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 1qcj_1_A DATA FIRST_RESID 1 DATA SEQUENCE VNTIIYNVGS TTISKYATFL NDLRNEAKDP SLKcYGIPML PNTNTNPKYV DATA SEQUENCE LVELQGSNKK TITLMLRRNN LYVMGYSDPF ETNKcRYHIF NDISGTERQD DATA SEQUENCE VETTLcPNAN SRVSKNINFD SRYPTLESKA GVKSRSQVQL GIQILDSNIG DATA SEQUENCE KISGVMSFTE KTEAEFLLVA IQMVSEAARF KYIENQVKTN FNRAFNPNPK DATA SEQUENCE VLNLQETWGK ISTAIHDAKN GVLPKPLELV DASGAKWIVL RVDEIKPDVA DATA SEQUENCE LLNYVGGScQ TT 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.137 176.094 0.071 0.000 1.182 1 V CA 0.000 62.349 62.300 0.082 0.000 1.235 1 V CB 0.000 31.894 31.823 0.118 0.000 1.184 2 N N 4.247 122.991 118.700 0.073 0.000 2.466 2 N HA 0.343 nan 4.740 nan 0.000 0.294 2 N C -1.602 173.959 175.510 0.086 0.000 1.129 2 N CA -0.944 52.147 53.050 0.070 0.000 0.931 2 N CB 2.495 41.018 38.487 0.059 0.000 1.193 2 N HN 0.353 8.778 8.380 0.076 0.000 0.500 3 T N -1.154 113.452 114.554 0.088 0.000 2.829 3 T HA 0.479 nan 4.350 nan 0.000 0.280 3 T C -0.395 174.378 174.700 0.121 0.000 0.999 3 T CA -1.875 60.289 62.100 0.106 0.000 0.983 3 T CB 1.339 70.265 68.868 0.098 0.000 0.968 3 T HN 0.159 8.445 8.240 0.078 0.000 0.446 4 I N 7.721 128.388 120.570 0.161 0.000 2.315 4 I HA 0.326 nan 4.170 nan 0.000 0.291 4 I C -0.896 175.350 176.117 0.215 0.000 1.006 4 I CA -2.408 59.020 61.300 0.213 0.000 1.265 4 I CB 0.165 38.345 38.000 0.300 0.000 1.387 4 I HN 0.831 9.026 8.210 0.172 0.118 0.475 5 I N 6.444 127.117 120.570 0.171 0.000 2.331 5 I HA 0.251 nan 4.170 nan 0.000 0.292 5 I C -1.419 174.769 176.117 0.119 0.000 0.998 5 I CA -0.886 60.485 61.300 0.117 0.000 1.267 5 I CB 0.624 38.668 38.000 0.075 0.000 1.386 5 I HN 0.194 8.502 8.210 0.163 0.000 0.476 6 Y N 9.811 130.017 120.300 -0.157 0.000 2.338 6 Y HA 0.216 nan 4.550 nan 0.000 0.333 6 Y C -2.769 173.034 175.900 -0.162 0.000 0.968 6 Y CA -1.564 56.362 58.100 -0.290 0.000 1.123 6 Y CB 3.688 41.601 38.460 -0.911 0.000 1.165 6 Y HN 0.926 9.227 8.280 0.034 0.000 0.452 7 N N 7.355 125.693 118.700 -0.605 0.000 2.415 7 N HA 0.016 nan 4.740 nan 0.000 0.250 7 N C 0.383 175.471 175.510 -0.703 0.000 1.127 7 N CA -0.519 52.252 53.050 -0.466 0.000 0.945 7 N CB -0.276 38.047 38.487 -0.273 0.000 1.196 7 N HN 0.426 8.485 8.380 -0.535 0.000 0.499 8 V N 4.383 124.022 119.914 -0.459 0.000 2.951 8 V HA 0.004 nan 4.120 nan 0.000 0.255 8 V C 0.639 176.629 176.094 -0.174 0.000 1.088 8 V CA 1.692 63.819 62.300 -0.288 0.000 1.109 8 V CB -0.355 31.430 31.823 -0.062 0.000 0.724 8 V HN 0.132 8.040 8.190 -0.303 0.101 0.471 9 G N -2.404 106.304 108.800 -0.154 0.000 2.572 9 G HA2 -0.119 nan 3.960 nan 0.000 0.216 9 G HA3 -0.119 nan 3.960 nan 0.000 0.216 9 G C -0.891 173.957 174.900 -0.087 0.000 1.133 9 G CA 0.383 45.422 45.100 -0.101 0.000 0.791 9 G HN -0.450 7.836 8.290 -0.172 -0.100 0.538 10 S N -0.322 115.315 115.700 -0.106 0.000 2.609 10 S HA 0.181 nan 4.470 nan 0.000 0.250 10 S C -1.878 172.695 174.600 -0.045 0.000 1.112 10 S CA -0.021 58.146 58.200 -0.056 0.000 1.102 10 S CB 0.615 63.789 63.200 -0.044 0.000 1.124 10 S HN -0.707 7.593 8.310 -0.163 -0.087 0.460 11 T N 0.856 115.439 114.554 0.047 0.000 2.778 11 T HA 0.501 nan 4.350 nan 0.000 0.293 11 T C -1.802 173.087 174.700 0.316 0.000 1.144 11 T CA -1.005 61.197 62.100 0.171 0.000 1.010 11 T CB 3.000 72.050 68.868 0.302 0.000 1.325 11 T HN -0.360 7.918 8.240 0.064 0.000 0.515 12 T N -4.331 110.381 114.554 0.262 0.000 2.804 12 T HA 0.364 nan 4.350 nan 0.000 0.290 12 T C 0.998 175.439 174.700 -0.432 0.000 1.099 12 T CA -2.058 60.071 62.100 0.047 0.000 1.011 12 T CB 2.306 71.178 68.868 0.008 0.000 1.291 12 T HN -0.074 8.308 8.240 0.236 0.000 0.523 13 I N -4.216 115.909 120.570 -0.742 0.000 2.546 13 I HA -0.027 nan 4.170 nan 0.000 0.255 13 I C 1.181 177.162 176.117 -0.227 0.000 1.163 13 I CA 2.529 63.338 61.300 -0.818 0.000 1.457 13 I CB 0.058 37.708 38.000 -0.584 0.000 1.092 13 I HN 0.270 8.190 8.210 -0.484 0.000 0.434 14 S N 1.402 117.031 115.700 -0.119 0.000 2.428 14 S HA -0.267 nan 4.470 nan 0.000 0.230 14 S C 2.237 176.874 174.600 0.062 0.000 1.014 14 S CA 2.857 61.047 58.200 -0.017 0.000 0.957 14 S CB -0.356 62.838 63.200 -0.010 0.000 0.784 14 S HN -0.406 7.792 8.310 -0.145 0.025 0.499 15 K N 2.245 122.715 120.400 0.117 0.000 2.116 15 K HA -0.234 nan 4.320 nan 0.000 0.203 15 K C 2.059 178.914 176.600 0.426 0.000 1.052 15 K CA 2.688 59.122 56.287 0.246 0.000 0.952 15 K CB -0.046 32.605 32.500 0.252 0.000 0.729 15 K HN -0.757 7.406 8.250 0.062 0.123 0.446 16 Y N 0.688 121.156 120.300 0.280 0.000 2.200 16 Y HA -0.457 nan 4.550 nan 0.000 0.290 16 Y C 0.979 176.966 175.900 0.144 0.000 1.137 16 Y CA 3.033 61.305 58.100 0.286 0.000 1.163 16 Y CB -0.131 38.483 38.460 0.255 0.000 0.988 16 Y HN -0.586 7.810 8.280 0.338 0.087 0.518 17 A N -2.281 120.573 122.820 0.056 0.000 1.908 17 A HA -0.407 nan 4.320 nan 0.000 0.218 17 A C 2.194 179.730 177.584 -0.079 0.000 1.181 17 A CA 3.515 55.511 52.037 -0.068 0.000 0.627 17 A CB -0.978 18.015 19.000 -0.012 0.000 0.818 17 A HN 0.110 8.346 8.150 0.143 0.000 0.445 18 T N 2.655 117.224 114.554 0.024 0.000 2.777 18 T HA -0.242 nan 4.350 nan 0.000 0.266 18 T C 1.617 176.349 174.700 0.055 0.000 1.040 18 T CA 4.551 66.678 62.100 0.045 0.000 1.141 18 T CB -0.517 68.410 68.868 0.098 0.000 0.868 18 T HN -0.499 7.710 8.240 0.077 0.077 0.444 19 F N 3.071 122.988 119.950 -0.055 0.000 2.026 19 F HA -0.391 nan 4.527 nan 0.000 0.296 19 F C 0.860 176.547 175.800 -0.189 0.000 1.133 19 F CA 2.004 59.945 58.000 -0.099 0.000 1.188 19 F CB -0.316 38.540 39.000 -0.240 0.000 0.968 19 F HN -0.179 8.183 8.300 0.240 0.081 0.476 20 L N -2.053 118.617 121.223 -0.922 0.000 2.042 20 L HA -0.615 nan 4.340 nan 0.000 0.210 20 L C 2.023 178.618 176.870 -0.458 0.000 1.076 20 L CA 3.086 57.385 54.840 -0.901 0.000 0.749 20 L CB -0.885 40.734 42.059 -0.733 0.000 0.893 20 L HN -0.043 7.757 8.230 -0.716 0.000 0.432 21 N N -1.069 117.460 118.700 -0.286 0.000 2.104 21 N HA -0.375 nan 4.740 nan 0.000 0.190 21 N C 2.023 177.459 175.510 -0.123 0.000 1.024 21 N CA 3.466 56.422 53.050 -0.155 0.000 0.853 21 N CB -0.327 38.107 38.487 -0.088 0.000 1.008 21 N HN -0.056 8.146 8.380 -0.279 0.011 0.424 22 D N -0.458 119.876 120.400 -0.111 0.000 2.183 22 D HA -0.168 nan 4.640 nan 0.000 0.203 22 D C 2.461 178.717 176.300 -0.073 0.000 0.969 22 D CA 3.102 57.075 54.000 -0.046 0.000 0.842 22 D CB -0.176 40.645 40.800 0.036 0.000 0.957 22 D HN 0.118 8.303 8.370 -0.127 0.109 0.484 23 L N -0.423 120.689 121.223 -0.184 0.000 2.240 23 L HA -0.161 nan 4.340 nan 0.000 0.211 23 L C 1.598 178.387 176.870 -0.135 0.000 1.106 23 L CA 2.322 57.059 54.840 -0.172 0.000 0.793 23 L CB -0.045 41.809 42.059 -0.342 0.000 0.927 23 L HN -0.205 7.741 8.230 -0.308 0.099 0.446 24 R N -0.510 119.897 120.500 -0.154 0.000 2.062 24 R HA -0.308 nan 4.340 nan 0.000 0.226 24 R C 2.302 178.568 176.300 -0.057 0.000 1.125 24 R CA 4.255 60.292 56.100 -0.104 0.000 0.966 24 R CB -0.365 29.868 30.300 -0.112 0.000 0.861 24 R HN 0.365 8.492 8.270 -0.195 0.026 0.433 25 N N -1.761 116.907 118.700 -0.053 0.000 2.223 25 N HA -0.335 nan 4.740 nan 0.000 0.185 25 N C 0.920 176.421 175.510 -0.014 0.000 1.016 25 N CA 2.610 55.644 53.050 -0.026 0.000 0.863 25 N CB -0.022 38.453 38.487 -0.021 0.000 0.983 25 N HN -0.176 8.160 8.380 -0.073 0.000 0.429 26 E N -1.568 118.623 120.200 -0.015 0.000 2.102 26 E HA -0.046 nan 4.350 nan 0.000 0.190 26 E C 0.698 177.299 176.600 0.001 0.000 0.971 26 E CA 1.782 58.183 56.400 0.001 0.000 0.821 26 E CB 0.501 30.209 29.700 0.014 0.000 0.777 26 E HN -0.663 7.557 8.360 -0.030 0.122 0.460 27 A N -0.661 122.155 122.820 -0.006 0.000 1.855 27 A HA -0.178 nan 4.320 nan 0.000 0.215 27 A C 0.607 178.194 177.584 0.005 0.000 1.191 27 A CA 1.757 53.795 52.037 0.002 0.000 0.613 27 A CB -0.078 18.918 19.000 -0.007 0.000 0.829 27 A HN -0.338 7.693 8.150 -0.021 0.107 0.442 28 K N -0.610 119.793 120.400 0.005 0.000 2.457 28 K HA -0.285 nan 4.320 nan 0.000 0.269 28 K C -0.716 175.892 176.600 0.013 0.000 0.969 28 K CA 0.476 56.774 56.287 0.018 0.000 0.921 28 K CB 0.128 32.637 32.500 0.014 0.000 0.940 28 K HN -0.281 7.965 8.250 -0.006 0.000 0.517 29 D N 1.058 121.473 120.400 0.025 0.000 2.256 29 D HA 0.175 nan 4.640 nan 0.000 0.250 29 D C -0.990 175.318 176.300 0.014 0.000 1.093 29 D CA -2.663 51.346 54.000 0.015 0.000 0.882 29 D CB 1.092 41.914 40.800 0.036 0.000 1.185 29 D HN -0.286 8.109 8.370 0.041 0.000 0.437 30 P HA -0.112 nan 4.420 nan 0.000 0.226 30 P C -0.684 176.621 177.300 0.007 0.000 1.146 30 P CA 1.586 64.689 63.100 0.004 0.000 0.773 30 P CB 0.285 31.984 31.700 -0.001 0.000 0.772 31 S N -4.915 110.793 115.700 0.013 0.000 2.658 31 S HA 0.017 nan 4.470 nan 0.000 0.277 31 S C -0.442 174.172 174.600 0.023 0.000 1.078 31 S CA 0.381 58.589 58.200 0.014 0.000 1.124 31 S CB 1.456 64.662 63.200 0.009 0.000 1.016 31 S HN -0.423 8.086 8.310 0.017 -0.189 0.543 32 L N 5.137 126.384 121.223 0.040 0.000 2.513 32 L HA -0.138 nan 4.340 nan 0.000 0.272 32 L C -1.453 175.446 176.870 0.048 0.000 1.187 32 L CA 1.497 56.372 54.840 0.058 0.000 0.895 32 L CB -0.091 42.032 42.059 0.107 0.000 1.147 32 L HN -0.584 7.957 8.230 0.040 -0.287 0.483 33 K N 2.075 122.496 120.400 0.035 0.000 2.569 33 K HA 0.475 nan 4.320 nan 0.000 0.259 33 K C -1.798 174.808 176.600 0.009 0.000 0.932 33 K CA -0.875 55.430 56.287 0.030 0.000 0.833 33 K CB 3.571 36.084 32.500 0.021 0.000 1.340 33 K HN -0.130 8.136 8.250 0.028 0.000 0.429 34 c N 3.140 121.764 118.600 0.039 0.000 2.340 34 c HA 0.339 nan 4.570 nan 0.000 0.323 34 c C -0.046 174.127 174.090 0.138 0.000 1.260 34 c CA -0.274 56.071 56.329 0.026 0.000 1.464 34 c CB -0.142 42.434 42.510 0.109 0.000 2.156 34 c HN 0.226 8.496 8.230 0.067 0.000 0.476 35 Y N 2.703 122.992 120.300 -0.018 0.000 3.689 35 Y HA -0.529 nan 4.550 nan 0.000 0.221 35 Y C -0.015 175.888 175.900 0.005 0.000 1.247 35 Y CA 1.012 59.106 58.100 -0.009 0.000 1.671 35 Y CB -3.014 35.441 38.460 -0.009 0.000 1.521 35 Y HN 1.005 8.981 8.280 -0.358 0.089 0.632 36 G N -3.390 105.455 108.800 0.074 0.000 2.162 36 G HA2 -0.437 nan 3.960 nan 0.000 0.260 36 G HA3 -0.437 nan 3.960 nan 0.000 0.260 36 G C -0.244 174.698 174.900 0.070 0.000 0.976 36 G CA 0.087 45.224 45.100 0.062 0.000 0.655 36 G HN -0.149 8.129 8.290 0.013 0.019 0.533 37 I N 1.333 121.955 120.570 0.087 0.000 2.377 37 I HA 0.287 nan 4.170 nan 0.000 0.293 37 I C -2.540 173.615 176.117 0.064 0.000 0.987 37 I CA -3.218 58.130 61.300 0.079 0.000 1.185 37 I CB 1.637 39.696 38.000 0.099 0.000 1.341 37 I HN -0.764 7.341 8.210 0.105 0.168 0.455 38 P HA 0.094 nan 4.420 nan 0.000 0.271 38 P C -2.032 175.304 177.300 0.060 0.000 1.216 38 P CA -0.186 62.942 63.100 0.046 0.000 0.776 38 P CB 0.349 32.069 31.700 0.032 0.000 0.881 39 M N 3.176 122.814 119.600 0.063 0.000 2.404 39 M HA 0.661 nan 4.480 nan 0.000 0.338 39 M C -1.339 175.022 176.300 0.101 0.000 1.150 39 M CA -1.375 53.971 55.300 0.075 0.000 1.016 39 M CB 3.193 35.830 32.600 0.061 0.000 1.672 39 M HN 0.343 8.575 8.290 0.058 0.093 0.448 40 L N 4.766 126.065 121.223 0.128 0.000 2.473 40 L HA 0.057 nan 4.340 nan 0.000 0.265 40 L C -1.600 175.351 176.870 0.134 0.000 1.243 40 L CA -0.559 54.356 54.840 0.126 0.000 0.822 40 L CB -1.575 40.580 42.059 0.160 0.000 1.101 40 L HN 0.306 8.612 8.230 0.126 0.000 0.507 41 P HA 0.142 nan 4.420 nan 0.000 0.283 41 P C -1.899 175.160 177.300 -0.403 0.000 1.271 41 P CA -1.383 61.663 63.100 -0.090 0.000 0.841 41 P CB 1.099 32.739 31.700 -0.100 0.000 1.122 42 N N -0.835 117.426 118.700 -0.731 0.000 2.454 42 N HA -0.181 nan 4.740 nan 0.000 0.254 42 N C 1.957 177.157 175.510 -0.517 0.000 1.228 42 N CA 0.282 52.665 53.050 -1.111 0.000 0.900 42 N CB 1.349 39.373 38.487 -0.771 0.000 1.089 42 N HN 0.107 8.204 8.380 -0.472 0.000 0.449 43 T N 6.307 120.613 114.554 -0.414 0.000 2.869 43 T HA -0.284 nan 4.350 nan 0.000 0.270 43 T C 1.677 176.254 174.700 -0.205 0.000 1.082 43 T CA 3.357 65.311 62.100 -0.242 0.000 1.123 43 T CB -0.322 68.451 68.868 -0.159 0.000 0.856 43 T HN 0.434 8.386 8.240 -0.480 0.000 0.499 44 N N -0.545 118.034 118.700 -0.200 0.000 2.463 44 N HA -0.029 nan 4.740 nan 0.000 0.181 44 N C 0.273 175.696 175.510 -0.145 0.000 1.078 44 N CA 1.416 54.377 53.050 -0.148 0.000 0.902 44 N CB 0.573 38.989 38.487 -0.119 0.000 0.970 44 N HN -0.336 8.161 8.380 -0.242 -0.262 0.451 45 T N 3.736 118.186 114.554 -0.173 0.000 2.901 45 T HA -0.063 nan 4.350 nan 0.000 0.301 45 T C -0.943 173.671 174.700 -0.143 0.000 1.012 45 T CA 1.845 63.859 62.100 -0.143 0.000 1.135 45 T CB 0.264 69.043 68.868 -0.148 0.000 0.936 45 T HN -0.194 7.743 8.240 -0.215 0.174 0.539 46 N N 3.125 121.759 118.700 -0.109 0.000 2.361 46 N HA 0.417 nan 4.740 nan 0.000 0.302 46 N C -0.853 174.611 175.510 -0.076 0.000 1.074 46 N CA -2.260 50.726 53.050 -0.106 0.000 0.850 46 N CB 1.908 40.345 38.487 -0.083 0.000 1.228 46 N HN 0.066 8.393 8.380 -0.089 0.000 0.491 47 P HA 0.175 nan 4.420 nan 0.000 0.274 47 P C -0.477 176.707 177.300 -0.194 0.000 1.237 47 P CA -0.534 62.506 63.100 -0.100 0.000 0.793 47 P CB 1.084 32.763 31.700 -0.035 0.000 0.977 48 K N -1.752 118.416 120.400 -0.387 0.000 2.379 48 K HA 0.083 nan 4.320 nan 0.000 0.194 48 K C -0.418 175.765 176.600 -0.694 0.000 1.031 48 K CA 1.266 57.165 56.287 -0.646 0.000 1.037 48 K CB 1.211 33.123 32.500 -0.980 0.000 0.824 48 K HN 0.516 8.535 8.250 -0.385 0.000 0.516 49 Y N -4.191 116.114 120.300 0.009 0.000 2.665 49 Y HA 0.700 nan 4.550 nan 0.000 0.336 49 Y C -1.733 174.185 175.900 0.031 0.000 1.085 49 Y CA -1.913 56.202 58.100 0.026 0.000 1.096 49 Y CB 2.703 41.182 38.460 0.032 0.000 1.301 49 Y HN -0.813 7.301 8.280 -0.196 0.048 0.493 50 V N -1.257 118.802 119.914 0.241 0.000 2.924 50 V HA 0.525 nan 4.120 nan 0.000 0.300 50 V C -2.443 173.741 176.094 0.149 0.000 1.227 50 V CA -0.846 61.546 62.300 0.152 0.000 0.954 50 V CB 4.025 35.913 31.823 0.108 0.000 1.055 50 V HN 0.275 8.637 8.190 0.287 0.000 0.429 51 L N 7.423 128.726 121.223 0.134 0.000 2.344 51 L HA 0.903 nan 4.340 nan 0.000 0.272 51 L C -1.186 175.779 176.870 0.159 0.000 1.035 51 L CA -2.334 52.587 54.840 0.135 0.000 0.807 51 L CB 2.333 44.461 42.059 0.114 0.000 1.237 51 L HN 0.790 9.094 8.230 0.124 0.000 0.442 52 V N 2.132 122.152 119.914 0.177 0.000 2.445 52 V HA 0.218 nan 4.120 nan 0.000 0.283 52 V C -1.700 174.498 176.094 0.173 0.000 1.014 52 V CA -0.985 61.446 62.300 0.219 0.000 0.852 52 V CB 1.171 33.164 31.823 0.284 0.000 1.021 52 V HN 0.710 9.000 8.190 0.167 0.000 0.435 53 E N 8.077 128.362 120.200 0.140 0.000 2.152 53 E HA 0.473 nan 4.350 nan 0.000 0.285 53 E C -1.575 175.069 176.600 0.072 0.000 1.043 53 E CA -1.160 55.301 56.400 0.101 0.000 0.839 53 E CB 1.580 31.329 29.700 0.081 0.000 1.069 53 E HN 0.461 8.815 8.360 0.147 0.095 0.399 54 L N 7.253 128.519 121.223 0.072 0.000 2.264 54 L HA 0.316 nan 4.340 nan 0.000 0.287 54 L C -1.227 175.644 176.870 0.002 0.000 1.039 54 L CA -1.121 53.750 54.840 0.052 0.000 0.829 54 L CB 0.095 42.221 42.059 0.111 0.000 1.211 54 L HN 1.079 9.259 8.230 0.089 0.103 0.427 55 Q N 4.595 124.368 119.800 -0.045 0.000 2.441 55 Q HA 0.265 nan 4.340 nan 0.000 0.234 55 Q C 0.108 176.057 176.000 -0.084 0.000 1.078 55 Q CA -1.094 54.672 55.803 -0.062 0.000 0.907 55 Q CB -0.114 28.581 28.738 -0.072 0.000 1.269 55 Q HN 0.679 8.906 8.270 -0.071 0.000 0.502 56 G N 2.998 111.757 108.800 -0.067 0.000 2.489 56 G HA2 0.186 nan 3.960 nan 0.000 0.271 56 G HA3 0.186 nan 3.960 nan 0.000 0.271 56 G C -1.136 173.723 174.900 -0.068 0.000 1.427 56 G CA -0.904 44.153 45.100 -0.071 0.000 1.057 56 G HN 0.387 8.641 8.290 -0.060 0.000 0.532 57 S N 0.705 116.367 115.700 -0.063 0.000 2.693 57 S HA 0.145 nan 4.470 nan 0.000 0.276 57 S C 0.090 174.662 174.600 -0.047 0.000 1.192 57 S CA -0.351 57.817 58.200 -0.053 0.000 0.994 57 S CB 0.925 64.096 63.200 -0.049 0.000 1.012 57 S HN 0.198 8.779 8.310 -0.063 -0.308 0.550 58 N N -1.437 117.240 118.700 -0.039 0.000 2.725 58 N HA -0.285 nan 4.740 nan 0.000 0.249 58 N C -0.886 174.604 175.510 -0.032 0.000 1.103 58 N CA 1.060 54.090 53.050 -0.033 0.000 0.707 58 N CB -1.700 36.768 38.487 -0.033 0.000 1.043 58 N HN 0.452 8.810 8.380 -0.037 0.000 0.553 59 K N -7.264 113.116 120.400 -0.033 0.000 3.129 59 K HA -0.386 nan 4.320 nan 0.000 0.273 59 K C -1.197 175.385 176.600 -0.030 0.000 1.123 59 K CA 1.149 57.419 56.287 -0.028 0.000 0.800 59 K CB -1.530 30.958 32.500 -0.021 0.000 1.238 59 K HN 0.323 8.522 8.250 -0.035 0.030 0.492 60 K N -0.326 120.048 120.400 -0.043 0.000 2.263 60 K HA 0.336 nan 4.320 nan 0.000 0.272 60 K C -1.159 175.404 176.600 -0.062 0.000 1.033 60 K CA -1.547 54.707 56.287 -0.056 0.000 0.884 60 K CB 0.590 33.044 32.500 -0.077 0.000 1.107 60 K HN -0.589 7.612 8.250 -0.047 0.021 0.460 61 T N 5.185 119.710 114.554 -0.049 0.000 2.907 61 T HA 0.640 nan 4.350 nan 0.000 0.292 61 T C -1.407 173.264 174.700 -0.047 0.000 1.043 61 T CA -0.849 61.228 62.100 -0.038 0.000 1.003 61 T CB 2.799 71.664 68.868 -0.005 0.000 1.084 61 T HN -0.253 7.967 8.240 -0.034 0.000 0.483 62 I N 2.108 122.658 120.570 -0.033 0.000 2.607 62 I HA 0.400 nan 4.170 nan 0.000 0.290 62 I C -1.769 174.402 176.117 0.090 0.000 1.129 62 I CA -0.894 60.397 61.300 -0.016 0.000 1.042 62 I CB 4.827 42.691 38.000 -0.227 0.000 1.242 62 I HN 0.584 8.787 8.210 -0.012 0.000 0.421 63 T N 8.176 122.822 114.554 0.153 0.000 2.797 63 T HA 0.657 nan 4.350 nan 0.000 0.279 63 T C -1.538 173.301 174.700 0.231 0.000 0.991 63 T CA -0.617 61.584 62.100 0.168 0.000 0.979 63 T CB 1.089 70.040 68.868 0.137 0.000 0.943 63 T HN 0.788 9.024 8.240 0.177 0.110 0.444 64 L N 5.585 126.939 121.223 0.219 0.000 2.309 64 L HA 0.738 nan 4.340 nan 0.000 0.282 64 L C -1.820 175.160 176.870 0.182 0.000 1.036 64 L CA -1.395 53.586 54.840 0.234 0.000 0.806 64 L CB 2.208 44.398 42.059 0.219 0.000 1.220 64 L HN 0.953 9.183 8.230 0.196 0.118 0.429 65 M N 5.580 125.278 119.600 0.163 0.000 2.088 65 M HA 0.566 nan 4.480 nan 0.000 0.346 65 M C -2.145 174.231 176.300 0.127 0.000 1.111 65 M CA -0.921 54.441 55.300 0.103 0.000 1.017 65 M CB 1.490 34.098 32.600 0.013 0.000 1.568 65 M HN 0.611 9.016 8.290 0.191 0.000 0.445 66 L N 5.643 126.956 121.223 0.150 0.000 2.334 66 L HA 0.740 nan 4.340 nan 0.000 0.276 66 L C -1.984 175.037 176.870 0.251 0.000 1.014 66 L CA -1.343 53.606 54.840 0.181 0.000 0.815 66 L CB 2.090 44.240 42.059 0.152 0.000 1.268 66 L HN 0.952 9.271 8.230 0.149 0.000 0.428 67 R N 1.647 122.309 120.500 0.270 0.000 2.340 67 R HA 0.183 nan 4.340 nan 0.000 0.300 67 R C 0.815 177.205 176.300 0.151 0.000 1.069 67 R CA 0.202 56.494 56.100 0.320 0.000 0.984 67 R CB 0.980 31.436 30.300 0.261 0.000 1.003 67 R HN 0.352 8.765 8.270 0.239 0.000 0.459 68 R N 8.017 128.565 120.500 0.080 0.000 2.115 68 R HA -0.308 nan 4.340 nan 0.000 0.230 68 R C 1.398 177.704 176.300 0.011 0.000 1.111 68 R CA 2.894 59.009 56.100 0.026 0.000 0.976 68 R CB -0.251 30.036 30.300 -0.022 0.000 0.870 68 R HN 0.828 9.023 8.270 0.057 0.109 0.445 69 N N -1.573 117.112 118.700 -0.025 0.000 2.149 69 N HA -0.264 nan 4.740 nan 0.000 0.188 69 N C -0.485 175.041 175.510 0.026 0.000 1.019 69 N CA 3.128 56.157 53.050 -0.034 0.000 0.857 69 N CB 0.404 38.837 38.487 -0.089 0.000 0.997 69 N HN 0.367 8.723 8.380 -0.041 0.000 0.426 70 N N -5.116 113.577 118.700 -0.012 0.000 2.116 70 N HA 0.034 nan 4.740 nan 0.000 0.230 70 N C -0.226 175.261 175.510 -0.039 0.000 1.326 70 N CA -1.267 51.774 53.050 -0.015 0.000 0.867 70 N CB 0.632 38.838 38.487 -0.468 0.000 1.174 70 N HN -0.801 7.563 8.380 -0.027 0.000 0.506 71 L N -3.168 118.067 121.223 0.020 0.000 4.367 71 L HA -0.543 nan 4.340 nan 0.000 0.424 71 L C -1.153 175.819 176.870 0.171 0.000 1.152 71 L CA 1.509 56.372 54.840 0.038 0.000 0.974 71 L CB -1.881 40.127 42.059 -0.085 0.000 2.012 71 L HN -0.327 7.928 8.230 0.041 0.000 0.922 72 Y N -2.843 117.488 120.300 0.051 0.000 2.346 72 Y HA -0.170 nan 4.550 nan 0.000 0.330 72 Y C 0.224 176.162 175.900 0.063 0.000 1.178 72 Y CA -0.483 57.633 58.100 0.025 0.000 1.331 72 Y CB 1.339 39.816 38.460 0.027 0.000 1.253 72 Y HN -0.886 7.667 8.280 0.110 -0.207 0.529 73 V N 3.603 123.642 119.914 0.208 0.000 2.488 73 V HA -0.074 nan 4.120 nan 0.000 0.277 73 V C -0.545 175.746 176.094 0.329 0.000 1.046 73 V CA 0.430 62.877 62.300 0.245 0.000 0.986 73 V CB -0.733 31.251 31.823 0.269 0.000 0.989 73 V HN 0.545 8.803 8.190 0.113 0.000 0.475 74 M N 5.728 125.510 119.600 0.302 0.000 2.492 74 M HA 0.232 nan 4.480 nan 0.000 0.255 74 M C -0.433 176.058 176.300 0.318 0.000 1.139 74 M CA 1.278 56.760 55.300 0.302 0.000 1.096 74 M CB 1.756 34.429 32.600 0.121 0.000 1.360 74 M HN 0.972 9.401 8.290 0.232 0.000 0.480 75 G N -5.163 103.775 108.800 0.229 0.000 2.315 75 G HA2 0.258 nan 3.960 nan 0.000 0.294 75 G HA3 0.258 nan 3.960 nan 0.000 0.294 75 G C -3.177 171.812 174.900 0.148 0.000 1.300 75 G CA 0.562 45.680 45.100 0.029 0.000 0.843 75 G HN -0.852 7.593 8.290 0.259 0.000 0.527 76 Y N -5.018 115.316 120.300 0.057 0.000 2.655 76 Y HA 0.966 nan 4.550 nan 0.000 0.336 76 Y C -2.899 173.131 175.900 0.216 0.000 1.154 76 Y CA -2.667 55.497 58.100 0.106 0.000 1.055 76 Y CB 3.366 41.884 38.460 0.096 0.000 1.295 76 Y HN 0.423 8.492 8.280 -0.352 0.000 0.465 77 S N -1.424 114.480 115.700 0.341 0.000 2.627 77 S HA 0.775 nan 4.470 nan 0.000 0.283 77 S C -1.864 172.903 174.600 0.279 0.000 1.127 77 S CA -1.807 56.568 58.200 0.291 0.000 0.863 77 S CB 2.922 66.236 63.200 0.189 0.000 1.121 77 S HN 0.752 9.179 8.310 0.368 0.104 0.479 78 D N -2.521 118.020 120.400 0.234 0.000 2.661 78 D HA 0.483 nan 4.640 nan 0.000 0.228 78 D C -3.056 173.344 176.300 0.167 0.000 1.210 78 D CA -2.074 52.024 54.000 0.164 0.000 0.826 78 D CB 1.908 42.785 40.800 0.129 0.000 1.542 78 D HN 0.124 8.628 8.370 0.224 0.000 0.447 79 P HA 0.236 nan 4.420 nan 0.000 0.271 79 P C -2.156 175.286 177.300 0.237 0.000 1.220 79 P CA 0.350 63.536 63.100 0.142 0.000 0.768 79 P CB 0.162 31.911 31.700 0.081 0.000 0.848 80 F N 4.765 124.730 119.950 0.025 0.000 2.565 80 F HA 0.193 nan 4.527 nan 0.000 0.313 80 F C -1.608 174.198 175.800 0.010 0.000 1.091 80 F CA -2.149 55.864 58.000 0.022 0.000 0.915 80 F CB 3.571 42.584 39.000 0.021 0.000 1.208 80 F HN 0.045 8.393 8.300 0.247 0.101 0.453 81 E N 1.535 121.350 120.200 -0.642 0.000 3.425 81 E HA -0.560 nan 4.350 nan 0.000 0.407 81 E C -0.063 176.431 176.600 -0.178 0.000 1.572 81 E CA 1.806 57.935 56.400 -0.453 0.000 1.556 81 E CB -1.011 28.404 29.700 -0.475 0.000 1.586 81 E HN 0.372 8.103 8.360 -1.048 0.000 0.451 82 T N -1.644 112.844 114.554 -0.111 0.000 3.219 82 T HA -0.113 nan 4.350 nan 0.000 0.197 82 T C 0.498 175.188 174.700 -0.017 0.000 0.844 82 T CA 0.653 62.720 62.100 -0.054 0.000 2.320 82 T CB -0.217 68.627 68.868 -0.040 0.000 1.777 82 T HN -0.042 8.130 8.240 -0.114 0.000 0.406 83 N N -0.467 118.234 118.700 0.001 0.000 2.434 83 N HA -0.074 nan 4.740 nan 0.000 0.196 83 N C -0.507 175.030 175.510 0.045 0.000 1.183 83 N CA 0.032 53.094 53.050 0.020 0.000 0.849 83 N CB -0.583 37.915 38.487 0.017 0.000 0.992 83 N HN 0.019 8.397 8.380 -0.004 0.000 0.460 84 K N -0.724 119.712 120.400 0.061 0.000 2.295 84 K HA 0.069 nan 4.320 nan 0.000 0.270 84 K C -1.186 175.497 176.600 0.138 0.000 1.011 84 K CA -0.231 56.123 56.287 0.112 0.000 0.953 84 K CB 0.663 33.269 32.500 0.178 0.000 0.956 84 K HN -0.655 7.518 8.250 0.037 0.100 0.477 85 c N 4.061 122.737 118.600 0.126 0.000 2.356 85 c HA 0.462 nan 4.570 nan 0.000 0.324 85 c C -1.702 172.434 174.090 0.076 0.000 1.167 85 c CA -2.046 54.355 56.329 0.121 0.000 1.420 85 c CB 0.610 43.188 42.510 0.114 0.000 2.036 85 c HN 0.251 8.549 8.230 0.114 0.000 0.435 86 R N 10.057 130.565 120.500 0.013 0.000 2.196 86 R HA 0.554 nan 4.340 nan 0.000 0.340 86 R C -1.616 174.481 176.300 -0.338 0.000 1.043 86 R CA -1.176 54.758 56.100 -0.276 0.000 0.883 86 R CB 1.608 31.651 30.300 -0.429 0.000 1.078 86 R HN 0.472 8.799 8.270 0.095 0.000 0.462 87 Y N 4.605 124.681 120.300 -0.373 0.000 2.334 87 Y HA 0.640 nan 4.550 nan 0.000 0.328 87 Y C -1.794 173.733 175.900 -0.622 0.000 1.130 87 Y CA -2.728 55.173 58.100 -0.331 0.000 1.163 87 Y CB 1.895 40.244 38.460 -0.186 0.000 1.207 87 Y HN 0.874 8.647 8.280 -0.845 0.000 0.471 88 H N 1.274 120.125 119.070 -0.365 0.000 2.800 88 H HA 0.351 nan 4.556 nan 0.000 0.322 88 H C -1.512 173.583 175.328 -0.388 0.000 0.979 88 H CA -1.608 54.128 56.048 -0.520 0.000 1.277 88 H CB 2.096 31.262 29.762 -0.994 0.000 1.484 88 H HN 0.875 9.098 8.280 -0.095 0.000 0.512 89 I N 1.778 122.277 120.570 -0.120 0.000 2.385 89 I HA 0.237 nan 4.170 nan 0.000 0.294 89 I C -0.620 175.427 176.117 -0.116 0.000 0.988 89 I CA -1.421 59.838 61.300 -0.068 0.000 1.265 89 I CB 1.502 39.513 38.000 0.019 0.000 1.388 89 I HN 0.572 8.718 8.210 -0.107 0.000 0.480 90 F N 5.607 125.525 119.950 -0.054 0.000 2.553 90 F HA -0.201 nan 4.527 nan 0.000 0.356 90 F C 0.848 176.611 175.800 -0.062 0.000 1.142 90 F CA 1.507 59.459 58.000 -0.080 0.000 1.322 90 F CB 0.576 39.554 39.000 -0.036 0.000 1.126 90 F HN 0.472 8.837 8.300 0.107 0.000 0.599 91 N N 1.458 120.273 118.700 0.191 0.000 2.512 91 N HA -0.242 nan 4.740 nan 0.000 0.183 91 N C -0.060 175.513 175.510 0.104 0.000 1.073 91 N CA 1.654 54.767 53.050 0.106 0.000 0.911 91 N CB 0.292 38.829 38.487 0.084 0.000 0.964 91 N HN 0.063 8.592 8.380 0.248 0.000 0.447 92 D N -2.469 118.003 120.400 0.120 0.000 2.336 92 D HA -0.029 nan 4.640 nan 0.000 0.228 92 D C -0.514 175.832 176.300 0.077 0.000 1.120 92 D CA -0.948 53.092 54.000 0.067 0.000 0.839 92 D CB -0.695 40.106 40.800 0.003 0.000 0.932 92 D HN 0.001 8.421 8.370 0.181 0.058 0.509 93 I N 0.991 121.620 120.570 0.099 0.000 2.392 93 I HA 0.185 nan 4.170 nan 0.000 0.295 93 I C -0.719 175.436 176.117 0.063 0.000 0.985 93 I CA -0.947 60.407 61.300 0.089 0.000 1.221 93 I CB 0.443 38.501 38.000 0.097 0.000 1.366 93 I HN -0.817 7.365 8.210 0.114 0.095 0.467 94 S N 5.870 121.603 115.700 0.056 0.000 2.588 94 S HA 0.257 nan 4.470 nan 0.000 0.275 94 S C -0.541 174.082 174.600 0.038 0.000 1.130 94 S CA -0.850 57.376 58.200 0.043 0.000 0.855 94 S CB 3.084 66.309 63.200 0.042 0.000 1.116 94 S HN 0.570 8.919 8.310 0.064 0.000 0.472 95 G N 1.389 110.206 108.800 0.029 0.000 2.574 95 G HA2 -0.388 nan 3.960 nan 0.000 0.286 95 G HA3 -0.388 nan 3.960 nan 0.000 0.286 95 G C 1.107 176.020 174.900 0.022 0.000 1.212 95 G CA 0.683 45.798 45.100 0.024 0.000 0.979 95 G HN 0.303 8.609 8.290 0.026 0.000 0.557 96 T N -1.406 113.164 114.554 0.026 0.000 2.833 96 T HA -0.303 nan 4.350 nan 0.000 0.269 96 T C 1.868 176.589 174.700 0.035 0.000 1.054 96 T CA 2.859 64.975 62.100 0.027 0.000 1.135 96 T CB -0.314 68.575 68.868 0.035 0.000 0.869 96 T HN 0.095 8.352 8.240 0.029 0.000 0.466 97 E N 1.280 121.513 120.200 0.055 0.000 2.160 97 E HA -0.387 nan 4.350 nan 0.000 0.195 97 E C 2.271 178.865 176.600 -0.011 0.000 0.991 97 E CA 2.990 59.426 56.400 0.060 0.000 0.810 97 E CB -0.351 29.404 29.700 0.092 0.000 0.742 97 E HN -0.320 8.052 8.360 0.057 0.023 0.466 98 R N -2.697 117.798 120.500 -0.007 0.000 2.148 98 R HA -0.210 nan 4.340 nan 0.000 0.223 98 R C 2.502 178.753 176.300 -0.081 0.000 1.088 98 R CA 2.663 58.744 56.100 -0.031 0.000 0.985 98 R CB -0.089 30.208 30.300 -0.004 0.000 0.880 98 R HN -0.535 7.616 8.270 0.011 0.126 0.451 99 Q N -0.172 119.586 119.800 -0.069 0.000 2.212 99 Q HA -0.154 nan 4.340 nan 0.000 0.199 99 Q C 1.751 177.679 176.000 -0.121 0.000 0.950 99 Q CA 2.984 58.729 55.803 -0.097 0.000 0.863 99 Q CB 0.111 28.819 28.738 -0.051 0.000 0.944 99 Q HN -0.333 7.770 8.270 -0.035 0.146 0.465 100 D N 0.817 121.164 120.400 -0.088 0.000 2.178 100 D HA -0.200 nan 4.640 nan 0.000 0.202 100 D C 2.437 178.591 176.300 -0.243 0.000 0.974 100 D CA 3.432 57.367 54.000 -0.107 0.000 0.841 100 D CB -0.211 40.582 40.800 -0.013 0.000 0.953 100 D HN -0.042 8.182 8.370 -0.053 0.115 0.478 101 V N -0.816 118.948 119.914 -0.250 0.000 2.379 101 V HA -0.307 nan 4.120 nan 0.000 0.245 101 V C 1.761 177.683 176.094 -0.287 0.000 1.044 101 V CA 3.922 66.071 62.300 -0.251 0.000 1.036 101 V CB -0.468 31.261 31.823 -0.158 0.000 0.664 101 V HN -0.208 7.753 8.190 -0.193 0.113 0.453 102 E N -0.949 118.994 120.200 -0.429 0.000 2.051 102 E HA -0.378 nan 4.350 nan 0.000 0.192 102 E C 2.060 178.372 176.600 -0.480 0.000 0.991 102 E CA 3.481 59.388 56.400 -0.821 0.000 0.799 102 E CB 0.065 29.212 29.700 -0.923 0.000 0.748 102 E HN -0.524 7.629 8.360 -0.346 0.000 0.449 103 T N -5.500 108.884 114.554 -0.283 0.000 2.942 103 T HA 0.022 nan 4.350 nan 0.000 0.265 103 T C 1.738 176.378 174.700 -0.100 0.000 1.062 103 T CA 2.705 64.710 62.100 -0.159 0.000 1.139 103 T CB -0.313 68.495 68.868 -0.100 0.000 0.883 103 T HN -0.044 8.039 8.240 -0.263 0.000 0.468 104 T N 2.190 116.679 114.554 -0.109 0.000 2.896 104 T HA -0.045 nan 4.350 nan 0.000 0.263 104 T C 0.972 175.648 174.700 -0.039 0.000 1.050 104 T CA 2.349 64.415 62.100 -0.056 0.000 1.140 104 T CB -0.142 68.678 68.868 -0.081 0.000 0.877 104 T HN -0.278 7.868 8.240 -0.156 0.000 0.457 105 L N -0.705 120.479 121.223 -0.066 0.000 2.049 105 L HA -0.085 nan 4.340 nan 0.000 0.203 105 L C 0.216 177.098 176.870 0.019 0.000 1.074 105 L CA 2.537 57.375 54.840 -0.003 0.000 0.749 105 L CB 1.102 43.172 42.059 0.018 0.000 0.907 105 L HN -0.485 7.670 8.230 -0.125 0.000 0.439 106 c N -0.373 118.219 118.600 -0.013 0.000 2.439 106 c HA 0.418 nan 4.570 nan 0.000 0.298 106 c C -1.732 172.351 174.090 -0.011 0.000 1.094 106 c CA -2.664 53.678 56.329 0.023 0.000 1.609 106 c CB -2.059 40.506 42.510 0.093 0.000 1.723 106 c HN -0.382 7.795 8.230 -0.088 0.000 0.423 107 P HA -0.217 nan 4.420 nan 0.000 0.216 107 P C -0.654 176.647 177.300 0.002 0.000 1.150 107 P CA 1.391 64.488 63.100 -0.004 0.000 0.843 107 P CB 0.241 31.947 31.700 0.010 0.000 0.787 108 N N -2.148 116.561 118.700 0.016 0.000 2.421 108 N HA -0.069 nan 4.740 nan 0.000 0.260 108 N C 0.316 175.840 175.510 0.022 0.000 1.173 108 N CA -0.584 52.478 53.050 0.020 0.000 0.960 108 N CB -0.330 38.174 38.487 0.028 0.000 1.273 108 N HN -0.477 7.901 8.380 0.023 0.016 0.497 109 A N 6.531 129.358 122.820 0.011 0.000 2.019 109 A HA -0.244 nan 4.320 nan 0.000 0.219 109 A C 1.133 178.733 177.584 0.027 0.000 1.164 109 A CA 2.387 54.431 52.037 0.012 0.000 0.644 109 A CB -0.199 18.801 19.000 0.000 0.000 0.805 109 A HN 0.183 8.336 8.150 0.006 0.000 0.449 110 N N -2.022 116.692 118.700 0.024 0.000 2.142 110 N HA -0.178 nan 4.740 nan 0.000 0.186 110 N C 1.247 176.777 175.510 0.033 0.000 1.023 110 N CA 2.212 55.277 53.050 0.025 0.000 0.852 110 N CB 0.386 38.885 38.487 0.019 0.000 0.998 110 N HN -0.292 8.177 8.380 0.020 -0.078 0.424 111 S N -3.337 112.388 115.700 0.041 0.000 2.602 111 S HA 0.168 nan 4.470 nan 0.000 0.240 111 S C -1.113 173.530 174.600 0.072 0.000 0.992 111 S CA -0.495 57.735 58.200 0.050 0.000 0.971 111 S CB 1.038 64.264 63.200 0.044 0.000 0.855 111 S HN -0.461 8.089 8.310 0.039 -0.216 0.481 112 R N -0.853 119.700 120.500 0.089 0.000 2.404 112 R HA 0.537 nan 4.340 nan 0.000 0.291 112 R C -1.763 174.611 176.300 0.123 0.000 1.025 112 R CA -1.201 54.983 56.100 0.140 0.000 0.991 112 R CB 1.775 32.197 30.300 0.204 0.000 1.053 112 R HN -0.702 7.615 8.270 0.078 0.000 0.479 113 V N 3.024 122.943 119.914 0.009 0.000 3.001 113 V HA 0.524 nan 4.120 nan 0.000 0.314 113 V C -2.281 173.391 176.094 -0.703 0.000 1.099 113 V CA -2.809 59.381 62.300 -0.183 0.000 0.989 113 V CB 3.887 35.640 31.823 -0.117 0.000 1.040 113 V HN 0.900 8.978 8.190 0.003 0.114 0.434 114 S N 3.557 118.805 115.700 -0.753 0.000 2.475 114 S HA 0.664 nan 4.470 nan 0.000 0.298 114 S C -1.293 172.869 174.600 -0.730 0.000 1.119 114 S CA -0.486 57.046 58.200 -1.114 0.000 1.085 114 S CB 0.866 63.687 63.200 -0.632 0.000 1.028 114 S HN 0.060 8.119 8.310 -0.418 0.000 0.489 115 K N 6.847 126.754 120.400 -0.821 0.000 2.803 115 K HA 0.104 nan 4.320 nan 0.000 0.229 115 K C -1.575 174.768 176.600 -0.428 0.000 1.084 115 K CA -0.439 55.503 56.287 -0.576 0.000 1.063 115 K CB 1.858 33.991 32.500 -0.612 0.000 1.254 115 K HN 0.663 8.290 8.250 -1.039 0.000 0.551 116 N N 3.067 121.593 118.700 -0.290 0.000 2.353 116 N HA -0.172 nan 4.740 nan 0.000 0.248 116 N C -0.020 175.369 175.510 -0.201 0.000 1.240 116 N CA 1.328 54.257 53.050 -0.202 0.000 0.862 116 N CB 0.712 39.118 38.487 -0.135 0.000 1.086 116 N HN 0.216 8.431 8.380 -0.275 0.000 0.453 117 I N 3.034 123.437 120.570 -0.279 0.000 2.281 117 I HA -0.053 nan 4.170 nan 0.000 0.293 117 I C -0.126 175.728 176.117 -0.439 0.000 1.085 117 I CA -0.406 60.597 61.300 -0.495 0.000 1.257 117 I CB -0.338 37.194 38.000 -0.780 0.000 1.430 117 I HN 0.239 8.293 8.210 -0.259 0.000 0.489 118 N N 9.469 127.993 118.700 -0.293 0.000 2.581 118 N HA -0.128 nan 4.740 nan 0.000 0.230 118 N C -1.708 173.923 175.510 0.202 0.000 1.310 118 N CA 0.632 53.671 53.050 -0.019 0.000 0.886 118 N CB -0.983 37.554 38.487 0.083 0.000 1.205 118 N HN 0.418 8.651 8.380 -0.244 0.000 0.488 119 F N -7.792 112.239 119.950 0.135 0.000 2.807 119 F HA 0.222 nan 4.527 nan 0.000 0.316 119 F C -2.406 173.549 175.800 0.258 0.000 1.162 119 F CA -2.329 55.764 58.000 0.155 0.000 0.910 119 F CB 1.408 40.490 39.000 0.138 0.000 1.314 119 F HN -0.383 7.619 8.300 -0.314 0.111 0.454 120 D N -1.868 118.764 120.400 0.387 0.000 2.451 120 D HA 0.058 nan 4.640 nan 0.000 0.259 120 D C -0.203 176.118 176.300 0.035 0.000 1.201 120 D CA -0.522 53.583 54.000 0.175 0.000 1.028 120 D CB 1.635 42.457 40.800 0.036 0.000 1.095 120 D HN -0.066 8.519 8.370 0.358 0.000 0.539 121 S N -3.788 111.544 115.700 -0.614 0.000 2.593 121 S HA -0.065 nan 4.470 nan 0.000 0.217 121 S C -0.016 174.258 174.600 -0.543 0.000 0.966 121 S CA 0.560 58.182 58.200 -0.963 0.000 0.914 121 S CB 0.713 62.954 63.200 -1.599 0.000 0.776 121 S HN -0.196 8.043 8.310 -0.592 -0.285 0.523 122 R N 2.490 122.807 120.500 -0.306 0.000 2.489 122 R HA -0.112 nan 4.340 nan 0.000 0.287 122 R C 0.837 177.060 176.300 -0.128 0.000 1.053 122 R CA 0.169 56.133 56.100 -0.228 0.000 1.036 122 R CB 0.135 30.383 30.300 -0.087 0.000 0.966 122 R HN -0.873 7.418 8.270 -0.209 -0.146 0.432 123 Y N 5.550 125.815 120.300 -0.058 0.000 2.132 123 Y HA -0.374 nan 4.550 nan 0.000 0.280 123 Y C -0.208 175.682 175.900 -0.017 0.000 1.193 123 Y CA 5.358 63.441 58.100 -0.029 0.000 1.157 123 Y CB -2.882 35.564 38.460 -0.023 0.000 0.966 123 Y HN 0.743 8.858 8.280 -0.274 0.000 0.511 124 P HA -0.121 nan 4.420 nan 0.000 0.220 124 P C 1.546 178.870 177.300 0.041 0.000 1.148 124 P CA 3.423 66.568 63.100 0.075 0.000 0.803 124 P CB -0.524 31.210 31.700 0.057 0.000 0.782 125 T N 1.431 116.007 114.554 0.036 0.000 2.809 125 T HA -0.141 nan 4.350 nan 0.000 0.260 125 T C 2.019 176.696 174.700 -0.038 0.000 1.039 125 T CA 4.798 66.905 62.100 0.012 0.000 1.141 125 T CB -0.279 68.630 68.868 0.068 0.000 0.869 125 T HN -0.172 7.968 8.240 0.041 0.125 0.437 126 L N 0.749 121.990 121.223 0.031 0.000 2.046 126 L HA -0.495 nan 4.340 nan 0.000 0.208 126 L C 1.976 178.848 176.870 0.002 0.000 1.077 126 L CA 3.706 58.569 54.840 0.038 0.000 0.747 126 L CB -0.571 41.576 42.059 0.146 0.000 0.896 126 L HN 0.017 8.284 8.230 0.062 0.000 0.432 127 E N -1.611 118.613 120.200 0.040 0.000 2.106 127 E HA -0.385 nan 4.350 nan 0.000 0.192 127 E C 2.604 179.191 176.600 -0.022 0.000 0.984 127 E CA 3.376 59.786 56.400 0.018 0.000 0.806 127 E CB -0.399 29.320 29.700 0.031 0.000 0.750 127 E HN 0.539 8.822 8.360 0.074 0.121 0.458 128 S N -0.649 115.029 115.700 -0.037 0.000 2.382 128 S HA -0.212 nan 4.470 nan 0.000 0.228 128 S C 1.537 176.080 174.600 -0.096 0.000 1.027 128 S CA 3.017 61.184 58.200 -0.055 0.000 0.991 128 S CB -0.218 62.952 63.200 -0.049 0.000 0.823 128 S HN -0.583 7.619 8.310 -0.024 0.094 0.469 129 K N -0.171 120.124 120.400 -0.174 0.000 2.103 129 K HA -0.139 nan 4.320 nan 0.000 0.204 129 K C 1.692 178.217 176.600 -0.124 0.000 1.052 129 K CA 1.113 57.254 56.287 -0.243 0.000 0.945 129 K CB -0.009 32.150 32.500 -0.569 0.000 0.722 129 K HN -0.177 7.877 8.250 -0.186 0.085 0.443 130 A N -3.583 119.190 122.820 -0.079 0.000 2.172 130 A HA -0.031 nan 4.320 nan 0.000 0.216 130 A C 0.401 177.970 177.584 -0.025 0.000 1.154 130 A CA 0.880 52.899 52.037 -0.029 0.000 0.701 130 A CB 0.560 19.555 19.000 -0.009 0.000 0.789 130 A HN 0.083 8.107 8.150 -0.085 0.075 0.465 131 G N -2.554 106.225 108.800 -0.034 0.000 2.225 131 G HA2 -0.328 nan 3.960 nan 0.000 0.264 131 G HA3 -0.328 nan 3.960 nan 0.000 0.264 131 G C -0.928 173.961 174.900 -0.018 0.000 1.060 131 G CA -0.043 45.042 45.100 -0.025 0.000 0.833 131 G HN -0.400 7.673 8.290 -0.049 0.188 0.498 132 V N -6.601 113.302 119.914 -0.018 0.000 2.789 132 V HA 0.441 nan 4.120 nan 0.000 0.311 132 V C -1.513 174.573 176.094 -0.013 0.000 1.073 132 V CA -2.180 60.111 62.300 -0.016 0.000 0.921 132 V CB 2.040 33.852 31.823 -0.018 0.000 1.009 132 V HN -0.421 7.756 8.190 -0.021 0.000 0.426 133 K N 1.296 121.689 120.400 -0.012 0.000 2.365 133 K HA -0.022 nan 4.320 nan 0.000 0.199 133 K C 0.217 176.810 176.600 -0.011 0.000 1.045 133 K CA 0.831 57.113 56.287 -0.009 0.000 0.962 133 K CB 0.224 32.720 32.500 -0.008 0.000 0.759 133 K HN 0.117 8.462 8.250 -0.013 -0.103 0.469 134 S N -1.314 114.375 115.700 -0.019 0.000 2.533 134 S HA 0.161 nan 4.470 nan 0.000 0.271 134 S C -0.338 174.236 174.600 -0.043 0.000 1.143 134 S CA -1.297 56.884 58.200 -0.031 0.000 0.891 134 S CB 1.970 65.151 63.200 -0.032 0.000 1.105 134 S HN -0.547 7.901 8.310 -0.019 -0.149 0.468 135 R N 5.455 125.915 120.500 -0.067 0.000 2.328 135 R HA -0.155 nan 4.340 nan 0.000 0.207 135 R C 1.371 177.616 176.300 -0.091 0.000 1.056 135 R CA 2.485 58.536 56.100 -0.082 0.000 1.016 135 R CB -0.516 29.702 30.300 -0.137 0.000 0.872 135 R HN 0.246 8.684 8.270 -0.080 -0.216 0.471 136 S N 1.708 117.363 115.700 -0.076 0.000 2.447 136 S HA -0.159 nan 4.470 nan 0.000 0.233 136 S C 0.984 175.551 174.600 -0.054 0.000 1.006 136 S CA 2.696 60.860 58.200 -0.060 0.000 0.957 136 S CB -0.613 62.563 63.200 -0.039 0.000 0.773 136 S HN -0.321 7.866 8.310 -0.070 0.081 0.507 137 Q N -0.510 119.260 119.800 -0.049 0.000 2.451 137 Q HA -0.004 nan 4.340 nan 0.000 0.206 137 Q C -0.759 175.209 176.000 -0.054 0.000 0.947 137 Q CA 0.521 56.299 55.803 -0.042 0.000 0.937 137 Q CB 0.815 29.535 28.738 -0.031 0.000 1.025 137 Q HN -0.418 7.670 8.270 -0.048 0.153 0.511 138 V N 0.802 120.674 119.914 -0.071 0.000 2.294 138 V HA 0.113 nan 4.120 nan 0.000 0.272 138 V C -0.933 175.078 176.094 -0.139 0.000 1.027 138 V CA -1.130 61.120 62.300 -0.083 0.000 0.823 138 V CB -0.692 31.092 31.823 -0.064 0.000 1.030 138 V HN -0.497 7.453 8.190 -0.075 0.195 0.457 139 Q N 6.244 125.953 119.800 -0.151 0.000 2.395 139 Q HA 0.016 nan 4.340 nan 0.000 0.271 139 Q C -1.087 174.712 176.000 -0.334 0.000 1.026 139 Q CA 0.547 56.200 55.803 -0.250 0.000 0.900 139 Q CB 0.731 29.362 28.738 -0.179 0.000 1.266 139 Q HN 0.217 8.421 8.270 -0.110 0.000 0.430 140 L N 0.153 120.995 121.223 -0.634 0.000 2.332 140 L HA 0.758 nan 4.340 nan 0.000 0.269 140 L C -1.380 175.160 176.870 -0.551 0.000 1.016 140 L CA -1.018 53.450 54.840 -0.620 0.000 0.809 140 L CB 2.628 44.176 42.059 -0.851 0.000 1.280 140 L HN 0.675 8.344 8.230 -0.935 0.000 0.447 141 G N -3.513 105.153 108.800 -0.224 0.000 2.368 141 G HA2 0.030 nan 3.960 nan 0.000 0.301 141 G HA3 0.030 nan 3.960 nan 0.000 0.301 141 G C -0.145 174.684 174.900 -0.118 0.000 1.640 141 G CA 0.019 45.073 45.100 -0.076 0.000 0.941 141 G HN -0.464 7.721 8.290 -0.175 0.000 0.695 142 I N 2.635 123.075 120.570 -0.217 0.000 2.099 142 I HA -0.514 nan 4.170 nan 0.000 0.239 142 I C 1.443 177.473 176.117 -0.146 0.000 1.066 142 I CA 2.762 63.917 61.300 -0.241 0.000 1.324 142 I CB -0.710 36.976 38.000 -0.522 0.000 1.037 142 I HN 0.609 8.647 8.210 -0.287 0.000 0.401 143 Q N -1.037 118.673 119.800 -0.149 0.000 2.234 143 Q HA -0.336 nan 4.340 nan 0.000 0.206 143 Q C 2.693 178.651 176.000 -0.069 0.000 0.980 143 Q CA 3.030 58.775 55.803 -0.097 0.000 0.869 143 Q CB -1.667 27.020 28.738 -0.085 0.000 0.912 143 Q HN 0.471 8.628 8.270 -0.187 0.000 0.436 144 I N 0.340 120.866 120.570 -0.072 0.000 2.233 144 I HA -0.274 nan 4.170 nan 0.000 0.243 144 I C 1.869 177.969 176.117 -0.029 0.000 1.093 144 I CA 2.882 64.148 61.300 -0.057 0.000 1.380 144 I CB -0.413 37.538 38.000 -0.082 0.000 1.067 144 I HN -0.903 7.136 8.210 -0.090 0.117 0.413 145 L N 0.023 121.234 121.223 -0.021 0.000 2.046 145 L HA -0.442 nan 4.340 nan 0.000 0.208 145 L C 1.454 178.350 176.870 0.043 0.000 1.077 145 L CA 3.277 58.139 54.840 0.037 0.000 0.747 145 L CB -0.652 41.440 42.059 0.055 0.000 0.896 145 L HN 0.067 8.271 8.230 -0.045 0.000 0.432 146 D N -1.590 118.807 120.400 -0.004 0.000 2.123 146 D HA -0.376 nan 4.640 nan 0.000 0.196 146 D C 2.550 178.826 176.300 -0.041 0.000 0.992 146 D CA 3.509 57.491 54.000 -0.029 0.000 0.833 146 D CB -0.367 40.402 40.800 -0.051 0.000 0.954 146 D HN -0.043 8.313 8.370 -0.022 0.000 0.455 147 S N -1.492 114.187 115.700 -0.036 0.000 2.428 147 S HA -0.233 nan 4.470 nan 0.000 0.230 147 S C 2.604 177.177 174.600 -0.044 0.000 1.014 147 S CA 2.757 60.933 58.200 -0.040 0.000 0.957 147 S CB -0.238 62.942 63.200 -0.034 0.000 0.784 147 S HN -0.434 7.763 8.310 -0.033 0.093 0.499 148 N N 2.430 121.123 118.700 -0.013 0.000 2.300 148 N HA -0.201 nan 4.740 nan 0.000 0.179 148 N C 1.827 177.238 175.510 -0.164 0.000 1.016 148 N CA 3.088 56.139 53.050 0.001 0.000 0.876 148 N CB 0.218 38.804 38.487 0.164 0.000 0.979 148 N HN -0.389 7.865 8.380 0.011 0.133 0.432 149 I N -0.240 120.224 120.570 -0.175 0.000 2.179 149 I HA -0.484 nan 4.170 nan 0.000 0.242 149 I C 1.539 177.469 176.117 -0.311 0.000 1.088 149 I CA 4.105 65.180 61.300 -0.376 0.000 1.357 149 I CB -0.143 37.739 38.000 -0.196 0.000 1.051 149 I HN 0.116 8.298 8.210 -0.048 0.000 0.409 150 G N -2.422 106.270 108.800 -0.180 0.000 2.448 150 G HA2 -0.317 nan 3.960 nan 0.000 0.219 150 G HA3 -0.317 nan 3.960 nan 0.000 0.219 150 G C 0.643 175.460 174.900 -0.140 0.000 1.127 150 G CA 1.742 46.761 45.100 -0.135 0.000 0.766 150 G HN -0.217 7.991 8.290 -0.136 0.000 0.552 151 K N -1.334 118.967 120.400 -0.165 0.000 2.432 151 K HA -0.070 nan 4.320 nan 0.000 0.196 151 K C 0.342 176.794 176.600 -0.248 0.000 1.038 151 K CA 1.672 57.875 56.287 -0.139 0.000 0.986 151 K CB 0.097 32.541 32.500 -0.094 0.000 0.782 151 K HN -0.727 7.282 8.250 -0.175 0.137 0.485 152 I N -3.397 116.910 120.570 -0.439 0.000 3.673 152 I HA 0.025 nan 4.170 nan 0.000 0.281 152 I C 0.226 176.081 176.117 -0.437 0.000 1.182 152 I CA 0.548 61.394 61.300 -0.758 0.000 1.391 152 I CB 2.131 39.438 38.000 -1.156 0.000 1.383 152 I HN -0.392 7.393 8.210 -0.412 0.178 0.456 153 S N 0.872 116.368 115.700 -0.339 0.000 2.752 153 S HA -0.363 nan 4.470 nan 0.000 0.329 153 S C 0.937 175.546 174.600 0.014 0.000 1.204 153 S CA 2.399 60.513 58.200 -0.143 0.000 1.252 153 S CB -0.638 62.473 63.200 -0.149 0.000 1.053 153 S HN 0.182 8.237 8.310 -0.425 0.000 0.533 154 G N 5.979 114.890 108.800 0.185 0.000 2.199 154 G HA2 -0.441 nan 3.960 nan 0.000 0.254 154 G HA3 -0.441 nan 3.960 nan 0.000 0.254 154 G C -1.615 173.514 174.900 0.383 0.000 0.982 154 G CA 0.475 45.770 45.100 0.325 0.000 0.632 154 G HN 0.462 9.216 8.290 0.206 -0.341 0.529 155 V N -1.112 118.983 119.914 0.301 0.000 2.408 155 V HA 0.291 nan 4.120 nan 0.000 0.267 155 V C 0.317 176.709 176.094 0.497 0.000 1.047 155 V CA -1.379 61.113 62.300 0.319 0.000 0.937 155 V CB -0.109 31.829 31.823 0.192 0.000 0.999 155 V HN -0.482 7.623 8.190 0.176 0.190 0.472 156 M N 7.936 127.827 119.600 0.485 0.000 2.106 156 M HA -0.305 nan 4.480 nan 0.000 0.259 156 M C -0.699 175.689 176.300 0.147 0.000 1.068 156 M CA 3.268 58.814 55.300 0.409 0.000 1.100 156 M CB 0.275 33.077 32.600 0.336 0.000 1.351 156 M HN 0.598 9.122 8.290 0.390 0.000 0.404 157 S N -2.453 113.333 115.700 0.142 0.000 2.733 157 S HA 0.189 nan 4.470 nan 0.000 0.294 157 S C -1.363 173.295 174.600 0.097 0.000 1.149 157 S CA -0.505 57.676 58.200 -0.032 0.000 1.034 157 S CB 0.633 63.817 63.200 -0.026 0.000 1.015 157 S HN -0.389 8.030 8.310 0.207 0.015 0.486 158 F N 0.615 120.588 119.950 0.038 0.000 2.588 158 F HA 0.459 nan 4.527 nan 0.000 0.314 158 F C -1.246 174.586 175.800 0.052 0.000 1.069 158 F CA -2.192 55.831 58.000 0.037 0.000 0.931 158 F CB 1.932 40.948 39.000 0.027 0.000 1.260 158 F HN -0.261 7.503 8.300 -0.894 0.000 0.465 159 T N 1.583 116.259 114.554 0.204 0.000 2.816 159 T HA 0.154 nan 4.350 nan 0.000 0.282 159 T C 0.894 175.719 174.700 0.210 0.000 0.993 159 T CA -1.748 60.426 62.100 0.123 0.000 0.994 159 T CB 1.789 70.710 68.868 0.088 0.000 1.025 159 T HN 0.375 8.762 8.240 0.245 0.000 0.529 160 E N 1.690 121.986 120.200 0.159 0.000 2.204 160 E HA -0.250 nan 4.350 nan 0.000 0.194 160 E C 1.785 178.459 176.600 0.125 0.000 0.989 160 E CA 3.200 59.732 56.400 0.221 0.000 0.824 160 E CB 0.022 29.795 29.700 0.121 0.000 0.756 160 E HN 0.472 8.891 8.360 0.098 0.000 0.477 161 K N -0.243 120.205 120.400 0.079 0.000 2.001 161 K HA -0.162 nan 4.320 nan 0.000 0.208 161 K C 1.863 178.524 176.600 0.102 0.000 1.048 161 K CA 4.126 60.442 56.287 0.049 0.000 0.932 161 K CB -0.217 32.303 32.500 0.033 0.000 0.715 161 K HN -0.495 7.774 8.250 0.078 0.028 0.437 162 T N 1.616 116.255 114.554 0.142 0.000 2.720 162 T HA -0.249 nan 4.350 nan 0.000 0.268 162 T C 2.016 176.829 174.700 0.189 0.000 1.037 162 T CA 4.390 66.578 62.100 0.147 0.000 1.144 162 T CB -0.757 68.215 68.868 0.174 0.000 0.864 162 T HN -0.000 8.328 8.240 0.147 0.000 0.444 163 E N 1.261 121.651 120.200 0.316 0.000 2.047 163 E HA -0.338 nan 4.350 nan 0.000 0.191 163 E C 1.733 178.555 176.600 0.371 0.000 0.987 163 E CA 3.031 59.666 56.400 0.391 0.000 0.799 163 E CB -0.107 29.971 29.700 0.629 0.000 0.752 163 E HN -0.202 8.284 8.360 0.353 0.086 0.449 164 A N -0.607 122.410 122.820 0.328 0.000 1.902 164 A HA -0.307 nan 4.320 nan 0.000 0.217 164 A C 2.170 179.837 177.584 0.138 0.000 1.181 164 A CA 3.348 55.523 52.037 0.230 0.000 0.623 164 A CB -0.907 18.102 19.000 0.015 0.000 0.818 164 A HN 0.245 8.450 8.150 0.287 0.118 0.443 165 E N -0.814 119.451 120.200 0.108 0.000 2.077 165 E HA -0.378 nan 4.350 nan 0.000 0.193 165 E C 2.284 178.917 176.600 0.055 0.000 0.989 165 E CA 2.774 59.212 56.400 0.063 0.000 0.800 165 E CB -0.127 29.606 29.700 0.055 0.000 0.746 165 E HN -0.056 8.367 8.360 0.121 0.010 0.452 166 F N 1.391 121.318 119.950 -0.037 0.000 2.102 166 F HA -0.322 nan 4.527 nan 0.000 0.298 166 F C 1.202 176.962 175.800 -0.066 0.000 1.105 166 F CA 2.866 60.804 58.000 -0.104 0.000 1.239 166 F CB 0.159 39.019 39.000 -0.233 0.000 0.991 166 F HN -0.495 7.937 8.300 0.220 0.000 0.474 167 L N -0.599 120.389 121.223 -0.392 0.000 1.970 167 L HA -0.412 nan 4.340 nan 0.000 0.212 167 L C 2.175 178.928 176.870 -0.194 0.000 1.071 167 L CA 2.869 57.497 54.840 -0.353 0.000 0.751 167 L CB -1.473 40.653 42.059 0.111 0.000 0.889 167 L HN 0.028 8.257 8.230 -0.001 0.000 0.432 168 L N -2.194 119.014 121.223 -0.025 0.000 1.997 168 L HA -0.556 nan 4.340 nan 0.000 0.216 168 L C 2.373 179.234 176.870 -0.015 0.000 1.074 168 L CA 3.716 58.591 54.840 0.057 0.000 0.763 168 L CB -0.730 41.368 42.059 0.065 0.000 0.890 168 L HN 0.318 8.563 8.230 0.025 0.000 0.434 169 V N -2.351 117.504 119.914 -0.099 0.000 2.295 169 V HA -0.479 nan 4.120 nan 0.000 0.246 169 V C 1.920 177.943 176.094 -0.118 0.000 1.049 169 V CA 4.013 66.249 62.300 -0.107 0.000 1.024 169 V CB -1.065 30.701 31.823 -0.095 0.000 0.648 169 V HN -0.473 7.652 8.190 -0.109 0.000 0.447 170 A N -0.467 122.183 122.820 -0.283 0.000 1.898 170 A HA -0.296 nan 4.320 nan 0.000 0.216 170 A C 1.995 179.525 177.584 -0.090 0.000 1.181 170 A CA 3.280 55.166 52.037 -0.252 0.000 0.620 170 A CB -0.615 17.987 19.000 -0.664 0.000 0.819 170 A HN 0.043 7.917 8.150 -0.460 0.000 0.442 171 I N -1.798 118.718 120.570 -0.089 0.000 2.208 171 I HA -0.642 nan 4.170 nan 0.000 0.245 171 I C 2.054 178.221 176.117 0.084 0.000 1.097 171 I CA 4.223 65.530 61.300 0.012 0.000 1.363 171 I CB -0.064 37.940 38.000 0.006 0.000 1.051 171 I HN 0.460 8.465 8.210 -0.165 0.106 0.413 172 Q N -1.818 118.044 119.800 0.104 0.000 2.187 172 Q HA -0.236 nan 4.340 nan 0.000 0.199 172 Q C 2.688 178.776 176.000 0.147 0.000 0.957 172 Q CA 2.804 58.686 55.803 0.132 0.000 0.857 172 Q CB 0.181 28.975 28.738 0.094 0.000 0.929 172 Q HN -0.574 7.724 8.270 0.068 0.012 0.453 173 M N -1.917 117.768 119.600 0.143 0.000 2.558 173 M HA -0.167 nan 4.480 nan 0.000 0.255 173 M C 1.482 177.961 176.300 0.298 0.000 1.113 173 M CA 2.941 58.388 55.300 0.246 0.000 1.097 173 M CB 0.304 33.030 32.600 0.209 0.000 1.426 173 M HN -0.399 7.946 8.290 0.090 0.000 0.488 174 V N 0.292 120.322 119.914 0.193 0.000 3.149 174 V HA -0.081 nan 4.120 nan 0.000 0.217 174 V C 1.544 177.654 176.094 0.026 0.000 1.152 174 V CA 3.729 66.132 62.300 0.171 0.000 1.286 174 V CB -0.188 31.766 31.823 0.219 0.000 1.179 174 V HN 0.060 8.289 8.190 0.141 0.045 0.509 175 S N 0.689 116.402 115.700 0.023 0.000 2.368 175 S HA -0.319 nan 4.470 nan 0.000 0.224 175 S C 2.274 176.820 174.600 -0.090 0.000 1.029 175 S CA 4.028 62.197 58.200 -0.052 0.000 0.988 175 S CB -0.735 62.450 63.200 -0.025 0.000 0.838 175 S HN -0.292 8.052 8.310 0.057 0.000 0.462 176 E N 1.407 121.616 120.200 0.015 0.000 2.150 176 E HA -0.219 nan 4.350 nan 0.000 0.193 176 E C 2.177 178.854 176.600 0.130 0.000 0.985 176 E CA 2.567 59.021 56.400 0.089 0.000 0.814 176 E CB -0.760 29.056 29.700 0.193 0.000 0.752 176 E HN -0.029 8.367 8.360 0.060 0.000 0.466 177 A N -0.961 121.922 122.820 0.105 0.000 1.968 177 A HA -0.117 nan 4.320 nan 0.000 0.217 177 A C 1.794 179.362 177.584 -0.025 0.000 1.169 177 A CA 2.673 54.778 52.037 0.112 0.000 0.638 177 A CB -1.000 18.116 19.000 0.193 0.000 0.812 177 A HN -0.404 7.796 8.150 0.101 0.010 0.446 178 A N -1.547 121.194 122.820 -0.131 0.000 1.929 178 A HA -0.214 nan 4.320 nan 0.000 0.216 178 A C 2.562 180.026 177.584 -0.200 0.000 1.176 178 A CA 2.701 54.614 52.037 -0.207 0.000 0.628 178 A CB -0.709 18.143 19.000 -0.248 0.000 0.816 178 A HN 0.042 8.010 8.150 -0.113 0.114 0.444 179 R N -2.111 118.207 120.500 -0.303 0.000 2.092 179 R HA -0.198 nan 4.340 nan 0.000 0.231 179 R C 0.416 176.351 176.300 -0.609 0.000 1.119 179 R CA 3.207 58.955 56.100 -0.586 0.000 0.970 179 R CB 0.766 30.376 30.300 -1.150 0.000 0.864 179 R HN 0.032 8.141 8.270 -0.270 0.000 0.440 180 F N -3.726 116.222 119.950 -0.004 0.000 2.477 180 F HA 0.310 nan 4.527 nan 0.000 0.335 180 F C -0.409 175.449 175.800 0.097 0.000 1.130 180 F CA -1.908 56.149 58.000 0.094 0.000 0.948 180 F CB 1.594 40.683 39.000 0.147 0.000 1.154 180 F HN -0.247 8.061 8.300 0.013 0.000 0.439 181 K N 4.954 125.523 120.400 0.282 0.000 2.097 181 K HA -0.363 nan 4.320 nan 0.000 0.206 181 K C 1.783 178.507 176.600 0.207 0.000 1.049 181 K CA 2.729 59.128 56.287 0.186 0.000 0.933 181 K CB -0.335 32.260 32.500 0.158 0.000 0.717 181 K HN 0.287 8.714 8.250 0.295 0.000 0.442 182 Y N 0.319 120.722 120.300 0.173 0.000 2.165 182 Y HA -0.384 nan 4.550 nan 0.000 0.286 182 Y C 1.999 177.960 175.900 0.101 0.000 1.155 182 Y CA 3.718 61.882 58.100 0.106 0.000 1.164 182 Y CB -0.130 38.376 38.460 0.077 0.000 0.978 182 Y HN -0.744 7.800 8.280 0.458 0.011 0.513 183 I N -2.871 117.840 120.570 0.235 0.000 2.315 183 I HA -0.566 nan 4.170 nan 0.000 0.248 183 I C 1.737 177.935 176.117 0.136 0.000 1.117 183 I CA 3.368 64.773 61.300 0.174 0.000 1.404 183 I CB -0.458 37.714 38.000 0.286 0.000 1.071 183 I HN -0.196 8.177 8.210 0.406 0.082 0.419 184 E N 0.758 121.052 120.200 0.156 0.000 2.051 184 E HA -0.427 nan 4.350 nan 0.000 0.192 184 E C 2.305 178.994 176.600 0.148 0.000 0.991 184 E CA 3.713 60.247 56.400 0.223 0.000 0.799 184 E CB -0.195 29.574 29.700 0.115 0.000 0.748 184 E HN -0.452 7.920 8.360 0.164 0.087 0.449 185 N N -0.544 118.155 118.700 -0.002 0.000 2.223 185 N HA -0.280 nan 4.740 nan 0.000 0.185 185 N C 2.717 178.100 175.510 -0.211 0.000 1.016 185 N CA 2.846 55.838 53.050 -0.098 0.000 0.863 185 N CB -0.630 37.769 38.487 -0.146 0.000 0.983 185 N HN -0.087 8.291 8.380 -0.003 0.000 0.429 186 Q N -0.360 119.252 119.800 -0.313 0.000 2.079 186 Q HA -0.193 nan 4.340 nan 0.000 0.200 186 Q C 2.488 178.145 176.000 -0.572 0.000 0.974 186 Q CA 2.850 58.378 55.803 -0.458 0.000 0.840 186 Q CB -0.139 28.368 28.738 -0.384 0.000 0.898 186 Q HN -0.413 7.571 8.270 -0.287 0.114 0.430 187 V N 0.036 119.810 119.914 -0.233 0.000 2.427 187 V HA -0.335 nan 4.120 nan 0.000 0.248 187 V C 0.933 177.001 176.094 -0.043 0.000 1.051 187 V CA 3.883 66.122 62.300 -0.101 0.000 1.048 187 V CB -0.669 31.189 31.823 0.059 0.000 0.666 187 V HN -0.545 7.611 8.190 -0.057 0.000 0.456 188 K N -4.144 116.258 120.400 0.005 0.000 2.217 188 K HA -0.090 nan 4.320 nan 0.000 0.202 188 K C 3.184 179.778 176.600 -0.010 0.000 1.051 188 K CA 2.296 58.612 56.287 0.047 0.000 0.952 188 K CB -0.160 32.346 32.500 0.011 0.000 0.736 188 K HN -0.262 7.910 8.250 0.002 0.080 0.453 189 T N 0.663 115.145 114.554 -0.120 0.000 2.951 189 T HA -0.141 nan 4.350 nan 0.000 0.268 189 T C 0.169 174.791 174.700 -0.129 0.000 1.073 189 T CA 3.383 65.402 62.100 -0.135 0.000 1.134 189 T CB -0.194 68.555 68.868 -0.200 0.000 0.884 189 T HN -0.151 7.981 8.240 -0.180 0.000 0.479 190 N N -1.880 116.701 118.700 -0.200 0.000 2.401 190 N HA 0.286 nan 4.740 nan 0.000 0.264 190 N C 0.096 175.608 175.510 0.004 0.000 1.238 190 N CA -0.544 52.421 53.050 -0.142 0.000 0.889 190 N CB 0.560 38.836 38.487 -0.352 0.000 1.196 190 N HN -0.656 7.426 8.380 -0.281 0.130 0.511 191 F N 2.685 122.576 119.950 -0.098 0.000 2.120 191 F HA -0.402 nan 4.527 nan 0.000 0.300 191 F C -0.460 175.331 175.800 -0.014 0.000 1.095 191 F CA 4.482 62.445 58.000 -0.062 0.000 1.249 191 F CB 0.329 39.295 39.000 -0.056 0.000 0.995 191 F HN -0.910 7.345 8.300 0.174 0.149 0.480 192 N N -3.487 115.240 118.700 0.045 0.000 2.313 192 N HA -0.030 nan 4.740 nan 0.000 0.207 192 N C -1.063 174.433 175.510 -0.023 0.000 1.141 192 N CA 0.055 53.098 53.050 -0.012 0.000 0.830 192 N CB -0.011 38.509 38.487 0.056 0.000 1.008 192 N HN 0.201 8.643 8.380 0.124 0.012 0.481 193 R N -3.141 117.353 120.500 -0.010 0.000 2.747 193 R HA 0.204 nan 4.340 nan 0.000 0.272 193 R C -2.188 174.158 176.300 0.077 0.000 1.032 193 R CA -1.579 54.534 56.100 0.021 0.000 0.896 193 R CB 1.443 31.765 30.300 0.037 0.000 1.253 193 R HN -0.457 7.727 8.270 -0.009 0.081 0.461 194 A N -0.849 122.005 122.820 0.057 0.000 2.354 194 A HA 0.437 nan 4.320 nan 0.000 0.269 194 A C -1.606 176.065 177.584 0.145 0.000 1.109 194 A CA -0.286 51.774 52.037 0.038 0.000 0.800 194 A CB 0.680 19.667 19.000 -0.022 0.000 1.045 194 A HN 0.229 8.398 8.150 0.031 0.000 0.489 195 F N -0.591 119.334 119.950 -0.042 0.000 2.619 195 F HA 0.360 nan 4.527 nan 0.000 0.308 195 F C -2.659 173.124 175.800 -0.028 0.000 1.097 195 F CA -1.536 56.444 58.000 -0.033 0.000 0.953 195 F CB 2.794 41.774 39.000 -0.034 0.000 1.287 195 F HN 0.607 8.747 8.300 -0.266 0.000 0.446 196 N N 2.338 121.076 118.700 0.063 0.000 2.472 196 N HA 0.285 nan 4.740 nan 0.000 0.277 196 N C -2.288 173.273 175.510 0.086 0.000 1.081 196 N CA -2.217 50.816 53.050 -0.029 0.000 0.973 196 N CB 0.283 38.775 38.487 0.007 0.000 1.105 196 N HN 0.321 8.797 8.380 0.160 0.000 0.470 197 P HA -0.054 nan 4.420 nan 0.000 0.266 197 P C -1.381 175.974 177.300 0.092 0.000 1.215 197 P CA 0.071 63.230 63.100 0.098 0.000 0.763 197 P CB 0.283 31.976 31.700 -0.012 0.000 0.806 198 N N 3.859 122.645 118.700 0.143 0.000 2.354 198 N HA -0.012 nan 4.740 nan 0.000 0.246 198 N C -0.137 175.408 175.510 0.059 0.000 1.285 198 N CA -1.736 51.371 53.050 0.095 0.000 0.925 198 N CB -1.032 37.521 38.487 0.110 0.000 1.174 198 N HN -0.265 8.240 8.380 0.209 0.000 0.478 199 P HA -0.292 nan 4.420 nan 0.000 0.219 199 P C 1.203 178.504 177.300 0.001 0.000 1.146 199 P CA 3.124 66.229 63.100 0.009 0.000 0.808 199 P CB 0.149 31.853 31.700 0.006 0.000 0.779 200 K N -1.196 119.201 120.400 -0.005 0.000 2.062 200 K HA -0.169 nan 4.320 nan 0.000 0.205 200 K C 2.137 178.701 176.600 -0.061 0.000 1.051 200 K CA 3.161 59.401 56.287 -0.079 0.000 0.941 200 K CB 0.084 32.420 32.500 -0.272 0.000 0.719 200 K HN -0.565 7.785 8.250 0.018 -0.090 0.440 201 V N -2.151 117.822 119.914 0.098 0.000 2.343 201 V HA -0.343 nan 4.120 nan 0.000 0.247 201 V C 1.804 177.889 176.094 -0.014 0.000 1.051 201 V CA 3.570 65.942 62.300 0.120 0.000 1.036 201 V CB -1.068 30.884 31.823 0.215 0.000 0.654 201 V HN 0.054 8.708 8.190 0.170 -0.361 0.451 202 L N -1.231 119.975 121.223 -0.028 0.000 2.056 202 L HA -0.434 nan 4.340 nan 0.000 0.207 202 L C 2.245 179.073 176.870 -0.069 0.000 1.078 202 L CA 3.110 57.899 54.840 -0.086 0.000 0.749 202 L CB -1.048 40.954 42.059 -0.095 0.000 0.901 202 L HN -0.286 7.944 8.230 0.001 0.000 0.433 203 N N -0.692 117.979 118.700 -0.048 0.000 2.120 203 N HA -0.281 nan 4.740 nan 0.000 0.188 203 N C 2.497 177.978 175.510 -0.049 0.000 1.024 203 N CA 3.105 56.139 53.050 -0.026 0.000 0.852 203 N CB -0.025 38.461 38.487 -0.000 0.000 1.003 203 N HN -0.516 7.841 8.380 -0.040 0.000 0.424 204 L N -0.742 120.380 121.223 -0.169 0.000 2.046 204 L HA -0.319 nan 4.340 nan 0.000 0.208 204 L C 2.595 179.328 176.870 -0.228 0.000 1.077 204 L CA 3.184 57.758 54.840 -0.443 0.000 0.747 204 L CB -0.344 41.152 42.059 -0.938 0.000 0.896 204 L HN 0.093 8.214 8.230 -0.161 0.012 0.432 205 Q N -1.743 118.033 119.800 -0.040 0.000 2.124 205 Q HA -0.302 nan 4.340 nan 0.000 0.202 205 Q C 2.626 178.821 176.000 0.324 0.000 0.977 205 Q CA 3.133 59.088 55.803 0.253 0.000 0.850 205 Q CB -0.194 28.627 28.738 0.140 0.000 0.901 205 Q HN -0.381 7.736 8.270 -0.109 0.088 0.429 206 E N -3.183 117.132 120.200 0.191 0.000 2.435 206 E HA -0.025 nan 4.350 nan 0.000 0.195 206 E C 0.943 177.665 176.600 0.202 0.000 1.029 206 E CA 1.462 57.979 56.400 0.194 0.000 0.865 206 E CB 0.417 30.179 29.700 0.104 0.000 0.833 206 E HN -0.445 7.841 8.360 0.093 0.131 0.510 207 T N -6.389 108.295 114.554 0.217 0.000 3.200 207 T HA 0.430 nan 4.350 nan 0.000 0.284 207 T C 0.134 175.016 174.700 0.303 0.000 1.009 207 T CA -1.680 60.531 62.100 0.185 0.000 0.907 207 T CB -0.169 68.746 68.868 0.078 0.000 1.120 207 T HN -0.284 7.929 8.240 0.215 0.156 0.534 208 W N 3.271 124.742 121.300 0.283 0.000 2.335 208 W HA -0.385 nan 4.660 nan 0.000 0.311 208 W C 0.745 177.364 176.519 0.166 0.000 1.213 208 W CA 4.720 62.285 57.345 0.366 0.000 1.274 208 W CB -0.351 29.347 29.460 0.397 0.000 1.148 208 W HN -0.755 7.733 8.180 0.613 0.060 0.498 209 G N -3.183 105.628 108.800 0.019 0.000 2.446 209 G HA2 -0.496 nan 3.960 nan 0.000 0.217 209 G HA3 -0.496 nan 3.960 nan 0.000 0.217 209 G C 0.930 175.719 174.900 -0.184 0.000 1.168 209 G CA 2.184 47.138 45.100 -0.244 0.000 0.771 209 G HN 0.576 9.046 8.290 0.299 0.000 0.551 210 K N 1.734 122.103 120.400 -0.053 0.000 2.009 210 K HA -0.371 nan 4.320 nan 0.000 0.210 210 K C 2.453 179.013 176.600 -0.067 0.000 1.049 210 K CA 3.178 59.435 56.287 -0.050 0.000 0.929 210 K CB -0.378 32.114 32.500 -0.014 0.000 0.714 210 K HN -0.387 7.875 8.250 0.019 0.000 0.440 211 I N -0.395 120.157 120.570 -0.030 0.000 2.208 211 I HA -0.597 nan 4.170 nan 0.000 0.245 211 I C 2.077 178.152 176.117 -0.071 0.000 1.097 211 I CA 3.928 65.218 61.300 -0.017 0.000 1.363 211 I CB -0.406 37.671 38.000 0.127 0.000 1.051 211 I HN 0.283 8.507 8.210 0.023 0.000 0.413 212 S N -0.099 115.490 115.700 -0.186 0.000 2.368 212 S HA -0.279 nan 4.470 nan 0.000 0.224 212 S C 2.615 177.121 174.600 -0.157 0.000 1.029 212 S CA 4.175 62.227 58.200 -0.247 0.000 0.988 212 S CB -0.481 62.382 63.200 -0.562 0.000 0.838 212 S HN 0.080 8.149 8.310 -0.246 0.093 0.462 213 T N 4.843 119.297 114.554 -0.166 0.000 2.701 213 T HA -0.252 nan 4.350 nan 0.000 0.263 213 T C 1.437 176.126 174.700 -0.019 0.000 1.040 213 T CA 4.790 66.830 62.100 -0.100 0.000 1.147 213 T CB -0.412 68.390 68.868 -0.109 0.000 0.865 213 T HN -0.012 8.109 8.240 -0.198 0.000 0.426 214 A N 1.697 124.488 122.820 -0.047 0.000 1.917 214 A HA -0.301 nan 4.320 nan 0.000 0.219 214 A C 1.947 179.506 177.584 -0.040 0.000 1.182 214 A CA 3.249 55.258 52.037 -0.047 0.000 0.633 214 A CB -0.845 18.111 19.000 -0.073 0.000 0.819 214 A HN 0.311 8.312 8.150 -0.069 0.107 0.448 215 I N -4.127 116.424 120.570 -0.032 0.000 2.353 215 I HA -0.403 nan 4.170 nan 0.000 0.248 215 I C 2.226 178.408 176.117 0.109 0.000 1.119 215 I CA 3.339 64.625 61.300 -0.024 0.000 1.417 215 I CB 0.037 38.035 38.000 -0.004 0.000 1.078 215 I HN -0.206 7.973 8.210 -0.036 0.009 0.421 216 H N 0.845 119.917 119.070 0.003 0.000 2.353 216 H HA -0.275 nan 4.556 nan 0.000 0.300 216 H C 1.417 176.762 175.328 0.028 0.000 1.090 216 H CA 3.759 59.808 56.048 0.003 0.000 1.327 216 H CB 0.570 30.271 29.762 -0.101 0.000 1.383 216 H HN -0.236 8.041 8.280 0.124 0.078 0.508 217 D N -1.363 119.056 120.400 0.031 0.000 2.355 217 D HA -0.053 nan 4.640 nan 0.000 0.218 217 D C -0.413 175.885 176.300 -0.004 0.000 1.004 217 D CA 0.764 54.756 54.000 -0.013 0.000 0.880 217 D CB -0.245 40.578 40.800 0.037 0.000 0.911 217 D HN 0.039 8.472 8.370 0.104 0.000 0.528 218 A N -0.241 122.601 122.820 0.037 0.000 2.540 218 A HA -0.121 nan 4.320 nan 0.000 0.239 218 A C -0.656 177.011 177.584 0.138 0.000 1.061 218 A CA 0.977 53.031 52.037 0.029 0.000 0.758 218 A CB 0.539 19.443 19.000 -0.160 0.000 0.991 218 A HN -0.901 7.091 8.150 0.050 0.188 0.502 219 K N 4.257 124.700 120.400 0.071 0.000 2.293 219 K HA 0.227 nan 4.320 nan 0.000 0.267 219 K C 0.098 176.757 176.600 0.098 0.000 1.010 219 K CA -2.149 54.184 56.287 0.077 0.000 0.875 219 K CB 0.079 32.592 32.500 0.021 0.000 1.106 219 K HN -0.029 8.228 8.250 0.013 0.000 0.450 220 N N 2.515 121.308 118.700 0.154 0.000 2.809 220 N HA -0.403 nan 4.740 nan 0.000 0.244 220 N C -0.176 175.431 175.510 0.162 0.000 1.018 220 N CA 1.482 54.617 53.050 0.142 0.000 0.917 220 N CB -0.713 37.810 38.487 0.060 0.000 1.130 220 N HN 1.156 9.627 8.380 0.151 0.000 0.591 221 G N -7.675 101.191 108.800 0.110 0.000 2.184 221 G HA2 -0.295 nan 3.960 nan 0.000 0.206 221 G HA3 -0.295 nan 3.960 nan 0.000 0.206 221 G C -1.680 173.096 174.900 -0.206 0.000 0.995 221 G CA -0.253 44.712 45.100 -0.225 0.000 0.651 221 G HN -0.339 7.982 8.290 0.199 0.088 0.511 222 V N 2.080 121.932 119.914 -0.103 0.000 2.383 222 V HA 0.381 nan 4.120 nan 0.000 0.275 222 V C -0.449 175.587 176.094 -0.097 0.000 1.036 222 V CA -1.182 61.065 62.300 -0.088 0.000 0.889 222 V CB 0.060 31.857 31.823 -0.043 0.000 0.985 222 V HN -0.075 7.905 8.190 -0.042 0.186 0.459 223 L N 9.797 130.952 121.223 -0.114 0.000 2.499 223 L HA -0.000 nan 4.340 nan 0.000 0.273 223 L C -0.900 175.929 176.870 -0.070 0.000 1.195 223 L CA -1.629 53.149 54.840 -0.104 0.000 0.882 223 L CB -1.557 40.432 42.059 -0.117 0.000 1.133 223 L HN -0.162 7.995 8.230 -0.121 0.000 0.483 224 P HA -0.237 nan 4.420 nan 0.000 0.222 224 P C -1.332 175.945 177.300 -0.040 0.000 1.157 224 P CA 2.117 65.195 63.100 -0.038 0.000 0.905 224 P CB 0.271 31.952 31.700 -0.032 0.000 0.792 225 K N -5.844 114.527 120.400 -0.049 0.000 2.522 225 K HA 0.290 nan 4.320 nan 0.000 0.275 225 K C -3.086 173.476 176.600 -0.064 0.000 1.006 225 K CA -2.980 53.278 56.287 -0.048 0.000 0.890 225 K CB 0.685 33.160 32.500 -0.041 0.000 1.475 225 K HN -0.768 7.438 8.250 -0.056 0.010 0.441 226 P HA -0.003 nan 4.420 nan 0.000 0.271 226 P C -1.604 175.637 177.300 -0.098 0.000 1.220 226 P CA 0.069 63.120 63.100 -0.082 0.000 0.768 226 P CB 0.390 32.050 31.700 -0.066 0.000 0.848 227 L N 5.631 126.770 121.223 -0.140 0.000 2.272 227 L HA 0.352 nan 4.340 nan 0.000 0.289 227 L C -1.726 175.020 176.870 -0.205 0.000 1.032 227 L CA -1.278 53.465 54.840 -0.162 0.000 0.810 227 L CB 2.283 44.229 42.059 -0.189 0.000 1.205 227 L HN 0.495 8.630 8.230 -0.159 0.000 0.422 228 E N 6.712 126.824 120.200 -0.147 0.000 2.001 228 E HA 0.430 nan 4.350 nan 0.000 0.279 228 E C -0.827 175.695 176.600 -0.129 0.000 1.045 228 E CA -0.116 56.205 56.400 -0.132 0.000 0.833 228 E CB -0.021 29.639 29.700 -0.065 0.000 1.077 228 E HN 0.372 8.667 8.360 -0.110 0.000 0.397 229 L N 3.494 124.599 121.223 -0.196 0.000 2.585 229 L HA 0.414 nan 4.340 nan 0.000 0.260 229 L C -1.780 175.157 176.870 0.112 0.000 1.085 229 L CA -1.505 53.274 54.840 -0.102 0.000 0.913 229 L CB 3.430 45.302 42.059 -0.312 0.000 1.638 229 L HN 0.560 8.515 8.230 -0.313 0.087 0.531 230 V N -3.592 116.467 119.914 0.241 0.000 2.760 230 V HA 0.482 nan 4.120 nan 0.000 0.309 230 V C -2.019 174.203 176.094 0.214 0.000 1.077 230 V CA -2.722 59.712 62.300 0.222 0.000 0.910 230 V CB 3.142 35.018 31.823 0.089 0.000 1.008 230 V HN -0.042 8.285 8.190 0.229 0.000 0.424 231 D N 3.280 123.714 120.400 0.058 0.000 2.440 231 D HA 0.140 nan 4.640 nan 0.000 0.269 231 D C 1.606 177.820 176.300 -0.143 0.000 1.249 231 D CA -1.270 52.600 54.000 -0.216 0.000 1.055 231 D CB 0.908 41.483 40.800 -0.375 0.000 1.104 231 D HN 0.107 8.528 8.370 0.086 0.000 0.561 232 A N -2.259 120.461 122.820 -0.168 0.000 1.972 232 A HA -0.159 nan 4.320 nan 0.000 0.219 232 A C 1.030 178.599 177.584 -0.024 0.000 1.169 232 A CA 2.791 54.800 52.037 -0.048 0.000 0.635 232 A CB -0.450 18.555 19.000 0.008 0.000 0.810 232 A HN 0.348 8.348 8.150 -0.250 0.000 0.446 233 S N -3.309 112.365 115.700 -0.043 0.000 2.561 233 S HA -0.095 nan 4.470 nan 0.000 0.225 233 S C 0.919 175.511 174.600 -0.012 0.000 0.977 233 S CA 0.128 58.313 58.200 -0.024 0.000 0.926 233 S CB 0.445 63.627 63.200 -0.030 0.000 0.769 233 S HN -0.618 7.746 8.310 -0.075 -0.099 0.533 234 G N 0.786 109.579 108.800 -0.012 0.000 2.131 234 G HA2 -0.387 nan 3.960 nan 0.000 0.223 234 G HA3 -0.387 nan 3.960 nan 0.000 0.223 234 G C -1.136 173.772 174.900 0.013 0.000 0.990 234 G CA -0.174 44.928 45.100 0.003 0.000 0.671 234 G HN -0.498 7.670 8.290 -0.025 0.107 0.521 235 A N 0.104 122.930 122.820 0.011 0.000 2.293 235 A HA 0.205 nan 4.320 nan 0.000 0.302 235 A C -0.734 176.892 177.584 0.070 0.000 1.119 235 A CA -1.159 50.893 52.037 0.026 0.000 0.823 235 A CB 1.416 20.422 19.000 0.009 0.000 1.097 235 A HN -0.188 8.211 8.150 -0.008 -0.253 0.491 236 K N 1.915 122.358 120.400 0.072 0.000 2.511 236 K HA -0.183 nan 4.320 nan 0.000 0.280 236 K C -0.950 175.764 176.600 0.190 0.000 1.008 236 K CA 1.292 57.638 56.287 0.099 0.000 1.050 236 K CB 0.296 32.832 32.500 0.059 0.000 0.889 236 K HN 0.327 8.606 8.250 0.049 0.000 0.484 237 W N 7.981 129.258 121.300 -0.038 0.000 2.563 237 W HA 0.208 nan 4.660 nan 0.000 0.301 237 W C -2.637 173.859 176.519 -0.038 0.000 1.006 237 W CA -2.362 54.957 57.345 -0.043 0.000 1.382 237 W CB 1.367 30.790 29.460 -0.062 0.000 1.262 237 W HN 0.909 9.129 8.180 0.189 0.074 0.403 238 I N 7.717 128.270 120.570 -0.029 0.000 2.325 238 I HA 0.263 nan 4.170 nan 0.000 0.291 238 I C -0.770 175.199 176.117 -0.246 0.000 1.019 238 I CA -0.916 60.286 61.300 -0.164 0.000 1.302 238 I CB 0.402 38.368 38.000 -0.057 0.000 1.401 238 I HN -0.001 8.285 8.210 0.127 0.000 0.485 239 V N 8.313 127.995 119.914 -0.385 0.000 2.483 239 V HA 0.325 nan 4.120 nan 0.000 0.295 239 V C -0.769 175.210 176.094 -0.191 0.000 1.035 239 V CA -1.343 60.760 62.300 -0.328 0.000 0.896 239 V CB 1.009 32.529 31.823 -0.505 0.000 0.986 239 V HN 0.826 8.773 8.190 -0.406 0.000 0.447 240 L N 3.934 125.083 121.223 -0.123 0.000 2.717 240 L HA 0.411 nan 4.340 nan 0.000 0.239 240 L C 0.097 176.908 176.870 -0.098 0.000 1.086 240 L CA 0.381 55.165 54.840 -0.094 0.000 0.897 240 L CB 1.533 43.557 42.059 -0.059 0.000 1.214 240 L HN 0.411 8.886 8.230 -0.099 -0.304 0.508 241 R N -2.505 117.936 120.500 -0.099 0.000 2.888 241 R HA 0.427 nan 4.340 nan 0.000 0.266 241 R C 1.447 177.660 176.300 -0.144 0.000 1.020 241 R CA -1.168 54.863 56.100 -0.115 0.000 0.963 241 R CB 2.594 32.849 30.300 -0.075 0.000 1.197 241 R HN -0.388 8.060 8.270 -0.089 -0.231 0.481 242 V N -2.193 117.590 119.914 -0.219 0.000 2.548 242 V HA -0.213 nan 4.120 nan 0.000 0.249 242 V C 0.799 176.827 176.094 -0.109 0.000 1.055 242 V CA 3.494 65.647 62.300 -0.244 0.000 1.065 242 V CB -0.547 30.952 31.823 -0.539 0.000 0.681 242 V HN 0.405 8.438 8.190 -0.261 0.000 0.462 243 D N -1.359 118.997 120.400 -0.073 0.000 2.263 243 D HA -0.166 nan 4.640 nan 0.000 0.208 243 D C 1.809 178.133 176.300 0.040 0.000 0.971 243 D CA 2.697 56.696 54.000 -0.002 0.000 0.867 243 D CB -0.482 40.323 40.800 0.007 0.000 0.929 243 D HN 0.493 8.785 8.370 -0.100 0.018 0.492 244 E N -2.701 117.521 120.200 0.036 0.000 2.299 244 E HA -0.120 nan 4.350 nan 0.000 0.193 244 E C 0.167 176.884 176.600 0.195 0.000 0.998 244 E CA 1.306 57.775 56.400 0.115 0.000 0.851 244 E CB 0.608 30.360 29.700 0.087 0.000 0.795 244 E HN -0.606 7.587 8.360 -0.012 0.160 0.492 245 I N -3.167 117.460 120.570 0.095 0.000 4.312 245 I HA 0.077 nan 4.170 nan 0.000 0.324 245 I C 0.498 176.712 176.117 0.163 0.000 1.298 245 I CA -1.070 60.308 61.300 0.130 0.000 1.231 245 I CB 1.782 39.761 38.000 -0.035 0.000 1.152 245 I HN -0.743 7.484 8.210 0.029 0.000 0.421 246 K N 1.772 122.237 120.400 0.109 0.000 2.044 246 K HA -0.221 nan 4.320 nan 0.000 0.210 246 K C -0.720 175.969 176.600 0.148 0.000 1.049 246 K CA 5.615 61.971 56.287 0.115 0.000 0.927 246 K CB -1.972 30.573 32.500 0.074 0.000 0.713 246 K HN -0.043 8.247 8.250 0.067 0.000 0.443 247 P HA -0.198 nan 4.420 nan 0.000 0.216 247 P C 0.137 177.553 177.300 0.193 0.000 1.150 247 P CA 2.396 65.584 63.100 0.146 0.000 0.843 247 P CB -0.449 31.330 31.700 0.132 0.000 0.787 248 D N -4.470 116.078 120.400 0.247 0.000 2.355 248 D HA 0.051 nan 4.640 nan 0.000 0.218 248 D C -0.504 176.056 176.300 0.434 0.000 1.004 248 D CA 0.774 54.973 54.000 0.332 0.000 0.880 248 D CB 0.735 41.714 40.800 0.298 0.000 0.911 248 D HN -0.248 8.251 8.370 0.241 0.015 0.528 249 V N -0.756 119.364 119.914 0.342 0.000 2.435 249 V HA 0.287 nan 4.120 nan 0.000 0.290 249 V C -1.105 175.082 176.094 0.154 0.000 1.030 249 V CA -1.154 61.327 62.300 0.302 0.000 0.881 249 V CB 0.921 32.907 31.823 0.272 0.000 0.983 249 V HN -0.270 7.884 8.190 0.266 0.195 0.445 250 A N 7.650 130.513 122.820 0.071 0.000 1.963 250 A HA 0.345 nan 4.320 nan 0.000 0.207 250 A C -0.725 176.869 177.584 0.018 0.000 1.243 250 A CA 1.249 53.304 52.037 0.030 0.000 0.728 250 A CB 1.861 20.856 19.000 -0.008 0.000 0.895 250 A HN 0.644 8.701 8.150 0.009 0.099 0.467 251 L N -2.909 118.316 121.223 0.002 0.000 2.401 251 L HA 0.378 nan 4.340 nan 0.000 0.266 251 L C -1.651 175.354 176.870 0.226 0.000 0.991 251 L CA -1.258 53.629 54.840 0.078 0.000 0.818 251 L CB 3.901 45.990 42.059 0.050 0.000 1.321 251 L HN -0.541 7.645 8.230 -0.072 0.000 0.413 252 L N 0.629 121.957 121.223 0.174 0.000 2.322 252 L HA 0.337 nan 4.340 nan 0.000 0.279 252 L C -1.272 175.579 176.870 -0.032 0.000 1.036 252 L CA -1.540 53.334 54.840 0.056 0.000 0.807 252 L CB 1.696 43.748 42.059 -0.012 0.000 1.226 252 L HN 0.554 8.858 8.230 0.123 0.000 0.433 253 N N 1.839 120.193 118.700 -0.577 0.000 2.441 253 N HA -0.154 nan 4.740 nan 0.000 0.251 253 N C -1.094 174.223 175.510 -0.320 0.000 1.242 253 N CA 0.365 52.998 53.050 -0.697 0.000 0.898 253 N CB 0.808 38.444 38.487 -1.419 0.000 1.100 253 N HN -0.162 7.609 8.380 -1.016 0.000 0.443 254 Y N 4.983 125.145 120.300 -0.230 0.000 2.632 254 Y HA -0.259 nan 4.550 nan 0.000 0.329 254 Y C -0.971 174.774 175.900 -0.259 0.000 1.174 254 Y CA 1.696 59.685 58.100 -0.185 0.000 1.469 254 Y CB 0.412 38.792 38.460 -0.132 0.000 1.242 254 Y HN -0.501 7.794 8.280 0.025 0.000 0.540 255 V N 9.123 128.329 119.914 -1.180 0.000 2.443 255 V HA 0.160 nan 4.120 nan 0.000 0.293 255 V C -0.257 175.010 176.094 -1.377 0.000 1.021 255 V CA -1.119 60.518 62.300 -1.105 0.000 0.848 255 V CB 2.041 33.304 31.823 -0.932 0.000 0.998 255 V HN -0.405 7.113 8.190 -1.121 0.000 0.424 256 G N 5.755 113.982 108.800 -0.954 0.000 2.353 256 G HA2 -0.016 nan 3.960 nan 0.000 0.239 256 G HA3 -0.016 nan 3.960 nan 0.000 0.239 256 G C -0.941 173.788 174.900 -0.284 0.000 1.295 256 G CA 0.461 45.283 45.100 -0.463 0.000 0.884 256 G HN 0.360 8.237 8.290 -0.688 0.000 0.537 257 G N 0.651 109.416 108.800 -0.058 0.000 2.440 257 G HA2 -0.198 nan 3.960 nan 0.000 0.684 257 G HA3 -0.198 nan 3.960 nan 0.000 0.684 257 G C -1.960 173.067 174.900 0.212 0.000 1.309 257 G CA -0.903 44.264 45.100 0.112 0.000 0.931 257 G HN -0.327 7.950 8.290 -0.022 0.000 0.612 258 S N -1.867 113.887 115.700 0.090 0.000 2.617 258 S HA 0.326 nan 4.470 nan 0.000 0.269 258 S C -0.771 173.725 174.600 -0.173 0.000 1.292 258 S CA -0.248 57.951 58.200 -0.002 0.000 1.010 258 S CB 1.111 64.294 63.200 -0.028 0.000 0.944 258 S HN 0.138 8.484 8.310 0.061 0.000 0.536 259 c N -1.790 116.674 118.600 -0.227 0.000 3.288 259 c HA 0.168 nan 4.570 nan 0.000 0.318 259 c C -1.249 172.666 174.090 -0.293 0.000 1.356 259 c CA -2.047 54.057 56.329 -0.375 0.000 1.359 259 c CB 3.738 45.921 42.510 -0.544 0.000 1.688 259 c HN -0.098 8.049 8.230 -0.138 0.000 0.467 260 Q N 1.800 121.369 119.800 -0.384 0.000 2.301 260 Q HA 0.007 nan 4.340 nan 0.000 0.262 260 Q C 1.459 177.126 176.000 -0.555 0.000 1.168 260 Q CA 0.424 55.934 55.803 -0.488 0.000 0.908 260 Q CB 0.158 28.477 28.738 -0.698 0.000 1.348 260 Q HN 0.577 8.628 8.270 -0.366 0.000 0.441 261 T N 2.049 116.418 114.554 -0.308 0.000 2.737 261 T HA -0.262 nan 4.350 nan 0.000 0.269 261 T C 0.173 174.753 174.700 -0.200 0.000 1.040 261 T CA 2.611 64.587 62.100 -0.207 0.000 1.142 261 T CB -0.080 68.717 68.868 -0.117 0.000 0.861 261 T HN 0.211 8.307 8.240 -0.239 0.000 0.456 262 T N 0.000 114.415 114.554 -0.232 0.000 3.816 262 T HA 0.000 nan 4.350 nan 0.000 0.228 262 T CA 0.000 62.017 62.100 -0.139 0.000 1.349 262 T CB 0.000 68.827 68.868 -0.069 0.000 0.612 262 T HN 0.000 8.064 8.240 -0.260 0.020 0.658