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 1o03_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKAVLFDLD GVITDTAEYH FRAWKALAEE IGINGVDRQF NEQLKGVSRE DATA SEQUENCE DSLQKILDLA DKKVSAEEFK ELAKRKNDNY VKMIQDVSPA DVYPGILQLL DATA SEQUENCE KDLRSNKIKI ALASASKNGP FLLERMNLTG YFDAIADPAE VAASKPAPDI DATA SEQUENCE FIAAAHAVGV APSESIGLED SQAGIQAIKD SGALPIGVGR PEDLGDDIVI DATA SEQUENCE VPDTSHYTLE FLKEVWLQKQ K 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.957 176.300 -0.571 0.000 1.140 1 M CA 0.000 55.093 55.300 -0.345 0.000 0.988 1 M CB 0.000 32.334 32.600 -0.443 0.000 1.302 2 F N -0.110 119.202 119.950 -1.064 0.000 2.410 2 F HA 0.560 5.092 4.527 0.009 0.000 0.334 2 F C 0.514 176.025 175.800 -0.481 0.000 1.134 2 F CA -0.383 57.005 58.000 -1.021 0.000 1.227 2 F CB 0.369 38.418 39.000 -1.586 0.000 1.194 2 F HN 0.480 nan 8.300 nan 0.000 0.571 3 K N 1.310 121.636 120.400 -0.124 0.000 2.373 3 K HA 0.589 4.914 4.320 0.009 0.000 0.200 3 K C -0.424 176.190 176.600 0.024 0.000 1.054 3 K CA 0.155 56.390 56.287 -0.086 0.000 1.065 3 K CB 0.848 33.317 32.500 -0.052 0.000 0.886 3 K HN 0.781 nan 8.250 nan 0.000 0.546 4 A N 0.555 123.446 122.820 0.117 0.000 2.604 4 A HA 0.589 4.914 4.320 0.009 0.000 0.295 4 A C -1.487 176.145 177.584 0.079 0.000 1.067 4 A CA -0.612 51.488 52.037 0.105 0.000 0.683 4 A CB 1.679 20.727 19.000 0.079 0.000 1.281 4 A HN -0.091 nan 8.150 nan 0.000 0.407 5 V N 1.885 121.840 119.914 0.068 0.000 2.531 5 V HA 0.453 4.578 4.120 0.009 0.000 0.301 5 V C -0.655 175.469 176.094 0.050 0.000 1.034 5 V CA -0.291 61.964 62.300 -0.074 0.000 0.865 5 V CB 1.412 33.142 31.823 -0.155 0.000 0.995 5 V HN 0.700 nan 8.190 nan 0.000 0.424 6 L N 5.223 126.456 121.223 0.016 0.000 2.262 6 L HA 0.557 4.902 4.340 0.009 0.000 0.288 6 L C -0.882 176.103 176.870 0.192 0.000 1.035 6 L CA -0.152 54.821 54.840 0.222 0.000 0.820 6 L CB 0.594 42.871 42.059 0.364 0.000 1.204 6 L HN 0.426 nan 8.230 nan 0.000 0.424 7 F N 1.270 121.340 119.950 0.199 0.000 2.404 7 F HA 0.240 4.772 4.527 0.008 0.000 0.345 7 F C 0.743 176.655 175.800 0.185 0.000 1.110 7 F CA -0.454 57.668 58.000 0.202 0.000 1.130 7 F CB 1.008 40.174 39.000 0.276 0.000 1.129 7 F HN 0.455 nan 8.300 nan 0.000 0.500 8 D N 2.231 122.843 120.400 0.355 0.000 2.383 8 D HA 0.217 4.863 4.640 0.009 0.000 0.248 8 D C 0.372 176.836 176.300 0.274 0.000 1.170 8 D CA -0.144 54.013 54.000 0.261 0.000 0.977 8 D CB 1.048 42.011 40.800 0.271 0.000 1.120 8 D HN 0.534 nan 8.370 nan 0.000 0.481 9 L N 0.146 121.486 121.223 0.196 0.000 2.590 9 L HA 0.235 4.581 4.340 0.009 0.000 0.181 9 L C -0.198 176.777 176.870 0.174 0.000 1.134 9 L CA -0.182 54.763 54.840 0.174 0.000 0.850 9 L CB 0.172 42.296 42.059 0.108 0.000 1.172 9 L HN 0.346 nan 8.230 nan 0.000 0.498 10 D N 1.158 121.666 120.400 0.179 0.000 2.346 10 D HA 0.293 4.938 4.640 0.009 0.000 0.260 10 D C 0.856 177.273 176.300 0.195 0.000 1.252 10 D CA 1.147 55.265 54.000 0.197 0.000 0.895 10 D CB 0.976 41.941 40.800 0.274 0.000 1.097 10 D HN 0.596 nan 8.370 nan 0.000 0.489 11 G N 1.208 110.117 108.800 0.182 0.000 2.175 11 G HA2 -0.290 3.675 3.960 0.009 0.000 0.244 11 G HA3 -0.290 3.675 3.960 0.009 0.000 0.244 11 G C 0.839 175.989 174.900 0.416 0.000 0.982 11 G CA 0.250 45.517 45.100 0.278 0.000 0.641 11 G HN 0.468 nan 8.290 nan 0.000 0.527 12 V N 0.184 120.326 119.914 0.380 0.000 2.950 12 V HA 0.348 4.473 4.120 0.009 0.000 0.231 12 V C 2.417 178.846 176.094 0.558 0.000 1.205 12 V CA 1.193 63.784 62.300 0.485 0.000 1.239 12 V CB -0.203 31.863 31.823 0.406 0.000 1.050 12 V HN 0.272 nan 8.190 nan 0.000 0.498 13 I N -0.322 120.458 120.570 0.349 0.000 2.500 13 I HA 0.017 4.192 4.170 0.009 0.000 0.252 13 I C 0.989 177.103 176.117 -0.005 0.000 1.142 13 I CA 1.452 62.897 61.300 0.241 0.000 1.451 13 I CB 0.450 38.555 38.000 0.175 0.000 1.093 13 I HN 0.381 nan 8.210 nan 0.000 0.430 14 T N -1.372 112.998 114.554 -0.305 0.000 2.893 14 T HA 0.053 4.408 4.350 0.009 0.000 0.337 14 T C -0.699 173.515 174.700 -0.810 0.000 1.587 14 T CA -0.693 60.923 62.100 -0.807 0.000 1.066 14 T CB 1.449 70.113 68.868 -0.340 0.000 1.414 14 T HN -0.064 nan 8.240 nan 0.000 0.488 15 D N 1.533 121.347 120.400 -0.977 0.000 2.404 15 D HA -0.011 4.635 4.640 0.009 0.000 0.256 15 D C 1.808 177.925 176.300 -0.304 0.000 1.189 15 D CA 1.237 54.988 54.000 -0.415 0.000 0.965 15 D CB -0.052 40.600 40.800 -0.246 0.000 0.901 15 D HN 0.642 nan 8.370 nan 0.000 0.517 16 T N -3.188 111.236 114.554 -0.216 0.000 3.051 16 T HA -0.036 4.320 4.350 0.009 0.000 0.269 16 T C 1.955 176.761 174.700 0.177 0.000 1.127 16 T CA 0.685 62.759 62.100 -0.044 0.000 1.107 16 T CB -0.017 68.934 68.868 0.140 0.000 0.898 16 T HN 0.153 nan 8.240 nan 0.000 0.517 17 A N 1.774 124.701 122.820 0.179 0.000 1.969 17 A HA -0.037 4.288 4.320 0.009 0.000 0.218 17 A C 2.305 180.068 177.584 0.299 0.000 1.169 17 A CA 1.598 53.803 52.037 0.282 0.000 0.635 17 A CB -0.601 18.521 19.000 0.203 0.000 0.810 17 A HN 0.496 nan 8.150 nan 0.000 0.445 18 E N -0.606 119.703 120.200 0.181 0.000 2.106 18 E HA -0.164 4.192 4.350 0.009 0.000 0.192 18 E C 1.619 178.444 176.600 0.375 0.000 0.984 18 E CA 1.540 58.089 56.400 0.248 0.000 0.806 18 E CB -0.508 29.240 29.700 0.080 0.000 0.750 18 E HN 0.775 nan 8.360 nan 0.000 0.458 19 Y N -1.017 119.417 120.300 0.224 0.000 2.200 19 Y HA -0.188 4.366 4.550 0.006 0.000 0.290 19 Y C 2.560 178.591 175.900 0.218 0.000 1.137 19 Y CA 0.801 59.010 58.100 0.181 0.000 1.163 19 Y CB -0.064 38.476 38.460 0.132 0.000 0.988 19 Y HN 0.235 nan 8.280 nan 0.000 0.518 20 H N -0.897 118.420 119.070 0.412 0.000 2.353 20 H HA -0.191 4.369 4.556 0.008 0.000 0.300 20 H C 2.069 177.578 175.328 0.302 0.000 1.090 20 H CA 1.709 57.846 56.048 0.148 0.000 1.327 20 H CB -0.646 29.179 29.762 0.105 0.000 1.383 20 H HN 0.350 nan 8.280 nan 0.000 0.508 21 F N 2.227 122.397 119.950 0.366 0.000 2.069 21 F HA -0.177 4.357 4.527 0.012 0.000 0.298 21 F C 2.493 178.454 175.800 0.268 0.000 1.113 21 F CA 1.402 59.591 58.000 0.315 0.000 1.214 21 F CB -0.315 38.824 39.000 0.231 0.000 0.978 21 F HN -0.108 nan 8.300 nan 0.000 0.474 22 R N 0.250 120.676 120.500 -0.124 0.000 2.096 22 R HA -0.095 4.250 4.340 0.009 0.000 0.235 22 R C 2.460 178.674 176.300 -0.143 0.000 1.127 22 R CA 1.255 57.188 56.100 -0.278 0.000 0.968 22 R CB -0.879 29.399 30.300 -0.036 0.000 0.861 22 R HN 0.429 nan 8.270 nan 0.000 0.440 23 A N 0.196 122.990 122.820 -0.043 0.000 1.898 23 A HA -0.147 4.178 4.320 0.009 0.000 0.216 23 A C 1.802 179.312 177.584 -0.124 0.000 1.181 23 A CA 0.850 52.817 52.037 -0.117 0.000 0.620 23 A CB -0.782 18.124 19.000 -0.157 0.000 0.819 23 A HN 0.448 nan 8.150 nan 0.000 0.442 24 W N 0.047 121.360 121.300 0.022 0.000 2.388 24 W HA -0.085 4.577 4.660 0.004 0.000 0.294 24 W C 2.412 178.926 176.519 -0.009 0.000 1.212 24 W CA 1.358 58.722 57.345 0.031 0.000 1.271 24 W CB 0.121 29.643 29.460 0.103 0.000 1.126 24 W HN 0.278 nan 8.180 nan 0.000 0.535 25 K N 0.582 121.060 120.400 0.129 0.000 2.057 25 K HA -0.179 4.146 4.320 0.009 0.000 0.207 25 K C 2.149 178.749 176.600 -0.001 0.000 1.049 25 K CA 1.562 57.851 56.287 0.003 0.000 0.931 25 K CB -0.357 31.976 32.500 -0.280 0.000 0.714 25 K HN 0.080 nan 8.250 nan 0.000 0.440 26 A N 1.942 124.739 122.820 -0.038 0.000 1.902 26 A HA -0.158 4.168 4.320 0.009 0.000 0.217 26 A C 2.079 179.662 177.584 -0.001 0.000 1.181 26 A CA 1.187 53.203 52.037 -0.035 0.000 0.623 26 A CB -0.659 18.304 19.000 -0.062 0.000 0.818 26 A HN 0.411 nan 8.150 nan 0.000 0.443 27 L N -0.271 120.969 121.223 0.028 0.000 2.017 27 L HA -0.139 4.206 4.340 0.009 0.000 0.208 27 L C 2.691 179.612 176.870 0.084 0.000 1.073 27 L CA 2.511 57.384 54.840 0.055 0.000 0.745 27 L CB -1.415 40.705 42.059 0.102 0.000 0.894 27 L HN 0.407 nan 8.230 nan 0.000 0.432 28 A N -0.212 122.682 122.820 0.123 0.000 1.883 28 A HA -0.294 4.031 4.320 0.009 0.000 0.217 28 A C 2.227 179.832 177.584 0.035 0.000 1.186 28 A CA 1.904 53.990 52.037 0.082 0.000 0.624 28 A CB -0.702 18.349 19.000 0.085 0.000 0.822 28 A HN 0.613 nan 8.150 nan 0.000 0.444 29 E N -0.272 119.943 120.200 0.025 0.000 2.153 29 E HA -0.203 4.152 4.350 0.009 0.000 0.194 29 E C 1.880 178.483 176.600 0.005 0.000 0.988 29 E CA 1.241 57.646 56.400 0.008 0.000 0.811 29 E CB -0.109 29.590 29.700 -0.000 0.000 0.746 29 E HN 0.749 nan 8.360 nan 0.000 0.466 30 E N 0.162 120.367 120.200 0.008 0.000 2.150 30 E HA -0.152 4.203 4.350 0.009 0.000 0.193 30 E C 1.793 178.398 176.600 0.007 0.000 0.985 30 E CA 1.249 57.651 56.400 0.003 0.000 0.814 30 E CB -0.154 29.546 29.700 -0.001 0.000 0.752 30 E HN 0.544 nan 8.360 nan 0.000 0.466 31 I N -3.222 117.356 120.570 0.014 0.000 3.858 31 I HA 0.393 4.568 4.170 0.009 0.000 0.325 31 I C 0.888 177.010 176.117 0.009 0.000 1.403 31 I CA 0.164 61.472 61.300 0.014 0.000 1.169 31 I CB 0.029 38.042 38.000 0.023 0.000 1.077 31 I HN 0.042 nan 8.210 nan 0.000 0.403 32 G N 2.322 111.124 108.800 0.004 0.000 2.160 32 G HA2 -0.261 3.704 3.960 0.009 0.000 0.251 32 G HA3 -0.261 3.704 3.960 0.009 0.000 0.251 32 G C -0.036 174.859 174.900 -0.010 0.000 1.008 32 G CA 0.200 45.299 45.100 -0.002 0.000 0.724 32 G HN 0.550 nan 8.290 nan 0.000 0.514 33 I N 1.117 121.680 120.570 -0.012 0.000 2.328 33 I HA 0.228 4.404 4.170 0.009 0.000 0.287 33 I C 1.131 177.226 176.117 -0.037 0.000 1.012 33 I CA -0.409 60.870 61.300 -0.034 0.000 1.195 33 I CB 0.997 38.973 38.000 -0.040 0.000 1.350 33 I HN 0.381 nan 8.210 nan 0.000 0.464 34 N N 3.627 122.300 118.700 -0.044 0.000 2.230 34 N HA 0.036 4.781 4.740 0.009 0.000 0.202 34 N C 1.358 176.838 175.510 -0.050 0.000 1.119 34 N CA -0.061 52.971 53.050 -0.030 0.000 0.851 34 N CB 0.473 38.951 38.487 -0.015 0.000 0.990 34 N HN 0.696 nan 8.380 nan 0.000 0.497 35 G N 0.465 109.189 108.800 -0.128 0.000 2.848 35 G HA2 0.008 3.973 3.960 0.009 0.000 0.208 35 G HA3 0.008 3.973 3.960 0.009 0.000 0.208 35 G C 0.383 175.145 174.900 -0.229 0.000 1.152 35 G CA -0.004 44.967 45.100 -0.215 0.000 0.789 35 G HN 0.192 nan 8.290 nan 0.000 0.531 36 V N 2.989 122.858 119.914 -0.077 0.000 2.313 36 V HA 0.245 4.370 4.120 0.009 0.000 0.252 36 V C -0.385 175.920 176.094 0.351 0.000 1.112 36 V CA -0.689 61.728 62.300 0.195 0.000 0.984 36 V CB 0.026 32.005 31.823 0.259 0.000 1.157 36 V HN 0.441 nan 8.190 nan 0.000 0.493 37 D N 3.466 124.088 120.400 0.370 0.000 2.525 37 D HA 0.368 5.014 4.640 0.009 0.000 0.249 37 D C 1.038 177.499 176.300 0.268 0.000 1.072 37 D CA -1.083 53.143 54.000 0.377 0.000 1.067 37 D CB 1.003 41.928 40.800 0.209 0.000 1.282 37 D HN 0.011 nan 8.370 nan 0.000 0.587 38 R N -0.778 119.739 120.500 0.028 0.000 2.103 38 R HA -0.209 4.136 4.340 0.009 0.000 0.242 38 R C 2.054 178.278 176.300 -0.126 0.000 1.142 38 R CA 1.805 57.719 56.100 -0.309 0.000 0.960 38 R CB -0.267 29.878 30.300 -0.259 0.000 0.858 38 R HN 0.624 nan 8.270 nan 0.000 0.439 39 Q N 0.027 119.826 119.800 -0.001 0.000 2.020 39 Q HA -0.214 4.131 4.340 0.009 0.000 0.202 39 Q C 1.929 177.961 176.000 0.055 0.000 0.982 39 Q CA 1.699 57.516 55.803 0.022 0.000 0.838 39 Q CB -0.169 28.604 28.738 0.057 0.000 0.899 39 Q HN 0.288 nan 8.270 nan 0.000 0.423 40 F N 1.809 121.757 119.950 -0.002 0.000 2.171 40 F HA -0.179 4.354 4.527 0.009 0.000 0.300 40 F C 1.981 177.783 175.800 0.003 0.000 1.090 40 F CA 1.670 59.676 58.000 0.010 0.000 1.293 40 F CB -0.475 38.548 39.000 0.039 0.000 1.013 40 F HN 0.204 nan 8.300 nan 0.000 0.486 41 N N 0.378 119.097 118.700 0.032 0.000 2.348 41 N HA -0.196 4.549 4.740 0.009 0.000 0.185 41 N C 1.475 176.888 175.510 -0.161 0.000 1.019 41 N CA 1.055 54.079 53.050 -0.044 0.000 0.880 41 N CB -0.121 38.343 38.487 -0.038 0.000 0.965 41 N HN 0.369 nan 8.380 nan 0.000 0.437 42 E N 0.798 120.895 120.200 -0.171 0.000 2.204 42 E HA -0.155 4.200 4.350 0.009 0.000 0.195 42 E C 1.500 177.989 176.600 -0.185 0.000 0.990 42 E CA 0.811 57.125 56.400 -0.143 0.000 0.821 42 E CB -0.106 29.528 29.700 -0.109 0.000 0.750 42 E HN 0.623 nan 8.360 nan 0.000 0.477 43 Q N -0.344 119.264 119.800 -0.320 0.000 2.432 43 Q HA 0.086 4.431 4.340 0.009 0.000 0.205 43 Q C 1.956 177.755 176.000 -0.335 0.000 0.945 43 Q CA 0.318 55.908 55.803 -0.355 0.000 0.924 43 Q CB 0.288 28.703 28.738 -0.539 0.000 1.016 43 Q HN 0.252 nan 8.270 nan 0.000 0.503 44 L N -0.070 120.962 121.223 -0.317 0.000 2.463 44 L HA 0.114 4.459 4.340 0.009 0.000 0.219 44 L C 0.388 177.181 176.870 -0.127 0.000 1.088 44 L CA 0.043 54.737 54.840 -0.243 0.000 0.849 44 L CB 0.159 42.077 42.059 -0.235 0.000 1.012 44 L HN -0.027 nan 8.230 nan 0.000 0.468 45 K N 0.910 121.262 120.400 -0.080 0.000 2.484 45 K HA 0.183 4.508 4.320 0.009 0.000 0.280 45 K C 1.126 177.710 176.600 -0.027 0.000 1.013 45 K CA 0.786 57.059 56.287 -0.024 0.000 1.029 45 K CB 0.416 32.917 32.500 0.001 0.000 0.902 45 K HN 0.245 nan 8.250 nan 0.000 0.481 46 G N 0.871 109.662 108.800 -0.015 0.000 2.267 46 G HA2 -0.295 3.670 3.960 0.009 0.000 0.257 46 G HA3 -0.295 3.670 3.960 0.009 0.000 0.257 46 G C 0.224 175.114 174.900 -0.017 0.000 0.998 46 G CA 0.350 45.453 45.100 0.005 0.000 0.620 46 G HN 0.604 nan 8.290 nan 0.000 0.529 47 V N 0.245 120.128 119.914 -0.052 0.000 2.743 47 V HA 0.829 4.954 4.120 0.009 0.000 0.301 47 V C 0.887 176.952 176.094 -0.048 0.000 1.057 47 V CA -0.050 62.218 62.300 -0.053 0.000 1.006 47 V CB 1.423 33.194 31.823 -0.087 0.000 1.024 47 V HN 1.537 nan 8.190 nan 0.000 0.473 48 S N 3.516 119.206 115.700 -0.017 0.000 2.579 48 S HA 0.205 4.680 4.470 0.009 0.000 0.275 48 S C 1.112 175.744 174.600 0.053 0.000 1.345 48 S CA 0.405 58.615 58.200 0.017 0.000 1.031 48 S CB 0.650 63.868 63.200 0.031 0.000 0.892 48 S HN 0.998 nan 8.310 nan 0.000 0.529 49 R N 1.226 121.799 120.500 0.122 0.000 2.133 49 R HA -0.228 4.118 4.340 0.009 0.000 0.245 49 R C 1.940 178.374 176.300 0.222 0.000 1.137 49 R CA 2.523 58.786 56.100 0.273 0.000 0.947 49 R CB -0.574 29.850 30.300 0.207 0.000 0.865 49 R HN 0.877 nan 8.270 nan 0.000 0.437 50 E N 0.050 120.353 120.200 0.173 0.000 2.106 50 E HA -0.144 4.212 4.350 0.009 0.000 0.192 50 E C 1.708 178.417 176.600 0.181 0.000 0.984 50 E CA 1.473 58.016 56.400 0.238 0.000 0.806 50 E CB -0.067 29.817 29.700 0.307 0.000 0.750 50 E HN 0.393 nan 8.360 nan 0.000 0.458 51 D N -0.281 120.165 120.400 0.077 0.000 2.178 51 D HA -0.058 4.588 4.640 0.009 0.000 0.202 51 D C 1.854 178.096 176.300 -0.096 0.000 0.974 51 D CA 0.820 54.828 54.000 0.013 0.000 0.841 51 D CB -0.161 40.634 40.800 -0.008 0.000 0.953 51 D HN 0.006 nan 8.370 nan 0.000 0.478 52 S N 0.590 116.158 115.700 -0.221 0.000 2.355 52 S HA -0.118 4.358 4.470 0.009 0.000 0.222 52 S C 1.849 176.042 174.600 -0.678 0.000 1.031 52 S CA 0.356 58.224 58.200 -0.554 0.000 0.993 52 S CB -0.247 62.406 63.200 -0.911 0.000 0.859 52 S HN 0.167 nan 8.310 nan 0.000 0.453 53 L N 1.993 122.845 121.223 -0.619 0.000 2.042 53 L HA -0.112 4.233 4.340 0.009 0.000 0.210 53 L C 2.314 179.122 176.870 -0.105 0.000 1.076 53 L CA 1.906 56.499 54.840 -0.413 0.000 0.749 53 L CB -0.919 40.940 42.059 -0.333 0.000 0.893 53 L HN 0.172 nan 8.230 nan 0.000 0.432 54 Q N -0.069 119.779 119.800 0.079 0.000 2.124 54 Q HA -0.199 4.147 4.340 0.009 0.000 0.202 54 Q C 2.197 178.238 176.000 0.069 0.000 0.977 54 Q CA 1.797 57.705 55.803 0.175 0.000 0.850 54 Q CB -0.147 28.703 28.738 0.187 0.000 0.901 54 Q HN 0.517 nan 8.270 nan 0.000 0.429 55 K N -0.394 120.011 120.400 0.009 0.000 2.097 55 K HA -0.086 4.239 4.320 0.009 0.000 0.206 55 K C 2.017 178.719 176.600 0.170 0.000 1.049 55 K CA 1.339 57.666 56.287 0.066 0.000 0.933 55 K CB -0.127 32.366 32.500 -0.012 0.000 0.717 55 K HN 0.289 nan 8.250 nan 0.000 0.442 56 I N 0.965 121.576 120.570 0.069 0.000 2.233 56 I HA -0.255 3.920 4.170 0.009 0.000 0.243 56 I C 2.078 178.201 176.117 0.010 0.000 1.093 56 I CA 1.069 62.397 61.300 0.046 0.000 1.380 56 I CB -0.173 37.812 38.000 -0.025 0.000 1.067 56 I HN 0.097 nan 8.210 nan 0.000 0.413 57 L N 0.303 121.547 121.223 0.035 0.000 2.191 57 L HA -0.207 4.138 4.340 0.009 0.000 0.212 57 L C 1.757 178.653 176.870 0.044 0.000 1.103 57 L CA 0.903 55.775 54.840 0.053 0.000 0.769 57 L CB -0.645 41.484 42.059 0.117 0.000 0.908 57 L HN 0.257 nan 8.230 nan 0.000 0.438 58 D N 0.180 120.611 120.400 0.052 0.000 2.351 58 D HA -0.107 4.538 4.640 0.009 0.000 0.216 58 D C 2.150 178.461 176.300 0.019 0.000 0.968 58 D CA 0.939 54.966 54.000 0.045 0.000 0.899 58 D CB 0.060 40.900 40.800 0.066 0.000 0.907 58 D HN 0.352 nan 8.370 nan 0.000 0.514 59 L N -0.172 121.041 121.223 -0.016 0.000 2.492 59 L HA 0.125 4.470 4.340 0.009 0.000 0.223 59 L C 1.070 177.913 176.870 -0.045 0.000 1.132 59 L CA -0.079 54.720 54.840 -0.068 0.000 0.850 59 L CB -0.065 41.883 42.059 -0.184 0.000 0.966 59 L HN -0.107 nan 8.230 nan 0.000 0.454 60 A N -0.701 122.108 122.820 -0.018 0.000 2.306 60 A HA 0.288 4.614 4.320 0.009 0.000 0.330 60 A C 0.312 177.898 177.584 0.002 0.000 1.146 60 A CA -0.597 51.435 52.037 -0.008 0.000 0.827 60 A CB 0.755 19.757 19.000 0.003 0.000 1.178 60 A HN 0.036 nan 8.150 nan 0.000 0.490 61 D N 0.585 120.986 120.400 0.002 0.000 2.162 61 D HA 0.003 4.648 4.640 0.009 0.000 0.203 61 D C 0.272 176.577 176.300 0.009 0.000 0.967 61 D CA 1.209 55.212 54.000 0.005 0.000 0.840 61 D CB 0.257 41.058 40.800 0.002 0.000 0.972 61 D HN 0.505 nan 8.370 nan 0.000 0.482 62 K N 0.997 121.404 120.400 0.012 0.000 2.106 62 K HA 0.397 4.723 4.320 0.009 0.000 0.246 62 K C 0.162 176.778 176.600 0.025 0.000 0.987 62 K CA -0.467 55.829 56.287 0.016 0.000 0.904 62 K CB 1.675 34.184 32.500 0.015 0.000 1.071 62 K HN -0.192 nan 8.250 nan 0.000 0.453 63 K N 0.701 121.118 120.400 0.028 0.000 2.166 63 K HA 0.357 4.682 4.320 0.009 0.000 0.245 63 K C -0.299 176.332 176.600 0.052 0.000 0.967 63 K CA -0.900 55.412 56.287 0.042 0.000 0.863 63 K CB 1.664 34.181 32.500 0.029 0.000 1.107 63 K HN 0.388 nan 8.250 nan 0.000 0.436 64 V N -1.485 118.478 119.914 0.082 0.000 2.966 64 V HA 0.451 4.576 4.120 0.009 0.000 0.317 64 V C 0.261 176.409 176.094 0.091 0.000 1.070 64 V CA -0.914 61.441 62.300 0.092 0.000 1.008 64 V CB 1.520 33.419 31.823 0.128 0.000 1.070 64 V HN 0.910 nan 8.190 nan 0.000 0.457 65 S N 2.020 117.768 115.700 0.080 0.000 2.600 65 S HA 0.522 4.997 4.470 0.009 0.000 0.265 65 S C 1.360 176.019 174.600 0.098 0.000 1.325 65 S CA 0.023 58.263 58.200 0.066 0.000 1.002 65 S CB 1.083 64.313 63.200 0.051 0.000 0.921 65 S HN 1.831 nan 8.310 nan 0.000 0.554 66 A N 0.585 123.441 122.820 0.061 0.000 1.940 66 A HA -0.120 4.205 4.320 0.009 0.000 0.219 66 A C 2.147 179.807 177.584 0.127 0.000 1.176 66 A CA 1.744 53.821 52.037 0.067 0.000 0.631 66 A CB -1.144 17.863 19.000 0.013 0.000 0.814 66 A HN 1.016 nan 8.150 nan 0.000 0.446 67 E N -0.680 119.575 120.200 0.091 0.000 2.077 67 E HA -0.221 4.134 4.350 0.009 0.000 0.193 67 E C 2.021 178.681 176.600 0.100 0.000 0.989 67 E CA 1.150 57.600 56.400 0.083 0.000 0.800 67 E CB -0.108 29.624 29.700 0.053 0.000 0.746 67 E HN 0.526 nan 8.360 nan 0.000 0.452 68 E N 0.086 120.349 120.200 0.106 0.000 2.106 68 E HA -0.161 4.194 4.350 0.009 0.000 0.192 68 E C 1.813 178.487 176.600 0.123 0.000 0.984 68 E CA 0.624 57.081 56.400 0.094 0.000 0.806 68 E CB -0.328 29.422 29.700 0.084 0.000 0.750 68 E HN 0.307 nan 8.360 nan 0.000 0.458 69 F N 1.924 121.896 119.950 0.037 0.000 2.095 69 F HA -0.222 4.312 4.527 0.011 0.000 0.298 69 F C 2.488 178.322 175.800 0.057 0.000 1.104 69 F CA 2.053 60.082 58.000 0.049 0.000 1.232 69 F CB -0.058 38.966 39.000 0.039 0.000 0.987 69 F HN -0.072 nan 8.300 nan 0.000 0.475 70 K N 0.151 120.721 120.400 0.283 0.000 2.057 70 K HA -0.239 4.086 4.320 0.009 0.000 0.207 70 K C 2.274 178.904 176.600 0.051 0.000 1.049 70 K CA 1.613 58.004 56.287 0.173 0.000 0.931 70 K CB -0.376 32.219 32.500 0.158 0.000 0.714 70 K HN 0.285 nan 8.250 nan 0.000 0.440 71 E N 1.056 121.280 120.200 0.040 0.000 2.106 71 E HA -0.165 4.190 4.350 0.009 0.000 0.192 71 E C 2.072 178.656 176.600 -0.025 0.000 0.984 71 E CA 0.931 57.336 56.400 0.008 0.000 0.806 71 E CB -0.068 29.641 29.700 0.015 0.000 0.750 71 E HN 0.368 nan 8.360 nan 0.000 0.458 72 L N 0.313 121.508 121.223 -0.047 0.000 2.046 72 L HA -0.167 4.178 4.340 0.009 0.000 0.208 72 L C 2.740 179.563 176.870 -0.077 0.000 1.077 72 L CA 1.246 56.048 54.840 -0.063 0.000 0.747 72 L CB -0.543 41.467 42.059 -0.082 0.000 0.896 72 L HN 0.106 nan 8.230 nan 0.000 0.432 73 A N -0.005 122.745 122.820 -0.118 0.000 1.902 73 A HA -0.249 4.077 4.320 0.009 0.000 0.217 73 A C 2.395 179.937 177.584 -0.069 0.000 1.181 73 A CA 1.939 53.940 52.037 -0.060 0.000 0.623 73 A CB -0.410 18.554 19.000 -0.060 0.000 0.818 73 A HN 0.336 nan 8.150 nan 0.000 0.443 74 K N -0.489 119.880 120.400 -0.050 0.000 2.097 74 K HA -0.123 4.202 4.320 0.009 0.000 0.205 74 K C 2.329 178.884 176.600 -0.075 0.000 1.050 74 K CA 1.196 57.455 56.287 -0.047 0.000 0.938 74 K CB -0.198 32.288 32.500 -0.024 0.000 0.718 74 K HN 0.420 nan 8.250 nan 0.000 0.442 75 R N 0.949 121.402 120.500 -0.078 0.000 2.083 75 R HA -0.153 4.192 4.340 0.009 0.000 0.237 75 R C 2.347 178.565 176.300 -0.136 0.000 1.137 75 R CA 1.599 57.646 56.100 -0.088 0.000 0.951 75 R CB -0.143 30.116 30.300 -0.068 0.000 0.851 75 R HN 0.033 nan 8.270 nan 0.000 0.434 76 K N 0.741 121.017 120.400 -0.207 0.000 2.057 76 K HA -0.191 4.135 4.320 0.009 0.000 0.207 76 K C 1.634 178.057 176.600 -0.295 0.000 1.049 76 K CA 1.981 58.051 56.287 -0.362 0.000 0.931 76 K CB -0.419 31.616 32.500 -0.775 0.000 0.714 76 K HN 0.136 nan 8.250 nan 0.000 0.440 77 N N 1.337 119.906 118.700 -0.217 0.000 2.142 77 N HA -0.141 4.604 4.740 0.009 0.000 0.186 77 N C 1.306 176.778 175.510 -0.063 0.000 1.023 77 N CA 1.772 54.762 53.050 -0.099 0.000 0.852 77 N CB -0.176 38.275 38.487 -0.060 0.000 0.998 77 N HN 0.149 nan 8.380 nan 0.000 0.424 78 D N -0.425 119.920 120.400 -0.091 0.000 2.149 78 D HA -0.152 4.494 4.640 0.009 0.000 0.198 78 D C 1.545 177.776 176.300 -0.114 0.000 0.990 78 D CA 0.777 54.718 54.000 -0.097 0.000 0.839 78 D CB -0.522 40.226 40.800 -0.086 0.000 0.948 78 D HN 0.389 nan 8.370 nan 0.000 0.460 79 N N -0.245 118.385 118.700 -0.115 0.000 2.135 79 N HA -0.205 4.540 4.740 0.009 0.000 0.186 79 N C 1.808 177.233 175.510 -0.143 0.000 1.027 79 N CA 0.930 53.903 53.050 -0.128 0.000 0.849 79 N CB -0.498 37.911 38.487 -0.129 0.000 1.002 79 N HN 0.154 nan 8.380 nan 0.000 0.425 80 Y N 0.724 120.876 120.300 -0.246 0.000 2.165 80 Y HA -0.134 4.419 4.550 0.006 0.000 0.286 80 Y C 2.144 177.902 175.900 -0.236 0.000 1.155 80 Y CA 1.490 59.432 58.100 -0.262 0.000 1.164 80 Y CB -0.559 37.737 38.460 -0.274 0.000 0.978 80 Y HN -0.042 nan 8.280 nan 0.000 0.513 81 V N 0.678 120.437 119.914 -0.257 0.000 2.407 81 V HA -0.317 3.808 4.120 0.009 0.000 0.248 81 V C 2.281 178.168 176.094 -0.346 0.000 1.055 81 V CA 2.311 64.400 62.300 -0.352 0.000 1.049 81 V CB -0.545 31.122 31.823 -0.260 0.000 0.662 81 V HN 0.359 nan 8.190 nan 0.000 0.455 82 K N -0.659 119.578 120.400 -0.270 0.000 2.097 82 K HA -0.075 4.251 4.320 0.009 0.000 0.205 82 K C 2.152 178.584 176.600 -0.280 0.000 1.050 82 K CA 1.395 57.546 56.287 -0.226 0.000 0.938 82 K CB -0.228 32.167 32.500 -0.175 0.000 0.718 82 K HN 0.390 nan 8.250 nan 0.000 0.442 83 M N 0.770 120.136 119.600 -0.389 0.000 2.279 83 M HA -0.120 4.365 4.480 0.009 0.000 0.264 83 M C 1.928 177.862 176.300 -0.609 0.000 1.062 83 M CA 1.405 56.376 55.300 -0.549 0.000 1.099 83 M CB -0.280 31.902 32.600 -0.697 0.000 1.394 83 M HN 0.224 nan 8.290 nan 0.000 0.426 84 I N -3.205 117.068 120.570 -0.496 0.000 3.875 84 I HA 0.048 4.223 4.170 0.009 0.000 0.329 84 I C 1.544 177.656 176.117 -0.008 0.000 1.295 84 I CA -0.117 61.035 61.300 -0.247 0.000 1.129 84 I CB -0.236 37.602 38.000 -0.270 0.000 1.008 84 I HN 0.084 nan 8.210 nan 0.000 0.413 85 Q N 1.656 121.434 119.800 -0.037 0.000 2.170 85 Q HA -0.155 4.190 4.340 0.009 0.000 0.203 85 Q C 0.912 176.938 176.000 0.042 0.000 0.976 85 Q CA 1.513 57.362 55.803 0.077 0.000 0.858 85 Q CB -0.224 28.518 28.738 0.006 0.000 0.907 85 Q HN 0.611 nan 8.270 nan 0.000 0.433 86 D N -0.300 120.097 120.400 -0.006 0.000 2.339 86 D HA 0.051 4.696 4.640 0.009 0.000 0.217 86 D C -0.020 176.284 176.300 0.007 0.000 1.050 86 D CA -0.059 53.939 54.000 -0.004 0.000 0.856 86 D CB 0.496 41.290 40.800 -0.011 0.000 0.922 86 D HN -0.069 nan 8.370 nan 0.000 0.518 87 V N 1.393 121.318 119.914 0.018 0.000 2.788 87 V HA 0.126 4.251 4.120 0.009 0.000 0.307 87 V C 0.884 176.961 176.094 -0.029 0.000 1.069 87 V CA 0.325 62.636 62.300 0.018 0.000 1.173 87 V CB 0.974 32.812 31.823 0.025 0.000 0.925 87 V HN 0.248 nan 8.190 nan 0.000 0.492 88 S N 4.141 119.828 115.700 -0.022 0.000 2.720 88 S HA 0.579 5.054 4.470 0.009 0.000 0.287 88 S C -2.438 172.148 174.600 -0.022 0.000 1.168 88 S CA -1.318 56.864 58.200 -0.031 0.000 0.832 88 S CB 1.925 65.115 63.200 -0.016 0.000 1.166 88 S HN 0.352 nan 8.310 nan 0.000 0.493 89 P HA 0.075 nan 4.420 nan 0.000 0.219 89 P C 1.336 178.640 177.300 0.008 0.000 1.146 89 P CA 1.748 64.848 63.100 0.000 0.000 0.808 89 P CB -0.228 31.478 31.700 0.010 0.000 0.779 90 A N -0.408 122.417 122.820 0.008 0.000 2.121 90 A HA -0.156 4.169 4.320 0.009 0.000 0.218 90 A C 1.665 179.261 177.584 0.020 0.000 1.154 90 A CA 1.475 53.522 52.037 0.017 0.000 0.679 90 A CB -0.942 18.068 19.000 0.017 0.000 0.795 90 A HN 0.096 nan 8.150 nan 0.000 0.458 91 D N -0.416 119.986 120.400 0.005 0.000 2.349 91 D HA 0.108 4.753 4.640 0.009 0.000 0.215 91 D C 0.292 176.572 176.300 -0.033 0.000 1.016 91 D CA 0.152 54.144 54.000 -0.014 0.000 0.870 91 D CB 0.095 40.876 40.800 -0.033 0.000 0.917 91 D HN 0.162 nan 8.370 nan 0.000 0.524 92 V N 1.859 121.774 119.914 0.001 0.000 2.599 92 V HA -0.104 4.021 4.120 0.009 0.000 0.300 92 V C 0.698 176.864 176.094 0.121 0.000 1.034 92 V CA -0.107 62.208 62.300 0.025 0.000 1.115 92 V CB -0.228 31.616 31.823 0.034 0.000 0.934 92 V HN 0.146 nan 8.190 nan 0.000 0.485 93 Y N 6.026 126.359 120.300 0.055 0.000 2.550 93 Y HA 0.075 4.630 4.550 0.007 0.000 0.343 93 Y C -1.246 174.688 175.900 0.057 0.000 1.245 93 Y CA -1.764 56.372 58.100 0.060 0.000 1.462 93 Y CB 0.740 39.257 38.460 0.096 0.000 1.340 93 Y HN 0.477 nan 8.280 nan 0.000 0.604 94 P HA -0.071 nan 4.420 nan 0.000 0.265 94 P C 0.601 177.956 177.300 0.091 0.000 1.193 94 P CA 1.329 64.479 63.100 0.084 0.000 0.765 94 P CB 0.838 32.543 31.700 0.008 0.000 0.823 95 G N 3.110 111.954 108.800 0.073 0.000 2.304 95 G HA2 -0.320 3.645 3.960 0.009 0.000 0.252 95 G HA3 -0.320 3.645 3.960 0.009 0.000 0.252 95 G C 1.029 176.006 174.900 0.129 0.000 1.014 95 G CA 0.257 45.411 45.100 0.090 0.000 0.619 95 G HN 0.446 nan 8.290 nan 0.000 0.525 96 I N 0.460 121.128 120.570 0.163 0.000 2.179 96 I HA -0.072 4.103 4.170 0.009 0.000 0.242 96 I C 2.741 178.862 176.117 0.007 0.000 1.088 96 I CA 1.933 63.331 61.300 0.163 0.000 1.357 96 I CB -1.208 36.919 38.000 0.213 0.000 1.051 96 I HN 0.352 nan 8.210 nan 0.000 0.409 97 L N 0.837 122.035 121.223 -0.043 0.000 2.046 97 L HA -0.223 4.122 4.340 0.009 0.000 0.208 97 L C 2.615 179.372 176.870 -0.188 0.000 1.077 97 L CA 1.850 56.580 54.840 -0.184 0.000 0.747 97 L CB -0.908 41.083 42.059 -0.114 0.000 0.896 97 L HN 0.290 nan 8.230 nan 0.000 0.432 98 Q N -1.085 118.676 119.800 -0.065 0.000 2.124 98 Q HA -0.232 4.113 4.340 0.009 0.000 0.202 98 Q C 2.257 178.245 176.000 -0.020 0.000 0.977 98 Q CA 1.908 57.692 55.803 -0.033 0.000 0.850 98 Q CB -0.230 28.513 28.738 0.009 0.000 0.901 98 Q HN 0.521 nan 8.270 nan 0.000 0.429 99 L N 0.735 121.969 121.223 0.019 0.000 2.012 99 L HA -0.187 4.159 4.340 0.009 0.000 0.210 99 L C 2.059 178.938 176.870 0.015 0.000 1.073 99 L CA 1.639 56.522 54.840 0.072 0.000 0.748 99 L CB -0.579 41.584 42.059 0.173 0.000 0.891 99 L HN 0.282 nan 8.230 nan 0.000 0.431 100 L N -0.709 120.439 121.223 -0.125 0.000 2.042 100 L HA -0.254 4.091 4.340 0.009 0.000 0.210 100 L C 2.608 179.393 176.870 -0.142 0.000 1.076 100 L CA 1.673 56.356 54.840 -0.263 0.000 0.749 100 L CB -0.634 41.029 42.059 -0.660 0.000 0.893 100 L HN 0.253 nan 8.230 nan 0.000 0.432 101 K N -0.236 120.071 120.400 -0.155 0.000 2.057 101 K HA -0.163 4.162 4.320 0.009 0.000 0.207 101 K C 1.757 178.380 176.600 0.038 0.000 1.049 101 K CA 1.493 57.796 56.287 0.028 0.000 0.931 101 K CB -0.169 32.346 32.500 0.025 0.000 0.714 101 K HN 0.249 nan 8.250 nan 0.000 0.440 102 D N 0.998 121.410 120.400 0.020 0.000 2.117 102 D HA -0.116 4.529 4.640 0.009 0.000 0.198 102 D C 1.938 178.257 176.300 0.031 0.000 0.982 102 D CA 0.940 54.958 54.000 0.030 0.000 0.828 102 D CB -0.151 40.674 40.800 0.042 0.000 0.967 102 D HN 0.111 nan 8.370 nan 0.000 0.464 103 L N 0.434 121.682 121.223 0.042 0.000 2.046 103 L HA -0.124 4.221 4.340 0.009 0.000 0.208 103 L C 2.607 179.490 176.870 0.021 0.000 1.077 103 L CA 1.111 55.977 54.840 0.045 0.000 0.747 103 L CB -0.265 41.843 42.059 0.081 0.000 0.896 103 L HN -0.041 nan 8.230 nan 0.000 0.432 104 R N -0.577 119.942 120.500 0.033 0.000 2.096 104 R HA -0.102 4.243 4.340 0.009 0.000 0.235 104 R C 2.459 178.767 176.300 0.014 0.000 1.127 104 R CA 1.478 57.596 56.100 0.030 0.000 0.968 104 R CB -0.405 29.936 30.300 0.069 0.000 0.861 104 R HN 0.264 nan 8.270 nan 0.000 0.440 105 S N 0.990 116.701 115.700 0.019 0.000 2.399 105 S HA -0.044 4.431 4.470 0.009 0.000 0.231 105 S C 1.289 175.881 174.600 -0.014 0.000 1.022 105 S CA 0.941 59.145 58.200 0.006 0.000 0.983 105 S CB -0.114 63.093 63.200 0.012 0.000 0.803 105 S HN 0.366 nan 8.310 nan 0.000 0.480 106 N N 0.837 119.522 118.700 -0.024 0.000 2.314 106 N HA 0.110 4.856 4.740 0.009 0.000 0.200 106 N C -0.434 175.033 175.510 -0.071 0.000 1.135 106 N CA 0.128 53.144 53.050 -0.056 0.000 0.835 106 N CB 0.244 38.684 38.487 -0.078 0.000 0.989 106 N HN 0.356 nan 8.380 nan 0.000 0.478 107 K N 0.353 120.726 120.400 -0.046 0.000 3.069 107 K HA -0.167 4.158 4.320 0.009 0.000 0.267 107 K C -0.510 176.057 176.600 -0.055 0.000 1.082 107 K CA 0.565 56.825 56.287 -0.045 0.000 0.782 107 K CB -1.585 30.885 32.500 -0.050 0.000 1.230 107 K HN 0.297 nan 8.250 nan 0.000 0.488 108 I N 1.942 122.482 120.570 -0.050 0.000 2.331 108 I HA 0.104 4.279 4.170 0.009 0.000 0.292 108 I C 0.802 176.925 176.117 0.011 0.000 0.998 108 I CA -0.807 60.470 61.300 -0.037 0.000 1.267 108 I CB 0.888 38.870 38.000 -0.029 0.000 1.386 108 I HN -0.090 nan 8.210 nan 0.000 0.476 109 K N 6.703 127.114 120.400 0.019 0.000 2.414 109 K HA 0.372 4.697 4.320 0.009 0.000 0.272 109 K C -0.453 176.181 176.600 0.057 0.000 0.993 109 K CA 0.113 56.418 56.287 0.030 0.000 0.964 109 K CB 0.856 33.376 32.500 0.033 0.000 0.925 109 K HN 0.499 nan 8.250 nan 0.000 0.487 110 I N 1.517 122.100 120.570 0.022 0.000 2.418 110 I HA 0.339 4.514 4.170 0.009 0.000 0.287 110 I C -0.429 175.719 176.117 0.052 0.000 1.008 110 I CA -0.665 60.624 61.300 -0.018 0.000 1.104 110 I CB 1.930 39.738 38.000 -0.320 0.000 1.264 110 I HN 0.520 nan 8.210 nan 0.000 0.438 111 A N 6.098 129.058 122.820 0.234 0.000 2.435 111 A HA 0.803 5.129 4.320 0.009 0.000 0.304 111 A C -1.520 176.363 177.584 0.499 0.000 1.064 111 A CA -0.549 51.693 52.037 0.342 0.000 0.727 111 A CB 1.766 20.896 19.000 0.216 0.000 1.284 111 A HN 0.591 nan 8.150 nan 0.000 0.415 112 L N 1.852 123.337 121.223 0.436 0.000 2.275 112 L HA 0.689 5.034 4.340 0.009 0.000 0.288 112 L C 0.473 177.388 176.870 0.075 0.000 1.046 112 L CA 0.358 55.355 54.840 0.262 0.000 0.805 112 L CB 1.450 43.473 42.059 -0.060 0.000 1.193 112 L HN 0.879 nan 8.230 nan 0.000 0.426 113 A N 3.525 126.339 122.820 -0.010 0.000 3.201 113 A HA 0.501 4.826 4.320 0.009 0.000 0.312 113 A C -0.092 177.314 177.584 -0.297 0.000 1.011 113 A CA -0.281 51.568 52.037 -0.313 0.000 0.987 113 A CB 0.051 18.558 19.000 -0.821 0.000 1.060 113 A HN 0.595 nan 8.150 nan 0.000 0.505 114 S N 0.062 115.691 115.700 -0.118 0.000 2.541 114 S HA 0.578 5.054 4.470 0.009 0.000 0.283 114 S C 1.108 175.674 174.600 -0.056 0.000 1.196 114 S CA 0.197 58.366 58.200 -0.052 0.000 1.062 114 S CB 1.359 64.563 63.200 0.007 0.000 1.009 114 S HN 1.076 nan 8.310 nan 0.000 0.502 115 A N 3.288 126.087 122.820 -0.034 0.000 2.208 115 A HA 0.283 4.609 4.320 0.009 0.000 0.209 115 A C 1.119 178.702 177.584 -0.001 0.000 1.161 115 A CA 0.119 52.142 52.037 -0.024 0.000 0.782 115 A CB -0.346 18.642 19.000 -0.020 0.000 0.816 115 A HN 0.719 nan 8.150 nan 0.000 0.477 116 S N -0.087 115.625 115.700 0.020 0.000 2.499 116 S HA 0.244 4.719 4.470 0.009 0.000 0.275 116 S C 0.846 175.489 174.600 0.071 0.000 1.257 116 S CA -0.466 57.771 58.200 0.062 0.000 1.050 116 S CB 0.528 63.814 63.200 0.144 0.000 0.937 116 S HN 0.442 nan 8.310 nan 0.000 0.490 117 K N 3.452 123.896 120.400 0.073 0.000 2.439 117 K HA 0.076 4.401 4.320 0.009 0.000 0.197 117 K C 0.835 177.488 176.600 0.088 0.000 1.041 117 K CA 0.423 56.749 56.287 0.064 0.000 0.970 117 K CB 0.022 32.553 32.500 0.051 0.000 0.773 117 K HN 0.519 nan 8.250 nan 0.000 0.479 118 N N 0.388 119.173 118.700 0.142 0.000 2.336 118 N HA -0.006 4.739 4.740 0.009 0.000 0.189 118 N C 1.478 177.115 175.510 0.211 0.000 1.113 118 N CA 0.241 53.407 53.050 0.192 0.000 0.858 118 N CB 0.641 39.308 38.487 0.300 0.000 0.970 118 N HN 0.242 nan 8.380 nan 0.000 0.471 119 G N 2.711 111.592 108.800 0.136 0.000 2.459 119 G HA2 -0.196 3.769 3.960 0.009 0.000 0.217 119 G HA3 -0.196 3.769 3.960 0.009 0.000 0.217 119 G C -0.731 174.184 174.900 0.025 0.000 1.183 119 G CA 0.636 45.779 45.100 0.070 0.000 0.776 119 G HN 0.294 nan 8.290 nan 0.000 0.552 120 P HA -0.131 nan 4.420 nan 0.000 0.216 120 P C 1.611 178.935 177.300 0.039 0.000 1.153 120 P CA 0.785 63.884 63.100 -0.002 0.000 0.858 120 P CB -0.146 31.569 31.700 0.024 0.000 0.789 121 F N -0.021 119.912 119.950 -0.027 0.000 2.126 121 F HA -0.178 4.354 4.527 0.008 0.000 0.299 121 F C 1.968 177.751 175.800 -0.029 0.000 1.096 121 F CA 1.495 59.480 58.000 -0.024 0.000 1.255 121 F CB -0.882 38.109 39.000 -0.015 0.000 0.997 121 F HN -0.242 nan 8.300 nan 0.000 0.479 122 L N -0.299 120.954 121.223 0.049 0.000 2.056 122 L HA -0.231 4.114 4.340 0.009 0.000 0.207 122 L C 2.477 179.269 176.870 -0.130 0.000 1.078 122 L CA 1.055 55.864 54.840 -0.051 0.000 0.749 122 L CB -0.680 41.425 42.059 0.077 0.000 0.901 122 L HN 0.229 nan 8.230 nan 0.000 0.433 123 L N -0.767 120.381 121.223 -0.125 0.000 2.083 123 L HA -0.196 4.150 4.340 0.009 0.000 0.209 123 L C 2.700 179.497 176.870 -0.122 0.000 1.083 123 L CA 1.047 55.803 54.840 -0.140 0.000 0.752 123 L CB -0.543 41.374 42.059 -0.236 0.000 0.899 123 L HN 0.302 nan 8.230 nan 0.000 0.433 124 E N -0.014 120.085 120.200 -0.169 0.000 2.072 124 E HA -0.157 4.198 4.350 0.009 0.000 0.191 124 E C 2.329 178.797 176.600 -0.219 0.000 0.985 124 E CA 0.734 57.028 56.400 -0.176 0.000 0.801 124 E CB -0.131 29.448 29.700 -0.201 0.000 0.750 124 E HN 0.328 nan 8.360 nan 0.000 0.452 125 R N 0.188 120.482 120.500 -0.343 0.000 2.105 125 R HA -0.025 4.320 4.340 0.009 0.000 0.239 125 R C 2.094 178.304 176.300 -0.149 0.000 1.135 125 R CA 1.030 56.948 56.100 -0.304 0.000 0.967 125 R CB -0.449 29.634 30.300 -0.361 0.000 0.861 125 R HN 0.290 nan 8.270 nan 0.000 0.442 126 M N 0.441 119.976 119.600 -0.108 0.000 2.494 126 M HA 0.084 4.569 4.480 0.009 0.000 0.232 126 M C -0.421 175.879 176.300 -0.000 0.000 1.137 126 M CA -0.097 55.176 55.300 -0.044 0.000 1.012 126 M CB 0.073 32.655 32.600 -0.030 0.000 1.567 126 M HN -0.025 nan 8.290 nan 0.000 0.486 127 N N 1.014 119.708 118.700 -0.010 0.000 2.738 127 N HA -0.169 4.576 4.740 0.009 0.000 0.249 127 N C -0.054 175.535 175.510 0.132 0.000 1.047 127 N CA 0.660 53.731 53.050 0.035 0.000 0.707 127 N CB -1.582 36.928 38.487 0.039 0.000 0.937 127 N HN 0.439 nan 8.380 nan 0.000 0.545 128 L N -1.902 119.404 121.223 0.139 0.000 2.781 128 L HA 0.117 4.462 4.340 0.009 0.000 0.245 128 L C 1.725 178.803 176.870 0.347 0.000 1.118 128 L CA 0.196 55.226 54.840 0.317 0.000 0.918 128 L CB 0.110 42.311 42.059 0.237 0.000 1.246 128 L HN 0.106 nan 8.230 nan 0.000 0.526 129 T N 0.548 115.184 114.554 0.136 0.000 2.685 129 T HA -0.212 4.143 4.350 0.009 0.000 0.268 129 T C 1.875 176.661 174.700 0.144 0.000 1.034 129 T CA 1.868 64.025 62.100 0.096 0.000 1.149 129 T CB -0.445 68.424 68.868 0.002 0.000 0.860 129 T HN 0.552 nan 8.240 nan 0.000 0.449 130 G N -0.542 108.272 108.800 0.023 0.000 2.498 130 G HA2 -0.174 3.791 3.960 0.009 0.000 0.219 130 G HA3 -0.174 3.791 3.960 0.009 0.000 0.219 130 G C 1.058 175.845 174.900 -0.188 0.000 1.119 130 G CA 0.333 45.361 45.100 -0.121 0.000 0.766 130 G HN 0.558 nan 8.290 nan 0.000 0.552 131 Y N -0.902 119.440 120.300 0.070 0.000 2.519 131 Y HA 0.310 4.865 4.550 0.009 0.000 0.287 131 Y C 0.513 176.297 175.900 -0.192 0.000 1.128 131 Y CA -0.519 57.536 58.100 -0.074 0.000 1.282 131 Y CB 0.119 38.476 38.460 -0.171 0.000 1.027 131 Y HN 0.004 nan 8.280 nan 0.000 0.551 132 F N 1.088 121.068 119.950 0.050 0.000 2.420 132 F HA 0.115 4.647 4.527 0.009 0.000 0.352 132 F C 1.123 176.932 175.800 0.014 0.000 1.108 132 F CA -0.793 57.219 58.000 0.020 0.000 1.162 132 F CB 0.682 39.683 39.000 0.000 0.000 1.118 132 F HN 0.039 nan 8.300 nan 0.000 0.510 133 D N 2.093 122.558 120.400 0.108 0.000 2.289 133 D HA 0.181 4.826 4.640 0.009 0.000 0.207 133 D C 0.433 176.796 176.300 0.106 0.000 0.966 133 D CA 0.730 54.777 54.000 0.078 0.000 0.868 133 D CB 0.434 41.258 40.800 0.039 0.000 0.943 133 D HN 0.456 nan 8.370 nan 0.000 0.514 134 A N 0.089 123.013 122.820 0.173 0.000 2.605 134 A HA 0.604 4.930 4.320 0.009 0.000 0.294 134 A C -1.597 176.093 177.584 0.177 0.000 1.062 134 A CA -0.609 51.513 52.037 0.142 0.000 0.682 134 A CB 1.145 20.206 19.000 0.101 0.000 1.278 134 A HN 0.011 nan 8.150 nan 0.000 0.410 135 I N 1.655 122.281 120.570 0.094 0.000 2.439 135 I HA 0.492 4.668 4.170 0.009 0.000 0.283 135 I C 0.549 176.686 176.117 0.033 0.000 1.023 135 I CA -0.556 60.769 61.300 0.041 0.000 1.100 135 I CB 1.829 39.815 38.000 -0.023 0.000 1.238 135 I HN 0.835 nan 8.210 nan 0.000 0.445 136 A N 4.961 127.798 122.820 0.028 0.000 2.396 136 A HA 0.121 4.447 4.320 0.009 0.000 0.279 136 A C -0.007 177.576 177.584 -0.002 0.000 1.165 136 A CA -0.200 51.847 52.037 0.016 0.000 0.824 136 A CB 0.058 19.055 19.000 -0.005 0.000 1.100 136 A HN 0.693 nan 8.150 nan 0.000 0.516 137 D N 4.675 125.081 120.400 0.009 0.000 2.358 137 D HA 0.108 4.754 4.640 0.009 0.000 0.258 137 D C -1.192 175.109 176.300 0.001 0.000 1.223 137 D CA -1.525 52.479 54.000 0.007 0.000 0.886 137 D CB 1.161 41.970 40.800 0.016 0.000 1.120 137 D HN 0.313 nan 8.370 nan 0.000 0.482 138 P HA -0.082 nan 4.420 nan 0.000 0.225 138 P C 0.738 178.042 177.300 0.007 0.000 1.148 138 P CA 0.479 63.575 63.100 -0.006 0.000 0.779 138 P CB 0.291 31.988 31.700 -0.006 0.000 0.780 139 A N 0.176 123.004 122.820 0.013 0.000 2.169 139 A HA -0.026 4.300 4.320 0.009 0.000 0.212 139 A C 2.040 179.633 177.584 0.015 0.000 1.153 139 A CA 0.568 52.616 52.037 0.018 0.000 0.756 139 A CB -0.597 18.416 19.000 0.021 0.000 0.813 139 A HN 0.160 nan 8.150 nan 0.000 0.471 140 E N 0.253 120.461 120.200 0.013 0.000 2.250 140 E HA 0.033 4.388 4.350 0.009 0.000 0.192 140 E C 0.662 177.268 176.600 0.009 0.000 0.986 140 E CA 0.520 56.927 56.400 0.013 0.000 0.849 140 E CB -0.148 29.561 29.700 0.016 0.000 0.797 140 E HN 0.558 nan 8.360 nan 0.000 0.482 141 V N -0.786 119.132 119.914 0.007 0.000 2.811 141 V HA 0.260 4.386 4.120 0.009 0.000 0.302 141 V C 1.087 177.186 176.094 0.008 0.000 1.063 141 V CA 0.226 62.530 62.300 0.006 0.000 1.088 141 V CB 1.385 33.211 31.823 0.005 0.000 0.982 141 V HN 0.058 nan 8.190 nan 0.000 0.485 142 A N 2.945 125.770 122.820 0.008 0.000 2.067 142 A HA 0.658 4.983 4.320 0.009 0.000 0.217 142 A C 1.267 178.857 177.584 0.011 0.000 1.156 142 A CA 0.924 52.965 52.037 0.008 0.000 0.683 142 A CB -0.301 18.702 19.000 0.005 0.000 0.808 142 A HN 1.890 nan 8.150 nan 0.000 0.455 143 A N 0.081 122.909 122.820 0.013 0.000 2.398 143 A HA 0.621 4.946 4.320 0.009 0.000 0.301 143 A C 0.102 177.698 177.584 0.021 0.000 1.041 143 A CA 0.077 52.124 52.037 0.017 0.000 0.711 143 A CB 0.951 19.962 19.000 0.018 0.000 1.240 143 A HN 0.688 nan 8.150 nan 0.000 0.420 144 S N 1.907 117.619 115.700 0.020 0.000 2.693 144 S HA 0.555 5.030 4.470 0.009 0.000 0.276 144 S C -0.022 174.597 174.600 0.032 0.000 1.192 144 S CA -0.783 57.429 58.200 0.021 0.000 0.994 144 S CB 0.460 63.669 63.200 0.016 0.000 1.012 144 S HN 0.653 nan 8.310 nan 0.000 0.550 145 K N 1.936 122.361 120.400 0.042 0.000 2.561 145 K HA 0.064 4.389 4.320 0.009 0.000 0.280 145 K C -1.590 175.030 176.600 0.033 0.000 0.975 145 K CA -0.820 55.506 56.287 0.065 0.000 1.024 145 K CB 0.006 32.557 32.500 0.086 0.000 0.883 145 K HN 0.510 nan 8.250 nan 0.000 0.496 146 P HA -0.092 nan 4.420 nan 0.000 0.239 146 P C -0.231 177.103 177.300 0.057 0.000 1.184 146 P CA 0.478 63.604 63.100 0.044 0.000 0.760 146 P CB 0.152 31.861 31.700 0.015 0.000 0.884 147 A N 2.513 125.365 122.820 0.054 0.000 2.498 147 A HA 0.218 4.544 4.320 0.009 0.000 0.239 147 A C -0.934 176.710 177.584 0.100 0.000 1.068 147 A CA -1.047 51.025 52.037 0.057 0.000 0.766 147 A CB -0.327 18.698 19.000 0.042 0.000 1.003 147 A HN 0.073 nan 8.150 nan 0.000 0.497 148 P HA -0.063 nan 4.420 nan 0.000 0.236 148 P C 0.122 177.522 177.300 0.167 0.000 1.177 148 P CA 0.809 64.004 63.100 0.158 0.000 0.773 148 P CB 0.087 31.846 31.700 0.098 0.000 0.878 149 D N 0.824 121.282 120.400 0.098 0.000 2.192 149 D HA -0.229 4.417 4.640 0.009 0.000 0.189 149 D C 1.804 178.138 176.300 0.056 0.000 1.007 149 D CA 1.183 55.222 54.000 0.065 0.000 0.859 149 D CB -1.100 39.721 40.800 0.036 0.000 0.936 149 D HN 0.151 nan 8.370 nan 0.000 0.447 150 I N -0.652 119.932 120.570 0.023 0.000 2.286 150 I HA -0.199 3.977 4.170 0.009 0.000 0.248 150 I C 1.732 177.767 176.117 -0.137 0.000 1.115 150 I CA 1.194 62.441 61.300 -0.087 0.000 1.392 150 I CB -0.183 37.702 38.000 -0.193 0.000 1.065 150 I HN -0.043 nan 8.210 nan 0.000 0.418 151 F N -0.105 119.875 119.950 0.051 0.000 2.234 151 F HA -0.058 4.473 4.527 0.008 0.000 0.296 151 F C 2.298 178.137 175.800 0.064 0.000 1.089 151 F CA 1.179 59.213 58.000 0.057 0.000 1.343 151 F CB -0.408 38.617 39.000 0.041 0.000 1.040 151 F HN -0.027 nan 8.300 nan 0.000 0.498 152 I N -0.278 120.422 120.570 0.217 0.000 2.226 152 I HA -0.294 3.882 4.170 0.009 0.000 0.245 152 I C 2.601 178.801 176.117 0.137 0.000 1.100 152 I CA 1.166 62.557 61.300 0.152 0.000 1.374 152 I CB -0.650 37.412 38.000 0.103 0.000 1.057 152 I HN 0.097 nan 8.210 nan 0.000 0.413 153 A N 0.684 123.565 122.820 0.101 0.000 1.898 153 A HA -0.089 4.237 4.320 0.009 0.000 0.216 153 A C 2.547 180.210 177.584 0.131 0.000 1.181 153 A CA 1.613 53.712 52.037 0.103 0.000 0.620 153 A CB -0.728 18.303 19.000 0.051 0.000 0.819 153 A HN 0.409 nan 8.150 nan 0.000 0.442 154 A N 0.012 122.888 122.820 0.093 0.000 1.902 154 A HA 0.149 4.474 4.320 0.009 0.000 0.217 154 A C 2.512 180.176 177.584 0.133 0.000 1.181 154 A CA 2.136 54.233 52.037 0.101 0.000 0.623 154 A CB -1.040 18.003 19.000 0.072 0.000 0.818 154 A HN 1.022 nan 8.150 nan 0.000 0.443 155 A N -1.220 121.694 122.820 0.156 0.000 1.877 155 A HA -0.232 4.093 4.320 0.009 0.000 0.216 155 A C 2.161 179.823 177.584 0.130 0.000 1.186 155 A CA 1.765 53.888 52.037 0.144 0.000 0.620 155 A CB -1.025 18.067 19.000 0.154 0.000 0.822 155 A HN 0.767 nan 8.150 nan 0.000 0.443 156 H N 0.085 119.196 119.070 0.068 0.000 2.387 156 H HA -0.068 4.493 4.556 0.009 0.000 0.299 156 H C 2.158 177.516 175.328 0.050 0.000 1.090 156 H CA 1.558 57.638 56.048 0.054 0.000 1.332 156 H CB -0.145 29.646 29.762 0.048 0.000 1.386 156 H HN 0.405 nan 8.280 nan 0.000 0.516 157 A N 0.856 123.703 122.820 0.045 0.000 2.070 157 A HA -0.096 4.229 4.320 0.009 0.000 0.220 157 A C 2.292 179.854 177.584 -0.038 0.000 1.159 157 A CA 1.694 53.730 52.037 -0.001 0.000 0.656 157 A CB -0.536 18.510 19.000 0.076 0.000 0.800 157 A HN 0.393 nan 8.150 nan 0.000 0.453 158 V N -4.552 115.353 119.914 -0.015 0.000 3.319 158 V HA 0.574 4.700 4.120 0.009 0.000 0.317 158 V C 1.075 177.149 176.094 -0.033 0.000 1.411 158 V CA 0.326 62.621 62.300 -0.007 0.000 1.112 158 V CB -0.837 31.008 31.823 0.037 0.000 1.031 158 V HN 1.382 nan 8.190 nan 0.000 0.448 159 G N 0.428 109.176 108.800 -0.087 0.000 2.221 159 G HA2 -0.179 3.786 3.960 0.009 0.000 0.265 159 G HA3 -0.179 3.786 3.960 0.009 0.000 0.265 159 G C -0.113 174.778 174.900 -0.015 0.000 1.041 159 G CA 0.416 45.469 45.100 -0.078 0.000 0.807 159 G HN 1.005 nan 8.290 nan 0.000 0.502 160 V N -0.256 119.669 119.914 0.017 0.000 2.656 160 V HA 0.835 4.961 4.120 0.009 0.000 0.307 160 V C 0.681 176.821 176.094 0.076 0.000 1.051 160 V CA -0.639 61.688 62.300 0.045 0.000 0.893 160 V CB 1.853 33.704 31.823 0.047 0.000 0.999 160 V HN 1.183 nan 8.190 nan 0.000 0.426 161 A N 5.291 128.160 122.820 0.082 0.000 2.425 161 A HA 0.523 4.848 4.320 0.009 0.000 0.249 161 A C -1.591 176.060 177.584 0.111 0.000 1.084 161 A CA -0.935 51.161 52.037 0.098 0.000 0.781 161 A CB 0.140 19.194 19.000 0.090 0.000 1.019 161 A HN 0.718 nan 8.150 nan 0.000 0.490 162 P HA -0.180 nan 4.420 nan 0.000 0.216 162 P C 1.659 179.035 177.300 0.126 0.000 1.150 162 P CA 2.025 65.195 63.100 0.117 0.000 0.837 162 P CB 0.069 31.832 31.700 0.105 0.000 0.786 163 S N -0.831 114.943 115.700 0.123 0.000 2.500 163 S HA -0.124 4.351 4.470 0.009 0.000 0.239 163 S C 1.291 176.062 174.600 0.284 0.000 0.989 163 S CA 0.966 59.254 58.200 0.148 0.000 0.951 163 S CB -0.924 62.338 63.200 0.102 0.000 0.759 163 S HN 0.283 nan 8.310 nan 0.000 0.523 164 E N 0.829 121.183 120.200 0.255 0.000 2.569 164 E HA 0.306 4.661 4.350 0.009 0.000 0.205 164 E C -0.631 176.058 176.600 0.149 0.000 1.006 164 E CA -0.263 56.308 56.400 0.285 0.000 0.985 164 E CB 0.787 30.580 29.700 0.156 0.000 1.060 164 E HN 0.362 nan 8.360 nan 0.000 0.460 165 S N 0.521 116.331 115.700 0.183 0.000 2.600 165 S HA 0.542 5.017 4.470 0.009 0.000 0.300 165 S C -0.295 174.329 174.600 0.039 0.000 1.087 165 S CA -0.625 57.612 58.200 0.061 0.000 0.965 165 S CB 1.794 65.043 63.200 0.081 0.000 1.089 165 S HN 0.085 nan 8.310 nan 0.000 0.496 166 I N 1.437 121.906 120.570 -0.167 0.000 2.474 166 I HA 0.551 4.726 4.170 0.009 0.000 0.294 166 I C 0.431 176.415 176.117 -0.221 0.000 1.005 166 I CA -0.541 60.616 61.300 -0.237 0.000 1.113 166 I CB 1.858 39.515 38.000 -0.572 0.000 1.289 166 I HN 0.732 nan 8.210 nan 0.000 0.436 167 G N 6.751 115.426 108.800 -0.207 0.000 2.415 167 G HA2 0.693 4.659 3.960 0.009 0.000 0.327 167 G HA3 0.693 4.659 3.960 0.009 0.000 0.327 167 G C -0.976 173.787 174.900 -0.227 0.000 1.182 167 G CA -0.501 44.480 45.100 -0.199 0.000 0.924 167 G HN 0.419 nan 8.290 nan 0.000 0.470 168 L N 2.171 123.263 121.223 -0.218 0.000 2.305 168 L HA 0.601 4.946 4.340 0.009 0.000 0.284 168 L C -0.288 176.602 176.870 0.033 0.000 1.013 168 L CA -0.694 54.005 54.840 -0.235 0.000 0.819 168 L CB 1.690 43.361 42.059 -0.648 0.000 1.227 168 L HN 0.349 nan 8.230 nan 0.000 0.417 169 E N 2.048 122.314 120.200 0.109 0.000 2.408 169 E HA 0.197 4.552 4.350 0.009 0.000 0.275 169 E C -0.875 175.827 176.600 0.170 0.000 0.935 169 E CA -0.291 56.206 56.400 0.161 0.000 0.775 169 E CB 2.831 32.595 29.700 0.106 0.000 1.277 169 E HN 0.697 nan 8.360 nan 0.000 0.455 170 D N -0.989 119.505 120.400 0.158 0.000 2.500 170 D HA 0.022 4.667 4.640 0.009 0.000 0.217 170 D C 0.115 176.461 176.300 0.076 0.000 1.159 170 D CA -0.066 54.008 54.000 0.124 0.000 0.828 170 D CB 0.432 41.327 40.800 0.157 0.000 1.039 170 D HN 0.173 nan 8.370 nan 0.000 0.512 171 S N -0.895 114.848 115.700 0.071 0.000 2.600 171 S HA 0.335 4.810 4.470 0.009 0.000 0.300 171 S C 0.908 175.517 174.600 0.015 0.000 1.087 171 S CA -0.613 57.608 58.200 0.035 0.000 0.965 171 S CB 2.742 65.966 63.200 0.040 0.000 1.089 171 S HN -0.098 nan 8.310 nan 0.000 0.496 172 Q N 0.926 120.719 119.800 -0.011 0.000 2.050 172 Q HA -0.045 4.300 4.340 0.009 0.000 0.202 172 Q C 2.443 178.434 176.000 -0.014 0.000 0.980 172 Q CA 1.698 57.488 55.803 -0.022 0.000 0.840 172 Q CB -0.571 28.142 28.738 -0.041 0.000 0.898 172 Q HN 0.930 nan 8.270 nan 0.000 0.424 173 A N 0.840 123.654 122.820 -0.011 0.000 1.933 173 A HA -0.115 4.210 4.320 0.009 0.000 0.218 173 A C 2.267 179.878 177.584 0.045 0.000 1.175 173 A CA 1.662 53.702 52.037 0.005 0.000 0.628 173 A CB -1.144 17.853 19.000 -0.004 0.000 0.814 173 A HN 0.487 nan 8.150 nan 0.000 0.444 174 G N -0.212 108.631 108.800 0.073 0.000 2.408 174 G HA2 -0.131 3.834 3.960 0.009 0.000 0.217 174 G HA3 -0.131 3.834 3.960 0.009 0.000 0.217 174 G C 1.512 176.426 174.900 0.024 0.000 1.150 174 G CA 1.003 46.191 45.100 0.147 0.000 0.776 174 G HN 0.466 nan 8.290 nan 0.000 0.542 175 I N 0.133 120.693 120.570 -0.017 0.000 2.286 175 I HA -0.177 3.998 4.170 0.009 0.000 0.248 175 I C 2.823 178.883 176.117 -0.094 0.000 1.115 175 I CA 1.244 62.497 61.300 -0.079 0.000 1.392 175 I CB -0.055 37.918 38.000 -0.046 0.000 1.065 175 I HN 0.183 nan 8.210 nan 0.000 0.418 176 Q N 1.202 120.973 119.800 -0.048 0.000 2.079 176 Q HA -0.144 4.201 4.340 0.009 0.000 0.200 176 Q C 2.163 178.138 176.000 -0.042 0.000 0.974 176 Q CA 2.138 57.916 55.803 -0.041 0.000 0.840 176 Q CB -0.301 28.426 28.738 -0.019 0.000 0.898 176 Q HN 0.485 nan 8.270 nan 0.000 0.430 177 A N 0.097 122.911 122.820 -0.011 0.000 1.933 177 A HA -0.142 4.184 4.320 0.009 0.000 0.218 177 A C 2.118 179.635 177.584 -0.112 0.000 1.175 177 A CA 1.495 53.561 52.037 0.048 0.000 0.628 177 A CB -0.705 18.453 19.000 0.264 0.000 0.814 177 A HN 0.473 nan 8.150 nan 0.000 0.444 178 I N -0.651 119.677 120.570 -0.403 0.000 2.202 178 I HA -0.263 3.912 4.170 0.009 0.000 0.242 178 I C 2.484 178.449 176.117 -0.253 0.000 1.091 178 I CA 1.526 62.474 61.300 -0.586 0.000 1.368 178 I CB -0.332 37.270 38.000 -0.664 0.000 1.058 178 I HN 0.284 nan 8.210 nan 0.000 0.410 179 K N 0.687 120.983 120.400 -0.173 0.000 2.020 179 K HA -0.224 4.101 4.320 0.009 0.000 0.212 179 K C 1.519 178.078 176.600 -0.069 0.000 1.050 179 K CA 1.823 58.047 56.287 -0.105 0.000 0.929 179 K CB -0.258 32.194 32.500 -0.080 0.000 0.714 179 K HN 0.286 nan 8.250 nan 0.000 0.443 180 D N -0.066 120.305 120.400 -0.048 0.000 2.371 180 D HA -0.066 4.579 4.640 0.009 0.000 0.221 180 D C 1.738 178.038 176.300 0.001 0.000 0.986 180 D CA 0.863 54.853 54.000 -0.017 0.000 0.899 180 D CB 0.138 40.937 40.800 -0.001 0.000 0.902 180 D HN 0.237 nan 8.370 nan 0.000 0.530 181 S N -1.169 114.528 115.700 -0.006 0.000 2.486 181 S HA 0.227 4.702 4.470 0.009 0.000 0.220 181 S C 1.800 176.415 174.600 0.025 0.000 1.011 181 S CA 0.879 59.100 58.200 0.035 0.000 0.921 181 S CB 0.702 63.946 63.200 0.073 0.000 0.785 181 S HN 0.252 nan 8.310 nan 0.000 0.517 182 G N 0.800 109.596 108.800 -0.006 0.000 2.218 182 G HA2 -0.036 3.929 3.960 0.009 0.000 0.216 182 G HA3 -0.036 3.929 3.960 0.009 0.000 0.216 182 G C 0.306 175.209 174.900 0.005 0.000 0.994 182 G CA -0.062 45.039 45.100 0.002 0.000 0.637 182 G HN 1.186 nan 8.290 nan 0.000 0.505 183 A N -0.083 122.733 122.820 -0.007 0.000 2.313 183 A HA 0.758 5.083 4.320 0.009 0.000 0.261 183 A C 0.160 177.717 177.584 -0.044 0.000 1.090 183 A CA 0.147 52.188 52.037 0.007 0.000 0.807 183 A CB 0.784 19.772 19.000 -0.020 0.000 1.055 183 A HN 1.383 nan 8.150 nan 0.000 0.492 184 L N 2.643 123.868 121.223 0.003 0.000 2.265 184 L HA 0.481 4.827 4.340 0.009 0.000 0.288 184 L C -2.143 174.666 176.870 -0.102 0.000 1.058 184 L CA -1.682 53.128 54.840 -0.051 0.000 0.809 184 L CB 1.253 43.311 42.059 -0.003 0.000 1.179 184 L HN 0.446 nan 8.230 nan 0.000 0.429 185 P HA 0.342 nan 4.420 nan 0.000 0.288 185 P C -1.102 176.155 177.300 -0.073 0.000 1.267 185 P CA -0.280 62.741 63.100 -0.133 0.000 0.815 185 P CB 1.536 33.151 31.700 -0.142 0.000 0.989 186 I N 2.142 122.690 120.570 -0.037 0.000 2.476 186 I HA 0.351 4.526 4.170 0.009 0.000 0.281 186 I C 0.750 176.969 176.117 0.170 0.000 1.040 186 I CA -0.582 60.766 61.300 0.080 0.000 1.094 186 I CB 1.931 40.015 38.000 0.139 0.000 1.219 186 I HN 0.348 nan 8.210 nan 0.000 0.450 187 G N 4.288 113.162 108.800 0.123 0.000 2.451 187 G HA2 0.529 4.494 3.960 0.009 0.000 0.303 187 G HA3 0.529 4.494 3.960 0.009 0.000 0.303 187 G C -1.074 173.887 174.900 0.102 0.000 1.166 187 G CA -0.429 44.745 45.100 0.123 0.000 0.884 187 G HN 0.335 nan 8.290 nan 0.000 0.514 188 V N 1.040 121.003 119.914 0.082 0.000 2.483 188 V HA 0.897 5.022 4.120 0.009 0.000 0.297 188 V C 0.340 176.412 176.094 -0.037 0.000 1.027 188 V CA 1.008 63.272 62.300 -0.059 0.000 0.855 188 V CB 0.934 32.684 31.823 -0.122 0.000 0.995 188 V HN 1.851 nan 8.190 nan 0.000 0.424 189 G N 6.376 115.128 108.800 -0.081 0.000 2.350 189 G HA2 0.206 4.171 3.960 0.009 0.000 0.276 189 G HA3 0.206 4.171 3.960 0.009 0.000 0.276 189 G C -1.019 173.838 174.900 -0.072 0.000 1.313 189 G CA -0.439 44.624 45.100 -0.061 0.000 0.903 189 G HN 1.135 nan 8.290 nan 0.000 0.490 190 R N 0.039 120.505 120.500 -0.056 0.000 2.486 190 R HA 0.624 4.970 4.340 0.009 0.000 0.286 190 R C -2.045 174.226 176.300 -0.048 0.000 0.999 190 R CA -1.207 54.859 56.100 -0.057 0.000 0.993 190 R CB 1.931 32.202 30.300 -0.049 0.000 1.084 190 R HN 0.175 nan 8.270 nan 0.000 0.487 191 P HA -0.255 nan 4.420 nan 0.000 0.216 191 P C 0.855 178.135 177.300 -0.034 0.000 1.150 191 P CA 1.391 64.467 63.100 -0.041 0.000 0.843 191 P CB 0.102 31.777 31.700 -0.041 0.000 0.787 192 E N -0.678 119.502 120.200 -0.033 0.000 2.204 192 E HA -0.209 4.147 4.350 0.009 0.000 0.195 192 E C 0.934 177.516 176.600 -0.029 0.000 0.990 192 E CA 1.148 57.531 56.400 -0.028 0.000 0.821 192 E CB -0.166 29.518 29.700 -0.026 0.000 0.750 192 E HN 0.232 nan 8.360 nan 0.000 0.477 193 D N -0.294 120.086 120.400 -0.033 0.000 2.338 193 D HA 0.016 4.662 4.640 0.009 0.000 0.224 193 D C 1.804 178.084 176.300 -0.032 0.000 0.967 193 D CA 0.525 54.504 54.000 -0.035 0.000 0.896 193 D CB 0.172 40.949 40.800 -0.039 0.000 1.028 193 D HN 0.253 nan 8.370 nan 0.000 0.493 194 L N -0.103 121.103 121.223 -0.030 0.000 2.616 194 L HA 0.348 4.693 4.340 0.009 0.000 0.229 194 L C 0.995 177.849 176.870 -0.026 0.000 1.110 194 L CA 0.010 54.835 54.840 -0.025 0.000 0.884 194 L CB 0.226 42.274 42.059 -0.019 0.000 1.115 194 L HN 0.023 nan 8.230 nan 0.000 0.481 195 G N 1.537 110.320 108.800 -0.028 0.000 2.612 195 G HA2 -0.178 3.787 3.960 0.009 0.000 0.686 195 G HA3 -0.178 3.787 3.960 0.009 0.000 0.686 195 G C -0.500 174.384 174.900 -0.027 0.000 1.274 195 G CA -0.096 44.988 45.100 -0.027 0.000 0.849 195 G HN 0.292 nan 8.290 nan 0.000 0.595 196 D N -0.900 119.485 120.400 -0.026 0.000 2.535 196 D HA 0.108 4.753 4.640 0.009 0.000 0.229 196 D C 0.920 177.205 176.300 -0.025 0.000 1.238 196 D CA 0.908 54.893 54.000 -0.024 0.000 0.824 196 D CB 0.119 40.905 40.800 -0.023 0.000 1.045 196 D HN 0.530 nan 8.370 nan 0.000 0.500 197 D N 0.929 121.313 120.400 -0.027 0.000 2.346 197 D HA 0.045 4.690 4.640 0.009 0.000 0.206 197 D C 1.286 177.565 176.300 -0.035 0.000 1.001 197 D CA -0.090 53.891 54.000 -0.031 0.000 0.871 197 D CB 0.585 41.365 40.800 -0.033 0.000 0.943 197 D HN 0.515 nan 8.370 nan 0.000 0.518 198 I N -2.590 117.961 120.570 -0.032 0.000 3.206 198 I HA 0.505 4.681 4.170 0.009 0.000 0.313 198 I C -0.537 175.570 176.117 -0.016 0.000 1.103 198 I CA -1.465 59.815 61.300 -0.034 0.000 0.985 198 I CB 2.247 40.223 38.000 -0.040 0.000 1.240 198 I HN -0.394 nan 8.210 nan 0.000 0.464 199 V N 4.081 123.992 119.914 -0.006 0.000 2.508 199 V HA 0.263 4.389 4.120 0.009 0.000 0.281 199 V C 0.163 176.288 176.094 0.052 0.000 1.041 199 V CA 0.077 62.398 62.300 0.036 0.000 1.016 199 V CB 0.457 32.312 31.823 0.053 0.000 0.984 199 V HN 0.342 nan 8.190 nan 0.000 0.478 200 I N 5.872 126.462 120.570 0.034 0.000 2.498 200 I HA 0.491 4.666 4.170 0.009 0.000 0.290 200 I C -0.166 175.906 176.117 -0.076 0.000 1.032 200 I CA -0.539 60.758 61.300 -0.006 0.000 1.073 200 I CB 2.037 40.016 38.000 -0.035 0.000 1.251 200 I HN 0.475 nan 8.210 nan 0.000 0.426 201 V N 4.907 124.732 119.914 -0.149 0.000 2.667 201 V HA 0.612 4.737 4.120 0.009 0.000 0.308 201 V C -1.985 173.899 176.094 -0.350 0.000 1.048 201 V CA -1.537 60.538 62.300 -0.376 0.000 0.928 201 V CB 1.716 33.261 31.823 -0.463 0.000 1.004 201 V HN 0.562 nan 8.190 nan 0.000 0.444 202 P HA 0.027 nan 4.420 nan 0.000 0.222 202 P C -0.134 177.047 177.300 -0.197 0.000 1.153 202 P CA 1.252 64.207 63.100 -0.242 0.000 0.798 202 P CB 0.042 31.617 31.700 -0.207 0.000 0.796 203 D N -3.675 116.608 120.400 -0.195 0.000 2.622 203 D HA 0.127 4.772 4.640 0.009 0.000 0.255 203 D C 0.676 176.809 176.300 -0.278 0.000 1.246 203 D CA -0.610 53.258 54.000 -0.220 0.000 0.795 203 D CB 0.043 40.746 40.800 -0.162 0.000 1.369 203 D HN -0.274 nan 8.370 nan 0.000 0.425 204 T N -2.244 112.109 114.554 -0.335 0.000 3.051 204 T HA -0.144 4.211 4.350 0.009 0.000 0.269 204 T C 1.710 176.351 174.700 -0.098 0.000 1.127 204 T CA 1.190 63.137 62.100 -0.255 0.000 1.107 204 T CB -0.708 68.160 68.868 0.000 0.000 0.898 204 T HN 0.489 nan 8.240 nan 0.000 0.517 205 S N 1.141 116.767 115.700 -0.124 0.000 2.442 205 S HA -0.192 4.283 4.470 0.009 0.000 0.236 205 S C 1.809 176.299 174.600 -0.184 0.000 1.007 205 S CA 0.606 58.730 58.200 -0.128 0.000 0.965 205 S CB -0.944 62.142 63.200 -0.190 0.000 0.773 205 S HN 0.714 nan 8.310 nan 0.000 0.504 206 H N -0.330 118.615 119.070 -0.210 0.000 2.546 206 H HA 0.095 4.656 4.556 0.008 0.000 0.277 206 H C -0.171 175.135 175.328 -0.037 0.000 1.004 206 H CA 0.518 56.401 56.048 -0.275 0.000 1.231 206 H CB -0.164 29.314 29.762 -0.473 0.000 1.382 206 H HN 0.592 nan 8.280 nan 0.000 0.580 207 Y N 2.848 123.221 120.300 0.122 0.000 2.570 207 Y HA 0.028 4.583 4.550 0.009 0.000 0.336 207 Y C 0.717 176.707 175.900 0.149 0.000 1.284 207 Y CA -0.734 57.468 58.100 0.170 0.000 1.761 207 Y CB -0.128 38.414 38.460 0.137 0.000 1.724 207 Y HN 0.022 nan 8.280 nan 0.000 0.455 208 T N -1.920 112.836 114.554 0.337 0.000 2.918 208 T HA 0.186 4.542 4.350 0.009 0.000 0.286 208 T C 0.677 175.521 174.700 0.241 0.000 1.026 208 T CA -1.022 61.215 62.100 0.228 0.000 1.031 208 T CB 1.929 70.898 68.868 0.168 0.000 1.046 208 T HN 0.381 nan 8.240 nan 0.000 0.479 209 L N 1.013 122.343 121.223 0.179 0.000 2.079 209 L HA -0.031 4.314 4.340 0.009 0.000 0.210 209 L C 2.371 179.353 176.870 0.187 0.000 1.081 209 L CA 1.819 56.767 54.840 0.180 0.000 0.752 209 L CB -1.054 41.080 42.059 0.125 0.000 0.896 209 L HN 0.739 nan 8.230 nan 0.000 0.433 210 E N -0.651 119.651 120.200 0.169 0.000 2.058 210 E HA -0.285 4.070 4.350 0.009 0.000 0.194 210 E C 2.159 178.896 176.600 0.227 0.000 0.997 210 E CA 1.665 58.164 56.400 0.166 0.000 0.801 210 E CB -0.766 29.020 29.700 0.143 0.000 0.746 210 E HN 0.564 nan 8.360 nan 0.000 0.450 211 F N 1.240 121.260 119.950 0.117 0.000 2.186 211 F HA -0.111 4.421 4.527 0.009 0.000 0.299 211 F C 2.093 177.981 175.800 0.146 0.000 1.090 211 F CA 0.632 58.710 58.000 0.128 0.000 1.307 211 F CB -0.218 38.867 39.000 0.142 0.000 1.019 211 F HN -0.084 nan 8.300 nan 0.000 0.489 212 L N 0.633 121.903 121.223 0.079 0.000 2.079 212 L HA -0.219 4.126 4.340 0.009 0.000 0.210 212 L C 2.356 179.291 176.870 0.108 0.000 1.081 212 L CA 1.770 56.583 54.840 -0.045 0.000 0.752 212 L CB -0.918 41.130 42.059 -0.018 0.000 0.896 212 L HN 0.049 nan 8.230 nan 0.000 0.433 213 K N -0.859 119.680 120.400 0.231 0.000 2.057 213 K HA -0.207 4.118 4.320 0.009 0.000 0.206 213 K C 2.062 178.759 176.600 0.160 0.000 1.050 213 K CA 1.309 57.752 56.287 0.261 0.000 0.935 213 K CB -0.138 32.450 32.500 0.147 0.000 0.715 213 K HN 0.351 nan 8.250 nan 0.000 0.439 214 E N 0.838 121.069 120.200 0.052 0.000 2.058 214 E HA -0.195 4.161 4.350 0.009 0.000 0.194 214 E C 1.913 178.465 176.600 -0.079 0.000 0.997 214 E CA 1.328 57.731 56.400 0.005 0.000 0.801 214 E CB 0.161 29.885 29.700 0.040 0.000 0.746 214 E HN 0.030 nan 8.360 nan 0.000 0.450 215 V N 0.928 120.683 119.914 -0.265 0.000 2.307 215 V HA -0.219 3.906 4.120 0.009 0.000 0.245 215 V C 2.078 178.140 176.094 -0.053 0.000 1.045 215 V CA 1.745 63.892 62.300 -0.255 0.000 1.024 215 V CB -0.797 30.752 31.823 -0.457 0.000 0.651 215 V HN 0.555 nan 8.190 nan 0.000 0.449 216 W N 0.237 121.463 121.300 -0.122 0.000 2.338 216 W HA -0.184 4.481 4.660 0.008 0.000 0.304 216 W C 2.098 178.616 176.519 -0.002 0.000 1.212 216 W CA 1.594 58.924 57.345 -0.024 0.000 1.264 216 W CB -0.198 29.354 29.460 0.153 0.000 1.142 216 W HN 0.244 nan 8.180 nan 0.000 0.512 217 L N 0.996 122.324 121.223 0.174 0.000 2.551 217 L HA -0.154 4.191 4.340 0.009 0.000 0.228 217 L C 2.101 178.947 176.870 -0.040 0.000 1.153 217 L CA 0.909 55.793 54.840 0.073 0.000 0.851 217 L CB -0.266 41.857 42.059 0.106 0.000 0.959 217 L HN -0.070 nan 8.230 nan 0.000 0.451 218 Q N 0.236 119.990 119.800 -0.077 0.000 2.247 218 Q HA 0.051 4.396 4.340 0.009 0.000 0.211 218 Q C 0.096 176.007 176.000 -0.149 0.000 0.861 218 Q CA -0.020 55.727 55.803 -0.093 0.000 0.949 218 Q CB 0.412 29.111 28.738 -0.065 0.000 1.115 218 Q HN 0.523 nan 8.270 nan 0.000 0.507 219 K N 0.695 120.946 120.400 -0.249 0.000 2.527 219 K HA 0.017 4.342 4.320 0.009 0.000 0.278 219 K C 0.022 176.488 176.600 -0.223 0.000 0.981 219 K CA 0.241 56.349 56.287 -0.299 0.000 1.009 219 K CB 0.761 32.936 32.500 -0.542 0.000 0.895 219 K HN -0.068 nan 8.250 nan 0.000 0.493 220 Q N 1.770 121.463 119.800 -0.179 0.000 2.526 220 Q HA 0.134 4.479 4.340 0.009 0.000 0.207 220 Q C -0.573 175.348 176.000 -0.132 0.000 1.078 220 Q CA -0.452 55.273 55.803 -0.131 0.000 1.041 220 Q CB 0.420 29.097 28.738 -0.102 0.000 1.228 220 Q HN 0.584 nan 8.270 nan 0.000 0.603 221 K N 0.000 120.343 120.400 -0.096 0.000 2.780 221 K HA 0.000 4.325 4.320 0.009 0.000 0.191 221 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 221 K CB 0.000 32.453 32.500 -0.078 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543