741 38.000 -0.539 0.000 1.237 44 I HN 0.811 nan 8.210 nan 0.000 0.443 45 I N 1.657 122.131 120.570 -0.160 0.000 2.533 45 I HA 0.635 4.805 4.170 0.000 0.000 0.290 45 I C -1.622 174.427 176.117 -0.113 0.000 1.056 45 I CA -0.468 60.760 61.300 -0.120 0.000 1.057 45 I CB 1.982 39.927 38.000 -0.092 0.000 1.240 45 I HN 0.560 nan 8.210 nan 0.000 0.423 46 I N 7.436 127.950 120.570 -0.093 0.000 2.336 46 I HA 0.625 4.795 4.170 0.000 0.000 0.292 46 I C 0.067 176.156 176.117 -0.046 0.000 0.991 46 I CA -0.867 60.388 61.300 -0.075 0.000 1.227 46 I CB 1.678 39.634 38.000 -0.074 0.000 1.366 46 I HN 0.664 nan 8.210 nan 0.000 0.466 47 V N 2.681 122.579 119.914 -0.026 0.000 3.158 47 V HA 1.041 5.161 4.120 0.000 0.000 0.315 47 V C -0.093 175.986 176.094 -0.026 0.000 1.148 47 V CA -0.054 62.242 62.300 -0.006 0.000 1.042 47 V CB 1.512 33.351 31.823 0.026 0.000 1.101 47 V HN 0.811 nan 8.190 nan 0.000 0.448 48 G N -0.302 108.455 108.800 -0.072 0.000 3.481 48 G HA2 0.195 4.155 3.960 0.000 0.000 0.180 48 G HA3 0.195 4.155 3.960 0.000 0.000 0.180 48 G C 0.598 175.164 174.900 -0.556 0.000 1.345 48 G CA 0.270 45.219 45.100 -0.252 0.000 1.104 48 G HN 0.889 nan 8.290 nan 0.000 0.749 49 K N -0.630 118.923 120.400 -1.411 0.000 2.189 49 K HA -0.148 4.172 4.320 0.000 0.000 0.207 49 K C 0.890 176.856 176.600 -1.055 0.000 1.046 49 K CA 1.612 56.850 56.287 -1.748 0.000 0.928 49 K CB -0.267 31.011 32.500 -2.038 0.000 0.720 49 K HN 0.411 nan 8.250 nan 0.000 0.458 50 Y N -0.523 119.565 120.300 -0.353 0.000 2.756 50 Y HA 0.071 4.621 4.550 0.000 0.000 0.300 50 Y C 1.200 177.018 175.900 -0.137 0.000 1.113 50 Y CA -0.437 57.539 58.100 -0.206 0.000 1.291 50 Y CB 0.341 38.703 38.460 -0.163 0.000 1.175 50 Y HN -0.146 nan 8.280 nan 0.000 0.534 51 V N 0.783 120.665 119.914 -0.054 0.000 2.282 51 V HA -0.393 3.727 4.120 0.000 0.000 0.249 51 V C 1.587 177.646 176.094 -0.059 0.000 1.057 51 V CA 2.729 65.010 62.300 -0.032 0.000 1.032 51 V CB -0.197 31.573 31.823 -0.089 0.000 0.645 51 V HN 0.617 nan 8.190 nan 0.000 0.447 52 N N -0.913 117.737 118.700 -0.084 0.000 2.166 52 N HA -0.109 4.631 4.740 0.000 0.000 0.186 52 N C 0.726 176.219 175.510 -0.027 0.000 1.019 52 N CA 1.030 54.040 53.050 -0.066 0.000 0.856 52 N CB 0.025 38.469 38.487 -0.072 0.000 0.993 52 N HN 0.634 nan 8.380 nan 0.000 0.426 56 P HA -0.040 nan 4.420 nan 0.000 0.220 56 P C 1.379 178.666 177.300 -0.022 0.000 1.144 56 P CA 1.490 64.575 63.100 -0.024 0.000 0.800 56 P CB 0.070 31.756 31.700 -0.024 0.000 0.772 57 L N -2.720 118.488 121.223 -0.024 0.000 2.628 57 L HA 0.184 4.524 4.340 0.000 0.000 0.229 57 L C 0.776 177.633 176.870 -0.022 0.000 1.137 57 L CA 0.007 54.834 54.840 -0.023 0.000 0.909 57 L CB -0.127 41.916 42.059 -0.027 0.000 1.137 57 L HN -0.060 nan 8.230 nan 0.000 0.470 61 Q N 0.427 120.219 119.800 -0.013 0.000 2.456 61 Q HA 0.501 4.841 4.340 0.000 0.000 0.283 61 Q C -0.133 175.841 176.000 -0.044 0.000 1.084 61 Q CA -0.741 55.049 55.803 -0.022 0.000 0.801 61 Q CB 2.568 31.288 28.738 -0.030 0.000 1.434 61 Q HN 0.143 nan 8.270 nan 0.000 0.419 62 I N 1.539 122.067 120.570 -0.069 0.000 2.436 62 I HA 0.128 4.298 4.170 0.000 0.000 0.289 62 I C -0.283 175.735 176.117 -0.165 0.000 1.083 62 I CA -0.333 60.893 61.300 -0.124 0.000 1.372 62 I CB 0.428 38.305 38.000 -0.204 0.000 1.408 62 I HN 0.081 nan 8.210 nan 0.000 0.516 63 V N 8.172 128.011 119.914 -0.125 0.000 2.384 63 V HA 0.427 4.547 4.120 0.000 0.000 0.287 63 V C 0.099 176.135 176.094 -0.097 0.000 1.020 63 V CA -0.507 61.730 62.300 -0.106 0.000 0.850 63 V CB 1.712 33.501 31.823 -0.056 0.000 0.987 63 V HN 0.467 nan 8.190 nan 0.000 0.436 64 I N 5.121 125.622 120.570 -0.115 0.000 2.321 64 I HA 0.352 4.522 4.170 0.000 0.000 0.291 64 I C -0.770 175.348 176.117 0.003 0.000 0.998 64 I CA -0.705 60.550 61.300 -0.075 0.000 1.227 64 I CB 1.220 39.136 38.000 -0.139 0.000 1.368 64 I HN 0.647 nan 8.210 nan 0.000 0.466 65 Y N 7.423 127.679 120.300 -0.073 0.000 2.327 65 Y HA 0.339 4.889 4.550 0.000 0.000 0.336 65 Y C -0.104 175.768 175.900 -0.048 0.000 1.035 65 Y CA -0.672 57.394 58.100 -0.057 0.000 1.165 65 Y CB 0.769 39.195 38.460 -0.057 0.000 1.181 65 Y HN 0.544 nan 8.280 nan 0.000 0.494 66 N N 8.615 126.895 118.700 -0.700 0.000 2.414 66 N HA 0.282 5.022 4.740 0.000 0.000 0.256 66 N C -2.136 172.793 175.510 -0.968 0.000 1.029 66 N CA -2.648 50.044 53.050 -0.597 0.000 0.948 66 N CB 1.415 39.774 38.487 -0.214 0.000 1.102 66 N HN 0.454 nan 8.380 nan 0.000 0.496 67 P HA -0.012 nan 4.420 nan 0.000 0.233 67 P C -0.144 176.666 177.300 -0.818 0.000 1.167 67 P CA 0.769 63.368 63.100 -0.834 0.000 0.770 67 P CB -0.038 31.166 31.700 -0.827 0.000 0.837 68 F N -0.197 119.612 119.950 -0.236 0.000 2.819 68 F HA 0.217 4.744 4.527 0.000 0.000 0.294 68 F C 1.949 177.629 175.800 -0.199 0.000 1.166 68 F CA -1.485 56.366 58.000 -0.247 0.000 1.374 68 F CB -1.292 37.616 39.000 -0.152 0.000 0.956 68 F HN 0.011 nan 8.300 nan 0.000 0.509 69 W N 0.046 121.284 121.300 -0.104 0.000 2.364 69 W HA -0.199 4.461 4.660 0.000 0.000 0.281 69 W C 1.461 177.964 176.519 -0.026 0.000 1.219 69 W CA 1.129 58.423 57.345 -0.085 0.000 1.220 69 W CB -0.883 28.492 29.460 -0.142 0.000 1.127 69 W HN 0.275 nan 8.180 nan 0.000 0.556 70 N N 1.609 120.090 118.700 -0.365 0.000 2.512 70 N HA -0.155 4.585 4.740 0.000 0.000 0.183 70 N C 1.088 176.546 175.510 -0.088 0.000 1.073 70 N CA 0.957 53.844 53.050 -0.272 0.000 0.911 70 N CB -0.124 37.982 38.487 -0.635 0.000 0.964 70 N HN 0.361 nan 8.380 nan 0.000 0.447 71 E N -0.287 119.881 120.200 -0.054 0.000 2.442 71 E HA 0.160 4.510 4.350 0.000 0.000 0.195 71 E C 0.502 177.108 176.600 0.010 0.000 1.030 71 E CA 0.141 56.527 56.400 -0.023 0.000 0.869 71 E CB 0.341 30.023 29.700 -0.029 0.000 0.857 71 E HN 0.399 nan 8.360 nan 0.000 0.505 72 G N 0.710 109.539 108.800 0.049 0.000 2.484 72 G HA2 -0.188 3.772 3.960 0.000 0.000 0.685 72 G HA3 -0.188 3.772 3.960 0.000 0.000 0.685 72 G C 0.128 175.056 174.900 0.046 0.000 1.294 72 G CA -0.554 44.575 45.100 0.048 0.000 0.879 72 G HN 0.056 nan 8.290 nan 0.000 0.646 73 I N 1.305 121.899 120.570 0.040 0.000 2.381 73 I HA -0.218 3.952 4.170 0.000 0.000 0.255 73 I C 2.872 178.996 176.117 0.012 0.000 1.140 73 I CA 3.120 64.437 61.300 0.027 0.000 1.404 73 I CB -0.151 37.861 38.000 0.020 0.000 1.075 73 I HN 1.035 nan 8.210 nan 0.000 0.433 74 S N -1.215 114.488 115.700 0.004 0.000 2.383 74 S HA -0.204 4.266 4.470 0.000 0.000 0.227 74 S C 2.127 176.720 174.600 -0.012 0.000 1.026 74 S CA 1.428 59.621 58.200 -0.011 0.000 0.981 74 S CB -1.500 61.689 63.200 -0.019 0.000 0.818 74 S HN 0.648 nan 8.310 nan 0.000 0.472 75 T N 0.004 114.561 114.554 0.004 0.000 2.777 75 T HA -0.038 4.312 4.350 0.000 0.000 0.266 75 T C 2.012 176.740 174.700 0.046 0.000 1.040 75 T CA 1.556 63.672 62.100 0.026 0.000 1.141 75 T CB -1.024 67.896 68.868 0.087 0.000 0.868 75 T HN 0.388 nan 8.240 nan 0.000 0.444 76 S N 1.602 117.323 115.700 0.035 0.000 2.368 76 S HA 0.042 4.512 4.470 0.000 0.000 0.225 76 S C 1.848 176.440 174.600 -0.013 0.000 1.030 76 S CA 1.052 59.258 58.200 0.011 0.000 0.999 76 S CB -0.573 62.630 63.200 0.006 0.000 0.844 76 S HN 0.379 nan 8.310 nan 0.000 0.459 77 L N 1.968 123.179 121.223 -0.021 0.000 2.056 77 L HA 0.018 4.358 4.340 0.000 0.000 0.207 77 L C 1.937 178.773 176.870 -0.056 0.000 1.078 77 L CA 1.752 56.566 54.840 -0.044 0.000 0.749 77 L CB -0.470 41.560 42.059 -0.049 0.000 0.901 77 L HN 0.085 nan 8.230 nan 0.000 0.433 78 K N -0.906 119.470 120.400 -0.041 0.000 2.097 78 K HA -0.154 4.166 4.320 0.000 0.000 0.205 78 K C 2.025 178.612 176.600 -0.021 0.000 1.050 78 K CA 1.318 57.580 56.287 -0.043 0.000 0.938 78 K CB -0.437 32.042 32.500 -0.035 0.000 0.718 78 K HN 0.224 nan 8.250 nan 0.000 0.442 79 L N 0.892 122.117 121.223 0.002 0.000 2.017 79 L HA -0.060 4.280 4.340 0.000 0.000 0.208 79 L C 2.180 179.049 176.870 -0.000 0.000 1.073 79 L CA 1.910 56.761 54.840 0.019 0.000 0.745 79 L CB -1.022 41.056 42.059 0.031 0.000 0.894 79 L HN 0.198 nan 8.230 nan 0.000 0.432 80 G N -1.213 107.574 108.800 -0.023 0.000 2.448 80 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 80 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 80 G C 1.532 176.457 174.900 0.042 0.000 1.135 80 G CA 0.681 45.767 45.100 -0.025 0.000 0.784 80 G HN 0.376 nan 8.290 nan 0.000 0.543 81 L N 0.464 121.679 121.223 -0.014 0.000 2.141 81 L HA 0.201 4.541 4.340 0.000 0.000 0.209 81 L C 2.560 179.429 176.870 -0.002 0.000 1.094 81 L CA 1.476 56.269 54.840 -0.079 0.000 0.763 81 L CB -0.405 41.516 42.059 -0.231 0.000 0.908 81 L HN 0.151 nan 8.230 nan 0.000 0.437 82 R N -1.736 118.776 120.500 0.020 0.000 2.189 82 R HA -0.176 4.164 4.340 0.000 0.000 0.223 82 R C 2.000 178.327 176.300 0.045 0.000 1.092 82 R CA 1.268 57.395 56.100 0.046 0.000 0.989 82 R CB -0.305 30.022 30.300 0.044 0.000 0.876 82 R HN 0.452 nan 8.270 nan 0.000 0.457 83 F N -0.906 118.934 119.950 -0.183 0.000 2.615 83 F HA 0.046 4.573 4.527 0.000 0.000 0.297 83 F C 0.165 175.641 175.800 -0.540 0.000 1.124 83 F CA 0.720 58.491 58.000 -0.381 0.000 1.451 83 F CB 0.446 39.104 39.000 -0.571 0.000 1.103 83 F HN -0.105 nan 8.300 nan 0.000 0.569 84 F N -0.135 119.785 119.950 -0.050 0.000 2.835 84 F HA 0.321 4.848 4.527 0.000 0.000 0.342 84 F C 1.549 177.459 175.800 0.183 0.000 1.202 84 F CA 0.049 57.925 58.000 -0.207 0.000 1.240 84 F CB -0.849 37.930 39.000 -0.367 0.000 1.005 84 F HN -0.177 nan 8.300 nan 0.000 0.507 85 K N 0.170 120.761 120.400 0.319 0.000 2.218 85 K HA -0.142 4.178 4.320 0.000 0.000 0.205 85 K C 1.473 178.289 176.600 0.359 0.000 1.046 85 K CA 2.136 58.659 56.287 0.393 0.000 0.933 85 K CB -1.645 30.985 32.500 0.216 0.000 0.728 85 K HN 0.555 nan 8.250 nan 0.000 0.454 86 D N -1.356 119.251 120.400 0.345 0.000 2.338 86 D HA 0.239 4.879 4.640 0.000 0.000 0.208 86 D C 0.854 177.286 176.300 0.221 0.000 0.997 86 D CA -0.234 53.896 54.000 0.216 0.000 0.880 86 D CB -0.245 40.636 40.800 0.135 0.000 0.980 86 D HN 0.520 nan 8.370 nan 0.000 0.509 87 Y N 1.510 121.890 120.300 0.134 0.000 2.554 87 Y HA 0.126 4.676 4.550 0.000 0.000 0.353 87 Y C 1.662 177.556 175.900 -0.010 0.000 1.269 87 Y CA 0.093 58.252 58.100 0.097 0.000 1.494 87 Y CB 0.444 38.999 38.460 0.159 0.000 1.365 87 Y HN 0.078 nan 8.280 nan 0.000 0.664 88 D N -0.005 120.483 120.400 0.147 0.000 2.123 88 D HA 0.167 4.807 4.640 0.000 0.000 0.200 88 D C 0.266 176.591 176.300 0.042 0.000 0.976 88 D CA 1.530 55.582 54.000 0.087 0.000 0.831 88 D CB 0.084 40.995 40.800 0.185 0.000 0.974 88 D HN 0.448 nan 8.370 nan 0.000 0.469 89 A N -0.210 122.652 122.820 0.069 0.000 2.601 89 A HA 0.537 4.857 4.320 0.000 0.000 0.291 89 A C -1.254 176.343 177.584 0.021 0.000 1.075 89 A CA -0.725 51.320 52.037 0.012 0.000 0.671 89 A CB 1.401 20.120 19.000 -0.468 0.000 1.277 89 A HN -0.017 nan 8.150 nan 0.000 0.417 90 V N -1.177 118.747 119.914 0.016 0.000 2.769 90 V HA 0.853 4.973 4.120 0.000 0.000 0.312 90 V C -0.779 175.213 176.094 -0.169 0.000 1.061 90 V CA -0.853 61.343 62.300 -0.172 0.000 0.931 90 V CB 1.491 33.197 31.823 -0.194 0.000 1.010 90 V HN 1.109 nan 8.190 nan 0.000 0.433 91 L N 4.600 125.708 121.223 -0.192 0.000 2.262 91 L HA 0.598 4.938 4.340 0.000 0.000 0.288 91 L C -0.202 176.588 176.870 -0.135 0.000 1.035 91 L CA -0.049 54.716 54.840 -0.125 0.000 0.820 91 L CB 1.285 43.302 42.059 -0.070 0.000 1.204 91 L HN 0.661 nan 8.230 nan 0.000 0.424 92 V N 5.221 125.076 119.914 -0.099 0.000 2.408 92 V HA 0.698 4.818 4.120 0.000 0.000 0.267 92 V C 0.632 176.675 176.094 -0.085 0.000 1.047 92 V CA -0.190 62.051 62.300 -0.097 0.000 0.937 92 V CB 0.328 32.109 31.823 -0.069 0.000 0.999 92 V HN 0.894 nan 8.190 nan 0.000 0.472 93 A N 5.824 128.554 122.820 -0.149 0.000 2.356 93 A HA 0.920 5.240 4.320 0.000 0.000 0.323 93 A C -1.103 176.424 177.584 -0.095 0.000 1.119 93 A CA -0.675 51.281 52.037 -0.136 0.000 0.790 93 A CB 1.275 20.009 19.000 -0.443 0.000 1.273 93 A HN 0.606 nan 8.150 nan 0.000 0.452 94 L N 1.587 122.794 121.223 -0.027 0.000 2.307 94 L HA 0.511 4.851 4.340 0.000 0.000 0.284 94 L C 1.531 178.387 176.870 -0.023 0.000 1.023 94 L CA 0.354 55.180 54.840 -0.023 0.000 0.810 94 L CB 1.350 43.410 42.059 0.002 0.000 1.231 94 L HN 0.897 nan 8.230 nan 0.000 0.423 95 G N 0.991 109.768 108.800 -0.038 0.000 2.625 95 G HA2 -0.084 3.876 3.960 0.000 0.000 0.214 95 G HA3 -0.084 3.876 3.960 0.000 0.000 0.214 95 G C 0.382 175.255 174.900 -0.046 0.000 1.132 95 G CA 0.270 45.345 45.100 -0.042 0.000 0.782 95 G HN 0.701 nan 8.290 nan 0.000 0.538 99 F N 0.594 120.537 119.950 -0.013 0.000 2.678 99 F HA 0.208 4.735 4.527 0.000 0.000 0.305 99 F C 1.159 176.930 175.800 -0.048 0.000 1.090 99 F CA -0.473 57.508 58.000 -0.032 0.000 1.272 99 F CB 0.115 39.094 39.000 -0.035 0.000 1.060 99 F HN -0.275 nan 8.300 nan 0.000 0.576 100 V N 0.969 120.909 119.914 0.043 0.000 3.139 100 V HA 0.149 4.269 4.120 0.000 0.000 0.307 100 V C 0.739 176.799 176.094 -0.057 0.000 1.095 100 V CA -0.052 62.243 62.300 -0.008 0.000 1.160 100 V CB 0.734 32.533 31.823 -0.040 0.000 1.003 100 V HN 0.397 nan 8.190 nan 0.000 0.489 101 T N -0.006 114.508 114.554 -0.066 0.000 2.912 101 T HA 0.440 4.790 4.350 0.000 0.000 0.288 101 T C 0.613 175.241 174.700 -0.119 0.000 1.030 101 T CA -0.944 61.111 62.100 -0.075 0.000 1.020 101 T CB 1.690 70.540 68.868 -0.031 0.000 1.056 101 T HN 0.549 nan 8.240 nan 0.000 0.480 102 K N 0.691 121.020 120.400 -0.118 0.000 2.113 102 K HA -0.188 4.132 4.320 0.000 0.000 0.208 102 K C 2.295 178.852 176.600 -0.071 0.000 1.047 102 K CA 2.027 58.243 56.287 -0.119 0.000 0.928 102 K CB -0.124 32.328 32.500 -0.080 0.000 0.716 102 K HN 0.907 nan 8.250 nan 0.000 0.446 103 E N 1.378 121.552 120.200 -0.043 0.000 2.077 103 E HA -0.244 4.106 4.350 0.000 0.000 0.193 103 E C 1.227 177.819 176.600 -0.014 0.000 0.989 103 E CA 1.463 57.852 56.400 -0.018 0.000 0.800 103 E CB -0.180 29.516 29.700 -0.006 0.000 0.746 103 E HN 0.185 nan 8.360 nan 0.000 0.452 104 D N 1.041 121.427 120.400 -0.024 0.000 2.104 104 D HA -0.145 4.495 4.640 0.000 0.000 0.194 104 D C 2.275 178.570 176.300 -0.009 0.000 0.994 104 D CA 1.617 55.612 54.000 -0.009 0.000 0.830 104 D CB -0.205 40.585 40.800 -0.016 0.000 0.959 104 D HN 0.151 nan 8.370 nan 0.000 0.452 105 V N 2.053 121.939 119.914 -0.048 0.000 2.255 105 V HA -0.254 3.866 4.120 0.000 0.000 0.247 105 V C 2.202 178.299 176.094 0.007 0.000 1.051 105 V CA 1.586 63.868 62.300 -0.030 0.000 1.018 105 V CB -0.577 31.189 31.823 -0.096 0.000 0.641 105 V HN 0.180 nan 8.190 nan 0.000 0.445 106 N N 0.306 119.006 118.700 0.000 0.000 2.061 106 N HA -0.238 4.502 4.740 0.000 0.000 0.193 106 N C 1.868 177.398 175.510 0.033 0.000 1.030 106 N CA 1.775 54.836 53.050 0.019 0.000 0.856 106 N CB -0.314 38.181 38.487 0.013 0.000 1.023 106 N HN 0.487 nan 8.380 nan 0.000 0.424 107 K N 0.863 121.282 120.400 0.032 0.000 2.032 107 K HA -0.011 4.309 4.320 0.000 0.000 0.209 107 K C 2.166 178.800 176.600 0.057 0.000 1.048 107 K CA 0.806 57.120 56.287 0.044 0.000 0.927 107 K CB -0.172 32.355 32.500 0.045 0.000 0.712 107 K HN 0.178 nan 8.250 nan 0.000 0.441 108 I N 1.113 121.715 120.570 0.053 0.000 2.113 108 I HA -0.292 3.878 4.170 0.000 0.000 0.238 108 I C 2.234 178.389 176.117 0.064 0.000 1.070 108 I CA 1.477 62.812 61.300 0.057 0.000 1.332 108 I CB -0.563 37.466 38.000 0.048 0.000 1.044 108 I HN 0.173 nan 8.210 nan 0.000 0.402 109 I N -0.638 119.964 120.570 0.055 0.000 2.361 109 I HA -0.234 3.936 4.170 0.000 0.000 0.251 109 I C 2.261 178.458 176.117 0.134 0.000 1.133 109 I CA 1.877 63.218 61.300 0.069 0.000 1.413 109 I CB -0.826 37.203 38.000 0.049 0.000 1.073 109 I HN 0.260 nan 8.210 nan 0.000 0.424 110 N N 1.680 120.439 118.700 0.099 0.000 2.188 110 N HA -0.138 4.602 4.740 0.000 0.000 0.184 110 N C 1.663 177.237 175.510 0.107 0.000 1.018 110 N CA 2.030 55.137 53.050 0.095 0.000 0.858 110 N CB -0.382 38.142 38.487 0.062 0.000 0.989 110 N HN 0.308 nan 8.380 nan 0.000 0.426 111 T N -0.025 114.593 114.554 0.107 0.000 3.025 111 T HA -0.094 4.256 4.350 0.000 0.000 0.270 111 T C 0.194 174.983 174.700 0.147 0.000 1.126 111 T CA 0.106 62.266 62.100 0.100 0.000 1.105 111 T CB -0.618 68.303 68.868 0.087 0.000 0.884 111 T HN 0.199 nan 8.240 nan 0.000 0.522 112 F N 3.657 123.606 119.950 -0.001 0.000 2.502 112 F HA 0.441 4.968 4.527 0.000 0.000 0.361 112 F C 0.524 176.318 175.800 -0.009 0.000 1.157 112 F CA -0.952 57.044 58.000 -0.007 0.000 1.096 112 F CB -0.884 38.117 39.000 0.001 0.000 1.141 112 F HN -0.047 nan 8.300 nan 0.000 0.579 113 K N 7.330 127.566 120.400 -0.275 0.000 2.295 113 K HA 0.561 4.881 4.320 0.000 0.000 0.239 113 K C -2.195 174.123 176.600 -0.470 0.000 0.991 113 K CA -0.995 55.092 56.287 -0.334 0.000 0.845 113 K CB 0.053 32.469 32.500 -0.141 0.000 1.197 113 K HN 0.342 nan 8.250 nan 0.000 0.441 114 P HA -0.206 nan 4.420 nan 0.000 0.223 114 P C 1.111 178.310 177.300 -0.167 0.000 1.144 114 P CA 1.877 64.813 63.100 -0.273 0.000 0.783 114 P CB -0.239 31.353 31.700 -0.180 0.000 0.771 115 N N -0.056 118.567 118.700 -0.129 0.000 2.250 115 N HA -0.049 4.691 4.740 0.000 0.000 0.181 115 N C 1.059 176.543 175.510 -0.043 0.000 1.017 115 N CA 0.775 53.784 53.050 -0.069 0.000 0.866 115 N CB -1.081 37.375 38.487 -0.051 0.000 0.985 115 N HN 0.192 nan 8.380 nan 0.000 0.429 116 c N 1.688 120.263 118.600 -0.041 0.000 2.663 116 c HA 0.231 4.801 4.570 0.000 0.000 0.398 116 c C 1.456 175.628 174.090 0.137 0.000 1.356 116 c CA -0.624 55.730 56.329 0.043 0.000 1.629 116 c CB -0.952 41.631 42.510 0.121 0.000 2.402 116 c HN 0.528 nan 8.230 nan 0.000 0.598 117 K N 1.562 122.011 120.400 0.082 0.000 2.418 117 K HA 0.281 4.601 4.320 0.000 0.000 0.195 117 K C 0.627 177.290 176.600 0.105 0.000 1.035 117 K CA 0.484 56.834 56.287 0.104 0.000 1.003 117 K CB 0.197 32.730 32.500 0.054 0.000 0.793 117 K HN 0.836 nan 8.250 nan 0.000 0.494 118 A N 0.398 123.258 122.820 0.067 0.000 2.582 118 A HA 0.420 4.740 4.320 0.000 0.000 0.297 118 A C -1.445 176.111 177.584 -0.046 0.000 1.059 118 A CA -0.735 51.307 52.037 0.008 0.000 0.705 118 A CB 1.437 20.427 19.000 -0.018 0.000 1.279 118 A HN -0.097 nan 8.150 nan 0.000 0.404 119 V N 3.026 122.913 119.914 -0.045 0.000 2.378 119 V HA 0.473 4.593 4.120 0.000 0.000 0.288 119 V C -0.331 175.737 176.094 -0.044 0.000 1.016 119 V CA -0.172 62.097 62.300 -0.053 0.000 0.840 119 V CB 1.128 32.960 31.823 0.016 0.000 0.994 119 V HN 0.674 nan 8.190 nan 0.000 0.431 120 I N 6.931 127.463 120.570 -0.065 0.000 2.354 120 I HA 0.409 4.579 4.170 0.000 0.000 0.292 120 I C -2.503 173.738 176.117 0.208 0.000 0.989 120 I CA -2.202 59.156 61.300 0.096 0.000 1.188 120 I CB 2.423 40.552 38.000 0.215 0.000 1.342 120 I HN 0.378 nan 8.210 nan 0.000 0.457 121 P HA 0.123 nan 4.420 nan 0.000 0.276 121 P C -0.528 176.880 177.300 0.181 0.000 1.230 121 P CA -0.046 63.146 63.100 0.153 0.000 0.776 121 P CB 0.880 32.646 31.700 0.110 0.000 0.888 122 T N 1.900 116.557 114.554 0.172 0.000 2.900 122 T HA 0.504 4.854 4.350 0.000 0.000 0.295 122 T C -1.822 172.971 174.700 0.154 0.000 1.044 122 T CA -0.484 61.697 62.100 0.136 0.000 0.995 122 T CB 0.464 69.383 68.868 0.086 0.000 1.072 122 T HN 0.457 nan 8.240 nan 0.000 0.473 123 H N 3.112 122.193 119.070 0.018 0.000 3.239 123 H HA 0.392 4.948 4.556 0.000 0.000 0.320 123 H C -0.556 174.769 175.328 -0.004 0.000 1.074 123 H CA -0.425 55.630 56.048 0.011 0.000 1.553 123 H CB 0.168 29.941 29.762 0.018 0.000 1.752 123 H HN 0.798 nan 8.280 nan 0.000 0.513 124 K N 4.040 124.239 120.400 -0.335 0.000 3.372 124 K HA -0.203 4.117 4.320 0.000 0.000 0.272 124 K C 0.953 177.477 176.600 -0.127 0.000 1.037 124 K CA 0.827 56.957 56.287 -0.261 0.000 0.777 124 K CB -1.641 30.659 32.500 -0.333 0.000 1.347 124 K HN 1.194 nan 8.250 nan 0.000 0.460 125 G N -0.210 108.524 108.800 -0.110 0.000 2.302 125 G HA2 -0.342 3.618 3.960 0.000 0.000 0.263 125 G HA3 -0.342 3.618 3.960 0.000 0.000 0.263 125 G C 0.010 174.853 174.900 -0.094 0.000 0.995 125 G CA 0.724 45.758 45.100 -0.111 0.000 0.622 125 G HN 0.438 nan 8.290 nan 0.000 0.538 126 E N 1.387 121.564 120.200 -0.038 0.000 2.316 126 E HA 0.306 4.656 4.350 0.000 0.000 0.275 126 E C 0.693 177.309 176.600 0.026 0.000 1.029 126 E CA -0.157 56.246 56.400 0.006 0.000 0.871 126 E CB 0.513 30.248 29.700 0.059 0.000 1.022 126 E HN 0.493 nan 8.360 nan 0.000 0.418 127 R N 1.769 122.284 120.500 0.027 0.000 2.221 127 R HA 0.469 4.809 4.340 0.000 0.000 0.327 127 R C 0.528 176.884 176.300 0.094 0.000 1.033 127 R CA -0.337 55.812 56.100 0.081 0.000 0.887 127 R CB 1.270 31.633 30.300 0.105 0.000 1.057 127 R HN 0.538 nan 8.270 nan 0.000 0.455 128 G N 1.807 110.673 108.800 0.110 0.000 3.135 128 G HA2 0.364 4.324 3.960 0.000 0.000 0.159 128 G HA3 0.364 4.324 3.960 0.000 0.000 0.159 128 G C -0.639 174.313 174.900 0.087 0.000 1.244 128 G CA -0.472 44.682 45.100 0.090 0.000 0.965 128 G HN 0.476 nan 8.290 nan 0.000 0.599 129 N N 0.269 119.015 118.700 0.076 0.000 2.455 129 N HA 0.455 5.195 4.740 0.000 0.000 0.278 129 N C -3.050 172.510 175.510 0.083 0.000 1.291 129 N CA -0.996 52.097 53.050 0.072 0.000 0.780 129 N CB 2.760 41.282 38.487 0.059 0.000 1.520 129 N HN 0.221 nan 8.380 nan 0.000 0.486 130 P HA 0.143 nan 4.420 nan 0.000 0.281 130 P C -0.426 176.910 177.300 0.059 0.000 1.252 130 P CA -0.163 62.990 63.100 0.089 0.000 0.778 130 P CB 0.898 32.693 31.700 0.159 0.000 0.895 131 V N 5.158 125.091 119.914 0.032 0.000 2.461 131 V HA 0.091 4.211 4.120 0.000 0.000 0.275 131 V C 0.828 176.908 176.094 -0.023 0.000 1.047 131 V CA -0.605 61.703 62.300 0.015 0.000 0.955 131 V CB 1.195 33.028 31.823 0.017 0.000 0.988 131 V HN 0.497 nan 8.190 nan 0.000 0.471 132 L N 7.376 128.572 121.223 -0.045 0.000 2.268 132 L HA 0.498 4.838 4.340 0.000 0.000 0.289 132 L C -0.352 176.439 176.870 -0.132 0.000 1.064 132 L CA 0.299 55.069 54.840 -0.117 0.000 0.824 132 L CB 0.425 42.389 42.059 -0.158 0.000 1.202 132 L HN 0.540 nan 8.230 nan 0.000 0.433 133 I N 4.193 124.706 120.570 -0.095 0.000 2.385 133 I HA 0.223 4.393 4.170 0.000 0.000 0.294 133 I C 0.773 176.931 176.117 0.068 0.000 0.988 133 I CA -0.352 60.944 61.300 -0.006 0.000 1.265 133 I CB 1.895 39.911 38.000 0.026 0.000 1.388 133 I HN 0.654 nan 8.210 nan 0.000 0.480 134 S N 4.223 119.982 115.700 0.099 0.000 2.652 134 S HA 0.392 4.862 4.470 0.000 0.000 0.270 134 S C 1.225 175.884 174.600 0.098 0.000 1.243 134 S CA -0.159 58.106 58.200 0.109 0.000 0.999 134 S CB 1.697 65.029 63.200 0.220 0.000 0.973 134 S HN 0.717 nan 8.310 nan 0.000 0.544 135 K N 1.395 121.583 120.400 -0.353 0.000 2.127 135 K HA -0.156 4.164 4.320 0.000 0.000 0.208 135 K C 2.484 178.855 176.600 -0.380 0.000 1.047 135 K CA 2.483 58.146 56.287 -1.040 0.000 0.927 135 K CB -1.992 30.120 32.500 -0.646 0.000 0.716 135 K HN 1.027 nan 8.250 nan 0.000 0.450 136 S N 0.670 116.318 115.700 -0.088 0.000 2.370 136 S HA -0.124 4.346 4.470 0.000 0.000 0.226 136 S C 2.023 176.684 174.600 0.102 0.000 1.033 136 S CA 1.561 59.769 58.200 0.014 0.000 1.011 136 S CB -0.325 62.894 63.200 0.032 0.000 0.852 136 S HN 0.347 nan 8.310 nan 0.000 0.457 137 L N 0.272 121.602 121.223 0.178 0.000 2.395 137 L HA 0.262 4.602 4.340 0.000 0.000 0.218 137 L C 2.006 179.042 176.870 0.276 0.000 1.130 137 L CA 0.650 55.606 54.840 0.193 0.000 0.826 137 L CB -1.136 41.017 42.059 0.157 0.000 0.941 137 L HN 0.135 nan 8.230 nan 0.000 0.451 138 F N 0.614 120.581 119.950 0.027 0.000 2.087 138 F HA -0.303 4.224 4.527 0.000 0.000 0.299 138 F C 2.387 178.202 175.800 0.025 0.000 1.100 138 F CA 1.319 59.337 58.000 0.030 0.000 1.226 138 F CB -0.977 38.049 39.000 0.043 0.000 0.983 138 F HN 0.280 nan 8.300 nan 0.000 0.479 139 N N 0.192 119.029 118.700 0.229 0.000 2.084 139 N HA -0.168 4.572 4.740 0.000 0.000 0.190 139 N C 2.173 177.732 175.510 0.081 0.000 1.030 139 N CA 1.733 54.857 53.050 0.124 0.000 0.849 139 N CB -0.854 37.687 38.487 0.090 0.000 1.012 139 N HN 0.474 nan 8.380 nan 0.000 0.423 140 E N 2.259 122.508 120.200 0.082 0.000 2.058 140 E HA -0.128 4.222 4.350 0.000 0.000 0.194 140 E C 1.811 178.431 176.600 0.032 0.000 0.997 140 E CA 1.163 57.594 56.400 0.052 0.000 0.801 140 E CB -0.744 28.990 29.700 0.056 0.000 0.746 140 E HN 0.296 nan 8.360 nan 0.000 0.450 141 I N 1.073 121.660 120.570 0.029 0.000 2.493 141 I HA -0.118 4.052 4.170 0.000 0.000 0.254 141 I C 2.427 178.534 176.117 -0.017 0.000 1.160 141 I CA 2.211 63.506 61.300 -0.008 0.000 1.445 141 I CB -1.070 36.902 38.000 -0.047 0.000 1.086 141 I HN 0.435 nan 8.210 nan 0.000 0.433 142 E N 1.282 121.480 120.200 -0.003 0.000 2.409 142 E HA -0.163 4.187 4.350 0.000 0.000 0.198 142 E C 2.155 178.749 176.600 -0.011 0.000 1.024 142 E CA 1.324 57.719 56.400 -0.008 0.000 0.861 142 E CB -0.990 28.718 29.700 0.014 0.000 0.788 142 E HN 0.725 nan 8.360 nan 0.000 0.521 143 K N -0.241 120.157 120.400 -0.003 0.000 2.459 143 K HA 0.437 4.757 4.320 0.000 0.000 0.193 143 K C 1.070 177.661 176.600 -0.015 0.000 1.030 143 K CA 0.349 56.632 56.287 -0.007 0.000 1.026 143 K CB -0.338 32.164 32.500 0.003 0.000 0.809 143 K HN 0.301 nan 8.250 nan 0.000 0.504 144 L N 1.054 122.266 121.223 -0.018 0.000 2.467 144 L HA 0.363 4.703 4.340 0.000 0.000 0.270 144 L C 0.612 177.462 176.870 -0.032 0.000 1.205 144 L CA 0.272 55.100 54.840 -0.021 0.000 0.828 144 L CB 0.841 42.888 42.059 -0.020 0.000 1.101 144 L HN 0.368 nan 8.230 nan 0.000 0.479 145 R N 0.129 120.611 120.500 -0.030 0.000 2.725 145 R HA 0.614 4.954 4.340 0.000 0.000 0.277 145 R C 0.043 176.325 176.300 -0.031 0.000 0.987 145 R CA 0.017 56.093 56.100 -0.040 0.000 0.901 145 R CB 1.915 32.191 30.300 -0.041 0.000 1.207 145 R HN 0.823 nan 8.270 nan 0.000 0.463 146 G N 1.903 110.681 108.800 -0.037 0.000 2.539 146 G HA2 -0.305 3.655 3.960 0.000 0.000 0.256 146 G HA3 -0.305 3.655 3.960 0.000 0.000 0.256 146 G C -0.402 174.493 174.900 -0.008 0.000 1.233 146 G CA 0.355 45.441 45.100 -0.023 0.000 0.936 146 G HN 0.625 nan 8.290 nan 0.000 0.571 147 D N 0.679 121.080 120.400 0.002 0.000 2.894 147 D HA 0.419 5.059 4.640 0.000 0.000 0.248 147 D C 1.997 178.303 176.300 0.010 0.000 1.291 147 D CA 0.812 54.819 54.000 0.012 0.000 0.840 147 D CB -0.029 40.784 40.800 0.022 0.000 1.044 147 D HN 0.808 nan 8.370 nan 0.000 0.484 148 V N -1.599 118.317 119.914 0.004 0.000 2.249 148 V HA 0.461 4.581 4.120 0.000 0.000 0.239 148 V C 1.325 177.423 176.094 0.006 0.000 1.038 148 V CA 0.882 63.185 62.300 0.005 0.000 1.005 148 V CB -1.264 30.559 31.823 0.001 0.000 0.646 148 V HN 0.399 nan 8.190 nan 0.000 0.455 149 G N -1.383 107.418 108.800 0.001 0.000 2.619 149 G HA2 0.301 4.261 3.960 0.000 0.000 0.686 149 G HA3 0.301 4.261 3.960 0.000 0.000 0.686 149 G C 0.420 175.320 174.900 0.000 0.000 1.256 149 G CA -0.157 44.944 45.100 0.000 0.000 0.826 149 G HN 1.359 nan 8.290 nan 0.000 0.619 150 A N 0.690 123.508 122.820 -0.004 0.000 1.978 150 A HA -0.055 4.265 4.320 0.000 0.000 0.220 150 A C 2.393 179.985 177.584 0.013 0.000 1.170 150 A CA 2.494 54.531 52.037 -0.001 0.000 0.636 150 A CB -0.474 18.519 19.000 -0.011 0.000 0.810 150 A HN 1.713 nan 8.150 nan 0.000 0.448 151 R N -0.224 120.287 120.500 0.020 0.000 2.249 151 R HA -0.070 4.270 4.340 0.000 0.000 0.230 151 R C 1.327 177.646 176.300 0.031 0.000 1.121 151 R CA 1.527 57.646 56.100 0.032 0.000 0.997 151 R CB -0.954 29.368 30.300 0.036 0.000 0.867 151 R HN 0.272 nan 8.270 nan 0.000 0.465 152 V N 1.544 121.472 119.914 0.023 0.000 2.358 152 V HA -0.192 3.928 4.120 0.000 0.000 0.246 152 V C 2.367 178.477 176.094 0.025 0.000 1.047 152 V CA 1.660 63.973 62.300 0.022 0.000 1.035 152 V CB -0.393 31.439 31.823 0.015 0.000 0.658 152 V HN 0.303 nan 8.190 nan 0.000 0.452 153 I N -0.423 120.162 120.570 0.024 0.000 2.333 153 I HA -0.157 4.013 4.170 0.000 0.000 0.246 153 I C 2.312 178.450 176.117 0.035 0.000 1.106 153 I CA 1.185 62.502 61.300 0.028 0.000 1.411 153 I CB -0.370 37.647 38.000 0.028 0.000 1.082 153 I HN 0.220 nan 8.210 nan 0.000 0.420 154 L N 0.999 122.245 121.223 0.037 0.000 2.081 154 L HA -0.247 4.093 4.340 0.000 0.000 0.212 154 L C 2.218 179.122 176.870 0.055 0.000 1.080 154 L CA 1.272 56.139 54.840 0.045 0.000 0.754 154 L CB -0.858 41.233 42.059 0.054 0.000 0.893 154 L HN 0.386 nan 8.230 nan 0.000 0.433 155 N N 0.436 119.168 118.700 0.053 0.000 2.244 155 N HA -0.155 4.585 4.740 0.000 0.000 0.183 155 N C 2.122 177.660 175.510 0.046 0.000 1.016 155 N CA 1.712 54.794 53.050 0.055 0.000 0.866 155 N CB -0.316 38.198 38.487 0.045 0.000 0.980 155 N HN 0.391 nan 8.380 nan 0.000 0.430 156 K N 2.340 122.763 120.400 0.039 0.000 2.002 156 K HA -0.029 4.291 4.320 0.000 0.000 0.209 156 K C 1.412 178.033 176.600 0.035 0.000 1.048 156 K CA 1.211 57.518 56.287 0.033 0.000 0.930 156 K CB -1.539 30.979 32.500 0.030 0.000 0.714 156 K HN 0.522 nan 8.250 nan 0.000 0.438 157 I N -1.276 119.316 120.570 0.036 0.000 2.948 157 I HA 0.413 4.583 4.170 0.000 0.000 0.290 157 I C 0.363 176.502 176.117 0.037 0.000 1.226 157 I CA -0.440 60.880 61.300 0.033 0.000 1.413 157 I CB 0.187 38.204 38.000 0.028 0.000 1.352 157 I HN 0.331 nan 8.210 nan 0.000 0.597 158 K N 4.939 125.359 120.400 0.032 0.000 2.218 158 K HA 0.262 4.582 4.320 0.000 0.000 0.276 158 K C 0.404 177.029 176.600 0.041 0.000 1.022 158 K CA -0.063 56.246 56.287 0.038 0.000 0.946 158 K CB 0.881 33.399 32.500 0.030 0.000 1.000 158 K HN 0.788 nan 8.250 nan 0.000 0.468 159 I N 2.300 122.908 120.570 0.065 0.000 2.399 159 I HA -0.195 3.975 4.170 0.000 0.000 0.254 159 I C 2.360 178.512 176.117 0.058 0.000 1.146 159 I CA 2.769 64.124 61.300 0.091 0.000 1.412 159 I CB -0.355 37.718 38.000 0.122 0.000 1.076 159 I HN 0.837 nan 8.210 nan 0.000 0.432 160 E N 0.569 120.793 120.200 0.040 0.000 2.515 160 E HA 0.113 4.463 4.350 0.000 0.000 0.201 160 E C 1.428 178.034 176.600 0.010 0.000 1.071 160 E CA 1.202 57.618 56.400 0.027 0.000 0.880 160 E CB -1.291 28.422 29.700 0.021 0.000 0.828 160 E HN 0.796 nan 8.360 nan 0.000 0.540 161 E N -0.924 119.276 120.200 0.000 0.000 3.083 161 E HA 0.515 4.865 4.350 0.000 0.000 0.168 161 E C 0.051 176.625 176.600 -0.044 0.000 0.934 161 E CA 0.082 56.473 56.400 -0.014 0.000 1.361 161 E CB -0.079 29.620 29.700 -0.002 0.000 1.032 161 E HN 0.446 nan 8.360 nan 0.000 0.447 162 L N 1.348 122.513 121.223 -0.095 0.000 2.433 162 L HA 0.530 4.870 4.340 0.000 0.000 0.256 162 L C -0.621 175.936 176.870 -0.521 0.000 1.063 162 L CA -1.254 53.439 54.840 -0.245 0.000 0.922 162 L CB 0.290 42.227 42.059 -0.205 0.000 1.238 162 L HN 0.295 nan 8.230 nan 0.000 0.466 163 c N 3.593 121.973 118.600 -0.366 0.000 2.662 163 c HA 0.458 5.028 4.570 0.000 0.000 0.420 163 c C 0.279 174.059 174.090 -0.518 0.000 1.314 163 c CA -0.279 55.858 56.329 -0.320 0.000 1.963 163 c CB -0.902 41.556 42.510 -0.086 0.000 2.686 163 c HN 0.594 nan 8.230 nan 0.000 0.609 164 F N 2.244 122.225 119.950 0.051 0.000 2.598 164 F HA 0.780 5.307 4.527 0.000 0.000 0.327 164 F C 0.167 175.995 175.800 0.046 0.000 1.057 164 F CA -1.210 56.818 58.000 0.047 0.000 0.957 164 F CB 1.072 40.095 39.000 0.038 0.000 1.278 164 F HN 0.283 nan 8.300 nan 0.000 0.484 165 I N 1.869 122.590 120.570 0.251 0.000 2.690 165 I HA 0.141 4.311 4.170 0.000 0.000 0.286 165 I C -0.951 175.245 176.117 0.132 0.000 1.313 165 I CA -0.414 60.978 61.300 0.153 0.000 1.070 165 I CB 1.421 39.487 38.000 0.110 0.000 1.323 165 I HN 0.541 nan 8.210 nan 0.000 0.432 166 E N 5.318 125.581 120.200 0.105 0.000 2.529 166 E HA 0.137 4.487 4.350 0.000 0.000 0.259 166 E C -0.492 176.173 176.600 0.109 0.000 0.966 166 E CA 0.394 56.852 56.400 0.096 0.000 0.937 166 E CB 0.787 30.523 29.700 0.058 0.000 0.923 166 E HN 0.536 nan 8.360 nan 0.000 0.468 167 C N 1.428 120.816 119.300 0.146 0.000 3.235 167 C HA 0.441 4.901 4.460 0.000 0.000 0.351 167 C C 0.826 175.918 174.990 0.169 0.000 1.520 167 C CA -0.738 58.353 59.018 0.123 0.000 1.474 167 C CB 1.174 28.966 27.740 0.085 0.000 2.019 167 C HN 0.855 nan 8.230 nan 0.000 0.446 168 S N 0.531 116.261 115.700 0.050 0.000 2.617 168 S HA 0.426 4.896 4.470 0.000 0.000 0.259 168 S C 0.913 175.290 174.600 -0.371 0.000 1.301 168 S CA 0.761 58.923 58.200 -0.064 0.000 0.984 168 S CB 0.393 63.563 63.200 -0.049 0.000 0.954 168 S HN 1.013 nan 8.310 nan 0.000 0.572 169 E N 0.089 119.915 120.200 -0.623 0.000 2.478 169 E HA 0.127 4.477 4.350 0.000 0.000 0.198 169 E C 1.963 178.415 176.600 -0.246 0.000 1.046 169 E CA 1.011 56.995 56.400 -0.694 0.000 0.870 169 E CB -1.481 27.924 29.700 -0.491 0.000 0.818 169 E HN 0.898 nan 8.360 nan 0.000 0.527 170 G N 0.361 109.088 108.800 -0.121 0.000 2.432 170 G HA2 -0.152 3.808 3.960 0.000 0.000 0.219 170 G HA3 -0.152 3.808 3.960 0.000 0.000 0.219 170 G C 1.827 176.748 174.900 0.034 0.000 1.135 170 G CA 0.992 46.110 45.100 0.030 0.000 0.767 170 G HN 0.470 nan 8.290 nan 0.000 0.550 171 V N 0.591 120.501 119.914 -0.006 0.000 2.828 171 V HA -0.046 4.074 4.120 0.000 0.000 0.260 171 V C 2.350 178.467 176.094 0.039 0.000 1.101 171 V CA 0.952 63.270 62.300 0.030 0.000 1.123 171 V CB -0.086 31.763 31.823 0.043 0.000 0.704 171 V HN 0.257 nan 8.190 nan 0.000 0.493 172 L N -0.765 120.465 121.223 0.011 0.000 2.609 172 L HA 0.379 4.719 4.340 0.000 0.000 0.230 172 L C 0.778 177.672 176.870 0.040 0.000 1.087 172 L CA 0.838 55.696 54.840 0.030 0.000 0.874 172 L CB 0.063 42.139 42.059 0.028 0.000 1.114 172 L HN 0.321 nan 8.230 nan 0.000 0.488 173 I N -0.878 119.724 120.570 0.054 0.000 2.437 173 I HA 0.472 4.642 4.170 0.000 0.000 0.298 173 I C -0.442 175.768 176.117 0.154 0.000 0.984 173 I CA -0.836 60.519 61.300 0.092 0.000 1.214 173 I CB 1.473 39.521 38.000 0.081 0.000 1.365 173 I HN -0.026 nan 8.210 nan 0.000 0.469 174 D N 4.711 125.189 120.400 0.131 0.000 2.533 174 D HA 0.638 5.278 4.640 0.000 0.000 0.247 174 D C -0.858 175.529 176.300 0.144 0.000 1.056 174 D CA -0.718 53.353 54.000 0.119 0.000 1.054 174 D CB 2.266 43.105 40.800 0.064 0.000 1.400 174 D HN 0.683 nan 8.370 nan 0.000 0.533 175 I N -0.485 120.146 120.570 0.102 0.000 2.693 175 I HA 0.508 4.678 4.170 0.000 0.000 0.303 175 I C -1.282 174.862 176.117 0.045 0.000 1.025 175 I CA -0.476 60.884 61.300 0.101 0.000 1.086 175 I CB 1.700 39.749 38.000 0.083 0.000 1.268 175 I HN 0.428 nan 8.210 nan 0.000 0.440 176 D N 4.358 124.780 120.400 0.037 0.000 2.664 176 D HA 0.460 5.100 4.640 0.000 0.000 0.292 176 D C -1.533 174.771 176.300 0.007 0.000 1.214 176 D CA -0.467 53.543 54.000 0.016 0.000 0.932 176 D CB 2.360 43.172 40.800 0.021 0.000 1.420 176 D HN 0.379 nan 8.370 nan 0.000 0.471 177 K N 0.699 121.097 120.400 -0.002 0.000 2.340 177 K HA 0.463 4.783 4.320 0.000 0.000 0.244 177 K C -0.661 175.938 176.600 -0.001 0.000 0.973 177 K CA -0.725 55.558 56.287 -0.008 0.000 0.828 177 K CB 2.304 34.789 32.500 -0.024 0.000 1.226 177 K HN 0.117 nan 8.250 nan 0.000 0.437 178 K N 2.140 122.540 120.400 -0.001 0.000 2.213 178 K HA 0.193 4.513 4.320 0.000 0.000 0.270 178 K C 0.247 176.847 176.600 0.001 0.000 1.002 178 K CA -0.256 56.032 56.287 0.002 0.000 0.868 178 K CB 1.409 33.911 32.500 0.003 0.000 1.093 178 K HN 0.771 nan 8.250 nan 0.000 0.454 179 E N 0.000 120.203 120.200 0.005 0.000 2.725 179 E HA 0.000 4.350 4.350 0.000 0.000 0.291 179 E CA 0.000 56.404 56.400 0.007 0.000 0.976 179 E CB 0.000 29.707 29.700 0.011 0.000 0.812 179 E HN 0.000 nan 8.360 nan 0.000 0.440