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 1eg2_1_A DATA FIRST_RESID 36 DATA SEQUENCE GTTRHVYDVC DCLDTLAKLP DDSVQLIICD PPYNIMLADW DDHMDYIGWA DATA SEQUENCE KRWLAEAERV LSPTGSIAIF GGLQYQGEAG SGDLISIISH MRQNSKMLLA DATA SEQUENCE NLIIWNYPNG MSAQRFFANR HEEIAWFAKT KKYFFDLDAV REPYDEETKA DATA SEQUENCE AYMKDKRLNP ESVEKGRNPT NVWRMSRLNG NSLERVGHPT QKPAAVIERL DATA SEQUENCE VRALSHPGST VLDFFAGSGV TARVAIQEGR NSICTDAAPV FKEYYQKQLT DATA SEQUENCE FLXXXXXXXX XRSYEIVEGA ANFGAALQR 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 36 G HA2 0.000 nan 3.960 nan 0.000 0.244 36 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 36 G C 0.000 174.931 174.900 0.051 0.000 0.946 36 G CA 0.000 45.121 45.100 0.035 0.000 0.502 37 T N -0.292 114.294 114.554 0.053 0.000 2.856 37 T HA 0.711 5.070 4.350 0.015 0.000 0.292 37 T C 0.751 175.501 174.700 0.083 0.000 0.980 37 T CA 0.222 62.370 62.100 0.081 0.000 1.091 37 T CB 1.516 70.421 68.868 0.063 0.000 0.936 37 T HN 0.879 nan 8.240 nan 0.000 0.503 38 T N 1.647 116.287 114.554 0.142 0.000 2.934 38 T HA 0.715 5.074 4.350 0.015 0.000 0.283 38 T C -0.343 174.391 174.700 0.055 0.000 1.005 38 T CA -1.259 60.889 62.100 0.081 0.000 1.041 38 T CB 0.961 69.923 68.868 0.158 0.000 1.042 38 T HN 0.620 nan 8.240 nan 0.000 0.505 39 R N 1.221 121.615 120.500 -0.176 0.000 2.637 39 R HA 0.460 4.809 4.340 0.015 0.000 0.291 39 R C -0.715 175.309 176.300 -0.460 0.000 0.963 39 R CA -0.720 55.304 56.100 -0.127 0.000 0.901 39 R CB 1.068 31.346 30.300 -0.037 0.000 1.160 39 R HN 0.815 nan 8.270 nan 0.000 0.457 40 H N 0.950 120.139 119.070 0.198 0.000 2.840 40 H HA 0.385 4.947 4.556 0.011 0.000 0.340 40 H C -0.645 174.856 175.328 0.288 0.000 1.004 40 H CA -0.640 55.557 56.048 0.248 0.000 1.288 40 H CB 2.281 32.218 29.762 0.293 0.000 1.607 40 H HN 0.136 nan 8.280 nan 0.000 0.522 41 V N 4.444 124.562 119.914 0.339 0.000 2.581 41 V HA 0.355 4.484 4.120 0.015 0.000 0.303 41 V C -0.651 175.648 176.094 0.341 0.000 1.041 41 V CA -0.854 61.622 62.300 0.293 0.000 0.907 41 V CB 1.381 33.374 31.823 0.283 0.000 0.994 41 V HN 0.727 nan 8.190 nan 0.000 0.442 42 Y N 1.049 121.361 120.300 0.020 0.000 2.615 42 Y HA 0.945 5.503 4.550 0.014 0.000 0.341 42 Y C -1.135 174.779 175.900 0.023 0.000 1.089 42 Y CA -1.208 56.870 58.100 -0.036 0.000 1.049 42 Y CB 2.166 40.192 38.460 -0.722 0.000 1.296 42 Y HN 0.571 nan 8.280 nan 0.000 0.470 43 D N -0.212 120.296 120.400 0.181 0.000 2.755 43 D HA 0.426 5.074 4.640 0.015 0.000 0.277 43 D C -2.013 174.460 176.300 0.288 0.000 1.261 43 D CA -0.427 53.597 54.000 0.041 0.000 0.759 43 D CB 2.631 43.387 40.800 -0.073 0.000 1.279 43 D HN 0.558 nan 8.370 nan 0.000 0.420 44 V N 1.456 121.480 119.914 0.184 0.000 2.347 44 V HA 0.682 4.810 4.120 0.015 0.000 0.280 44 V C 0.122 176.278 176.094 0.103 0.000 1.021 44 V CA -0.239 62.182 62.300 0.200 0.000 0.847 44 V CB 0.219 32.156 31.823 0.189 0.000 0.990 44 V HN 0.820 nan 8.190 nan 0.000 0.444 45 C N 1.714 121.068 119.300 0.090 0.000 3.176 45 C HA 0.419 4.887 4.460 0.015 0.000 0.343 45 C C -0.734 174.288 174.990 0.053 0.000 1.332 45 C CA -1.155 57.902 59.018 0.065 0.000 1.200 45 C CB 1.179 28.957 27.740 0.062 0.000 1.440 45 C HN 0.799 nan 8.230 nan 0.000 0.458 46 D N 0.439 120.870 120.400 0.052 0.000 2.399 46 D HA 0.118 4.766 4.640 0.015 0.000 0.241 46 D C 1.575 177.863 176.300 -0.019 0.000 1.133 46 D CA 0.576 54.609 54.000 0.054 0.000 0.890 46 D CB 1.641 42.489 40.800 0.081 0.000 1.201 46 D HN 0.975 nan 8.370 nan 0.000 0.432 47 C N 3.261 122.504 119.300 -0.094 0.000 2.413 47 C HA -0.101 4.367 4.460 0.015 0.000 0.277 47 C C 2.674 177.448 174.990 -0.361 0.000 1.265 47 C CA 0.112 58.914 59.018 -0.360 0.000 1.752 47 C CB -1.418 25.872 27.740 -0.750 0.000 1.998 47 C HN 0.670 nan 8.230 nan 0.000 0.489 48 L N 0.877 121.994 121.223 -0.176 0.000 2.217 48 L HA -0.041 4.307 4.340 0.015 0.000 0.211 48 L C 2.423 179.243 176.870 -0.084 0.000 1.107 48 L CA 1.510 56.267 54.840 -0.138 0.000 0.783 48 L CB -0.695 41.344 42.059 -0.032 0.000 0.919 48 L HN 0.276 nan 8.230 nan 0.000 0.442 49 D N -0.609 119.770 120.400 -0.034 0.000 2.144 49 D HA -0.125 4.524 4.640 0.015 0.000 0.200 49 D C 2.179 178.509 176.300 0.049 0.000 0.978 49 D CA 1.259 55.266 54.000 0.012 0.000 0.833 49 D CB -0.036 40.784 40.800 0.032 0.000 0.961 49 D HN 0.161 nan 8.370 nan 0.000 0.470 50 T N 0.834 115.403 114.554 0.025 0.000 2.701 50 T HA -0.042 4.317 4.350 0.015 0.000 0.263 50 T C 2.206 176.863 174.700 -0.071 0.000 1.040 50 T CA 0.551 62.697 62.100 0.077 0.000 1.147 50 T CB -0.293 68.549 68.868 -0.043 0.000 0.865 50 T HN 0.081 nan 8.240 nan 0.000 0.426 51 L N 0.879 121.981 121.223 -0.202 0.000 2.079 51 L HA -0.093 4.256 4.340 0.015 0.000 0.210 51 L C 2.927 179.736 176.870 -0.101 0.000 1.081 51 L CA 1.153 55.865 54.840 -0.214 0.000 0.752 51 L CB -0.584 41.271 42.059 -0.340 0.000 0.896 51 L HN 0.233 nan 8.230 nan 0.000 0.433 52 A N -0.169 122.615 122.820 -0.060 0.000 2.019 52 A HA -0.181 4.147 4.320 0.015 0.000 0.219 52 A C 2.143 179.739 177.584 0.021 0.000 1.164 52 A CA 1.417 53.443 52.037 -0.019 0.000 0.644 52 A CB -0.278 18.717 19.000 -0.009 0.000 0.805 52 A HN 0.374 nan 8.150 nan 0.000 0.449 53 K N -0.780 119.663 120.400 0.072 0.000 2.404 53 K HA 0.296 4.625 4.320 0.015 0.000 0.194 53 K C -0.495 176.183 176.600 0.130 0.000 1.023 53 K CA -0.048 56.322 56.287 0.139 0.000 1.094 53 K CB 0.081 32.749 32.500 0.281 0.000 0.841 53 K HN 0.390 nan 8.250 nan 0.000 0.523 54 L N 3.003 124.246 121.223 0.033 0.000 2.309 54 L HA 0.353 4.702 4.340 0.015 0.000 0.282 54 L C -2.112 174.759 176.870 0.001 0.000 1.036 54 L CA -2.311 52.527 54.840 -0.004 0.000 0.806 54 L CB 0.995 43.000 42.059 -0.090 0.000 1.220 54 L HN -0.098 nan 8.230 nan 0.000 0.429 55 P HA 0.125 nan 4.420 nan 0.000 0.276 55 P C -1.107 176.198 177.300 0.008 0.000 1.252 55 P CA -0.611 62.496 63.100 0.012 0.000 0.802 55 P CB 0.686 32.397 31.700 0.019 0.000 1.035 56 D N 0.514 120.919 120.400 0.009 0.000 2.449 56 D HA -0.018 4.631 4.640 0.015 0.000 0.236 56 D C 0.391 176.704 176.300 0.020 0.000 1.149 56 D CA 0.866 54.873 54.000 0.012 0.000 0.878 56 D CB -0.395 40.412 40.800 0.012 0.000 1.198 56 D HN 0.364 nan 8.370 nan 0.000 0.446 57 D N 0.362 120.779 120.400 0.028 0.000 2.737 57 D HA -0.177 4.471 4.640 0.015 0.000 0.233 57 D C 0.524 176.847 176.300 0.038 0.000 1.155 57 D CA 1.095 55.119 54.000 0.040 0.000 0.667 57 D CB -1.360 39.465 40.800 0.041 0.000 1.060 57 D HN 0.410 nan 8.370 nan 0.000 0.427 58 S N -2.473 113.244 115.700 0.029 0.000 2.523 58 S HA 0.304 4.783 4.470 0.015 0.000 0.217 58 S C 0.594 175.203 174.600 0.016 0.000 0.996 58 S CA -0.299 57.914 58.200 0.021 0.000 0.921 58 S CB 1.138 64.344 63.200 0.011 0.000 0.829 58 S HN 0.093 nan 8.310 nan 0.000 0.495 59 V N 2.161 122.090 119.914 0.025 0.000 2.628 59 V HA 0.486 4.615 4.120 0.015 0.000 0.306 59 V C 0.834 176.956 176.094 0.047 0.000 1.045 59 V CA -0.585 61.728 62.300 0.020 0.000 0.905 59 V CB 1.862 33.698 31.823 0.021 0.000 0.997 59 V HN 0.252 nan 8.190 nan 0.000 0.436 60 Q N 2.980 122.793 119.800 0.022 0.000 2.259 60 Q HA 0.241 4.589 4.340 0.015 0.000 0.201 60 Q C -0.150 175.903 176.000 0.088 0.000 0.938 60 Q CA 1.107 56.941 55.803 0.052 0.000 0.872 60 Q CB 0.375 29.074 28.738 -0.066 0.000 0.971 60 Q HN 0.639 nan 8.270 nan 0.000 0.494 61 L N 0.362 121.616 121.223 0.051 0.000 2.482 61 L HA 0.581 4.930 4.340 0.015 0.000 0.263 61 L C -1.735 175.165 176.870 0.051 0.000 0.957 61 L CA -0.622 54.262 54.840 0.074 0.000 0.836 61 L CB 2.045 44.135 42.059 0.052 0.000 1.324 61 L HN 0.080 nan 8.230 nan 0.000 0.406 62 I N 5.551 126.164 120.570 0.072 0.000 2.406 62 I HA 0.422 4.601 4.170 0.015 0.000 0.290 62 I C -0.704 175.422 176.117 0.014 0.000 0.999 62 I CA -0.687 60.624 61.300 0.018 0.000 1.124 62 I CB 1.812 39.845 38.000 0.054 0.000 1.289 62 I HN 0.404 nan 8.210 nan 0.000 0.441 63 I N 5.633 126.176 120.570 -0.045 0.000 2.315 63 I HA 0.183 4.362 4.170 0.015 0.000 0.291 63 I C -0.260 175.819 176.117 -0.064 0.000 1.006 63 I CA -0.309 61.009 61.300 0.030 0.000 1.265 63 I CB 1.151 39.172 38.000 0.036 0.000 1.387 63 I HN 0.577 nan 8.210 nan 0.000 0.475 64 C N 6.369 125.728 119.300 0.099 0.000 2.356 64 C HA 0.458 4.926 4.460 0.015 0.000 0.324 64 C C -0.289 174.858 174.990 0.262 0.000 1.167 64 C CA -0.426 58.627 59.018 0.059 0.000 1.420 64 C CB 0.147 27.951 27.740 0.106 0.000 2.036 64 C HN 0.796 nan 8.230 nan 0.000 0.435 65 D N 7.337 127.805 120.400 0.113 0.000 2.441 65 D HA 0.396 5.045 4.640 0.015 0.000 0.287 65 D C -2.143 174.083 176.300 -0.123 0.000 1.198 65 D CA -1.169 52.867 54.000 0.058 0.000 0.894 65 D CB 1.242 41.921 40.800 -0.201 0.000 1.070 65 D HN 0.459 nan 8.370 nan 0.000 0.499 66 P HA 0.356 nan 4.420 nan 0.000 0.276 66 P C -2.625 174.270 177.300 -0.675 0.000 1.252 66 P CA -1.326 61.220 63.100 -0.923 0.000 0.802 66 P CB 0.601 31.797 31.700 -0.841 0.000 1.035 67 P HA 0.127 nan 4.420 nan 0.000 0.275 67 P C -0.667 176.513 177.300 -0.200 0.000 1.228 67 P CA 0.035 62.988 63.100 -0.246 0.000 0.786 67 P CB 0.346 31.945 31.700 -0.169 0.000 0.927 68 Y N 1.151 121.438 120.300 -0.021 0.000 2.720 68 Y HA 0.189 4.748 4.550 0.014 0.000 0.277 68 Y C 0.847 176.533 175.900 -0.356 0.000 1.144 68 Y CA -0.293 57.623 58.100 -0.307 0.000 1.221 68 Y CB 0.071 38.360 38.460 -0.286 0.000 1.163 68 Y HN 0.396 nan 8.280 nan 0.000 0.537 69 N N 0.233 118.956 118.700 0.038 0.000 2.405 69 N HA 0.294 5.043 4.740 0.015 0.000 0.274 69 N C -0.870 174.624 175.510 -0.027 0.000 1.170 69 N CA -0.683 52.405 53.050 0.063 0.000 0.848 69 N CB 1.725 40.238 38.487 0.043 0.000 1.629 69 N HN 0.184 nan 8.380 nan 0.000 0.481 70 I N -1.931 118.570 120.570 -0.115 0.000 2.970 70 I HA 0.462 4.641 4.170 0.015 0.000 0.310 70 I C 0.173 176.081 176.117 -0.348 0.000 1.010 70 I CA -0.915 60.110 61.300 -0.458 0.000 1.228 70 I CB 0.674 38.318 38.000 -0.593 0.000 1.433 70 I HN 0.271 nan 8.210 nan 0.000 0.573 71 M N 2.570 121.929 119.600 -0.401 0.000 2.291 71 M HA 0.225 4.713 4.480 0.015 0.000 0.324 71 M C 1.034 177.271 176.300 -0.106 0.000 1.148 71 M CA -0.445 54.735 55.300 -0.200 0.000 1.104 71 M CB 1.388 33.878 32.600 -0.183 0.000 1.483 71 M HN 0.802 nan 8.290 nan 0.000 0.467 72 L N 2.000 123.256 121.223 0.056 0.000 2.021 72 L HA -0.270 4.079 4.340 0.015 0.000 0.215 72 L C 2.085 179.084 176.870 0.215 0.000 1.074 72 L CA 2.152 57.131 54.840 0.232 0.000 0.760 72 L CB -0.348 41.808 42.059 0.161 0.000 0.889 72 L HN 0.920 nan 8.230 nan 0.000 0.433 73 A N -0.927 121.943 122.820 0.083 0.000 2.019 73 A HA -0.224 4.104 4.320 0.015 0.000 0.219 73 A C 1.716 179.329 177.584 0.049 0.000 1.164 73 A CA 1.665 53.745 52.037 0.072 0.000 0.644 73 A CB -0.475 18.547 19.000 0.037 0.000 0.805 73 A HN 0.486 nan 8.150 nan 0.000 0.449 74 D N -1.270 119.095 120.400 -0.058 0.000 2.350 74 D HA -0.132 4.516 4.640 0.015 0.000 0.216 74 D C 1.077 177.351 176.300 -0.043 0.000 0.968 74 D CA 0.602 54.559 54.000 -0.071 0.000 0.894 74 D CB -0.288 40.332 40.800 -0.301 0.000 0.909 74 D HN 0.795 nan 8.370 nan 0.000 0.520 75 W N 1.265 122.610 121.300 0.075 0.000 2.825 75 W HA -0.039 4.630 4.660 0.015 0.000 0.243 75 W C 1.568 178.108 176.519 0.034 0.000 1.293 75 W CA -0.194 57.191 57.345 0.066 0.000 1.403 75 W CB 0.257 29.744 29.460 0.045 0.000 1.134 75 W HN -0.125 nan 8.180 nan 0.000 0.666 76 D N -0.353 120.156 120.400 0.181 0.000 2.234 76 D HA -0.115 4.534 4.640 0.015 0.000 0.205 76 D C 1.170 177.475 176.300 0.008 0.000 0.962 76 D CA 1.341 55.396 54.000 0.093 0.000 0.855 76 D CB -0.094 40.740 40.800 0.058 0.000 0.951 76 D HN 0.260 nan 8.370 nan 0.000 0.500 77 D N -1.273 119.067 120.400 -0.100 0.000 2.514 77 D HA 0.080 4.729 4.640 0.015 0.000 0.225 77 D C -0.044 175.936 176.300 -0.533 0.000 1.159 77 D CA 0.026 53.825 54.000 -0.334 0.000 0.823 77 D CB 0.904 41.415 40.800 -0.482 0.000 1.097 77 D HN 0.279 nan 8.370 nan 0.000 0.519 78 H N -0.148 118.938 119.070 0.026 0.000 2.894 78 H HA 0.385 4.950 4.556 0.015 0.000 0.368 78 H C 0.857 176.233 175.328 0.079 0.000 1.181 78 H CA -0.631 55.415 56.048 -0.003 0.000 1.146 78 H CB 1.874 31.578 29.762 -0.098 0.000 1.839 78 H HN -0.220 nan 8.280 nan 0.000 0.557 79 M N -0.775 118.973 119.600 0.246 0.000 2.306 79 M HA 0.353 4.842 4.480 0.015 0.000 0.292 79 M C -1.156 175.350 176.300 0.344 0.000 1.018 79 M CA -0.129 55.403 55.300 0.385 0.000 1.007 79 M CB 0.588 33.352 32.600 0.273 0.000 1.510 79 M HN 0.522 nan 8.290 nan 0.000 0.537 80 D N -1.520 118.955 120.400 0.125 0.000 2.692 80 D HA 0.086 4.735 4.640 0.015 0.000 0.290 80 D C -0.062 176.240 176.300 0.004 0.000 1.281 80 D CA -0.762 53.303 54.000 0.107 0.000 0.804 80 D CB 0.359 41.251 40.800 0.153 0.000 1.331 80 D HN 0.029 nan 8.370 nan 0.000 0.432 81 Y N 0.495 120.767 120.300 -0.047 0.000 2.145 81 Y HA -0.053 4.506 4.550 0.014 0.000 0.286 81 Y C 1.716 177.594 175.900 -0.036 0.000 1.145 81 Y CA 1.621 59.706 58.100 -0.026 0.000 1.148 81 Y CB -0.129 38.330 38.460 -0.002 0.000 0.981 81 Y HN 0.377 nan 8.280 nan 0.000 0.507 82 I N 0.331 120.799 120.570 -0.171 0.000 2.493 82 I HA -0.181 3.997 4.170 0.015 0.000 0.254 82 I C 2.595 178.458 176.117 -0.424 0.000 1.160 82 I CA 1.391 62.461 61.300 -0.384 0.000 1.445 82 I CB -1.996 35.872 38.000 -0.220 0.000 1.086 82 I HN 0.421 nan 8.210 nan 0.000 0.433 83 G N -0.210 108.457 108.800 -0.222 0.000 2.442 83 G HA2 -0.300 3.669 3.960 0.015 0.000 0.219 83 G HA3 -0.300 3.669 3.960 0.015 0.000 0.219 83 G C 1.538 176.303 174.900 -0.225 0.000 1.141 83 G CA 0.559 45.597 45.100 -0.104 0.000 0.763 83 G HN 0.487 nan 8.290 nan 0.000 0.554 84 W N 1.378 122.236 121.300 -0.736 0.000 2.488 84 W HA 0.357 5.025 4.660 0.014 0.000 0.304 84 W C 2.630 178.751 176.519 -0.663 0.000 1.175 84 W CA 1.562 58.361 57.345 -0.911 0.000 1.365 84 W CB -0.351 28.562 29.460 -0.912 0.000 1.131 84 W HN 0.196 nan 8.180 nan 0.000 0.520 85 A N 1.845 124.005 122.820 -1.101 0.000 1.940 85 A HA -0.267 4.062 4.320 0.015 0.000 0.219 85 A C 2.037 178.612 177.584 -1.681 0.000 1.176 85 A CA 2.422 53.416 52.037 -1.739 0.000 0.631 85 A CB -1.129 17.022 19.000 -1.414 0.000 0.814 85 A HN 0.535 nan 8.150 nan 0.000 0.446 86 K N -0.271 119.467 120.400 -1.103 0.000 2.211 86 K HA -0.174 4.155 4.320 0.015 0.000 0.204 86 K C 1.898 178.123 176.600 -0.625 0.000 1.047 86 K CA 1.380 57.139 56.287 -0.879 0.000 0.935 86 K CB -0.309 31.740 32.500 -0.752 0.000 0.728 86 K HN 0.465 nan 8.250 nan 0.000 0.452 87 R N 0.761 120.886 120.500 -0.624 0.000 2.062 87 R HA -0.085 4.263 4.340 0.015 0.000 0.231 87 R C 2.449 178.541 176.300 -0.348 0.000 1.136 87 R CA 2.012 57.883 56.100 -0.383 0.000 0.948 87 R CB -0.472 29.664 30.300 -0.274 0.000 0.845 87 R HN 0.604 nan 8.270 nan 0.000 0.430 88 W N 0.816 121.836 121.300 -0.465 0.000 2.584 88 W HA 0.045 4.714 4.660 0.015 0.000 0.264 88 W C 1.257 177.603 176.519 -0.288 0.000 1.264 88 W CA 0.167 57.240 57.345 -0.454 0.000 1.306 88 W CB -0.575 28.540 29.460 -0.574 0.000 1.110 88 W HN 0.014 nan 8.180 nan 0.000 0.606 89 L N 1.663 122.577 121.223 -0.515 0.000 2.093 89 L HA -0.104 4.245 4.340 0.015 0.000 0.208 89 L C 3.061 179.845 176.870 -0.144 0.000 1.085 89 L CA 1.695 56.349 54.840 -0.309 0.000 0.755 89 L CB -0.999 40.739 42.059 -0.534 0.000 0.904 89 L HN -0.026 nan 8.230 nan 0.000 0.435 90 A N -0.568 122.144 122.820 -0.179 0.000 1.898 90 A HA -0.164 4.165 4.320 0.015 0.000 0.216 90 A C 2.223 179.763 177.584 -0.073 0.000 1.181 90 A CA 1.268 53.241 52.037 -0.106 0.000 0.620 90 A CB -0.288 18.648 19.000 -0.107 0.000 0.819 90 A HN 0.310 nan 8.150 nan 0.000 0.442 91 E N -0.038 120.108 120.200 -0.089 0.000 2.106 91 E HA -0.099 4.260 4.350 0.015 0.000 0.192 91 E C 2.365 178.941 176.600 -0.039 0.000 0.984 91 E CA 1.080 57.430 56.400 -0.083 0.000 0.806 91 E CB -0.485 29.129 29.700 -0.144 0.000 0.750 91 E HN 0.560 nan 8.360 nan 0.000 0.458 92 A N 1.475 124.307 122.820 0.020 0.000 1.883 92 A HA -0.250 4.079 4.320 0.015 0.000 0.217 92 A C 2.130 179.774 177.584 0.101 0.000 1.186 92 A CA 1.856 53.982 52.037 0.148 0.000 0.624 92 A CB -0.543 18.658 19.000 0.335 0.000 0.822 92 A HN 0.280 nan 8.150 nan 0.000 0.444 93 E N -0.590 119.642 120.200 0.053 0.000 2.110 93 E HA -0.227 4.131 4.350 0.015 0.000 0.193 93 E C 2.298 178.918 176.600 0.032 0.000 0.988 93 E CA 1.104 57.526 56.400 0.038 0.000 0.804 93 E CB -0.137 29.560 29.700 -0.005 0.000 0.745 93 E HN 0.597 nan 8.360 nan 0.000 0.458 94 R N 0.468 120.975 120.500 0.011 0.000 2.081 94 R HA -0.133 4.216 4.340 0.015 0.000 0.235 94 R C 2.386 178.697 176.300 0.017 0.000 1.131 94 R CA 1.731 57.834 56.100 0.006 0.000 0.960 94 R CB -0.236 30.056 30.300 -0.013 0.000 0.856 94 R HN 0.262 nan 8.270 nan 0.000 0.436 95 V N -0.715 119.211 119.914 0.020 0.000 3.041 95 V HA 0.133 4.262 4.120 0.015 0.000 0.260 95 V C 1.136 177.258 176.094 0.046 0.000 1.105 95 V CA 0.538 62.851 62.300 0.022 0.000 1.125 95 V CB -0.450 31.377 31.823 0.007 0.000 0.730 95 V HN 0.047 nan 8.190 nan 0.000 0.479 96 L N 2.731 123.995 121.223 0.069 0.000 2.426 96 L HA 0.313 4.662 4.340 0.015 0.000 0.271 96 L C 1.018 177.941 176.870 0.088 0.000 1.169 96 L CA 0.393 55.289 54.840 0.092 0.000 0.836 96 L CB 1.230 43.362 42.059 0.122 0.000 1.112 96 L HN 0.549 nan 8.230 nan 0.000 0.465 97 S N 2.645 118.404 115.700 0.098 0.000 2.624 97 S HA 0.248 4.727 4.470 0.015 0.000 0.263 97 S C -1.851 172.820 174.600 0.118 0.000 1.287 97 S CA -1.130 57.128 58.200 0.097 0.000 0.990 97 S CB 0.914 64.176 63.200 0.103 0.000 0.950 97 S HN 0.422 nan 8.310 nan 0.000 0.561 98 P HA -0.063 nan 4.420 nan 0.000 0.218 98 P C 1.173 178.566 177.300 0.156 0.000 1.146 98 P CA 1.587 64.753 63.100 0.110 0.000 0.813 98 P CB -0.247 31.501 31.700 0.081 0.000 0.778 99 T N -5.166 109.496 114.554 0.180 0.000 3.105 99 T HA 0.342 4.700 4.350 0.015 0.000 0.253 99 T C 0.939 175.840 174.700 0.335 0.000 1.047 99 T CA -0.313 61.941 62.100 0.257 0.000 0.944 99 T CB -0.419 68.590 68.868 0.234 0.000 1.016 99 T HN -0.037 nan 8.240 nan 0.000 0.544 100 G N 0.436 109.399 108.800 0.271 0.000 2.528 100 G HA2 0.571 4.540 3.960 0.015 0.000 0.289 100 G HA3 0.571 4.540 3.960 0.015 0.000 0.289 100 G C -0.869 174.221 174.900 0.317 0.000 1.192 100 G CA -0.552 44.711 45.100 0.272 0.000 0.921 100 G HN 0.360 nan 8.290 nan 0.000 0.512 101 S N -1.204 114.683 115.700 0.311 0.000 2.618 101 S HA 0.596 5.075 4.470 0.015 0.000 0.277 101 S C -1.125 173.653 174.600 0.296 0.000 1.138 101 S CA -0.461 57.963 58.200 0.374 0.000 0.844 101 S CB 1.828 65.349 63.200 0.535 0.000 1.127 101 S HN 0.705 nan 8.310 nan 0.000 0.474 102 I N 1.400 122.183 120.570 0.356 0.000 2.533 102 I HA 0.735 4.914 4.170 0.015 0.000 0.290 102 I C -1.046 175.277 176.117 0.342 0.000 1.056 102 I CA -0.829 60.648 61.300 0.296 0.000 1.057 102 I CB 1.321 39.492 38.000 0.284 0.000 1.240 102 I HN 0.759 nan 8.210 nan 0.000 0.423 103 A N 8.646 131.604 122.820 0.230 0.000 2.258 103 A HA 0.688 5.017 4.320 0.015 0.000 0.316 103 A C -0.752 176.953 177.584 0.201 0.000 1.279 103 A CA -0.486 51.653 52.037 0.168 0.000 0.876 103 A CB 0.281 19.303 19.000 0.037 0.000 1.170 103 A HN 0.664 nan 8.150 nan 0.000 0.520 104 I N 3.010 123.721 120.570 0.234 0.000 2.330 104 I HA 0.312 4.490 4.170 0.015 0.000 0.289 104 I C -0.841 175.442 176.117 0.276 0.000 1.001 104 I CA -0.345 61.156 61.300 0.335 0.000 1.193 104 I CB 0.958 39.217 38.000 0.432 0.000 1.345 104 I HN 0.511 nan 8.210 nan 0.000 0.461 105 F N 3.936 124.039 119.950 0.255 0.000 2.389 105 F HA 0.697 5.232 4.527 0.013 0.000 0.337 105 F C 1.055 177.077 175.800 0.370 0.000 1.112 105 F CA 0.058 58.222 58.000 0.272 0.000 1.192 105 F CB 1.471 40.625 39.000 0.257 0.000 1.185 105 F HN 0.516 nan 8.300 nan 0.000 0.552 106 G N 0.222 109.296 108.800 0.457 0.000 2.368 106 G HA2 0.504 4.473 3.960 0.015 0.000 0.293 106 G HA3 0.504 4.473 3.960 0.015 0.000 0.293 106 G C -1.262 173.679 174.900 0.068 0.000 1.467 106 G CA -0.269 44.983 45.100 0.253 0.000 0.804 106 G HN 0.917 nan 8.290 nan 0.000 0.535 107 G N -1.643 107.073 108.800 -0.140 0.000 2.820 107 G HA2 0.632 4.601 3.960 0.015 0.000 0.291 107 G HA3 0.632 4.601 3.960 0.015 0.000 0.291 107 G C -0.046 174.796 174.900 -0.097 0.000 1.323 107 G CA -0.828 44.224 45.100 -0.081 0.000 1.055 107 G HN 0.843 nan 8.290 nan 0.000 0.520 108 L N -0.371 120.827 121.223 -0.041 0.000 3.288 108 L HA 0.310 4.659 4.340 0.015 0.000 0.293 108 L C 0.798 177.660 176.870 -0.014 0.000 1.294 108 L CA 0.076 54.911 54.840 -0.008 0.000 1.006 108 L CB 0.591 42.679 42.059 0.048 0.000 1.407 108 L HN 0.451 nan 8.230 nan 0.000 0.592 109 Q N -0.285 119.488 119.800 -0.046 0.000 2.186 109 Q HA 0.136 4.485 4.340 0.015 0.000 0.241 109 Q C -0.362 175.629 176.000 -0.014 0.000 0.849 109 Q CA -0.506 55.264 55.803 -0.056 0.000 1.053 109 Q CB 0.648 29.325 28.738 -0.101 0.000 1.146 109 Q HN 0.314 nan 8.270 nan 0.000 0.475 110 Y N 2.056 122.290 120.300 -0.109 0.000 2.712 110 Y HA -0.141 4.418 4.550 0.015 0.000 0.333 110 Y C 0.899 176.766 175.900 -0.056 0.000 1.225 110 Y CA 0.733 58.780 58.100 -0.089 0.000 1.499 110 Y CB 0.672 39.086 38.460 -0.077 0.000 1.288 110 Y HN 0.102 nan 8.280 nan 0.000 0.575 111 Q N 4.741 124.191 119.800 -0.584 0.000 2.319 111 Q HA 0.205 4.554 4.340 0.015 0.000 0.202 111 Q C 1.467 177.037 176.000 -0.717 0.000 0.896 111 Q CA 0.641 56.137 55.803 -0.512 0.000 0.942 111 Q CB 0.607 29.188 28.738 -0.262 0.000 1.083 111 Q HN 1.163 nan 8.270 nan 0.000 0.510 112 G N 1.411 109.252 108.800 -1.599 0.000 2.175 112 G HA2 -0.254 3.715 3.960 0.015 0.000 0.244 112 G HA3 -0.254 3.715 3.960 0.015 0.000 0.244 112 G C -0.301 174.451 174.900 -0.247 0.000 0.982 112 G CA 0.004 44.596 45.100 -0.847 0.000 0.641 112 G HN 0.357 nan 8.290 nan 0.000 0.527 113 E N 0.764 120.859 120.200 -0.174 0.000 2.384 113 E HA 0.538 4.896 4.350 0.015 0.000 0.266 113 E C 0.862 177.647 176.600 0.308 0.000 1.012 113 E CA 0.477 56.941 56.400 0.106 0.000 0.901 113 E CB 0.811 30.580 29.700 0.115 0.000 0.967 113 E HN 0.876 nan 8.360 nan 0.000 0.435 114 A N 2.816 125.799 122.820 0.272 0.000 2.520 114 A HA 0.417 4.745 4.320 0.015 0.000 0.245 114 A C 1.425 179.348 177.584 0.565 0.000 1.072 114 A CA 0.494 52.770 52.037 0.399 0.000 0.761 114 A CB -0.541 18.629 19.000 0.283 0.000 1.004 114 A HN 0.922 nan 8.150 nan 0.000 0.499 115 G N 1.625 110.739 108.800 0.524 0.000 2.175 115 G HA2 -0.169 3.800 3.960 0.015 0.000 0.244 115 G HA3 -0.169 3.800 3.960 0.015 0.000 0.244 115 G C 0.424 175.457 174.900 0.221 0.000 0.982 115 G CA 0.446 45.706 45.100 0.267 0.000 0.641 115 G HN 1.250 nan 8.290 nan 0.000 0.527 116 S N -0.983 114.872 115.700 0.259 0.000 2.715 116 S HA 0.967 5.446 4.470 0.015 0.000 0.307 116 S C 0.458 174.915 174.600 -0.238 0.000 1.119 116 S CA 0.190 58.455 58.200 0.107 0.000 0.937 116 S CB 2.215 65.561 63.200 0.242 0.000 1.150 116 S HN 1.725 nan 8.310 nan 0.000 0.521 117 G N 0.126 108.572 108.800 -0.590 0.000 2.490 117 G HA2 0.578 4.547 3.960 0.015 0.000 0.308 117 G HA3 0.578 4.547 3.960 0.015 0.000 0.308 117 G C -2.303 172.244 174.900 -0.587 0.000 1.286 117 G CA -0.433 44.062 45.100 -1.009 0.000 0.825 117 G HN 0.713 nan 8.290 nan 0.000 0.479 118 D N -2.216 117.906 120.400 -0.465 0.000 2.895 118 D HA 0.405 5.054 4.640 0.015 0.000 0.320 118 D C 1.041 177.178 176.300 -0.273 0.000 1.249 118 D CA -0.708 52.931 54.000 -0.601 0.000 0.997 118 D CB 0.470 41.067 40.800 -0.338 0.000 1.430 118 D HN 0.524 nan 8.370 nan 0.000 0.558 119 L N 0.080 121.152 121.223 -0.251 0.000 2.191 119 L HA 0.138 4.487 4.340 0.015 0.000 0.212 119 L C 1.925 178.863 176.870 0.113 0.000 1.103 119 L CA 1.468 56.354 54.840 0.075 0.000 0.769 119 L CB -0.646 41.462 42.059 0.083 0.000 0.908 119 L HN 0.547 nan 8.230 nan 0.000 0.438 120 I N -1.609 118.988 120.570 0.046 0.000 2.315 120 I HA -0.262 3.917 4.170 0.015 0.000 0.248 120 I C 2.274 178.442 176.117 0.085 0.000 1.117 120 I CA 1.041 62.382 61.300 0.069 0.000 1.404 120 I CB -0.271 37.760 38.000 0.052 0.000 1.071 120 I HN 0.194 nan 8.210 nan 0.000 0.419 121 S N 0.995 116.732 115.700 0.061 0.000 2.370 121 S HA -0.147 4.331 4.470 0.015 0.000 0.226 121 S C 1.981 176.669 174.600 0.147 0.000 1.033 121 S CA 1.326 59.572 58.200 0.077 0.000 1.011 121 S CB -0.274 62.951 63.200 0.042 0.000 0.852 121 S HN 0.354 nan 8.310 nan 0.000 0.457 122 I N 1.131 121.824 120.570 0.205 0.000 2.202 122 I HA -0.143 4.035 4.170 0.015 0.000 0.242 122 I C 2.091 178.315 176.117 0.178 0.000 1.091 122 I CA 1.145 62.559 61.300 0.190 0.000 1.368 122 I CB -0.401 37.761 38.000 0.271 0.000 1.058 122 I HN 0.234 nan 8.210 nan 0.000 0.410 123 I N 0.238 120.940 120.570 0.219 0.000 2.163 123 I HA -0.296 3.883 4.170 0.015 0.000 0.243 123 I C 2.652 178.861 176.117 0.153 0.000 1.085 123 I CA 1.336 62.790 61.300 0.256 0.000 1.347 123 I CB -0.383 37.751 38.000 0.224 0.000 1.044 123 I HN 0.152 nan 8.210 nan 0.000 0.408 124 S N -0.479 115.291 115.700 0.116 0.000 2.383 124 S HA -0.285 4.194 4.470 0.015 0.000 0.229 124 S C 1.967 176.600 174.600 0.055 0.000 1.030 124 S CA 1.721 59.967 58.200 0.077 0.000 1.002 124 S CB -0.491 62.755 63.200 0.075 0.000 0.829 124 S HN 0.554 nan 8.310 nan 0.000 0.467 125 H N 1.403 120.467 119.070 -0.010 0.000 2.321 125 H HA 0.047 4.611 4.556 0.014 0.000 0.300 125 H C 2.052 177.329 175.328 -0.084 0.000 1.087 125 H CA 1.728 57.741 56.048 -0.059 0.000 1.319 125 H CB -0.219 29.480 29.762 -0.106 0.000 1.379 125 H HN 0.171 nan 8.280 nan 0.000 0.501 126 M N 0.431 119.912 119.600 -0.199 0.000 2.159 126 M HA -0.118 4.371 4.480 0.015 0.000 0.263 126 M C 2.309 178.502 176.300 -0.179 0.000 1.063 126 M CA 1.463 56.589 55.300 -0.290 0.000 1.110 126 M CB -0.794 31.596 32.600 -0.349 0.000 1.374 126 M HN 0.371 nan 8.290 nan 0.000 0.411 127 R N -0.221 120.243 120.500 -0.061 0.000 2.120 127 R HA -0.199 4.150 4.340 0.015 0.000 0.234 127 R C 2.238 178.490 176.300 -0.079 0.000 1.123 127 R CA 1.455 57.538 56.100 -0.029 0.000 0.975 127 R CB -0.279 30.026 30.300 0.009 0.000 0.866 127 R HN 0.362 nan 8.270 nan 0.000 0.446 128 Q N 0.105 119.826 119.800 -0.132 0.000 2.250 128 Q HA 0.015 4.364 4.340 0.015 0.000 0.200 128 Q C 0.947 176.841 176.000 -0.176 0.000 0.941 128 Q CA 1.243 56.969 55.803 -0.128 0.000 0.872 128 Q CB 0.476 29.152 28.738 -0.104 0.000 0.965 128 Q HN 0.210 nan 8.270 nan 0.000 0.480 129 N N -0.932 117.583 118.700 -0.308 0.000 2.181 129 N HA 0.116 4.864 4.740 0.015 0.000 0.207 129 N C -0.754 174.614 175.510 -0.236 0.000 1.182 129 N CA 0.177 53.052 53.050 -0.292 0.000 0.893 129 N CB 1.201 39.429 38.487 -0.432 0.000 1.032 129 N HN 0.014 nan 8.380 nan 0.000 0.513 130 S N 0.267 115.830 115.700 -0.229 0.000 2.513 130 S HA 0.350 4.829 4.470 0.015 0.000 0.299 130 S C 0.532 175.078 174.600 -0.091 0.000 1.087 130 S CA -0.480 57.623 58.200 -0.162 0.000 1.012 130 S CB 1.421 64.490 63.200 -0.217 0.000 1.044 130 S HN -0.183 nan 8.310 nan 0.000 0.485 131 K N 2.825 123.192 120.400 -0.055 0.000 2.444 131 K HA 0.233 4.562 4.320 0.015 0.000 0.193 131 K C 0.421 177.028 176.600 0.011 0.000 1.024 131 K CA 0.180 56.456 56.287 -0.020 0.000 1.077 131 K CB -0.256 32.237 32.500 -0.012 0.000 0.833 131 K HN 0.654 nan 8.250 nan 0.000 0.517 132 M N 1.305 120.912 119.600 0.012 0.000 2.250 132 M HA 0.003 4.491 4.480 0.015 0.000 0.325 132 M C 0.030 176.423 176.300 0.155 0.000 1.084 132 M CA 0.228 55.578 55.300 0.083 0.000 1.161 132 M CB 0.354 32.993 32.600 0.066 0.000 1.481 132 M HN -0.237 nan 8.290 nan 0.000 0.449 133 L N 3.333 124.624 121.223 0.113 0.000 2.295 133 L HA 0.352 4.700 4.340 0.015 0.000 0.285 133 L C -0.339 176.430 176.870 -0.168 0.000 1.035 133 L CA -0.645 54.190 54.840 -0.008 0.000 0.806 133 L CB 0.810 42.820 42.059 -0.081 0.000 1.214 133 L HN 0.562 nan 8.230 nan 0.000 0.426 134 L N 3.498 124.538 121.223 -0.304 0.000 2.401 134 L HA 0.290 4.639 4.340 0.015 0.000 0.283 134 L C 1.273 177.741 176.870 -0.669 0.000 1.151 134 L CA 0.221 54.623 54.840 -0.730 0.000 0.942 134 L CB 0.534 42.195 42.059 -0.662 0.000 1.283 134 L HN 0.786 nan 8.230 nan 0.000 0.442 135 A N 4.360 126.589 122.820 -0.985 0.000 1.969 135 A HA -0.021 4.307 4.320 0.015 0.000 0.218 135 A C 0.674 177.761 177.584 -0.827 0.000 1.169 135 A CA 1.105 52.409 52.037 -1.223 0.000 0.635 135 A CB -0.397 16.997 19.000 -2.675 0.000 0.810 135 A HN 0.786 nan 8.150 nan 0.000 0.445 136 N N -2.130 116.207 118.700 -0.605 0.000 2.636 136 N HA 0.391 5.139 4.740 0.015 0.000 0.261 136 N C -1.860 173.519 175.510 -0.217 0.000 1.195 136 N CA -0.630 52.274 53.050 -0.243 0.000 0.902 136 N CB 1.741 40.274 38.487 0.076 0.000 1.627 136 N HN 0.059 nan 8.380 nan 0.000 0.491 137 L N 3.718 124.827 121.223 -0.191 0.000 2.324 137 L HA 0.578 4.927 4.340 0.015 0.000 0.274 137 L C -1.184 175.575 176.870 -0.185 0.000 1.012 137 L CA -0.338 54.393 54.840 -0.181 0.000 0.859 137 L CB 0.182 42.145 42.059 -0.158 0.000 1.224 137 L HN 0.624 nan 8.230 nan 0.000 0.429 138 I N 5.196 125.616 120.570 -0.251 0.000 2.396 138 I HA 0.290 4.469 4.170 0.015 0.000 0.292 138 I C 0.096 176.021 176.117 -0.319 0.000 0.999 138 I CA -0.486 60.568 61.300 -0.409 0.000 1.310 138 I CB 1.613 39.143 38.000 -0.784 0.000 1.404 138 I HN 0.330 nan 8.210 nan 0.000 0.496 139 I N 5.664 126.069 120.570 -0.276 0.000 2.312 139 I HA 0.087 4.266 4.170 0.015 0.000 0.290 139 I C -0.632 175.496 176.117 0.019 0.000 1.008 139 I CA -0.470 60.765 61.300 -0.108 0.000 1.226 139 I CB 1.002 38.932 38.000 -0.118 0.000 1.371 139 I HN 0.641 nan 8.210 nan 0.000 0.468 140 W N 8.496 129.765 121.300 -0.052 0.000 2.317 140 W HA 0.266 4.936 4.660 0.017 0.000 0.327 140 W C -0.055 176.547 176.519 0.138 0.000 1.036 140 W CA -1.174 56.235 57.345 0.105 0.000 1.419 140 W CB 0.245 29.832 29.460 0.212 0.000 1.253 140 W HN 0.552 nan 8.180 nan 0.000 0.392 141 N N 6.359 125.267 118.700 0.348 0.000 2.500 141 N HA 0.099 4.848 4.740 0.015 0.000 0.236 141 N C -1.004 174.556 175.510 0.083 0.000 1.022 141 N CA -0.432 52.647 53.050 0.049 0.000 0.935 141 N CB 0.327 38.854 38.487 0.066 0.000 1.147 141 N HN 0.317 nan 8.380 nan 0.000 0.512 142 Y N 2.798 123.073 120.300 -0.041 0.000 2.320 142 Y HA 0.494 5.052 4.550 0.014 0.000 0.324 142 Y C -2.084 173.827 175.900 0.019 0.000 1.190 142 Y CA -2.577 55.513 58.100 -0.017 0.000 1.215 142 Y CB 0.212 38.541 38.460 -0.218 0.000 1.221 142 Y HN 0.363 nan 8.280 nan 0.000 0.486 143 P HA -0.112 nan 4.420 nan 0.000 0.213 143 P C -0.637 176.746 177.300 0.137 0.000 1.170 143 P CA 1.599 64.782 63.100 0.139 0.000 0.898 143 P CB 0.235 32.014 31.700 0.132 0.000 0.787 144 N N -1.060 117.742 118.700 0.169 0.000 2.482 144 N HA 0.519 5.268 4.740 0.015 0.000 0.279 144 N C 0.116 175.736 175.510 0.184 0.000 1.182 144 N CA -0.462 52.667 53.050 0.132 0.000 0.969 144 N CB 1.162 39.698 38.487 0.081 0.000 1.201 144 N HN 0.078 nan 8.380 nan 0.000 0.523 145 G N -0.252 108.620 108.800 0.119 0.000 2.321 145 G HA2 0.224 4.193 3.960 0.015 0.000 0.296 145 G HA3 0.224 4.193 3.960 0.015 0.000 0.296 145 G C -1.407 173.537 174.900 0.072 0.000 1.287 145 G CA -0.847 44.327 45.100 0.124 0.000 0.846 145 G HN 0.304 nan 8.290 nan 0.000 0.508 146 M N 1.295 120.937 119.600 0.070 0.000 2.241 146 M HA 0.415 4.903 4.480 0.015 0.000 0.335 146 M C 1.109 177.427 176.300 0.030 0.000 1.122 146 M CA -0.389 54.937 55.300 0.043 0.000 1.164 146 M CB 1.337 33.967 32.600 0.050 0.000 1.459 146 M HN 0.711 nan 8.290 nan 0.000 0.461 147 S N 1.153 116.847 115.700 -0.009 0.000 2.645 147 S HA 0.847 5.326 4.470 0.015 0.000 0.266 147 S C -0.497 174.023 174.600 -0.133 0.000 1.258 147 S CA -0.868 57.300 58.200 -0.052 0.000 0.990 147 S CB 1.451 64.617 63.200 -0.057 0.000 0.967 147 S HN 0.840 nan 8.310 nan 0.000 0.556 148 A N 0.401 123.076 122.820 -0.242 0.000 2.488 148 A HA 0.593 4.922 4.320 0.015 0.000 0.295 148 A C 0.019 177.318 177.584 -0.475 0.000 1.045 148 A CA -0.720 50.995 52.037 -0.536 0.000 0.703 148 A CB 1.478 19.869 19.000 -1.014 0.000 1.271 148 A HN 0.628 nan 8.150 nan 0.000 0.400 149 Q N 0.609 120.139 119.800 -0.450 0.000 2.392 149 Q HA 0.149 4.498 4.340 0.015 0.000 0.219 149 Q C 0.898 176.708 176.000 -0.316 0.000 0.895 149 Q CA 0.591 56.212 55.803 -0.304 0.000 0.929 149 Q CB 0.476 29.099 28.738 -0.193 0.000 1.077 149 Q HN 0.686 nan 8.270 nan 0.000 0.532 150 R N 0.182 120.436 120.500 -0.410 0.000 2.432 150 R HA 0.250 4.599 4.340 0.015 0.000 0.260 150 R C -0.161 176.076 176.300 -0.106 0.000 0.935 150 R CA -0.013 55.963 56.100 -0.208 0.000 1.080 150 R CB 0.378 30.655 30.300 -0.039 0.000 1.155 150 R HN 0.138 nan 8.270 nan 0.000 0.531 151 F N -3.709 116.118 119.950 -0.206 0.000 2.978 151 F HA 0.398 4.933 4.527 0.014 0.000 0.324 151 F C -1.183 174.425 175.800 -0.319 0.000 1.157 151 F CA -2.275 55.558 58.000 -0.279 0.000 0.879 151 F CB 0.231 39.173 39.000 -0.096 0.000 1.364 151 F HN -0.291 nan 8.300 nan 0.000 0.465 152 F N 2.203 122.359 119.950 0.343 0.000 2.472 152 F HA 0.574 5.110 4.527 0.015 0.000 0.364 152 F C 1.033 177.005 175.800 0.287 0.000 1.090 152 F CA -0.118 58.002 58.000 0.200 0.000 1.188 152 F CB 0.602 39.685 39.000 0.138 0.000 1.105 152 F HN 0.798 nan 8.300 nan 0.000 0.536 153 A N 3.450 126.428 122.820 0.262 0.000 2.566 153 A HA -0.023 4.306 4.320 0.015 0.000 0.245 153 A C 0.301 178.006 177.584 0.203 0.000 1.056 153 A CA -0.368 51.790 52.037 0.202 0.000 0.757 153 A CB -0.281 18.771 19.000 0.087 0.000 0.979 153 A HN 0.783 nan 8.150 nan 0.000 0.508 154 N N 1.560 120.374 118.700 0.190 0.000 2.475 154 N HA 0.169 4.918 4.740 0.015 0.000 0.267 154 N C 0.304 175.781 175.510 -0.055 0.000 1.169 154 N CA 0.174 53.246 53.050 0.037 0.000 0.947 154 N CB 0.387 38.870 38.487 -0.007 0.000 1.061 154 N HN 0.474 nan 8.380 nan 0.000 0.466 155 R N 2.134 122.493 120.500 -0.235 0.000 2.668 155 R HA 0.139 4.487 4.340 0.015 0.000 0.435 155 R C -0.915 174.782 176.300 -1.005 0.000 1.059 155 R CA -0.434 55.284 56.100 -0.636 0.000 1.073 155 R CB -0.639 29.482 30.300 -0.298 0.000 1.401 155 R HN 0.896 nan 8.270 nan 0.000 0.590 156 H N -2.582 116.040 119.070 -0.747 0.000 3.046 156 H HA 0.634 5.199 4.556 0.014 0.000 0.361 156 H C -1.322 173.943 175.328 -0.105 0.000 1.235 156 H CA -0.821 54.943 56.048 -0.474 0.000 1.146 156 H CB 1.818 31.440 29.762 -0.233 0.000 1.859 156 H HN -0.069 nan 8.280 nan 0.000 0.548 157 E N 0.817 121.117 120.200 0.166 0.000 2.367 157 E HA 0.367 4.726 4.350 0.015 0.000 0.273 157 E C -1.166 175.617 176.600 0.304 0.000 0.903 157 E CA -0.937 55.605 56.400 0.236 0.000 0.764 157 E CB 2.233 32.098 29.700 0.275 0.000 1.252 157 E HN 0.677 nan 8.360 nan 0.000 0.446 158 E N 1.305 121.643 120.200 0.231 0.000 2.249 158 E HA 0.550 4.908 4.350 0.015 0.000 0.263 158 E C -0.845 175.774 176.600 0.032 0.000 0.950 158 E CA -0.512 55.956 56.400 0.114 0.000 0.827 158 E CB 1.655 31.397 29.700 0.070 0.000 1.220 158 E HN 0.340 nan 8.360 nan 0.000 0.411 159 I N 1.256 121.741 120.570 -0.141 0.000 2.468 159 I HA 0.456 4.635 4.170 0.015 0.000 0.284 159 I C -0.855 175.159 176.117 -0.171 0.000 1.038 159 I CA -1.033 60.088 61.300 -0.299 0.000 1.083 159 I CB 1.847 39.483 38.000 -0.607 0.000 1.223 159 I HN 0.433 nan 8.210 nan 0.000 0.443 160 A N 6.355 129.149 122.820 -0.044 0.000 2.279 160 A HA 0.329 4.658 4.320 0.015 0.000 0.306 160 A C -1.130 176.467 177.584 0.022 0.000 1.300 160 A CA -0.221 51.784 52.037 -0.053 0.000 0.925 160 A CB 0.127 19.173 19.000 0.078 0.000 1.152 160 A HN 0.729 nan 8.150 nan 0.000 0.544 161 W N 5.291 126.415 121.300 -0.292 0.000 2.308 161 W HA 0.645 5.315 4.660 0.017 0.000 0.311 161 W C -2.052 174.282 176.519 -0.308 0.000 1.088 161 W CA -1.782 55.441 57.345 -0.205 0.000 1.309 161 W CB 0.057 29.400 29.460 -0.196 0.000 1.229 161 W HN 0.440 nan 8.180 nan 0.000 0.427 162 F N 4.865 124.866 119.950 0.084 0.000 2.420 162 F HA 0.653 5.188 4.527 0.014 0.000 0.342 162 F C 0.665 176.432 175.800 -0.055 0.000 1.113 162 F CA -0.704 57.235 58.000 -0.101 0.000 1.059 162 F CB 1.320 40.329 39.000 0.016 0.000 1.128 162 F HN 0.461 nan 8.300 nan 0.000 0.475 163 A N 3.855 126.635 122.820 -0.067 0.000 2.305 163 A HA 0.399 4.727 4.320 0.015 0.000 0.322 163 A C 1.064 178.739 177.584 0.151 0.000 1.187 163 A CA -0.678 51.391 52.037 0.054 0.000 0.825 163 A CB 1.142 20.024 19.000 -0.197 0.000 1.164 163 A HN 0.941 nan 8.150 nan 0.000 0.498 164 K N 0.612 121.133 120.400 0.201 0.000 2.057 164 K HA -0.066 4.263 4.320 0.015 0.000 0.206 164 K C 0.793 177.474 176.600 0.134 0.000 1.050 164 K CA 1.947 58.325 56.287 0.152 0.000 0.935 164 K CB -0.026 32.562 32.500 0.147 0.000 0.715 164 K HN 0.907 nan 8.250 nan 0.000 0.439 165 T N -2.502 112.158 114.554 0.177 0.000 2.812 165 T HA 0.217 4.576 4.350 0.015 0.000 0.294 165 T C 0.252 175.072 174.700 0.199 0.000 1.159 165 T CA -0.941 61.245 62.100 0.144 0.000 1.008 165 T CB 1.427 70.358 68.868 0.105 0.000 1.289 165 T HN 0.028 nan 8.240 nan 0.000 0.514 166 K N 0.453 120.920 120.400 0.112 0.000 2.442 166 K HA -0.022 4.306 4.320 0.015 0.000 0.198 166 K C 0.510 177.059 176.600 -0.085 0.000 1.044 166 K CA 0.986 57.308 56.287 0.059 0.000 0.948 166 K CB -0.618 31.887 32.500 0.008 0.000 0.762 166 K HN 0.606 nan 8.250 nan 0.000 0.472 167 K N 1.455 121.847 120.400 -0.014 0.000 2.577 167 K HA 0.104 4.433 4.320 0.015 0.000 0.210 167 K C -0.389 176.220 176.600 0.015 0.000 1.048 167 K CA -0.537 55.714 56.287 -0.059 0.000 1.188 167 K CB -0.447 32.060 32.500 0.011 0.000 0.910 167 K HN 0.282 nan 8.250 nan 0.000 0.483 168 Y N -0.646 119.750 120.300 0.159 0.000 2.652 168 Y HA 0.145 4.704 4.550 0.014 0.000 0.344 168 Y C 0.204 176.302 175.900 0.329 0.000 1.254 168 Y CA -1.885 56.374 58.100 0.264 0.000 1.480 168 Y CB 0.097 38.741 38.460 0.305 0.000 1.345 168 Y HN 0.023 nan 8.280 nan 0.000 0.617 169 F N 4.304 124.532 119.950 0.464 0.000 2.399 169 F HA 0.491 5.026 4.527 0.014 0.000 0.342 169 F C -1.248 174.911 175.800 0.599 0.000 1.106 169 F CA -1.374 56.853 58.000 0.377 0.000 1.196 169 F CB 0.494 39.673 39.000 0.299 0.000 1.163 169 F HN 0.520 nan 8.300 nan 0.000 0.547 170 F N 5.854 125.379 119.950 -0.709 0.000 2.630 170 F HA 0.234 4.771 4.527 0.017 0.000 0.325 170 F C -1.402 173.970 175.800 -0.714 0.000 1.184 170 F CA -1.075 56.659 58.000 -0.443 0.000 1.011 170 F CB 0.957 40.039 39.000 0.137 0.000 1.268 170 F HN 0.416 nan 8.300 nan 0.000 0.480 171 D N 6.110 125.884 120.400 -1.043 0.000 2.514 171 D HA 0.135 4.784 4.640 0.015 0.000 0.267 171 D C 0.868 176.729 176.300 -0.733 0.000 1.165 171 D CA -0.164 53.428 54.000 -0.680 0.000 0.958 171 D CB 0.734 41.375 40.800 -0.265 0.000 0.992 171 D HN 0.579 nan 8.370 nan 0.000 0.506 172 L N 2.693 123.439 121.223 -0.795 0.000 2.046 172 L HA -0.092 4.256 4.340 0.015 0.000 0.208 172 L C 1.278 177.983 176.870 -0.275 0.000 1.077 172 L CA 1.909 56.413 54.840 -0.560 0.000 0.747 172 L CB -0.254 41.712 42.059 -0.156 0.000 0.896 172 L HN 0.183 nan 8.230 nan 0.000 0.432 173 D N 0.065 120.352 120.400 -0.188 0.000 2.182 173 D HA -0.165 4.484 4.640 0.015 0.000 0.201 173 D C 2.135 178.358 176.300 -0.129 0.000 0.986 173 D CA 1.404 55.334 54.000 -0.117 0.000 0.847 173 D CB -0.198 40.559 40.800 -0.072 0.000 0.942 173 D HN 0.521 nan 8.370 nan 0.000 0.467 174 A N 0.335 123.059 122.820 -0.160 0.000 2.121 174 A HA -0.034 4.295 4.320 0.015 0.000 0.218 174 A C 1.973 179.456 177.584 -0.167 0.000 1.154 174 A CA 1.302 53.257 52.037 -0.137 0.000 0.679 174 A CB -0.106 18.823 19.000 -0.117 0.000 0.795 174 A HN 0.250 nan 8.150 nan 0.000 0.458 175 V N -4.307 115.482 119.914 -0.208 0.000 3.346 175 V HA 0.343 4.472 4.120 0.015 0.000 0.309 175 V C 0.416 176.391 176.094 -0.198 0.000 1.457 175 V CA -0.648 61.516 62.300 -0.227 0.000 1.069 175 V CB -0.684 30.968 31.823 -0.284 0.000 0.944 175 V HN 0.330 nan 8.190 nan 0.000 0.449 176 R N 1.856 122.262 120.500 -0.157 0.000 2.643 176 R HA 0.343 4.692 4.340 0.015 0.000 0.270 176 R C -0.229 175.973 176.300 -0.162 0.000 1.061 176 R CA 0.269 56.287 56.100 -0.138 0.000 1.107 176 R CB 0.545 30.782 30.300 -0.105 0.000 0.999 176 R HN 0.577 nan 8.270 nan 0.000 0.460 177 E N 4.402 124.488 120.200 -0.190 0.000 2.081 177 E HA 0.187 4.546 4.350 0.015 0.000 0.276 177 E C -2.140 174.281 176.600 -0.298 0.000 0.950 177 E CA -2.004 54.270 56.400 -0.210 0.000 0.776 177 E CB 1.251 30.837 29.700 -0.191 0.000 1.094 177 E HN 0.341 nan 8.360 nan 0.000 0.402 178 P HA -0.076 nan 4.420 nan 0.000 0.269 178 P C -0.969 176.189 177.300 -0.238 0.000 1.215 178 P CA 0.207 63.181 63.100 -0.210 0.000 0.780 178 P CB 0.546 32.194 31.700 -0.087 0.000 0.898 179 Y N 0.104 120.387 120.300 -0.028 0.000 2.316 179 Y HA 0.180 4.739 4.550 0.015 0.000 0.324 179 Y C 1.389 177.248 175.900 -0.068 0.000 1.267 179 Y CA -0.274 57.789 58.100 -0.061 0.000 1.311 179 Y CB 0.172 38.568 38.460 -0.107 0.000 1.267 179 Y HN 0.399 nan 8.280 nan 0.000 0.516 180 D N -0.417 120.034 120.400 0.086 0.000 2.371 180 D HA -0.001 4.648 4.640 0.015 0.000 0.242 180 D C 0.568 176.872 176.300 0.006 0.000 1.218 180 D CA -0.327 53.686 54.000 0.023 0.000 0.945 180 D CB 0.764 41.564 40.800 0.000 0.000 1.137 180 D HN 0.426 nan 8.370 nan 0.000 0.464 181 E N 0.299 120.495 120.200 -0.006 0.000 2.118 181 E HA -0.190 4.169 4.350 0.015 0.000 0.195 181 E C 1.690 178.267 176.600 -0.039 0.000 0.992 181 E CA 1.201 57.592 56.400 -0.015 0.000 0.804 181 E CB -0.169 29.524 29.700 -0.011 0.000 0.741 181 E HN 0.554 nan 8.360 nan 0.000 0.458 182 E N -0.243 119.930 120.200 -0.046 0.000 2.072 182 E HA -0.078 4.281 4.350 0.015 0.000 0.191 182 E C 2.123 178.653 176.600 -0.118 0.000 0.985 182 E CA 1.485 57.848 56.400 -0.063 0.000 0.801 182 E CB -0.376 29.295 29.700 -0.049 0.000 0.750 182 E HN 0.142 nan 8.360 nan 0.000 0.452 183 T N 0.352 114.807 114.554 -0.165 0.000 2.857 183 T HA -0.080 4.279 4.350 0.015 0.000 0.266 183 T C 1.755 176.151 174.700 -0.508 0.000 1.048 183 T CA 1.100 62.981 62.100 -0.364 0.000 1.139 183 T CB -0.097 68.553 68.868 -0.364 0.000 0.874 183 T HN 0.058 nan 8.240 nan 0.000 0.455 184 K N 1.013 121.250 120.400 -0.272 0.000 2.209 184 K HA 0.000 4.329 4.320 0.015 0.000 0.204 184 K C 2.261 178.790 176.600 -0.118 0.000 1.048 184 K CA 1.089 57.267 56.287 -0.183 0.000 0.940 184 K CB -0.166 32.328 32.500 -0.009 0.000 0.729 184 K HN 0.301 nan 8.250 nan 0.000 0.451 185 A N 0.378 123.137 122.820 -0.102 0.000 1.975 185 A HA 0.114 4.443 4.320 0.015 0.000 0.215 185 A C 2.163 179.720 177.584 -0.044 0.000 1.170 185 A CA 1.106 53.112 52.037 -0.052 0.000 0.656 185 A CB -0.329 18.647 19.000 -0.040 0.000 0.821 185 A HN 0.385 nan 8.150 nan 0.000 0.449 186 A N -1.255 121.511 122.820 -0.089 0.000 1.929 186 A HA -0.041 4.287 4.320 0.015 0.000 0.216 186 A C 2.052 179.698 177.584 0.103 0.000 1.176 186 A CA 1.203 53.222 52.037 -0.030 0.000 0.628 186 A CB -0.708 18.243 19.000 -0.082 0.000 0.816 186 A HN 0.670 nan 8.150 nan 0.000 0.444 187 Y N -2.387 117.835 120.300 -0.129 0.000 2.337 187 Y HA -0.116 4.442 4.550 0.014 0.000 0.293 187 Y C 2.480 178.322 175.900 -0.097 0.000 1.123 187 Y CA 0.826 58.838 58.100 -0.147 0.000 1.201 187 Y CB -0.101 38.197 38.460 -0.270 0.000 1.011 187 Y HN 0.288 nan 8.280 nan 0.000 0.545 188 M N 1.302 120.952 119.600 0.084 0.000 2.213 188 M HA -0.204 4.285 4.480 0.015 0.000 0.263 188 M C 2.052 178.368 176.300 0.027 0.000 1.062 188 M CA 1.719 57.044 55.300 0.040 0.000 1.105 188 M CB -0.257 32.356 32.600 0.022 0.000 1.385 188 M HN 0.132 nan 8.290 nan 0.000 0.417 189 K N -1.628 118.789 120.400 0.029 0.000 2.366 189 K HA -0.036 4.293 4.320 0.015 0.000 0.198 189 K C 0.155 176.763 176.600 0.014 0.000 1.044 189 K CA 0.672 56.970 56.287 0.017 0.000 0.973 189 K CB -0.282 32.226 32.500 0.015 0.000 0.767 189 K HN 0.104 nan 8.250 nan 0.000 0.475 190 D N 2.280 122.691 120.400 0.018 0.000 2.374 190 D HA 0.047 4.695 4.640 0.015 0.000 0.240 190 D C 0.177 176.466 176.300 -0.019 0.000 1.229 190 D CA -0.064 53.933 54.000 -0.005 0.000 0.895 190 D CB 0.995 41.780 40.800 -0.025 0.000 1.046 190 D HN -0.040 nan 8.370 nan 0.000 0.498 191 K N 2.798 123.189 120.400 -0.014 0.000 2.574 191 K HA -0.033 4.295 4.320 0.015 0.000 0.193 191 K C 1.479 178.065 176.600 -0.024 0.000 1.035 191 K CA 0.246 56.524 56.287 -0.015 0.000 0.982 191 K CB 0.166 32.660 32.500 -0.009 0.000 0.795 191 K HN 0.440 nan 8.250 nan 0.000 0.491 192 R N 0.105 120.584 120.500 -0.036 0.000 2.236 192 R HA 0.134 4.482 4.340 0.015 0.000 0.208 192 R C 0.521 176.787 176.300 -0.057 0.000 1.036 192 R CA 0.277 56.351 56.100 -0.043 0.000 1.001 192 R CB 0.039 30.309 30.300 -0.051 0.000 0.896 192 R HN 0.048 nan 8.270 nan 0.000 0.464 193 L N 1.103 122.284 121.223 -0.069 0.000 2.334 193 L HA 0.251 4.600 4.340 0.015 0.000 0.275 193 L C 0.067 176.913 176.870 -0.041 0.000 1.036 193 L CA -0.984 53.806 54.840 -0.082 0.000 0.807 193 L CB 1.093 43.060 42.059 -0.153 0.000 1.231 193 L HN 0.007 nan 8.230 nan 0.000 0.438 194 N N 4.197 122.881 118.700 -0.027 0.000 2.420 194 N HA 0.087 4.836 4.740 0.015 0.000 0.262 194 N C -1.674 173.843 175.510 0.012 0.000 1.144 194 N CA -1.381 51.667 53.050 -0.003 0.000 0.952 194 N CB 1.495 39.985 38.487 0.005 0.000 1.081 194 N HN 0.389 nan 8.380 nan 0.000 0.480 195 P HA -0.147 nan 4.420 nan 0.000 0.218 195 P C 0.565 177.892 177.300 0.045 0.000 1.148 195 P CA 1.330 64.449 63.100 0.031 0.000 0.822 195 P CB 0.487 32.200 31.700 0.023 0.000 0.784 196 E N 0.116 120.339 120.200 0.038 0.000 2.077 196 E HA -0.091 4.267 4.350 0.015 0.000 0.193 196 E C 2.254 178.891 176.600 0.062 0.000 0.989 196 E CA 1.261 57.687 56.400 0.043 0.000 0.800 196 E CB -0.353 29.366 29.700 0.031 0.000 0.746 196 E HN 0.271 nan 8.360 nan 0.000 0.452 197 S N 0.535 116.275 115.700 0.066 0.000 2.402 197 S HA -0.102 4.377 4.470 0.015 0.000 0.229 197 S C 2.203 176.903 174.600 0.167 0.000 1.021 197 S CA 0.693 58.948 58.200 0.093 0.000 0.974 197 S CB -0.042 63.203 63.200 0.074 0.000 0.800 197 S HN 0.052 nan 8.310 nan 0.000 0.484 198 V N 1.725 121.734 119.914 0.159 0.000 2.358 198 V HA -0.132 3.997 4.120 0.015 0.000 0.246 198 V C 2.571 178.828 176.094 0.271 0.000 1.047 198 V CA 1.931 64.374 62.300 0.239 0.000 1.035 198 V CB -0.623 31.273 31.823 0.121 0.000 0.658 198 V HN 0.405 nan 8.190 nan 0.000 0.452 199 E N 0.897 121.189 120.200 0.153 0.000 2.077 199 E HA -0.214 4.145 4.350 0.015 0.000 0.193 199 E C 2.127 178.788 176.600 0.102 0.000 0.989 199 E CA 1.578 58.047 56.400 0.115 0.000 0.800 199 E CB -0.246 29.495 29.700 0.068 0.000 0.746 199 E HN 0.535 nan 8.360 nan 0.000 0.452 200 K N -0.642 119.812 120.400 0.091 0.000 2.148 200 K HA 0.128 4.456 4.320 0.015 0.000 0.204 200 K C 0.797 177.409 176.600 0.020 0.000 1.050 200 K CA 0.671 56.985 56.287 0.046 0.000 0.942 200 K CB -0.033 32.489 32.500 0.036 0.000 0.724 200 K HN 0.279 nan 8.250 nan 0.000 0.446 201 G N 1.395 110.231 108.800 0.061 0.000 2.462 201 G HA2 -0.169 3.799 3.960 0.015 0.000 0.685 201 G HA3 -0.169 3.799 3.960 0.015 0.000 0.685 201 G C -1.414 173.407 174.900 -0.132 0.000 1.295 201 G CA -0.760 44.259 45.100 -0.135 0.000 0.941 201 G HN 0.310 nan 8.290 nan 0.000 0.554 202 R N -0.062 120.234 120.500 -0.340 0.000 2.486 202 R HA 0.654 5.002 4.340 0.015 0.000 0.286 202 R C 0.225 176.485 176.300 -0.067 0.000 0.999 202 R CA -0.845 55.176 56.100 -0.133 0.000 0.993 202 R CB 1.006 31.206 30.300 -0.167 0.000 1.084 202 R HN 0.535 nan 8.270 nan 0.000 0.487 203 N N 2.988 121.699 118.700 0.019 0.000 2.447 203 N HA -0.009 4.739 4.740 0.015 0.000 0.263 203 N C -1.524 174.011 175.510 0.040 0.000 1.226 203 N CA -1.411 51.670 53.050 0.051 0.000 0.906 203 N CB 0.965 39.514 38.487 0.104 0.000 1.060 203 N HN 0.541 nan 8.380 nan 0.000 0.468 204 P HA -0.085 nan 4.420 nan 0.000 0.234 204 P C 0.114 177.511 177.300 0.160 0.000 1.167 204 P CA 0.776 63.884 63.100 0.013 0.000 0.763 204 P CB -0.269 31.346 31.700 -0.142 0.000 0.835 205 T N -1.081 113.596 114.554 0.205 0.000 0.541 205 T HA -0.172 4.187 4.350 0.015 0.000 0.774 205 T C 0.372 175.275 174.700 0.337 0.000 0.992 205 T CA 0.401 62.635 62.100 0.223 0.000 4.077 205 T CB -2.126 66.838 68.868 0.161 0.000 2.303 205 T HN 0.318 nan 8.240 nan 0.000 0.398 206 N N -0.075 118.728 118.700 0.172 0.000 2.295 206 N HA 0.384 5.133 4.740 0.015 0.000 0.221 206 N C -0.136 175.299 175.510 -0.124 0.000 1.129 206 N CA -0.014 53.047 53.050 0.020 0.000 0.836 206 N CB 0.396 38.866 38.487 -0.029 0.000 1.040 206 N HN 0.835 nan 8.380 nan 0.000 0.494 207 V N 1.338 121.286 119.914 0.057 0.000 2.409 207 V HA 0.314 4.442 4.120 0.015 0.000 0.290 207 V C -1.197 175.097 176.094 0.334 0.000 1.017 207 V CA -0.822 61.516 62.300 0.064 0.000 0.841 207 V CB 0.730 32.589 31.823 0.060 0.000 1.003 207 V HN 0.148 nan 8.190 nan 0.000 0.426 208 W N 4.221 125.577 121.300 0.094 0.000 2.329 208 W HA 0.568 5.238 4.660 0.017 0.000 0.312 208 W C 0.446 177.078 176.519 0.188 0.000 1.054 208 W CA -1.515 55.888 57.345 0.097 0.000 1.245 208 W CB 0.805 30.287 29.460 0.037 0.000 1.255 208 W HN 0.388 nan 8.180 nan 0.000 0.436 209 R N 4.031 124.741 120.500 0.350 0.000 2.408 209 R HA 0.491 4.840 4.340 0.015 0.000 0.308 209 R C -0.144 176.334 176.300 0.296 0.000 1.210 209 R CA -0.084 56.191 56.100 0.292 0.000 1.115 209 R CB 0.245 30.653 30.300 0.180 0.000 1.127 209 R HN 0.363 nan 8.270 nan 0.000 0.523 210 M N 0.624 120.497 119.600 0.455 0.000 2.457 210 M HA 0.310 4.799 4.480 0.015 0.000 0.300 210 M C -0.435 176.213 176.300 0.581 0.000 1.141 210 M CA -0.713 54.836 55.300 0.415 0.000 0.901 210 M CB 2.625 35.400 32.600 0.291 0.000 1.687 210 M HN 0.266 nan 8.290 nan 0.000 0.449 211 S N 1.571 117.492 115.700 0.368 0.000 2.580 211 S HA 0.453 4.932 4.470 0.015 0.000 0.274 211 S C 0.108 174.934 174.600 0.376 0.000 1.329 211 S CA -0.723 57.669 58.200 0.319 0.000 1.036 211 S CB 0.755 64.062 63.200 0.180 0.000 0.919 211 S HN 0.551 nan 8.310 nan 0.000 0.515 212 R N 0.484 121.131 120.500 0.246 0.000 2.574 212 R HA 0.440 4.789 4.340 0.015 0.000 0.266 212 R C -0.186 176.183 176.300 0.115 0.000 1.157 212 R CA -0.682 55.535 56.100 0.196 0.000 1.187 212 R CB 0.245 30.454 30.300 -0.151 0.000 1.179 212 R HN 0.489 nan 8.270 nan 0.000 0.600 213 L N 1.737 123.011 121.223 0.084 0.000 2.417 213 L HA 0.168 4.517 4.340 0.015 0.000 0.268 213 L C 0.118 176.996 176.870 0.013 0.000 1.158 213 L CA -0.434 54.432 54.840 0.044 0.000 0.819 213 L CB 0.564 42.645 42.059 0.035 0.000 1.112 213 L HN 0.753 nan 8.230 nan 0.000 0.458 214 N N -0.102 118.603 118.700 0.009 0.000 2.459 214 N HA 0.299 5.048 4.740 0.015 0.000 0.288 214 N C 0.752 176.263 175.510 0.001 0.000 1.186 214 N CA -0.558 52.493 53.050 0.002 0.000 0.917 214 N CB 1.197 39.687 38.487 0.006 0.000 1.219 214 N HN 0.545 nan 8.380 nan 0.000 0.525 215 G N -0.757 108.044 108.800 0.001 0.000 2.615 215 G HA2 -0.195 3.773 3.960 0.015 0.000 0.213 215 G HA3 -0.195 3.773 3.960 0.015 0.000 0.213 215 G C 0.231 175.135 174.900 0.006 0.000 1.135 215 G CA 0.304 45.407 45.100 0.005 0.000 0.772 215 G HN 0.702 nan 8.290 nan 0.000 0.542 216 N N -0.467 118.233 118.700 0.000 0.000 2.159 216 N HA 0.046 4.795 4.740 0.015 0.000 0.217 216 N C 0.649 176.149 175.510 -0.017 0.000 1.223 216 N CA -0.087 52.960 53.050 -0.004 0.000 0.896 216 N CB 0.695 39.179 38.487 -0.004 0.000 1.064 216 N HN 0.152 nan 8.380 nan 0.000 0.518 217 S N 0.875 116.564 115.700 -0.019 0.000 2.558 217 S HA 0.100 4.579 4.470 0.015 0.000 0.291 217 S C 1.583 176.138 174.600 -0.075 0.000 1.306 217 S CA -0.298 57.877 58.200 -0.041 0.000 1.056 217 S CB 0.511 63.693 63.200 -0.029 0.000 0.836 217 S HN 0.162 nan 8.310 nan 0.000 0.504 218 L N 3.768 124.909 121.223 -0.136 0.000 2.291 218 L HA -0.005 4.343 4.340 0.015 0.000 0.214 218 L C 2.327 178.928 176.870 -0.447 0.000 1.120 218 L CA 1.008 55.702 54.840 -0.243 0.000 0.799 218 L CB -0.367 41.531 42.059 -0.267 0.000 0.925 218 L HN 0.735 nan 8.230 nan 0.000 0.446 219 E N 0.040 120.047 120.200 -0.321 0.000 2.216 219 E HA -0.099 4.260 4.350 0.015 0.000 0.192 219 E C 0.952 177.603 176.600 0.086 0.000 0.988 219 E CA -0.170 56.065 56.400 -0.275 0.000 0.834 219 E CB 0.062 29.698 29.700 -0.107 0.000 0.772 219 E HN 0.290 nan 8.360 nan 0.000 0.479 220 R N 1.605 122.136 120.500 0.051 0.000 2.523 220 R HA -0.055 4.293 4.340 0.015 0.000 0.281 220 R C 0.860 177.287 176.300 0.212 0.000 0.969 220 R CA 0.236 56.398 56.100 0.104 0.000 1.093 220 R CB 0.528 30.861 30.300 0.055 0.000 0.917 220 R HN 0.065 nan 8.270 nan 0.000 0.408 221 V N 1.119 121.110 119.914 0.128 0.000 3.432 221 V HA 0.444 4.572 4.120 0.015 0.000 0.298 221 V C 0.837 177.015 176.094 0.140 0.000 1.464 221 V CA 0.717 63.094 62.300 0.129 0.000 1.046 221 V CB 0.573 32.422 31.823 0.044 0.000 0.887 221 V HN 1.002 nan 8.190 nan 0.000 0.441 222 G N -0.076 108.751 108.800 0.045 0.000 2.284 222 G HA2 -0.190 3.778 3.960 0.015 0.000 0.201 222 G HA3 -0.190 3.778 3.960 0.015 0.000 0.201 222 G C 0.138 175.025 174.900 -0.023 0.000 0.998 222 G CA 0.155 45.326 45.100 0.119 0.000 0.651 222 G HN 0.747 nan 8.290 nan 0.000 0.489 223 H N 3.334 122.133 119.070 -0.452 0.000 2.848 223 H HA 0.255 4.821 4.556 0.015 0.000 0.317 223 H C -0.592 174.655 175.328 -0.136 0.000 1.046 223 H CA -0.262 55.562 56.048 -0.373 0.000 1.470 223 H CB 1.822 31.250 29.762 -0.558 0.000 1.483 223 H HN 0.170 nan 8.280 nan 0.000 0.548 224 P HA -0.113 nan 4.420 nan 0.000 0.219 224 P C 0.735 178.051 177.300 0.028 0.000 1.146 224 P CA 1.224 64.284 63.100 -0.066 0.000 0.808 224 P CB 0.242 31.873 31.700 -0.114 0.000 0.779 225 T N -4.366 110.295 114.554 0.178 0.000 3.266 225 T HA 0.163 4.522 4.350 0.015 0.000 0.278 225 T C 0.496 175.272 174.700 0.127 0.000 1.010 225 T CA -0.569 61.621 62.100 0.149 0.000 0.909 225 T CB -0.469 68.483 68.868 0.140 0.000 1.122 225 T HN 0.039 nan 8.240 nan 0.000 0.536 226 Q N 2.125 121.996 119.800 0.119 0.000 2.269 226 Q HA 0.086 4.434 4.340 0.015 0.000 0.300 226 Q C -0.488 175.509 176.000 -0.004 0.000 1.070 226 Q CA 0.453 56.245 55.803 -0.020 0.000 0.957 226 Q CB 0.478 29.203 28.738 -0.021 0.000 1.131 226 Q HN 0.452 nan 8.270 nan 0.000 0.377 227 K N 5.665 126.031 120.400 -0.058 0.000 2.144 227 K HA 0.387 4.716 4.320 0.015 0.000 0.270 227 K C -2.266 174.332 176.600 -0.004 0.000 1.005 227 K CA -1.762 54.519 56.287 -0.010 0.000 0.932 227 K CB 0.848 33.239 32.500 -0.182 0.000 1.021 227 K HN 0.519 nan 8.250 nan 0.000 0.462 228 P HA 0.008 nan 4.420 nan 0.000 0.275 228 P C -0.127 177.146 177.300 -0.045 0.000 1.227 228 P CA -0.029 63.080 63.100 0.015 0.000 0.781 228 P CB 1.400 33.147 31.700 0.078 0.000 0.906 229 A N 3.961 126.754 122.820 -0.045 0.000 1.940 229 A HA -0.181 4.147 4.320 0.015 0.000 0.219 229 A C 2.262 179.799 177.584 -0.079 0.000 1.176 229 A CA 2.273 54.274 52.037 -0.060 0.000 0.631 229 A CB -1.574 17.391 19.000 -0.059 0.000 0.814 229 A HN 0.598 nan 8.150 nan 0.000 0.446 230 A N -0.573 122.197 122.820 -0.084 0.000 1.917 230 A HA -0.065 4.264 4.320 0.015 0.000 0.219 230 A C 2.232 179.721 177.584 -0.158 0.000 1.182 230 A CA 2.006 53.974 52.037 -0.114 0.000 0.633 230 A CB -0.923 18.022 19.000 -0.091 0.000 0.819 230 A HN 0.455 nan 8.150 nan 0.000 0.448 231 V N 0.417 120.232 119.914 -0.166 0.000 2.358 231 V HA -0.201 3.927 4.120 0.015 0.000 0.246 231 V C 2.384 178.463 176.094 -0.024 0.000 1.047 231 V CA 1.591 63.794 62.300 -0.161 0.000 1.035 231 V CB -0.638 30.960 31.823 -0.376 0.000 0.658 231 V HN 0.514 nan 8.190 nan 0.000 0.452 232 I N 0.231 120.792 120.570 -0.016 0.000 2.315 232 I HA -0.161 4.018 4.170 0.015 0.000 0.248 232 I C 2.485 178.585 176.117 -0.028 0.000 1.117 232 I CA 1.328 62.644 61.300 0.027 0.000 1.404 232 I CB -1.322 36.677 38.000 -0.001 0.000 1.071 232 I HN 0.462 nan 8.210 nan 0.000 0.419 233 E N 0.601 120.754 120.200 -0.078 0.000 2.085 233 E HA -0.259 4.100 4.350 0.015 0.000 0.194 233 E C 2.318 178.835 176.600 -0.140 0.000 0.994 233 E CA 1.199 57.537 56.400 -0.103 0.000 0.801 233 E CB -0.221 29.407 29.700 -0.119 0.000 0.743 233 E HN 0.382 nan 8.360 nan 0.000 0.453 234 R N 0.925 121.298 120.500 -0.212 0.000 2.081 234 R HA -0.129 4.219 4.340 0.015 0.000 0.235 234 R C 2.314 178.498 176.300 -0.194 0.000 1.131 234 R CA 0.968 56.874 56.100 -0.324 0.000 0.960 234 R CB -0.128 29.751 30.300 -0.701 0.000 0.856 234 R HN 0.142 nan 8.270 nan 0.000 0.436 235 L N -0.137 121.048 121.223 -0.063 0.000 2.056 235 L HA -0.143 4.206 4.340 0.015 0.000 0.207 235 L C 2.397 179.239 176.870 -0.047 0.000 1.078 235 L CA 0.898 55.733 54.840 -0.009 0.000 0.749 235 L CB -0.332 41.764 42.059 0.061 0.000 0.901 235 L HN 0.079 nan 8.230 nan 0.000 0.433 236 V N -0.127 119.766 119.914 -0.036 0.000 2.343 236 V HA -0.263 3.866 4.120 0.015 0.000 0.247 236 V C 2.595 178.674 176.094 -0.025 0.000 1.051 236 V CA 1.725 64.009 62.300 -0.026 0.000 1.036 236 V CB -0.606 31.200 31.823 -0.028 0.000 0.654 236 V HN 0.405 nan 8.190 nan 0.000 0.451 237 R N 0.099 120.562 120.500 -0.061 0.000 2.092 237 R HA -0.050 4.299 4.340 0.015 0.000 0.231 237 R C 2.308 178.570 176.300 -0.063 0.000 1.119 237 R CA 1.465 57.529 56.100 -0.060 0.000 0.970 237 R CB -0.445 29.789 30.300 -0.110 0.000 0.864 237 R HN 0.532 nan 8.270 nan 0.000 0.440 238 A N 0.409 123.143 122.820 -0.143 0.000 1.984 238 A HA 0.080 4.409 4.320 0.015 0.000 0.214 238 A C 1.753 179.256 177.584 -0.134 0.000 1.173 238 A CA 0.620 52.488 52.037 -0.282 0.000 0.673 238 A CB 0.128 18.908 19.000 -0.366 0.000 0.830 238 A HN 0.152 nan 8.150 nan 0.000 0.453 239 L N 0.062 121.284 121.223 -0.002 0.000 2.693 239 L HA 0.203 4.551 4.340 0.015 0.000 0.235 239 L C 0.489 177.564 176.870 0.342 0.000 1.127 239 L CA 0.294 55.214 54.840 0.133 0.000 0.914 239 L CB 0.138 42.127 42.059 -0.116 0.000 1.193 239 L HN 0.415 nan 8.230 nan 0.000 0.502 240 S N -1.324 114.560 115.700 0.306 0.000 2.564 240 S HA 0.521 5.000 4.470 0.015 0.000 0.274 240 S C -0.752 173.810 174.600 -0.063 0.000 1.124 240 S CA -0.837 57.410 58.200 0.077 0.000 0.869 240 S CB 1.519 64.684 63.200 -0.058 0.000 1.105 240 S HN 0.317 nan 8.310 nan 0.000 0.472 241 H N -0.813 117.971 119.070 -0.477 0.000 2.525 241 H HA 0.740 5.304 4.556 0.013 0.000 0.340 241 H C -3.116 172.091 175.328 -0.201 0.000 1.168 241 H CA -2.372 53.381 56.048 -0.492 0.000 1.247 241 H CB -0.219 29.025 29.762 -0.863 0.000 1.568 241 H HN 0.315 nan 8.280 nan 0.000 0.536 242 P HA 0.000 nan 4.420 nan 0.000 0.265 242 P C 0.969 178.229 177.300 -0.067 0.000 1.187 242 P CA 1.967 65.039 63.100 -0.047 0.000 0.766 242 P CB 0.608 32.312 31.700 0.007 0.000 0.820 243 G N 1.440 110.194 108.800 -0.077 0.000 2.179 243 G HA2 -0.247 3.722 3.960 0.015 0.000 0.260 243 G HA3 -0.247 3.722 3.960 0.015 0.000 0.260 243 G C 0.415 175.234 174.900 -0.136 0.000 0.977 243 G CA 0.399 45.458 45.100 -0.069 0.000 0.641 243 G HN 0.795 nan 8.290 nan 0.000 0.533 244 S N -0.532 114.992 115.700 -0.294 0.000 2.669 244 S HA 0.716 5.195 4.470 0.015 0.000 0.270 244 S C 0.121 174.593 174.600 -0.214 0.000 1.225 244 S CA 0.402 58.375 58.200 -0.379 0.000 0.991 244 S CB 1.786 64.437 63.200 -0.915 0.000 0.987 244 S HN 0.558 nan 8.310 nan 0.000 0.552 245 T N 1.583 116.044 114.554 -0.155 0.000 2.767 245 T HA 0.504 4.863 4.350 0.015 0.000 0.288 245 T C -0.522 174.138 174.700 -0.066 0.000 0.963 245 T CA -0.540 61.506 62.100 -0.091 0.000 1.019 245 T CB 0.885 69.717 68.868 -0.060 0.000 0.923 245 T HN 0.518 nan 8.240 nan 0.000 0.468 246 V N 4.831 124.722 119.914 -0.038 0.000 2.398 246 V HA 0.521 4.650 4.120 0.015 0.000 0.286 246 V C -0.322 175.768 176.094 -0.005 0.000 1.026 246 V CA -0.855 61.437 62.300 -0.014 0.000 0.868 246 V CB 1.372 33.197 31.823 0.003 0.000 0.982 246 V HN 0.680 nan 8.190 nan 0.000 0.443 247 L N 4.239 125.450 121.223 -0.021 0.000 2.346 247 L HA 0.818 5.167 4.340 0.015 0.000 0.276 247 L C -0.933 175.864 176.870 -0.121 0.000 1.006 247 L CA 0.194 55.007 54.840 -0.045 0.000 0.817 247 L CB 1.914 43.959 42.059 -0.023 0.000 1.272 247 L HN 0.670 nan 8.230 nan 0.000 0.421 248 D N 3.467 123.777 120.400 -0.149 0.000 2.479 248 D HA 0.231 4.880 4.640 0.015 0.000 0.246 248 D C -0.403 175.708 176.300 -0.314 0.000 1.336 248 D CA -0.286 53.536 54.000 -0.297 0.000 0.967 248 D CB 0.723 41.437 40.800 -0.143 0.000 1.275 248 D HN 0.401 nan 8.370 nan 0.000 0.577 249 F N 1.642 121.383 119.950 -0.348 0.000 2.660 249 F HA 0.467 5.003 4.527 0.015 0.000 0.302 249 F C -0.068 175.283 175.800 -0.748 0.000 1.103 249 F CA -0.699 56.977 58.000 -0.540 0.000 1.340 249 F CB -0.194 38.429 39.000 -0.629 0.000 1.048 249 F HN 0.005 nan 8.300 nan 0.000 0.551 250 F N 0.352 120.148 119.950 -0.258 0.000 2.619 250 F HA 0.596 5.132 4.527 0.014 0.000 0.382 250 F C 1.529 177.165 175.800 -0.273 0.000 1.466 250 F CA -1.305 56.558 58.000 -0.228 0.000 1.137 250 F CB 0.075 38.923 39.000 -0.253 0.000 1.205 250 F HN 0.083 nan 8.300 nan 0.000 0.525 251 A N 0.239 122.918 122.820 -0.236 0.000 2.032 251 A HA 0.122 4.451 4.320 0.015 0.000 0.221 251 A C 2.392 179.871 177.584 -0.174 0.000 1.165 251 A CA 1.930 53.814 52.037 -0.256 0.000 0.645 251 A CB -1.052 17.669 19.000 -0.464 0.000 0.807 251 A HN 0.847 nan 8.150 nan 0.000 0.453 252 G N -0.718 107.974 108.800 -0.180 0.000 2.774 252 G HA2 -0.483 3.486 3.960 0.015 0.000 0.342 252 G HA3 -0.483 3.486 3.960 0.015 0.000 0.342 252 G C 1.637 176.477 174.900 -0.100 0.000 1.185 252 G CA 2.371 47.309 45.100 -0.270 0.000 0.956 252 G HN 1.718 nan 8.290 nan 0.000 0.561 253 S N 0.893 116.359 115.700 -0.390 0.000 2.496 253 S HA 0.389 4.868 4.470 0.015 0.000 0.224 253 S C 2.284 176.942 174.600 0.096 0.000 0.996 253 S CA 1.411 59.496 58.200 -0.192 0.000 0.927 253 S CB 0.246 63.269 63.200 -0.295 0.000 0.774 253 S HN 2.794 nan 8.310 nan 0.000 0.524 254 G N 0.521 109.449 108.800 0.212 0.000 2.132 254 G HA2 -0.286 3.682 3.960 0.015 0.000 0.234 254 G HA3 -0.286 3.682 3.960 0.015 0.000 0.234 254 G C 0.655 175.561 174.900 0.011 0.000 0.989 254 G CA 0.332 45.604 45.100 0.285 0.000 0.676 254 G HN 0.939 nan 8.290 nan 0.000 0.522 255 V N 0.389 120.284 119.914 -0.032 0.000 2.568 255 V HA -0.143 3.986 4.120 0.015 0.000 0.253 255 V C 2.685 178.745 176.094 -0.057 0.000 1.072 255 V CA 3.454 65.717 62.300 -0.061 0.000 1.084 255 V CB -0.529 31.253 31.823 -0.068 0.000 0.676 255 V HN 0.535 nan 8.190 nan 0.000 0.469 256 T N 0.506 115.045 114.554 -0.024 0.000 2.746 256 T HA -0.122 4.236 4.350 0.015 0.000 0.267 256 T C 1.989 176.688 174.700 -0.002 0.000 1.039 256 T CA 1.662 63.759 62.100 -0.005 0.000 1.142 256 T CB -0.480 68.398 68.868 0.016 0.000 0.866 256 T HN 0.707 nan 8.240 nan 0.000 0.444 257 A N 1.624 124.445 122.820 0.001 0.000 1.898 257 A HA -0.074 4.255 4.320 0.015 0.000 0.216 257 A C 2.285 179.720 177.584 -0.249 0.000 1.181 257 A CA 1.697 53.702 52.037 -0.053 0.000 0.620 257 A CB -0.575 18.377 19.000 -0.081 0.000 0.819 257 A HN 0.432 nan 8.150 nan 0.000 0.442 258 R N -0.267 120.073 120.500 -0.265 0.000 2.091 258 R HA -0.114 4.235 4.340 0.015 0.000 0.238 258 R C 1.869 178.047 176.300 -0.203 0.000 1.136 258 R CA 1.949 57.890 56.100 -0.265 0.000 0.959 258 R CB -0.424 29.772 30.300 -0.172 0.000 0.856 258 R HN 0.295 nan 8.270 nan 0.000 0.437 259 V N 1.122 120.958 119.914 -0.130 0.000 2.358 259 V HA -0.185 3.944 4.120 0.015 0.000 0.246 259 V C 2.543 178.585 176.094 -0.087 0.000 1.047 259 V CA 1.780 64.021 62.300 -0.097 0.000 1.035 259 V CB -0.702 31.082 31.823 -0.065 0.000 0.658 259 V HN 0.556 nan 8.190 nan 0.000 0.452 260 A N 0.125 122.910 122.820 -0.058 0.000 1.883 260 A HA -0.212 4.117 4.320 0.015 0.000 0.217 260 A C 2.192 179.781 177.584 0.009 0.000 1.186 260 A CA 2.113 54.165 52.037 0.024 0.000 0.624 260 A CB -0.573 18.518 19.000 0.152 0.000 0.822 260 A HN 0.496 nan 8.150 nan 0.000 0.444 261 I N -0.578 119.869 120.570 -0.205 0.000 2.142 261 I HA -0.339 3.839 4.170 0.015 0.000 0.240 261 I C 2.818 178.795 176.117 -0.233 0.000 1.078 261 I CA 1.778 62.855 61.300 -0.371 0.000 1.343 261 I CB -0.506 36.986 38.000 -0.845 0.000 1.046 261 I HN 0.448 nan 8.210 nan 0.000 0.405 262 Q N 0.226 119.897 119.800 -0.215 0.000 2.170 262 Q HA -0.190 4.159 4.340 0.015 0.000 0.203 262 Q C 1.522 177.473 176.000 -0.080 0.000 0.976 262 Q CA 1.048 56.767 55.803 -0.140 0.000 0.858 262 Q CB -0.006 28.658 28.738 -0.124 0.000 0.907 262 Q HN 0.436 nan 8.270 nan 0.000 0.433 263 E N -0.829 119.332 120.200 -0.064 0.000 2.479 263 E HA 0.084 4.442 4.350 0.015 0.000 0.193 263 E C 0.737 177.327 176.600 -0.017 0.000 1.049 263 E CA 0.514 56.891 56.400 -0.040 0.000 0.870 263 E CB 0.810 30.485 29.700 -0.042 0.000 0.944 263 E HN 0.452 nan 8.360 nan 0.000 0.492 264 G N 2.066 110.867 108.800 0.001 0.000 2.160 264 G HA2 -0.300 3.668 3.960 0.015 0.000 0.244 264 G HA3 -0.300 3.668 3.960 0.015 0.000 0.244 264 G C 0.159 175.070 174.900 0.018 0.000 1.022 264 G CA 0.280 45.395 45.100 0.025 0.000 0.741 264 G HN 0.107 nan 8.290 nan 0.000 0.508 265 R N -0.180 120.340 120.500 0.034 0.000 2.828 265 R HA 0.648 4.997 4.340 0.015 0.000 0.264 265 R C 0.299 176.607 176.300 0.014 0.000 1.022 265 R CA -0.859 55.238 56.100 -0.005 0.000 1.021 265 R CB 0.519 30.805 30.300 -0.022 0.000 1.163 265 R HN 0.209 nan 8.270 nan 0.000 0.494 266 N N -0.451 118.189 118.700 -0.099 0.000 2.476 266 N HA 0.444 5.193 4.740 0.015 0.000 0.275 266 N C -0.827 174.603 175.510 -0.134 0.000 1.190 266 N CA -0.288 52.602 53.050 -0.267 0.000 0.977 266 N CB 1.615 39.986 38.487 -0.193 0.000 1.200 266 N HN 0.630 nan 8.380 nan 0.000 0.515 267 S N -0.663 114.956 115.700 -0.136 0.000 2.550 267 S HA 0.662 5.140 4.470 0.015 0.000 0.270 267 S C -1.110 173.577 174.600 0.145 0.000 1.145 267 S CA -0.876 57.388 58.200 0.107 0.000 0.852 267 S CB 0.975 64.364 63.200 0.314 0.000 1.119 267 S HN 0.388 nan 8.310 nan 0.000 0.465 268 I N 1.377 122.016 120.570 0.114 0.000 2.468 268 I HA 0.449 4.627 4.170 0.015 0.000 0.285 268 I C -1.156 175.038 176.117 0.127 0.000 1.039 268 I CA -0.465 60.900 61.300 0.108 0.000 1.074 268 I CB 1.687 39.622 38.000 -0.107 0.000 1.228 268 I HN 0.728 nan 8.210 nan 0.000 0.436 269 C N 4.115 123.577 119.300 0.270 0.000 2.364 269 C HA 0.780 5.248 4.460 0.015 0.000 0.324 269 C C 0.360 175.513 174.990 0.272 0.000 1.234 269 C CA -0.488 58.694 59.018 0.274 0.000 1.417 269 C CB 1.271 29.334 27.740 0.538 0.000 2.101 269 C HN 0.817 nan 8.230 nan 0.000 0.466 270 T N -0.401 114.143 114.554 -0.017 0.000 2.906 270 T HA 0.768 5.126 4.350 0.015 0.000 0.295 270 T C -1.632 172.798 174.700 -0.450 0.000 1.075 270 T CA -0.413 61.627 62.100 -0.100 0.000 1.005 270 T CB 2.268 71.185 68.868 0.083 0.000 1.136 270 T HN 0.694 nan 8.240 nan 0.000 0.498 271 D N -0.355 119.773 120.400 -0.452 0.000 2.736 271 D HA 0.478 5.127 4.640 0.015 0.000 0.223 271 D C 0.656 176.940 176.300 -0.026 0.000 1.231 271 D CA -0.547 53.263 54.000 -0.317 0.000 0.818 271 D CB 2.439 42.886 40.800 -0.588 0.000 1.587 271 D HN 0.683 nan 8.370 nan 0.000 0.463 272 A N 1.542 124.398 122.820 0.061 0.000 2.119 272 A HA 0.352 4.681 4.320 0.015 0.000 0.216 272 A C 0.990 178.643 177.584 0.116 0.000 1.152 272 A CA 1.074 53.169 52.037 0.097 0.000 0.708 272 A CB -0.087 18.981 19.000 0.113 0.000 0.805 272 A HN 0.494 nan 8.150 nan 0.000 0.460 273 A N 0.327 123.235 122.820 0.147 0.000 2.320 273 A HA 0.561 4.890 4.320 0.015 0.000 0.287 273 A C -1.306 176.395 177.584 0.195 0.000 1.181 273 A CA -1.327 50.808 52.037 0.164 0.000 0.831 273 A CB 0.327 19.446 19.000 0.197 0.000 1.102 273 A HN 0.132 nan 8.150 nan 0.000 0.513 274 P HA -0.162 nan 4.420 nan 0.000 0.218 274 P C 1.466 178.813 177.300 0.077 0.000 1.148 274 P CA 0.972 64.136 63.100 0.106 0.000 0.822 274 P CB 0.185 31.918 31.700 0.055 0.000 0.784 275 V N -1.016 118.919 119.914 0.034 0.000 3.026 275 V HA -0.212 3.916 4.120 0.015 0.000 0.265 275 V C 1.844 177.827 176.094 -0.186 0.000 1.121 275 V CA 1.259 63.472 62.300 -0.145 0.000 1.142 275 V CB -1.399 30.298 31.823 -0.210 0.000 0.730 275 V HN -0.014 nan 8.190 nan 0.000 0.503 276 F N 1.738 121.693 119.950 0.007 0.000 2.161 276 F HA -0.165 4.371 4.527 0.014 0.000 0.300 276 F C 2.245 178.121 175.800 0.126 0.000 1.089 276 F CA 2.425 60.531 58.000 0.177 0.000 1.282 276 F CB -0.525 38.606 39.000 0.218 0.000 1.010 276 F HN 0.196 nan 8.300 nan 0.000 0.485 277 K N 0.485 120.792 120.400 -0.156 0.000 2.063 277 K HA -0.274 4.055 4.320 0.015 0.000 0.208 277 K C 2.288 178.748 176.600 -0.235 0.000 1.048 277 K CA 1.862 58.008 56.287 -0.234 0.000 0.928 277 K CB -0.462 32.042 32.500 0.007 0.000 0.713 277 K HN 0.533 nan 8.250 nan 0.000 0.442 278 E N -0.534 119.538 120.200 -0.214 0.000 2.051 278 E HA -0.220 4.139 4.350 0.015 0.000 0.192 278 E C 1.803 178.311 176.600 -0.154 0.000 0.991 278 E CA 1.348 57.622 56.400 -0.211 0.000 0.799 278 E CB -0.130 29.393 29.700 -0.294 0.000 0.748 278 E HN 0.370 nan 8.360 nan 0.000 0.449 279 Y N -0.609 119.637 120.300 -0.088 0.000 2.181 279 Y HA -0.220 4.338 4.550 0.014 0.000 0.288 279 Y C 2.236 178.006 175.900 -0.217 0.000 1.146 279 Y CA 1.259 59.304 58.100 -0.091 0.000 1.164 279 Y CB -1.224 37.273 38.460 0.061 0.000 0.982 279 Y HN 0.255 nan 8.280 nan 0.000 0.515 280 Y N 1.049 121.144 120.300 -0.343 0.000 2.181 280 Y HA -0.299 4.260 4.550 0.014 0.000 0.288 280 Y C 2.335 177.965 175.900 -0.449 0.000 1.146 280 Y CA 1.973 59.757 58.100 -0.528 0.000 1.164 280 Y CB -0.373 37.465 38.460 -1.036 0.000 0.982 280 Y HN 0.190 nan 8.280 nan 0.000 0.515 281 Q N -0.354 119.324 119.800 -0.203 0.000 2.170 281 Q HA -0.184 4.165 4.340 0.015 0.000 0.203 281 Q C 2.050 177.893 176.000 -0.261 0.000 0.976 281 Q CA 1.297 56.986 55.803 -0.190 0.000 0.858 281 Q CB -0.045 28.617 28.738 -0.127 0.000 0.907 281 Q HN 0.292 nan 8.270 nan 0.000 0.433 282 K N 0.596 120.820 120.400 -0.292 0.000 2.057 282 K HA -0.099 4.230 4.320 0.015 0.000 0.206 282 K C 2.013 178.104 176.600 -0.848 0.000 1.050 282 K CA 0.948 56.963 56.287 -0.453 0.000 0.935 282 K CB -0.222 32.079 32.500 -0.332 0.000 0.715 282 K HN 0.222 nan 8.250 nan 0.000 0.439 283 Q N 0.876 120.259 119.800 -0.695 0.000 2.135 283 Q HA -0.083 4.266 4.340 0.015 0.000 0.204 283 Q C 2.339 178.039 176.000 -0.500 0.000 0.981 283 Q CA 1.101 56.506 55.803 -0.664 0.000 0.856 283 Q CB -0.399 28.054 28.738 -0.475 0.000 0.902 283 Q HN 0.354 nan 8.270 nan 0.000 0.425 284 L N 0.574 121.534 121.223 -0.439 0.000 2.046 284 L HA -0.197 4.152 4.340 0.015 0.000 0.208 284 L C 2.698 179.482 176.870 -0.144 0.000 1.077 284 L CA 1.825 56.512 54.840 -0.255 0.000 0.747 284 L CB -1.270 40.682 42.059 -0.178 0.000 0.896 284 L HN 0.351 nan 8.230 nan 0.000 0.432 285 T N -2.443 111.994 114.554 -0.195 0.000 2.803 285 T HA -0.237 4.122 4.350 0.015 0.000 0.269 285 T C 1.720 176.484 174.700 0.106 0.000 1.052 285 T CA 1.219 63.282 62.100 -0.061 0.000 1.136 285 T CB -0.833 67.986 68.868 -0.081 0.000 0.864 285 T HN 0.295 nan 8.240 nan 0.000 0.467 286 F N 1.160 121.070 119.950 -0.067 0.000 2.333 286 F HA 0.197 4.731 4.527 0.012 0.000 0.300 286 F C 1.431 177.188 175.800 -0.073 0.000 1.083 286 F CA -0.325 57.634 58.000 -0.069 0.000 1.395 286 F CB -0.271 38.676 39.000 -0.089 0.000 1.056 286 F HN 0.163 nan 8.300 nan 0.000 0.529 298 S N 4.217 120.032 115.700 0.191 0.000 2.530 298 S HA 0.714 5.193 4.470 0.015 0.000 0.322 298 S C -1.486 173.271 174.600 0.262 0.000 1.085 298 S CA -0.453 57.834 58.200 0.145 0.000 1.096 298 S CB 0.473 63.717 63.200 0.074 0.000 0.988 298 S HN 0.455 nan 8.310 nan 0.000 0.466 299 Y N 1.129 121.473 120.300 0.074 0.000 2.581 299 Y HA 0.724 5.277 4.550 0.004 0.000 0.337 299 Y C -0.994 174.985 175.900 0.131 0.000 1.108 299 Y CA -1.149 57.032 58.100 0.135 0.000 1.033 299 Y CB 0.870 39.431 38.460 0.170 0.000 1.318 299 Y HN 0.526 nan 8.280 nan 0.000 0.459 300 E N 2.747 123.102 120.200 0.259 0.000 2.248 300 E HA 0.575 4.934 4.350 0.015 0.000 0.267 300 E C -1.585 175.196 176.600 0.301 0.000 0.877 300 E CA -0.938 55.551 56.400 0.149 0.000 0.759 300 E CB 1.507 31.261 29.700 0.090 0.000 1.182 300 E HN 0.656 nan 8.360 nan 0.000 0.418 301 I N 4.074 124.794 120.570 0.251 0.000 2.377 301 I HA 0.349 4.527 4.170 0.015 0.000 0.293 301 I C -0.458 175.808 176.117 0.248 0.000 0.987 301 I CA -0.868 60.635 61.300 0.338 0.000 1.185 301 I CB 1.292 39.503 38.000 0.352 0.000 1.341 301 I HN 0.313 nan 8.210 nan 0.000 0.455 302 V N 5.647 125.712 119.914 0.251 0.000 2.525 302 V HA 0.319 4.448 4.120 0.015 0.000 0.299 302 V C 0.044 176.130 176.094 -0.014 0.000 1.034 302 V CA -0.824 61.542 62.300 0.111 0.000 0.863 302 V CB 2.162 34.025 31.823 0.067 0.000 0.999 302 V HN 0.747 nan 8.190 nan 0.000 0.423 303 E N 3.021 123.117 120.200 -0.173 0.000 2.313 303 E HA 0.622 4.981 4.350 0.015 0.000 0.272 303 E C 0.143 176.499 176.600 -0.407 0.000 1.038 303 E CA 0.422 56.460 56.400 -0.603 0.000 0.863 303 E CB 1.563 30.919 29.700 -0.573 0.000 1.060 303 E HN 1.179 nan 8.360 nan 0.000 0.402 304 G N 1.898 110.416 108.800 -0.471 0.000 3.233 304 G HA2 0.007 3.976 3.960 0.015 0.000 0.686 304 G HA3 0.007 3.976 3.960 0.015 0.000 0.686 304 G C 0.287 174.901 174.900 -0.476 0.000 1.153 304 G CA -0.244 44.638 45.100 -0.364 0.000 0.853 304 G HN 0.673 nan 8.290 nan 0.000 0.582 305 A N 1.568 124.020 122.820 -0.613 0.000 2.019 305 A HA 0.306 4.635 4.320 0.015 0.000 0.219 305 A C 2.786 179.740 177.584 -1.049 0.000 1.164 305 A CA 2.606 53.849 52.037 -1.323 0.000 0.644 305 A CB -0.419 18.086 19.000 -0.825 0.000 0.805 305 A HN 2.468 nan 8.150 nan 0.000 0.449 306 A N -0.178 122.336 122.820 -0.509 0.000 2.178 306 A HA -0.099 4.229 4.320 0.015 0.000 0.218 306 A C 1.422 178.864 177.584 -0.238 0.000 1.157 306 A CA 1.296 53.152 52.037 -0.300 0.000 0.689 306 A CB -0.343 18.542 19.000 -0.191 0.000 0.787 306 A HN 0.555 nan 8.150 nan 0.000 0.465 307 N N -1.101 117.430 118.700 -0.281 0.000 2.234 307 N HA 0.123 4.872 4.740 0.015 0.000 0.227 307 N C 0.209 175.721 175.510 0.005 0.000 1.151 307 N CA -0.123 52.856 53.050 -0.119 0.000 0.865 307 N CB 0.085 38.514 38.487 -0.096 0.000 1.066 307 N HN 0.297 nan 8.380 nan 0.000 0.515 308 F N 1.826 121.764 119.950 -0.020 0.000 2.154 308 F HA -0.093 4.442 4.527 0.013 0.000 0.301 308 F C 2.561 178.358 175.800 -0.005 0.000 1.087 308 F CA 0.824 58.820 58.000 -0.007 0.000 1.274 308 F CB -1.188 37.808 39.000 -0.006 0.000 1.009 308 F HN 0.125 nan 8.300 nan 0.000 0.485 309 G N -0.486 108.423 108.800 0.182 0.000 2.475 309 G HA2 -0.219 3.749 3.960 0.015 0.000 0.220 309 G HA3 -0.219 3.749 3.960 0.015 0.000 0.220 309 G C 1.937 176.877 174.900 0.067 0.000 1.125 309 G CA 0.978 46.138 45.100 0.099 0.000 0.755 309 G HN 0.497 nan 8.290 nan 0.000 0.565 310 A N 0.873 123.732 122.820 0.065 0.000 1.940 310 A HA 0.234 4.562 4.320 0.015 0.000 0.219 310 A C 2.633 180.235 177.584 0.030 0.000 1.176 310 A CA 2.263 54.326 52.037 0.043 0.000 0.631 310 A CB -0.480 18.547 19.000 0.046 0.000 0.814 310 A HN 0.875 nan 8.150 nan 0.000 0.446 311 A N -1.331 121.516 122.820 0.046 0.000 2.238 311 A HA 0.436 4.764 4.320 0.015 0.000 0.210 311 A C 1.835 179.413 177.584 -0.011 0.000 1.179 311 A CA 0.396 52.431 52.037 -0.002 0.000 0.827 311 A CB -0.232 18.778 19.000 0.017 0.000 0.856 311 A HN 0.428 nan 8.150 nan 0.000 0.488 312 L N -0.899 120.333 121.223 0.015 0.000 2.354 312 L HA 0.064 4.412 4.340 0.015 0.000 0.212 312 L C 1.404 178.276 176.870 0.003 0.000 1.091 312 L CA 0.070 54.914 54.840 0.006 0.000 0.828 312 L CB -0.191 41.882 42.059 0.024 0.000 0.973 312 L HN 0.478 nan 8.230 nan 0.000 0.461 313 Q N 1.715 121.519 119.800 0.007 0.000 2.286 313 Q HA 0.015 4.364 4.340 0.015 0.000 0.290 313 Q C -0.023 175.976 176.000 -0.002 0.000 1.049 313 Q CA 0.191 55.998 55.803 0.006 0.000 0.923 313 Q CB 0.700 29.443 28.738 0.009 0.000 1.183 313 Q HN 0.258 nan 8.270 nan 0.000 0.383 314 R N 0.000 120.503 120.500 0.004 0.000 2.786 314 R HA 0.000 4.349 4.340 0.015 0.000 0.208 314 R CA 0.000 56.103 56.100 0.005 0.000 0.921 314 R CB 0.000 30.312 30.300 0.021 0.000 0.687 314 R HN 0.000 nan 8.270 nan 0.000 0.535