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 1uzr_1_A DATA FIRST_RESID 10 DATA SEQUENCE RVSAINWNRL QDEKDAEVWD RLTGNFWLPE KVPVSNDIPS WGTLTAGEKQ DATA SEQUENCE LTMRVFTGLT MLDTIQGTVG AVSLIPDALT PHEEAVLTNI AFMESVHAKS DATA SEQUENCE YSQIFSTLCS TAEIDDAFRW SEENRNLQRK AEIVLQSYRG DEPLKRKVAS DATA SEQUENCE TLLESFLFYS GFYLPMYWSS RAKLTNTADM IRLIIRDEAV HGYYIGYKFQ DATA SEQUENCE RGLALVDDVT RAELKDYTYE LLFELYDNEV EYTQDLYDEV GLTEDVKKFL DATA SEQUENCE RYNANKALMN LGYEALFPRD ETDVNPAILS AL 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.285 176.300 -0.025 0.000 0.893 10 R CA 0.000 56.088 56.100 -0.019 0.000 0.921 10 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 11 V N 3.378 123.276 119.914 -0.026 0.000 2.443 11 V HA 0.434 4.554 4.120 0.001 0.000 0.293 11 V C -0.056 176.015 176.094 -0.039 0.000 1.021 11 V CA -0.690 61.589 62.300 -0.034 0.000 0.848 11 V CB 1.869 33.674 31.823 -0.030 0.000 0.998 11 V HN 0.786 nan 8.190 nan 0.000 0.424 12 S N 3.392 119.061 115.700 -0.052 0.000 2.565 12 S HA 0.599 5.070 4.470 0.001 0.000 0.274 12 S C 0.623 175.183 174.600 -0.066 0.000 1.309 12 S CA -0.236 57.931 58.200 -0.056 0.000 1.043 12 S CB 1.344 64.504 63.200 -0.067 0.000 0.939 12 S HN 1.058 nan 8.310 nan 0.000 0.504 13 A N 3.255 126.044 122.820 -0.053 0.000 2.546 13 A HA 0.225 4.546 4.320 0.001 0.000 0.243 13 A C 0.257 177.790 177.584 -0.086 0.000 1.063 13 A CA -0.158 51.849 52.037 -0.051 0.000 0.757 13 A CB -0.284 18.699 19.000 -0.028 0.000 0.991 13 A HN 0.881 nan 8.150 nan 0.000 0.503 14 I N 2.310 122.812 120.570 -0.114 0.000 2.588 14 I HA 0.059 4.229 4.170 0.001 0.000 0.283 14 I C 0.073 176.126 176.117 -0.106 0.000 1.119 14 I CA -0.024 61.146 61.300 -0.217 0.000 1.419 14 I CB 0.415 38.219 38.000 -0.327 0.000 1.394 14 I HN 0.725 nan 8.210 nan 0.000 0.562 15 N N 6.960 125.585 118.700 -0.126 0.000 2.564 15 N HA 0.168 4.909 4.740 0.001 0.000 0.248 15 N C -0.397 175.182 175.510 0.116 0.000 0.986 15 N CA -0.485 52.580 53.050 0.025 0.000 0.921 15 N CB 0.542 39.040 38.487 0.019 0.000 1.136 15 N HN 0.598 nan 8.380 nan 0.000 0.509 16 W N 1.795 123.143 121.300 0.080 0.000 2.937 16 W HA 0.200 4.861 4.660 0.001 0.000 0.245 16 W C 1.164 177.667 176.519 -0.026 0.000 1.306 16 W CA -0.194 57.180 57.345 0.049 0.000 1.470 16 W CB 0.256 29.685 29.460 -0.052 0.000 1.132 16 W HN 0.500 nan 8.180 nan 0.000 0.675 17 N N 0.452 119.256 118.700 0.173 0.000 2.398 17 N HA 0.060 4.801 4.740 0.001 0.000 0.188 17 N C -0.058 175.476 175.510 0.040 0.000 1.122 17 N CA 0.595 53.698 53.050 0.088 0.000 0.866 17 N CB 0.090 38.619 38.487 0.069 0.000 0.970 17 N HN 0.152 nan 8.380 nan 0.000 0.462 18 R N 0.409 120.925 120.500 0.026 0.000 2.514 18 R HA 0.459 4.800 4.340 0.001 0.000 0.296 18 R C -0.961 175.297 176.300 -0.070 0.000 1.012 18 R CA -0.427 55.669 56.100 -0.007 0.000 0.897 18 R CB 1.805 32.112 30.300 0.012 0.000 1.184 18 R HN -0.084 nan 8.270 nan 0.000 0.440 19 L N 2.838 123.981 121.223 -0.133 0.000 2.298 19 L HA 0.301 4.642 4.340 0.001 0.000 0.284 19 L C 1.455 178.268 176.870 -0.094 0.000 1.013 19 L CA -0.386 54.290 54.840 -0.274 0.000 0.824 19 L CB 1.949 43.838 42.059 -0.284 0.000 1.221 19 L HN 0.662 nan 8.230 nan 0.000 0.418 20 Q N 1.252 121.035 119.800 -0.027 0.000 2.124 20 Q HA -0.145 4.196 4.340 0.001 0.000 0.202 20 Q C -0.164 175.846 176.000 0.017 0.000 0.977 20 Q CA 1.362 57.171 55.803 0.010 0.000 0.850 20 Q CB 0.445 29.203 28.738 0.032 0.000 0.901 20 Q HN 0.600 nan 8.270 nan 0.000 0.429 21 D N -0.773 119.637 120.400 0.017 0.000 2.479 21 D HA 0.099 4.739 4.640 0.001 0.000 0.246 21 D C -0.486 175.839 176.300 0.041 0.000 1.336 21 D CA -0.140 53.899 54.000 0.065 0.000 0.967 21 D CB 1.349 42.233 40.800 0.140 0.000 1.275 21 D HN -0.005 nan 8.370 nan 0.000 0.577 22 E N 1.636 121.857 120.200 0.035 0.000 2.219 22 E HA -0.216 4.135 4.350 0.001 0.000 0.198 22 E C 1.462 178.110 176.600 0.080 0.000 0.998 22 E CA 0.965 57.387 56.400 0.037 0.000 0.818 22 E CB 0.225 29.953 29.700 0.046 0.000 0.741 22 E HN 0.238 nan 8.360 nan 0.000 0.477 23 K N 1.194 121.653 120.400 0.098 0.000 2.127 23 K HA -0.211 4.109 4.320 0.001 0.000 0.208 23 K C 1.178 177.876 176.600 0.163 0.000 1.047 23 K CA 1.725 58.066 56.287 0.089 0.000 0.927 23 K CB -0.319 32.156 32.500 -0.041 0.000 0.716 23 K HN 0.112 nan 8.250 nan 0.000 0.450 24 D N -0.379 120.153 120.400 0.219 0.000 2.123 24 D HA -0.160 4.480 4.640 0.001 0.000 0.196 24 D C 1.682 178.161 176.300 0.298 0.000 0.992 24 D CA 1.664 55.830 54.000 0.276 0.000 0.833 24 D CB -0.271 40.676 40.800 0.245 0.000 0.954 24 D HN 0.364 nan 8.370 nan 0.000 0.455 25 A N 0.760 123.740 122.820 0.267 0.000 1.970 25 A HA -0.125 4.196 4.320 0.001 0.000 0.216 25 A C 2.045 179.787 177.584 0.263 0.000 1.170 25 A CA 1.025 53.282 52.037 0.366 0.000 0.645 25 A CB -0.328 18.843 19.000 0.285 0.000 0.816 25 A HN 0.168 nan 8.150 nan 0.000 0.447 26 E N -0.340 119.960 120.200 0.167 0.000 2.106 26 E HA -0.101 4.250 4.350 0.001 0.000 0.192 26 E C 1.895 178.558 176.600 0.104 0.000 0.984 26 E CA 1.222 57.692 56.400 0.117 0.000 0.806 26 E CB -0.201 29.545 29.700 0.077 0.000 0.750 26 E HN 0.375 nan 8.360 nan 0.000 0.458 27 V N 1.165 121.128 119.914 0.083 0.000 2.323 27 V HA -0.214 3.906 4.120 0.001 0.000 0.244 27 V C 1.960 178.081 176.094 0.046 0.000 1.041 27 V CA 1.458 63.748 62.300 -0.016 0.000 1.025 27 V CB -0.639 30.991 31.823 -0.321 0.000 0.656 27 V HN 0.556 nan 8.190 nan 0.000 0.451 28 W N 1.523 122.817 121.300 -0.011 0.000 2.304 28 W HA -0.270 4.390 4.660 0.001 0.000 0.315 28 W C 2.069 178.592 176.519 0.007 0.000 1.233 28 W CA 2.500 59.869 57.345 0.040 0.000 1.261 28 W CB -0.461 29.082 29.460 0.137 0.000 1.150 28 W HN 0.349 nan 8.180 nan 0.000 0.494 29 D N -0.216 120.306 120.400 0.203 0.000 2.117 29 D HA -0.177 4.464 4.640 0.001 0.000 0.197 29 D C 2.158 178.451 176.300 -0.011 0.000 0.987 29 D CA 1.726 55.782 54.000 0.093 0.000 0.829 29 D CB -0.394 40.479 40.800 0.123 0.000 0.961 29 D HN 0.136 nan 8.370 nan 0.000 0.460 30 R N 0.225 120.727 120.500 0.003 0.000 2.066 30 R HA 0.022 4.363 4.340 0.001 0.000 0.232 30 R C 2.407 178.693 176.300 -0.022 0.000 1.131 30 R CA 0.750 56.847 56.100 -0.006 0.000 0.955 30 R CB -0.323 29.982 30.300 0.007 0.000 0.851 30 R HN 0.141 nan 8.270 nan 0.000 0.432 31 L N -0.256 120.935 121.223 -0.053 0.000 2.027 31 L HA -0.132 4.208 4.340 0.001 0.000 0.206 31 L C 2.491 179.308 176.870 -0.089 0.000 1.074 31 L CA 1.874 56.689 54.840 -0.041 0.000 0.745 31 L CB -0.899 41.139 42.059 -0.035 0.000 0.898 31 L HN 0.450 nan 8.230 nan 0.000 0.433 32 T N -3.176 111.212 114.554 -0.278 0.000 2.857 32 T HA -0.066 4.285 4.350 0.001 0.000 0.266 32 T C 1.912 176.568 174.700 -0.074 0.000 1.048 32 T CA 0.904 62.834 62.100 -0.285 0.000 1.139 32 T CB -0.820 67.675 68.868 -0.622 0.000 0.874 32 T HN 0.369 nan 8.240 nan 0.000 0.455 33 G N 1.221 109.987 108.800 -0.056 0.000 2.509 33 G HA2 -0.092 3.869 3.960 0.001 0.000 0.218 33 G HA3 -0.092 3.869 3.960 0.001 0.000 0.218 33 G C 1.276 176.217 174.900 0.067 0.000 1.124 33 G CA 0.272 45.380 45.100 0.012 0.000 0.776 33 G HN 0.661 nan 8.290 nan 0.000 0.547 34 N N -0.531 118.221 118.700 0.086 0.000 2.251 34 N HA 0.185 4.926 4.740 0.001 0.000 0.217 34 N C -0.240 175.418 175.510 0.247 0.000 1.124 34 N CA -0.713 52.415 53.050 0.130 0.000 0.843 34 N CB 0.253 38.797 38.487 0.094 0.000 1.024 34 N HN 0.273 nan 8.380 nan 0.000 0.501 35 F N 3.211 123.210 119.950 0.081 0.000 2.629 35 F HA -0.006 4.521 4.527 0.001 0.000 0.377 35 F C 0.102 176.011 175.800 0.181 0.000 1.101 35 F CA -0.009 58.037 58.000 0.077 0.000 1.301 35 F CB 0.320 39.337 39.000 0.027 0.000 1.062 35 F HN 0.090 nan 8.300 nan 0.000 0.583 36 W N 6.230 126.945 121.300 -0.976 0.000 3.066 36 W HA 0.654 5.314 4.660 0.001 0.000 0.330 36 W C -2.701 173.324 176.519 -0.823 0.000 1.253 36 W CA -1.514 55.390 57.345 -0.735 0.000 1.187 36 W CB 0.679 29.918 29.460 -0.369 0.000 1.434 36 W HN 0.558 nan 8.180 nan 0.000 0.572 37 L N 1.814 122.830 121.223 -0.346 0.000 2.409 37 L HA 0.358 4.699 4.340 0.001 0.000 0.262 37 L C -1.414 175.468 176.870 0.019 0.000 0.992 37 L CA -2.106 52.522 54.840 -0.353 0.000 0.817 37 L CB 3.119 45.054 42.059 -0.205 0.000 1.350 37 L HN 0.055 nan 8.230 nan 0.000 0.411 38 P HA -0.135 nan 4.420 nan 0.000 0.218 38 P C 0.748 178.070 177.300 0.037 0.000 1.148 38 P CA 1.128 64.292 63.100 0.107 0.000 0.822 38 P CB 0.378 32.071 31.700 -0.012 0.000 0.784 39 E N 0.437 120.641 120.200 0.006 0.000 2.265 39 E HA -0.177 4.174 4.350 0.001 0.000 0.196 39 E C 1.845 178.446 176.600 0.002 0.000 0.996 39 E CA 1.050 57.450 56.400 -0.000 0.000 0.832 39 E CB -0.756 28.945 29.700 0.002 0.000 0.756 39 E HN 0.482 nan 8.360 nan 0.000 0.491 40 K N -0.048 120.361 120.400 0.015 0.000 2.442 40 K HA -0.006 4.315 4.320 0.001 0.000 0.198 40 K C 0.010 176.594 176.600 -0.027 0.000 1.042 40 K CA 0.580 56.869 56.287 0.004 0.000 0.958 40 K CB 0.270 32.783 32.500 0.021 0.000 0.766 40 K HN -0.109 nan 8.250 nan 0.000 0.474 41 V N 3.709 123.599 119.914 -0.040 0.000 2.370 41 V HA 0.268 4.389 4.120 0.001 0.000 0.283 41 V C -2.358 173.697 176.094 -0.064 0.000 1.023 41 V CA -1.932 60.320 62.300 -0.079 0.000 0.857 41 V CB 1.342 33.084 31.823 -0.135 0.000 0.985 41 V HN 0.232 nan 8.190 nan 0.000 0.443 42 P HA 0.233 nan 4.420 nan 0.000 0.274 42 P C 0.442 177.711 177.300 -0.052 0.000 1.504 42 P CA -0.094 62.978 63.100 -0.047 0.000 1.011 42 P CB 1.487 33.165 31.700 -0.038 0.000 1.366 43 V N 2.697 122.578 119.914 -0.056 0.000 3.217 43 V HA -0.147 3.974 4.120 0.001 0.000 0.264 43 V C 2.382 178.444 176.094 -0.054 0.000 1.135 43 V CA 2.085 64.348 62.300 -0.061 0.000 1.142 43 V CB -0.971 30.807 31.823 -0.075 0.000 0.754 43 V HN 0.522 nan 8.190 nan 0.000 0.484 44 S N 0.402 116.076 115.700 -0.042 0.000 2.423 44 S HA -0.204 4.266 4.470 0.001 0.000 0.231 44 S C 1.489 176.075 174.600 -0.023 0.000 1.014 44 S CA 1.557 59.737 58.200 -0.033 0.000 0.965 44 S CB -0.808 62.377 63.200 -0.024 0.000 0.785 44 S HN 0.743 nan 8.310 nan 0.000 0.495 45 N N 1.498 120.185 118.700 -0.023 0.000 2.573 45 N HA -0.012 4.728 4.740 0.001 0.000 0.187 45 N C 0.325 175.830 175.510 -0.008 0.000 1.107 45 N CA 0.784 53.825 53.050 -0.015 0.000 0.918 45 N CB -0.049 38.427 38.487 -0.019 0.000 0.966 45 N HN 0.358 nan 8.380 nan 0.000 0.448 46 D N 0.306 120.699 120.400 -0.011 0.000 2.350 46 D HA 0.104 4.745 4.640 0.001 0.000 0.213 46 D C 1.690 178.017 176.300 0.045 0.000 1.031 46 D CA 0.013 54.018 54.000 0.009 0.000 0.861 46 D CB 0.215 41.013 40.800 -0.004 0.000 0.926 46 D HN 0.271 nan 8.370 nan 0.000 0.520 47 I N 1.619 122.205 120.570 0.027 0.000 2.151 47 I HA -0.248 3.923 4.170 0.001 0.000 0.243 47 I C -0.560 175.621 176.117 0.108 0.000 1.080 47 I CA 1.405 62.745 61.300 0.067 0.000 1.339 47 I CB -1.084 36.935 38.000 0.032 0.000 1.039 47 I HN 0.054 nan 8.210 nan 0.000 0.409 48 P HA -0.147 nan 4.420 nan 0.000 0.215 48 P C 1.898 179.216 177.300 0.030 0.000 1.157 48 P CA 1.407 64.529 63.100 0.037 0.000 0.863 48 P CB -0.021 31.688 31.700 0.015 0.000 0.787 49 S N -1.439 114.278 115.700 0.028 0.000 2.365 49 S HA -0.222 4.249 4.470 0.001 0.000 0.225 49 S C 1.702 176.293 174.600 -0.015 0.000 1.039 49 S CA 1.271 59.469 58.200 -0.003 0.000 1.033 49 S CB -1.111 62.091 63.200 0.002 0.000 0.887 49 S HN 0.285 nan 8.310 nan 0.000 0.447 50 W N 1.796 123.002 121.300 -0.157 0.000 2.342 50 W HA -0.092 4.569 4.660 0.001 0.000 0.297 50 W C 1.980 178.405 176.519 -0.157 0.000 1.213 50 W CA 1.063 58.299 57.345 -0.183 0.000 1.251 50 W CB -0.845 28.545 29.460 -0.117 0.000 1.136 50 W HN 0.492 nan 8.180 nan 0.000 0.526 51 G N -0.123 108.648 108.800 -0.049 0.000 2.509 51 G HA2 -0.273 3.688 3.960 0.001 0.000 0.218 51 G HA3 -0.273 3.688 3.960 0.001 0.000 0.218 51 G C 1.365 176.156 174.900 -0.181 0.000 1.124 51 G CA 1.504 46.523 45.100 -0.135 0.000 0.776 51 G HN 0.357 nan 8.290 nan 0.000 0.547 52 T N -0.999 113.446 114.554 -0.181 0.000 3.113 52 T HA 0.319 4.670 4.350 0.001 0.000 0.256 52 T C 1.028 175.594 174.700 -0.223 0.000 1.131 52 T CA -0.243 61.758 62.100 -0.164 0.000 1.074 52 T CB -0.120 68.682 68.868 -0.111 0.000 0.944 52 T HN 0.058 nan 8.240 nan 0.000 0.516 53 L N 3.105 124.100 121.223 -0.380 0.000 2.395 53 L HA 0.353 4.694 4.340 0.001 0.000 0.269 53 L C 1.290 177.976 176.870 -0.307 0.000 1.133 53 L CA -0.820 53.782 54.840 -0.398 0.000 0.812 53 L CB 0.599 42.251 42.059 -0.679 0.000 1.125 53 L HN 0.307 nan 8.230 nan 0.000 0.452 54 T N -1.057 113.386 114.554 -0.185 0.000 2.802 54 T HA 0.180 4.531 4.350 0.001 0.000 0.305 54 T C 1.215 175.787 174.700 -0.213 0.000 1.053 54 T CA -0.014 61.993 62.100 -0.154 0.000 1.058 54 T CB 1.177 69.997 68.868 -0.080 0.000 0.988 54 T HN 0.677 nan 8.240 nan 0.000 0.539 55 A N 1.411 124.127 122.820 -0.174 0.000 1.933 55 A HA 0.158 4.479 4.320 0.001 0.000 0.218 55 A C 2.521 180.001 177.584 -0.173 0.000 1.175 55 A CA 1.738 53.666 52.037 -0.181 0.000 0.628 55 A CB -1.676 17.248 19.000 -0.126 0.000 0.814 55 A HN 1.121 nan 8.150 nan 0.000 0.444 56 G N -0.378 108.340 108.800 -0.136 0.000 2.446 56 G HA2 -0.245 3.715 3.960 0.001 0.000 0.217 56 G HA3 -0.245 3.715 3.960 0.001 0.000 0.217 56 G C 1.441 176.263 174.900 -0.129 0.000 1.168 56 G CA 1.081 46.105 45.100 -0.126 0.000 0.771 56 G HN 0.654 nan 8.290 nan 0.000 0.551 57 E N 0.122 120.267 120.200 -0.093 0.000 2.107 57 E HA -0.032 4.319 4.350 0.001 0.000 0.191 57 E C 2.549 179.085 176.600 -0.106 0.000 0.982 57 E CA 0.727 57.136 56.400 0.015 0.000 0.809 57 E CB 0.000 29.799 29.700 0.164 0.000 0.756 57 E HN 0.378 nan 8.360 nan 0.000 0.459 58 K N 0.743 120.952 120.400 -0.317 0.000 2.001 58 K HA -0.191 4.130 4.320 0.001 0.000 0.208 58 K C 2.308 178.810 176.600 -0.165 0.000 1.048 58 K CA 1.184 57.209 56.287 -0.436 0.000 0.932 58 K CB -0.118 31.995 32.500 -0.645 0.000 0.715 58 K HN 0.047 nan 8.250 nan 0.000 0.437 59 Q N 1.030 120.716 119.800 -0.190 0.000 2.077 59 Q HA -0.237 4.104 4.340 0.001 0.000 0.206 59 Q C 2.206 178.025 176.000 -0.300 0.000 0.989 59 Q CA 1.718 57.389 55.803 -0.220 0.000 0.853 59 Q CB -0.156 28.449 28.738 -0.221 0.000 0.907 59 Q HN 0.233 nan 8.270 nan 0.000 0.418 60 L N 0.310 121.365 121.223 -0.280 0.000 2.012 60 L HA -0.164 4.177 4.340 0.001 0.000 0.210 60 L C 2.112 178.785 176.870 -0.329 0.000 1.073 60 L CA 2.471 57.093 54.840 -0.365 0.000 0.748 60 L CB -1.034 40.835 42.059 -0.317 0.000 0.891 60 L HN 0.161 nan 8.230 nan 0.000 0.431 61 T N -0.183 114.270 114.554 -0.169 0.000 2.746 61 T HA -0.159 4.192 4.350 0.001 0.000 0.267 61 T C 1.897 176.396 174.700 -0.335 0.000 1.039 61 T CA 2.076 64.044 62.100 -0.220 0.000 1.142 61 T CB -0.228 68.658 68.868 0.029 0.000 0.866 61 T HN 0.348 nan 8.240 nan 0.000 0.444 62 M N 0.347 119.872 119.600 -0.126 0.000 2.175 62 M HA -0.009 4.472 4.480 0.001 0.000 0.264 62 M C 2.533 178.783 176.300 -0.085 0.000 1.063 62 M CA 1.438 56.719 55.300 -0.032 0.000 1.119 62 M CB -0.336 32.138 32.600 -0.211 0.000 1.377 62 M HN 0.098 nan 8.290 nan 0.000 0.415 63 R N -0.165 120.100 120.500 -0.391 0.000 2.073 63 R HA -0.104 4.237 4.340 0.001 0.000 0.234 63 R C 2.221 178.311 176.300 -0.351 0.000 1.134 63 R CA 1.312 56.955 56.100 -0.763 0.000 0.952 63 R CB -0.715 28.625 30.300 -1.600 0.000 0.850 63 R HN 0.190 nan 8.270 nan 0.000 0.433 64 V N 0.815 120.569 119.914 -0.268 0.000 2.255 64 V HA -0.271 3.850 4.120 0.001 0.000 0.247 64 V C 2.129 178.330 176.094 0.177 0.000 1.051 64 V CA 1.787 64.077 62.300 -0.016 0.000 1.018 64 V CB -0.547 31.236 31.823 -0.066 0.000 0.641 64 V HN 0.175 nan 8.190 nan 0.000 0.445 65 F N 0.833 120.797 119.950 0.024 0.000 2.154 65 F HA -0.189 4.338 4.527 0.001 0.000 0.301 65 F C 2.637 178.264 175.800 -0.288 0.000 1.087 65 F CA 1.880 59.765 58.000 -0.190 0.000 1.274 65 F CB -1.879 37.143 39.000 0.037 0.000 1.009 65 F HN 0.175 nan 8.300 nan 0.000 0.485 66 T N -0.595 114.050 114.554 0.152 0.000 2.904 66 T HA -0.052 4.298 4.350 0.001 0.000 0.267 66 T C 2.346 177.093 174.700 0.078 0.000 1.059 66 T CA 1.222 63.329 62.100 0.013 0.000 1.137 66 T CB -0.820 68.026 68.868 -0.037 0.000 0.879 66 T HN 0.388 nan 8.240 nan 0.000 0.467 67 G N 1.454 110.394 108.800 0.232 0.000 2.402 67 G HA2 -0.100 3.861 3.960 0.001 0.000 0.216 67 G HA3 -0.100 3.861 3.960 0.001 0.000 0.216 67 G C 1.469 176.380 174.900 0.018 0.000 1.162 67 G CA 0.374 45.590 45.100 0.194 0.000 0.777 67 G HN 0.429 nan 8.290 nan 0.000 0.539 68 L N 0.472 121.684 121.223 -0.019 0.000 2.093 68 L HA -0.078 4.263 4.340 0.001 0.000 0.208 68 L C 3.178 180.081 176.870 0.055 0.000 1.085 68 L CA 1.466 56.287 54.840 -0.032 0.000 0.755 68 L CB -0.884 41.150 42.059 -0.041 0.000 0.904 68 L HN 0.167 nan 8.230 nan 0.000 0.435 69 T N -0.217 114.289 114.554 -0.080 0.000 2.720 69 T HA -0.302 4.049 4.350 0.001 0.000 0.268 69 T C 1.863 176.665 174.700 0.171 0.000 1.037 69 T CA 1.684 63.862 62.100 0.130 0.000 1.144 69 T CB -0.207 68.724 68.868 0.105 0.000 0.864 69 T HN 0.275 nan 8.240 nan 0.000 0.444 70 M N 0.435 120.092 119.600 0.094 0.000 2.080 70 M HA -0.063 4.417 4.480 0.001 0.000 0.260 70 M C 2.005 178.344 176.300 0.066 0.000 1.068 70 M CA 1.670 57.020 55.300 0.082 0.000 1.109 70 M CB -0.277 32.338 32.600 0.025 0.000 1.342 70 M HN 0.236 nan 8.290 nan 0.000 0.405 71 L N -0.481 120.735 121.223 -0.013 0.000 2.056 71 L HA -0.234 4.107 4.340 0.001 0.000 0.207 71 L C 2.048 179.035 176.870 0.196 0.000 1.078 71 L CA 1.048 55.836 54.840 -0.088 0.000 0.749 71 L CB -0.953 40.763 42.059 -0.572 0.000 0.901 71 L HN 0.301 nan 8.230 nan 0.000 0.433 72 D N -0.459 120.206 120.400 0.443 0.000 2.144 72 D HA -0.133 4.508 4.640 0.001 0.000 0.200 72 D C 2.136 178.605 176.300 0.280 0.000 0.978 72 D CA 1.541 55.846 54.000 0.510 0.000 0.833 72 D CB 0.003 41.124 40.800 0.535 0.000 0.961 72 D HN 0.278 nan 8.370 nan 0.000 0.470 73 T N 1.226 115.915 114.554 0.226 0.000 2.708 73 T HA -0.097 4.254 4.350 0.001 0.000 0.266 73 T C 2.255 177.049 174.700 0.157 0.000 1.037 73 T CA 0.592 62.795 62.100 0.171 0.000 1.146 73 T CB -0.134 68.832 68.868 0.162 0.000 0.865 73 T HN 0.158 nan 8.240 nan 0.000 0.435 74 I N 0.710 121.378 120.570 0.164 0.000 2.179 74 I HA -0.193 3.978 4.170 0.001 0.000 0.242 74 I C 2.830 179.082 176.117 0.226 0.000 1.088 74 I CA 1.257 62.664 61.300 0.178 0.000 1.357 74 I CB -0.283 37.810 38.000 0.155 0.000 1.051 74 I HN 0.183 nan 8.210 nan 0.000 0.409 75 Q N 0.947 120.900 119.800 0.255 0.000 2.119 75 Q HA -0.098 4.242 4.340 0.001 0.000 0.201 75 Q C 2.052 178.129 176.000 0.128 0.000 0.972 75 Q CA 1.930 57.880 55.803 0.245 0.000 0.847 75 Q CB -0.523 28.427 28.738 0.353 0.000 0.903 75 Q HN 0.474 nan 8.270 nan 0.000 0.433 76 G N -1.617 107.255 108.800 0.120 0.000 2.394 76 G HA2 -0.160 3.801 3.960 0.001 0.000 0.215 76 G HA3 -0.160 3.801 3.960 0.001 0.000 0.215 76 G C 1.404 176.341 174.900 0.063 0.000 1.165 76 G CA 1.144 46.282 45.100 0.064 0.000 0.784 76 G HN 0.397 nan 8.290 nan 0.000 0.535 77 T N -0.972 113.631 114.554 0.081 0.000 3.037 77 T HA 0.242 4.593 4.350 0.001 0.000 0.252 77 T C 2.049 176.790 174.700 0.068 0.000 1.073 77 T CA 0.739 62.884 62.100 0.075 0.000 1.091 77 T CB 0.360 69.281 68.868 0.088 0.000 0.935 77 T HN 0.052 nan 8.240 nan 0.000 0.488 78 V N -0.526 119.436 119.914 0.080 0.000 3.102 78 V HA 0.328 4.449 4.120 0.001 0.000 0.225 78 V C 2.625 178.698 176.094 -0.034 0.000 1.301 78 V CA 0.789 63.135 62.300 0.076 0.000 1.308 78 V CB -0.765 31.157 31.823 0.164 0.000 1.129 78 V HN 0.387 nan 8.190 nan 0.000 0.502 79 G N 0.610 109.359 108.800 -0.086 0.000 2.511 79 G HA2 -0.213 3.748 3.960 0.001 0.000 0.216 79 G HA3 -0.213 3.748 3.960 0.001 0.000 0.216 79 G C 1.713 176.381 174.900 -0.387 0.000 1.218 79 G CA 1.428 46.176 45.100 -0.586 0.000 0.788 79 G HN 0.590 nan 8.290 nan 0.000 0.560 80 A N 0.241 122.968 122.820 -0.154 0.000 1.933 80 A HA 0.068 4.389 4.320 0.001 0.000 0.218 80 A C 2.692 180.237 177.584 -0.065 0.000 1.175 80 A CA 2.629 54.612 52.037 -0.091 0.000 0.628 80 A CB -0.743 18.230 19.000 -0.044 0.000 0.814 80 A HN 0.990 nan 8.150 nan 0.000 0.444 81 V N -1.328 118.557 119.914 -0.050 0.000 2.548 81 V HA -0.136 3.985 4.120 0.001 0.000 0.249 81 V C 2.398 178.470 176.094 -0.037 0.000 1.055 81 V CA 2.263 64.552 62.300 -0.019 0.000 1.065 81 V CB -1.288 30.539 31.823 0.007 0.000 0.681 81 V HN 0.698 nan 8.190 nan 0.000 0.462 82 S N 0.824 116.476 115.700 -0.080 0.000 2.442 82 S HA -0.063 4.408 4.470 0.001 0.000 0.236 82 S C 1.843 176.403 174.600 -0.067 0.000 1.007 82 S CA 1.842 59.999 58.200 -0.073 0.000 0.965 82 S CB -0.886 62.255 63.200 -0.099 0.000 0.773 82 S HN 0.646 nan 8.310 nan 0.000 0.504 83 L N 0.179 121.351 121.223 -0.084 0.000 2.418 83 L HA 0.239 4.580 4.340 0.001 0.000 0.218 83 L C 2.252 179.115 176.870 -0.012 0.000 1.125 83 L CA 0.325 55.137 54.840 -0.046 0.000 0.835 83 L CB -0.418 41.614 42.059 -0.046 0.000 0.953 83 L HN 0.307 nan 8.230 nan 0.000 0.454 84 I N 0.698 121.265 120.570 -0.005 0.000 2.226 84 I HA -0.176 3.994 4.170 0.001 0.000 0.245 84 I C -0.350 175.767 176.117 -0.000 0.000 1.100 84 I CA 1.238 62.544 61.300 0.009 0.000 1.374 84 I CB -1.131 36.879 38.000 0.016 0.000 1.057 84 I HN 0.209 nan 8.210 nan 0.000 0.413 85 P HA -0.107 nan 4.420 nan 0.000 0.228 85 P C 0.344 177.637 177.300 -0.012 0.000 1.151 85 P CA 1.250 64.345 63.100 -0.009 0.000 0.770 85 P CB -0.044 31.652 31.700 -0.006 0.000 0.786 86 D N -1.215 119.179 120.400 -0.010 0.000 2.368 86 D HA 0.170 4.811 4.640 0.001 0.000 0.218 86 D C 0.701 176.990 176.300 -0.018 0.000 1.112 86 D CA -0.086 53.906 54.000 -0.014 0.000 0.834 86 D CB -0.029 40.766 40.800 -0.008 0.000 0.953 86 D HN 0.051 nan 8.370 nan 0.000 0.505 87 A N 0.609 123.421 122.820 -0.013 0.000 2.498 87 A HA 0.141 4.461 4.320 0.001 0.000 0.239 87 A C 1.348 178.919 177.584 -0.023 0.000 1.068 87 A CA -0.063 51.967 52.037 -0.011 0.000 0.766 87 A CB 0.354 19.354 19.000 0.000 0.000 1.003 87 A HN 0.198 nan 8.150 nan 0.000 0.497 88 L N 1.243 122.453 121.223 -0.021 0.000 2.270 88 L HA 0.076 4.417 4.340 0.001 0.000 0.210 88 L C 1.315 178.174 176.870 -0.018 0.000 1.104 88 L CA 1.277 56.102 54.840 -0.025 0.000 0.804 88 L CB -0.449 41.594 42.059 -0.028 0.000 0.937 88 L HN 0.928 nan 8.230 nan 0.000 0.450 89 T N -5.868 108.682 114.554 -0.007 0.000 2.906 89 T HA 0.381 4.732 4.350 0.001 0.000 0.295 89 T C -2.365 172.264 174.700 -0.119 0.000 1.075 89 T CA -1.852 60.231 62.100 -0.029 0.000 1.005 89 T CB 2.008 70.922 68.868 0.077 0.000 1.136 89 T HN -0.338 nan 8.240 nan 0.000 0.498 90 P HA -0.031 nan 4.420 nan 0.000 0.218 90 P C 0.929 177.935 177.300 -0.490 0.000 1.149 90 P CA 1.286 64.136 63.100 -0.417 0.000 0.817 90 P CB -0.144 31.182 31.700 -0.624 0.000 0.785 91 H N -0.785 118.070 119.070 -0.359 0.000 2.389 91 H HA -0.075 4.482 4.556 0.001 0.000 0.299 91 H C 2.085 177.373 175.328 -0.067 0.000 1.081 91 H CA 1.263 57.003 56.048 -0.514 0.000 1.345 91 H CB -0.560 28.774 29.762 -0.713 0.000 1.393 91 H HN 0.250 nan 8.280 nan 0.000 0.520 92 E N 1.416 121.696 120.200 0.134 0.000 2.085 92 E HA -0.231 4.119 4.350 0.001 0.000 0.194 92 E C 1.597 178.316 176.600 0.199 0.000 0.994 92 E CA 1.329 57.883 56.400 0.258 0.000 0.801 92 E CB 0.079 29.895 29.700 0.195 0.000 0.743 92 E HN 0.639 nan 8.360 nan 0.000 0.453 93 E N 0.199 120.447 120.200 0.080 0.000 2.118 93 E HA -0.203 4.148 4.350 0.001 0.000 0.195 93 E C 2.056 178.740 176.600 0.140 0.000 0.992 93 E CA 0.922 57.367 56.400 0.075 0.000 0.804 93 E CB -0.159 29.544 29.700 0.005 0.000 0.741 93 E HN 0.368 nan 8.360 nan 0.000 0.458 94 A N 1.079 123.996 122.820 0.162 0.000 1.898 94 A HA -0.124 4.197 4.320 0.001 0.000 0.216 94 A C 2.527 180.428 177.584 0.528 0.000 1.181 94 A CA 1.030 53.257 52.037 0.317 0.000 0.620 94 A CB -0.631 18.555 19.000 0.311 0.000 0.819 94 A HN 0.116 nan 8.150 nan 0.000 0.442 95 V N 0.133 120.356 119.914 0.515 0.000 2.392 95 V HA -0.266 3.855 4.120 0.001 0.000 0.249 95 V C 2.527 178.784 176.094 0.271 0.000 1.059 95 V CA 2.002 64.576 62.300 0.456 0.000 1.051 95 V CB -0.737 31.268 31.823 0.304 0.000 0.658 95 V HN 0.570 nan 8.190 nan 0.000 0.455 96 L N 0.431 121.801 121.223 0.247 0.000 2.141 96 L HA -0.141 4.200 4.340 0.001 0.000 0.209 96 L C 2.768 179.710 176.870 0.119 0.000 1.094 96 L CA 1.859 56.790 54.840 0.153 0.000 0.763 96 L CB -0.988 41.146 42.059 0.126 0.000 0.908 96 L HN 0.594 nan 8.230 nan 0.000 0.437 97 T N -3.361 111.293 114.554 0.166 0.000 2.867 97 T HA -0.212 4.139 4.350 0.001 0.000 0.268 97 T C 1.747 176.540 174.700 0.155 0.000 1.057 97 T CA 1.420 63.611 62.100 0.151 0.000 1.136 97 T CB -0.487 68.481 68.868 0.166 0.000 0.874 97 T HN 0.358 nan 8.240 nan 0.000 0.466 98 N N 1.302 120.098 118.700 0.159 0.000 2.142 98 N HA -0.049 4.691 4.740 0.001 0.000 0.186 98 N C 2.015 177.567 175.510 0.069 0.000 1.023 98 N CA 1.286 54.395 53.050 0.098 0.000 0.852 98 N CB -0.241 38.201 38.487 -0.074 0.000 0.998 98 N HN 0.491 nan 8.380 nan 0.000 0.424 99 I N 1.268 121.832 120.570 -0.010 0.000 2.226 99 I HA -0.213 3.957 4.170 0.001 0.000 0.245 99 I C 2.574 178.620 176.117 -0.118 0.000 1.100 99 I CA 0.995 62.183 61.300 -0.186 0.000 1.374 99 I CB -0.348 37.444 38.000 -0.347 0.000 1.057 99 I HN 0.148 nan 8.210 nan 0.000 0.413 100 A N 0.920 123.730 122.820 -0.017 0.000 1.877 100 A HA -0.275 4.046 4.320 0.001 0.000 0.216 100 A C 2.232 179.842 177.584 0.044 0.000 1.186 100 A CA 1.546 53.593 52.037 0.016 0.000 0.620 100 A CB -1.027 18.005 19.000 0.053 0.000 0.822 100 A HN 0.442 nan 8.150 nan 0.000 0.443 101 F N 0.365 120.284 119.950 -0.052 0.000 2.065 101 F HA -0.233 4.294 4.527 0.001 0.000 0.298 101 F C 2.174 177.898 175.800 -0.128 0.000 1.112 101 F CA 2.165 60.128 58.000 -0.062 0.000 1.212 101 F CB -0.336 38.642 39.000 -0.036 0.000 0.975 101 F HN 0.120 nan 8.300 nan 0.000 0.476 102 M N 0.273 119.594 119.600 -0.464 0.000 2.296 102 M HA -0.118 4.362 4.480 0.001 0.000 0.265 102 M C 1.966 177.775 176.300 -0.818 0.000 1.064 102 M CA 1.147 56.024 55.300 -0.705 0.000 1.109 102 M CB -1.233 31.151 32.600 -0.361 0.000 1.396 102 M HN 0.171 nan 8.290 nan 0.000 0.430 103 E N 0.078 119.973 120.200 -0.508 0.000 2.077 103 E HA -0.087 4.264 4.350 0.001 0.000 0.193 103 E C 2.148 178.629 176.600 -0.198 0.000 0.989 103 E CA 1.190 57.380 56.400 -0.351 0.000 0.800 103 E CB -0.459 29.204 29.700 -0.061 0.000 0.746 103 E HN 0.407 nan 8.360 nan 0.000 0.452 104 S N 0.742 116.328 115.700 -0.189 0.000 2.382 104 S HA -0.096 4.375 4.470 0.001 0.000 0.228 104 S C 2.280 176.757 174.600 -0.205 0.000 1.027 104 S CA 0.943 59.077 58.200 -0.109 0.000 0.991 104 S CB -0.210 62.974 63.200 -0.026 0.000 0.823 104 S HN 0.050 nan 8.310 nan 0.000 0.469 105 V N 1.902 121.537 119.914 -0.465 0.000 2.343 105 V HA -0.227 3.894 4.120 0.001 0.000 0.247 105 V C 2.066 177.965 176.094 -0.325 0.000 1.051 105 V CA 1.753 63.723 62.300 -0.550 0.000 1.036 105 V CB -0.904 30.324 31.823 -0.992 0.000 0.654 105 V HN 0.622 nan 8.190 nan 0.000 0.451 106 H N 0.064 118.932 119.070 -0.337 0.000 2.319 106 H HA -0.169 4.388 4.556 0.001 0.000 0.299 106 H C 2.382 177.678 175.328 -0.053 0.000 1.092 106 H CA 1.168 57.129 56.048 -0.146 0.000 1.302 106 H CB -0.107 29.655 29.762 -0.001 0.000 1.373 106 H HN 0.484 nan 8.280 nan 0.000 0.497 107 A N 1.431 124.372 122.820 0.203 0.000 1.883 107 A HA -0.229 4.091 4.320 0.001 0.000 0.217 107 A C 2.224 179.904 177.584 0.159 0.000 1.186 107 A CA 1.833 54.032 52.037 0.269 0.000 0.624 107 A CB -0.504 18.621 19.000 0.208 0.000 0.822 107 A HN 0.336 nan 8.150 nan 0.000 0.444 108 K N 0.344 120.761 120.400 0.028 0.000 2.152 108 K HA -0.165 4.155 4.320 0.001 0.000 0.206 108 K C 2.256 178.815 176.600 -0.068 0.000 1.048 108 K CA 1.752 58.031 56.287 -0.014 0.000 0.933 108 K CB -0.203 32.259 32.500 -0.063 0.000 0.721 108 K HN 0.623 nan 8.250 nan 0.000 0.447 109 S N -0.469 115.138 115.700 -0.155 0.000 2.382 109 S HA -0.177 4.293 4.470 0.001 0.000 0.228 109 S C 1.842 176.237 174.600 -0.342 0.000 1.027 109 S CA 0.867 58.929 58.200 -0.229 0.000 0.991 109 S CB -0.609 62.471 63.200 -0.199 0.000 0.823 109 S HN 0.391 nan 8.310 nan 0.000 0.469 110 Y N 2.210 122.382 120.300 -0.213 0.000 2.242 110 Y HA 0.062 4.613 4.550 0.001 0.000 0.291 110 Y C 3.128 178.717 175.900 -0.518 0.000 1.137 110 Y CA 0.948 58.778 58.100 -0.450 0.000 1.181 110 Y CB -0.879 37.316 38.460 -0.442 0.000 0.989 110 Y HN 0.265 nan 8.280 nan 0.000 0.527 111 S N -0.436 115.210 115.700 -0.090 0.000 2.399 111 S HA -0.251 4.220 4.470 0.001 0.000 0.231 111 S C 2.017 176.633 174.600 0.027 0.000 1.022 111 S CA 1.378 59.595 58.200 0.028 0.000 0.983 111 S CB -0.276 62.994 63.200 0.116 0.000 0.803 111 S HN 0.462 nan 8.310 nan 0.000 0.480 112 Q N 1.328 121.107 119.800 -0.035 0.000 2.084 112 Q HA 0.001 4.342 4.340 0.001 0.000 0.202 112 Q C 1.819 177.807 176.000 -0.021 0.000 0.978 112 Q CA 1.512 57.300 55.803 -0.025 0.000 0.844 112 Q CB -0.424 28.282 28.738 -0.053 0.000 0.898 112 Q HN 0.559 nan 8.270 nan 0.000 0.426 113 I N -0.289 120.241 120.570 -0.067 0.000 2.163 113 I HA -0.246 3.924 4.170 0.001 0.000 0.243 113 I C 1.626 177.809 176.117 0.110 0.000 1.085 113 I CA 0.880 62.163 61.300 -0.027 0.000 1.347 113 I CB -0.307 37.663 38.000 -0.050 0.000 1.044 113 I HN 0.216 nan 8.210 nan 0.000 0.408 114 F N 0.633 120.595 119.950 0.020 0.000 2.186 114 F HA -0.174 4.354 4.527 0.001 0.000 0.299 114 F C 2.980 178.772 175.800 -0.013 0.000 1.090 114 F CA 1.418 59.430 58.000 0.021 0.000 1.307 114 F CB -1.363 37.727 39.000 0.150 0.000 1.019 114 F HN 0.159 nan 8.300 nan 0.000 0.489 115 S N -0.937 114.884 115.700 0.200 0.000 2.406 115 S HA -0.127 4.344 4.470 0.001 0.000 0.228 115 S C 1.933 176.555 174.600 0.037 0.000 1.020 115 S CA 1.673 59.937 58.200 0.106 0.000 0.965 115 S CB -0.639 62.612 63.200 0.084 0.000 0.798 115 S HN 0.314 nan 8.310 nan 0.000 0.488 116 T N 2.216 116.772 114.554 0.004 0.000 2.857 116 T HA 0.202 4.553 4.350 0.001 0.000 0.266 116 T C 1.575 176.218 174.700 -0.096 0.000 1.048 116 T CA 1.373 63.448 62.100 -0.042 0.000 1.139 116 T CB -0.200 68.632 68.868 -0.059 0.000 0.874 116 T HN 0.364 nan 8.240 nan 0.000 0.455 117 L N -0.516 120.595 121.223 -0.186 0.000 2.537 117 L HA 0.290 4.631 4.340 0.001 0.000 0.224 117 L C 0.438 177.142 176.870 -0.276 0.000 1.065 117 L CA -0.049 54.545 54.840 -0.410 0.000 0.860 117 L CB 0.376 41.854 42.059 -0.969 0.000 1.086 117 L HN 0.250 nan 8.230 nan 0.000 0.482 118 C N -0.534 118.690 119.300 -0.127 0.000 2.595 118 C HA 0.586 5.046 4.460 0.001 0.000 0.338 118 C C 0.880 175.887 174.990 0.029 0.000 1.219 118 C CA -1.122 57.890 59.018 -0.009 0.000 1.811 118 C CB 1.636 29.327 27.740 -0.081 0.000 2.313 118 C HN 0.404 nan 8.230 nan 0.000 0.499 119 S N 0.320 116.049 115.700 0.049 0.000 2.652 119 S HA 0.209 4.680 4.470 0.001 0.000 0.270 119 S C 0.772 175.392 174.600 0.033 0.000 1.243 119 S CA -0.004 58.221 58.200 0.041 0.000 0.999 119 S CB 0.806 64.032 63.200 0.044 0.000 0.973 119 S HN 0.732 nan 8.310 nan 0.000 0.544 120 T N 1.993 116.569 114.554 0.036 0.000 2.759 120 T HA -0.070 4.281 4.350 0.001 0.000 0.269 120 T C 2.077 176.800 174.700 0.040 0.000 1.042 120 T CA 1.744 63.868 62.100 0.040 0.000 1.140 120 T CB -0.844 68.044 68.868 0.033 0.000 0.864 120 T HN 0.833 nan 8.240 nan 0.000 0.455 121 A N 1.298 124.137 122.820 0.032 0.000 1.929 121 A HA -0.064 4.257 4.320 0.001 0.000 0.216 121 A C 2.155 179.757 177.584 0.029 0.000 1.176 121 A CA 1.373 53.430 52.037 0.032 0.000 0.628 121 A CB -0.407 18.608 19.000 0.024 0.000 0.816 121 A HN 0.555 nan 8.150 nan 0.000 0.444 122 E N -0.193 120.015 120.200 0.014 0.000 2.106 122 E HA -0.128 4.223 4.350 0.001 0.000 0.192 122 E C 1.804 178.379 176.600 -0.043 0.000 0.984 122 E CA 1.150 57.541 56.400 -0.016 0.000 0.806 122 E CB -0.269 29.423 29.700 -0.014 0.000 0.750 122 E HN 0.703 nan 8.360 nan 0.000 0.458 123 I N 1.576 122.134 120.570 -0.020 0.000 2.142 123 I HA -0.262 3.909 4.170 0.001 0.000 0.240 123 I C 1.802 178.070 176.117 0.253 0.000 1.078 123 I CA 1.071 62.404 61.300 0.055 0.000 1.343 123 I CB -0.234 37.848 38.000 0.137 0.000 1.046 123 I HN 0.015 nan 8.210 nan 0.000 0.405 124 D N 0.871 121.375 120.400 0.173 0.000 2.149 124 D HA -0.181 4.460 4.640 0.001 0.000 0.198 124 D C 1.758 178.173 176.300 0.192 0.000 0.990 124 D CA 1.213 55.326 54.000 0.187 0.000 0.839 124 D CB -0.423 40.438 40.800 0.102 0.000 0.948 124 D HN 0.322 nan 8.370 nan 0.000 0.460 125 D N 0.460 120.933 120.400 0.122 0.000 2.117 125 D HA -0.088 4.553 4.640 0.001 0.000 0.197 125 D C 2.045 178.436 176.300 0.151 0.000 0.987 125 D CA 1.257 55.321 54.000 0.107 0.000 0.829 125 D CB -0.252 40.573 40.800 0.042 0.000 0.961 125 D HN 0.151 nan 8.370 nan 0.000 0.460 126 A N 0.206 123.090 122.820 0.107 0.000 1.873 126 A HA -0.132 4.189 4.320 0.001 0.000 0.215 126 A C 2.096 179.804 177.584 0.207 0.000 1.186 126 A CA 0.913 52.999 52.037 0.082 0.000 0.616 126 A CB -0.996 17.941 19.000 -0.104 0.000 0.823 126 A HN 0.134 nan 8.150 nan 0.000 0.442 127 F N -0.267 119.817 119.950 0.222 0.000 2.171 127 F HA -0.111 4.417 4.527 0.001 0.000 0.300 127 F C 2.482 178.392 175.800 0.183 0.000 1.090 127 F CA 1.789 59.920 58.000 0.220 0.000 1.293 127 F CB -0.188 38.918 39.000 0.176 0.000 1.013 127 F HN 0.180 nan 8.300 nan 0.000 0.486 128 R N -0.478 120.213 120.500 0.318 0.000 2.075 128 R HA -0.236 4.105 4.340 0.001 0.000 0.232 128 R C 2.258 178.674 176.300 0.193 0.000 1.126 128 R CA 1.810 58.037 56.100 0.211 0.000 0.963 128 R CB -0.810 29.587 30.300 0.163 0.000 0.858 128 R HN 0.475 nan 8.270 nan 0.000 0.435 129 W N 1.569 122.897 121.300 0.046 0.000 2.338 129 W HA -0.250 4.411 4.660 0.001 0.000 0.304 129 W C 2.312 178.849 176.519 0.029 0.000 1.212 129 W CA 2.204 59.560 57.345 0.020 0.000 1.264 129 W CB -0.482 28.972 29.460 -0.010 0.000 1.142 129 W HN 0.192 nan 8.180 nan 0.000 0.512 130 S N -0.015 115.689 115.700 0.006 0.000 2.399 130 S HA -0.232 4.239 4.470 0.001 0.000 0.231 130 S C 1.644 176.100 174.600 -0.239 0.000 1.022 130 S CA 1.540 59.559 58.200 -0.302 0.000 0.983 130 S CB -0.636 62.581 63.200 0.028 0.000 0.803 130 S HN 0.417 nan 8.310 nan 0.000 0.480 131 E N 1.212 121.364 120.200 -0.081 0.000 2.152 131 E HA -0.007 4.343 4.350 0.001 0.000 0.192 131 E C 1.858 178.393 176.600 -0.109 0.000 0.983 131 E CA 1.002 57.372 56.400 -0.049 0.000 0.818 131 E CB -0.149 29.568 29.700 0.029 0.000 0.758 131 E HN 0.799 nan 8.360 nan 0.000 0.467 132 E N 0.470 120.573 120.200 -0.163 0.000 2.364 132 E HA 0.020 4.371 4.350 0.001 0.000 0.196 132 E C 0.805 177.268 176.600 -0.228 0.000 0.990 132 E CA -0.281 56.032 56.400 -0.146 0.000 0.886 132 E CB 0.286 29.939 29.700 -0.077 0.000 0.866 132 E HN 0.028 nan 8.360 nan 0.000 0.493 133 N N 1.805 120.241 118.700 -0.440 0.000 2.475 133 N HA -0.031 4.710 4.740 0.001 0.000 0.267 133 N C 0.978 176.343 175.510 -0.242 0.000 1.169 133 N CA 0.023 52.807 53.050 -0.444 0.000 0.947 133 N CB 0.878 38.827 38.487 -0.897 0.000 1.061 133 N HN 0.135 nan 8.380 nan 0.000 0.466 134 R N 3.834 124.260 120.500 -0.124 0.000 2.148 134 R HA -0.030 4.311 4.340 0.001 0.000 0.223 134 R C 0.747 177.008 176.300 -0.065 0.000 1.088 134 R CA 1.477 57.529 56.100 -0.081 0.000 0.985 134 R CB -0.221 30.052 30.300 -0.045 0.000 0.880 134 R HN 0.544 nan 8.270 nan 0.000 0.451 135 N N 0.621 119.307 118.700 -0.024 0.000 2.188 135 N HA -0.107 4.633 4.740 0.001 0.000 0.184 135 N C 1.532 176.959 175.510 -0.139 0.000 1.018 135 N CA 0.959 54.000 53.050 -0.015 0.000 0.858 135 N CB -0.063 38.496 38.487 0.121 0.000 0.989 135 N HN 0.093 nan 8.380 nan 0.000 0.426 136 L N 0.969 122.091 121.223 -0.168 0.000 2.056 136 L HA -0.084 4.257 4.340 0.001 0.000 0.207 136 L C 1.991 178.737 176.870 -0.207 0.000 1.078 136 L CA 1.626 56.302 54.840 -0.272 0.000 0.749 136 L CB -0.412 41.474 42.059 -0.287 0.000 0.901 136 L HN 0.129 nan 8.230 nan 0.000 0.433 137 Q N -0.491 119.207 119.800 -0.170 0.000 2.124 137 Q HA -0.229 4.111 4.340 0.001 0.000 0.202 137 Q C 2.440 178.379 176.000 -0.102 0.000 0.977 137 Q CA 1.461 57.190 55.803 -0.123 0.000 0.850 137 Q CB -0.386 28.290 28.738 -0.103 0.000 0.901 137 Q HN 0.383 nan 8.270 nan 0.000 0.429 138 R N 1.844 122.285 120.500 -0.098 0.000 2.075 138 R HA -0.130 4.211 4.340 0.001 0.000 0.232 138 R C 2.178 178.421 176.300 -0.094 0.000 1.126 138 R CA 1.979 58.032 56.100 -0.078 0.000 0.963 138 R CB -0.273 29.993 30.300 -0.057 0.000 0.858 138 R HN 0.315 nan 8.270 nan 0.000 0.435 139 K N -0.532 119.789 120.400 -0.132 0.000 2.097 139 K HA -0.056 4.265 4.320 0.001 0.000 0.206 139 K C 1.901 178.416 176.600 -0.142 0.000 1.049 139 K CA 1.626 57.824 56.287 -0.147 0.000 0.933 139 K CB -0.362 32.008 32.500 -0.217 0.000 0.717 139 K HN 0.160 nan 8.250 nan 0.000 0.442 140 A N 2.568 125.306 122.820 -0.137 0.000 1.898 140 A HA -0.203 4.118 4.320 0.001 0.000 0.216 140 A C 2.115 179.640 177.584 -0.099 0.000 1.181 140 A CA 1.586 53.555 52.037 -0.113 0.000 0.620 140 A CB -0.578 18.369 19.000 -0.089 0.000 0.819 140 A HN 0.709 nan 8.150 nan 0.000 0.442 141 E N -0.148 120.003 120.200 -0.081 0.000 2.150 141 E HA -0.139 4.212 4.350 0.001 0.000 0.193 141 E C 1.864 178.421 176.600 -0.073 0.000 0.985 141 E CA 1.214 57.576 56.400 -0.063 0.000 0.814 141 E CB -0.453 29.222 29.700 -0.042 0.000 0.752 141 E HN 0.613 nan 8.360 nan 0.000 0.466 142 I N 2.050 122.570 120.570 -0.082 0.000 2.179 142 I HA -0.242 3.929 4.170 0.001 0.000 0.242 142 I C 2.784 178.822 176.117 -0.132 0.000 1.088 142 I CA 1.405 62.658 61.300 -0.078 0.000 1.357 142 I CB -0.238 37.721 38.000 -0.067 0.000 1.051 142 I HN 0.164 nan 8.210 nan 0.000 0.409 143 V N -0.890 118.896 119.914 -0.213 0.000 2.453 143 V HA -0.154 3.966 4.120 0.001 0.000 0.247 143 V C 2.216 177.961 176.094 -0.582 0.000 1.048 143 V CA 1.244 63.277 62.300 -0.444 0.000 1.049 143 V CB -0.777 30.729 31.823 -0.528 0.000 0.672 143 V HN 0.330 nan 8.190 nan 0.000 0.457 144 L N 0.340 121.385 121.223 -0.298 0.000 2.083 144 L HA -0.202 4.139 4.340 0.001 0.000 0.209 144 L C 2.979 179.828 176.870 -0.035 0.000 1.083 144 L CA 2.373 57.146 54.840 -0.112 0.000 0.752 144 L CB -0.690 41.357 42.059 -0.020 0.000 0.899 144 L HN 0.500 nan 8.230 nan 0.000 0.433 145 Q N -0.637 119.134 119.800 -0.047 0.000 2.124 145 Q HA -0.232 4.108 4.340 0.001 0.000 0.202 145 Q C 2.363 178.381 176.000 0.030 0.000 0.977 145 Q CA 1.963 57.768 55.803 0.003 0.000 0.850 145 Q CB -0.032 28.707 28.738 0.003 0.000 0.901 145 Q HN 0.372 nan 8.270 nan 0.000 0.429 146 S N -0.894 114.810 115.700 0.007 0.000 2.368 146 S HA -0.119 4.352 4.470 0.001 0.000 0.224 146 S C 1.696 176.412 174.600 0.194 0.000 1.029 146 S CA 0.824 59.071 58.200 0.078 0.000 0.988 146 S CB -0.340 62.904 63.200 0.074 0.000 0.838 146 S HN 0.557 nan 8.310 nan 0.000 0.462 147 Y N 1.555 121.886 120.300 0.052 0.000 2.274 147 Y HA 0.101 4.652 4.550 0.001 0.000 0.290 147 Y C 2.451 178.372 175.900 0.035 0.000 1.145 147 Y CA 0.761 58.889 58.100 0.045 0.000 1.203 147 Y CB -0.601 37.889 38.460 0.049 0.000 0.984 147 Y HN 0.291 nan 8.280 nan 0.000 0.533 148 R N -0.337 120.277 120.500 0.189 0.000 2.317 148 R HA 0.186 4.527 4.340 0.001 0.000 0.208 148 R C 1.378 177.723 176.300 0.075 0.000 0.914 148 R CA 0.292 56.458 56.100 0.111 0.000 1.060 148 R CB -0.045 30.307 30.300 0.086 0.000 1.015 148 R HN 0.185 nan 8.270 nan 0.000 0.498 149 G N 0.940 109.786 108.800 0.076 0.000 2.508 149 G HA2 -0.012 3.949 3.960 0.001 0.000 0.278 149 G HA3 -0.012 3.949 3.960 0.001 0.000 0.278 149 G C -0.073 174.847 174.900 0.033 0.000 1.389 149 G CA -0.231 44.896 45.100 0.045 0.000 1.050 149 G HN 0.266 nan 8.290 nan 0.000 0.522 150 D N -1.832 118.576 120.400 0.013 0.000 2.593 150 D HA 0.105 4.746 4.640 0.001 0.000 0.241 150 D C -0.176 176.118 176.300 -0.010 0.000 1.257 150 D CA -0.216 53.787 54.000 0.005 0.000 0.828 150 D CB 0.080 40.882 40.800 0.002 0.000 1.049 150 D HN 0.424 nan 8.370 nan 0.000 0.490 151 E N 1.080 121.270 120.200 -0.016 0.000 2.255 151 E HA 0.229 4.580 4.350 0.001 0.000 0.245 151 E C -2.076 174.513 176.600 -0.019 0.000 0.909 151 E CA -1.911 54.464 56.400 -0.041 0.000 0.747 151 E CB 2.068 31.709 29.700 -0.097 0.000 1.215 151 E HN -0.073 nan 8.360 nan 0.000 0.424 152 P HA -0.166 nan 4.420 nan 0.000 0.215 152 P C 1.151 178.486 177.300 0.058 0.000 1.153 152 P CA 1.025 64.138 63.100 0.021 0.000 0.853 152 P CB 0.327 32.031 31.700 0.005 0.000 0.788 153 L N -0.838 120.423 121.223 0.063 0.000 2.109 153 L HA -0.096 4.245 4.340 0.001 0.000 0.207 153 L C 2.338 179.326 176.870 0.196 0.000 1.086 153 L CA 1.395 56.351 54.840 0.194 0.000 0.760 153 L CB -0.711 41.447 42.059 0.164 0.000 0.910 153 L HN -0.054 nan 8.230 nan 0.000 0.437 154 K N 0.037 120.439 120.400 0.002 0.000 2.097 154 K HA -0.208 4.113 4.320 0.001 0.000 0.206 154 K C 2.237 178.890 176.600 0.089 0.000 1.049 154 K CA 1.166 57.373 56.287 -0.133 0.000 0.933 154 K CB -0.170 31.998 32.500 -0.553 0.000 0.717 154 K HN 0.210 nan 8.250 nan 0.000 0.442 155 R N 1.766 122.330 120.500 0.108 0.000 2.092 155 R HA -0.118 4.223 4.340 0.001 0.000 0.231 155 R C 1.660 178.086 176.300 0.210 0.000 1.119 155 R CA 1.495 57.720 56.100 0.208 0.000 0.970 155 R CB 0.086 30.484 30.300 0.162 0.000 0.864 155 R HN 0.051 nan 8.270 nan 0.000 0.440 156 K N -0.033 120.453 120.400 0.144 0.000 2.155 156 K HA -0.033 4.287 4.320 0.001 0.000 0.203 156 K C 1.998 178.599 176.600 0.002 0.000 1.052 156 K CA 1.152 57.502 56.287 0.105 0.000 0.948 156 K CB 0.128 32.726 32.500 0.163 0.000 0.728 156 K HN 0.024 nan 8.250 nan 0.000 0.448 157 V N 1.459 121.334 119.914 -0.064 0.000 2.295 157 V HA -0.269 3.852 4.120 0.001 0.000 0.246 157 V C 2.361 178.472 176.094 0.029 0.000 1.049 157 V CA 2.132 64.344 62.300 -0.146 0.000 1.024 157 V CB -0.685 31.125 31.823 -0.022 0.000 0.648 157 V HN 0.345 nan 8.190 nan 0.000 0.447 158 A N -0.679 122.231 122.820 0.149 0.000 1.902 158 A HA -0.239 4.082 4.320 0.001 0.000 0.217 158 A C 2.566 180.278 177.584 0.212 0.000 1.181 158 A CA 2.303 54.425 52.037 0.142 0.000 0.623 158 A CB -0.774 18.292 19.000 0.111 0.000 0.818 158 A HN 0.490 nan 8.150 nan 0.000 0.443 159 S N -1.021 114.882 115.700 0.339 0.000 2.368 159 S HA -0.123 4.347 4.470 0.001 0.000 0.224 159 S C 2.028 176.782 174.600 0.256 0.000 1.029 159 S CA 2.081 60.507 58.200 0.377 0.000 0.988 159 S CB -0.590 62.767 63.200 0.263 0.000 0.838 159 S HN 0.610 nan 8.310 nan 0.000 0.462 160 T N 2.693 117.345 114.554 0.163 0.000 2.788 160 T HA 0.057 4.408 4.350 0.001 0.000 0.268 160 T C 1.705 176.505 174.700 0.167 0.000 1.044 160 T CA 1.245 63.431 62.100 0.142 0.000 1.139 160 T CB -0.317 68.573 68.868 0.037 0.000 0.867 160 T HN 0.316 nan 8.240 nan 0.000 0.454 161 L N 0.268 121.575 121.223 0.140 0.000 2.156 161 L HA 0.058 4.399 4.340 0.001 0.000 0.208 161 L C 2.409 179.436 176.870 0.262 0.000 1.095 161 L CA 0.732 55.684 54.840 0.186 0.000 0.770 161 L CB -0.467 41.657 42.059 0.108 0.000 0.914 161 L HN 0.237 nan 8.230 nan 0.000 0.439 162 L N -0.458 120.898 121.223 0.221 0.000 1.994 162 L HA -0.194 4.146 4.340 0.001 0.000 0.208 162 L C 2.744 179.820 176.870 0.342 0.000 1.071 162 L CA 1.515 56.478 54.840 0.205 0.000 0.745 162 L CB -0.196 41.992 42.059 0.215 0.000 0.892 162 L HN 0.215 nan 8.230 nan 0.000 0.431 163 E N -0.294 120.164 120.200 0.430 0.000 2.028 163 E HA -0.143 4.208 4.350 0.001 0.000 0.191 163 E C 2.182 179.081 176.600 0.499 0.000 0.988 163 E CA 1.656 58.386 56.400 0.550 0.000 0.799 163 E CB -0.215 29.758 29.700 0.455 0.000 0.755 163 E HN 0.497 nan 8.360 nan 0.000 0.447 164 S N -0.196 115.715 115.700 0.351 0.000 2.501 164 S HA 0.036 4.507 4.470 0.001 0.000 0.220 164 S C 1.253 175.995 174.600 0.237 0.000 0.997 164 S CA 0.159 58.499 58.200 0.233 0.000 0.919 164 S CB 0.110 63.385 63.200 0.125 0.000 0.778 164 S HN 0.203 nan 8.310 nan 0.000 0.523 165 F N 1.362 121.383 119.950 0.118 0.000 2.532 165 F HA 0.405 4.933 4.527 0.001 0.000 0.276 165 F C 1.379 177.222 175.800 0.071 0.000 0.911 165 F CA 0.117 58.162 58.000 0.075 0.000 1.196 165 F CB -0.505 38.537 39.000 0.069 0.000 1.087 165 F HN -0.032 nan 8.300 nan 0.000 0.775 166 L N -0.574 120.507 121.223 -0.238 0.000 2.027 166 L HA -0.167 4.174 4.340 0.001 0.000 0.206 166 L C 2.399 179.100 176.870 -0.281 0.000 1.074 166 L CA 1.714 56.320 54.840 -0.391 0.000 0.745 166 L CB -0.906 40.997 42.059 -0.260 0.000 0.898 166 L HN 0.158 nan 8.230 nan 0.000 0.433 167 F N -1.027 118.840 119.950 -0.139 0.000 2.060 167 F HA -0.266 4.262 4.527 0.001 0.000 0.295 167 F C 2.555 177.939 175.800 -0.693 0.000 1.120 167 F CA 1.403 59.236 58.000 -0.279 0.000 1.205 167 F CB -0.421 38.513 39.000 -0.111 0.000 0.986 167 F HN -0.135 nan 8.300 nan 0.000 0.470 168 Y N 0.298 120.417 120.300 -0.301 0.000 2.181 168 Y HA -0.335 4.216 4.550 0.001 0.000 0.284 168 Y C 2.675 178.458 175.900 -0.196 0.000 1.179 168 Y CA 1.884 59.793 58.100 -0.320 0.000 1.179 168 Y CB -0.727 37.742 38.460 0.015 0.000 0.973 168 Y HN -0.035 nan 8.280 nan 0.000 0.519 169 S N -1.001 114.659 115.700 -0.066 0.000 2.402 169 S HA -0.144 4.327 4.470 0.001 0.000 0.229 169 S C 2.179 176.931 174.600 0.253 0.000 1.021 169 S CA 1.028 59.261 58.200 0.055 0.000 0.974 169 S CB -0.663 62.432 63.200 -0.175 0.000 0.800 169 S HN 0.649 nan 8.310 nan 0.000 0.484 170 G N -0.032 108.815 108.800 0.077 0.000 2.650 170 G HA2 -0.016 3.944 3.960 0.001 0.000 0.214 170 G HA3 -0.016 3.944 3.960 0.001 0.000 0.214 170 G C 0.667 175.820 174.900 0.421 0.000 1.136 170 G CA -0.006 45.238 45.100 0.241 0.000 0.789 170 G HN 0.450 nan 8.290 nan 0.000 0.536 171 F N -0.449 119.757 119.950 0.426 0.000 2.771 171 F HA 0.153 4.681 4.527 0.001 0.000 0.299 171 F C 1.919 177.905 175.800 0.310 0.000 1.177 171 F CA -1.218 56.988 58.000 0.343 0.000 1.450 171 F CB -0.894 38.222 39.000 0.195 0.000 1.114 171 F HN 0.295 nan 8.300 nan 0.000 0.587 172 Y N 0.334 120.858 120.300 0.373 0.000 2.128 172 Y HA -0.250 4.301 4.550 0.001 0.000 0.284 172 Y C 2.350 178.286 175.900 0.060 0.000 1.154 172 Y CA 1.519 59.614 58.100 -0.007 0.000 1.149 172 Y CB -0.337 38.052 38.460 -0.119 0.000 0.976 172 Y HN 0.039 nan 8.280 nan 0.000 0.505 173 L N 1.140 122.604 121.223 0.402 0.000 1.994 173 L HA -0.088 4.252 4.340 0.001 0.000 0.208 173 L C -0.752 176.266 176.870 0.247 0.000 1.071 173 L CA 1.939 56.953 54.840 0.291 0.000 0.745 173 L CB -1.729 40.524 42.059 0.324 0.000 0.892 173 L HN 0.120 nan 8.230 nan 0.000 0.431 174 P HA -0.158 nan 4.420 nan 0.000 0.220 174 P C 1.754 179.185 177.300 0.218 0.000 1.148 174 P CA 1.478 64.847 63.100 0.448 0.000 0.803 174 P CB -0.177 31.820 31.700 0.495 0.000 0.782 175 M N -2.140 117.501 119.600 0.070 0.000 2.288 175 M HA -0.071 4.410 4.480 0.001 0.000 0.266 175 M C 2.264 178.465 176.300 -0.165 0.000 1.072 175 M CA 1.068 56.323 55.300 -0.075 0.000 1.132 175 M CB -1.670 30.837 32.600 -0.155 0.000 1.386 175 M HN -0.063 nan 8.290 nan 0.000 0.432 176 Y N -0.053 119.996 120.300 -0.418 0.000 2.097 176 Y HA -0.265 4.285 4.550 0.001 0.000 0.282 176 Y C 2.049 177.794 175.900 -0.258 0.000 1.152 176 Y CA 1.800 59.619 58.100 -0.469 0.000 1.136 176 Y CB -0.729 37.365 38.460 -0.610 0.000 0.975 176 Y HN 0.154 nan 8.280 nan 0.000 0.498 177 W N -0.483 120.751 121.300 -0.111 0.000 2.363 177 W HA -0.172 4.489 4.660 0.001 0.000 0.296 177 W C 3.063 179.476 176.519 -0.177 0.000 1.212 177 W CA 1.117 58.347 57.345 -0.191 0.000 1.260 177 W CB -0.682 28.798 29.460 0.034 0.000 1.131 177 W HN 0.087 nan 8.180 nan 0.000 0.530 178 S N 0.316 116.083 115.700 0.112 0.000 2.382 178 S HA -0.205 4.266 4.470 0.001 0.000 0.228 178 S C 2.091 176.662 174.600 -0.048 0.000 1.027 178 S CA 1.876 60.094 58.200 0.030 0.000 0.991 178 S CB -0.711 62.494 63.200 0.008 0.000 0.823 178 S HN 0.262 nan 8.310 nan 0.000 0.469 179 S N 0.872 116.501 115.700 -0.119 0.000 2.447 179 S HA 0.053 4.524 4.470 0.001 0.000 0.233 179 S C 1.543 176.054 174.600 -0.149 0.000 1.006 179 S CA 0.357 58.471 58.200 -0.144 0.000 0.957 179 S CB -0.412 62.678 63.200 -0.183 0.000 0.773 179 S HN 0.583 nan 8.310 nan 0.000 0.507 180 R N 0.964 121.357 120.500 -0.179 0.000 2.388 180 R HA 0.504 4.845 4.340 0.001 0.000 0.247 180 R C 0.892 177.169 176.300 -0.037 0.000 0.931 180 R CA 0.369 56.395 56.100 -0.123 0.000 1.082 180 R CB -0.123 30.071 30.300 -0.176 0.000 1.135 180 R HN 0.466 nan 8.270 nan 0.000 0.525 181 A N 1.419 124.224 122.820 -0.025 0.000 2.872 181 A HA -0.256 4.065 4.320 0.001 0.000 0.273 181 A C -0.260 177.332 177.584 0.013 0.000 1.442 181 A CA 1.305 53.337 52.037 -0.008 0.000 0.801 181 A CB -1.493 17.497 19.000 -0.017 0.000 1.031 181 A HN 0.339 nan 8.150 nan 0.000 0.582 182 K N -0.969 119.461 120.400 0.050 0.000 2.267 182 K HA 0.739 5.060 4.320 0.001 0.000 0.246 182 K C 0.693 177.332 176.600 0.064 0.000 0.954 182 K CA -0.635 55.676 56.287 0.040 0.000 0.824 182 K CB 1.084 33.603 32.500 0.031 0.000 1.167 182 K HN 0.658 nan 8.250 nan 0.000 0.431 183 L N 1.404 122.639 121.223 0.020 0.000 3.678 183 L HA -0.282 4.059 4.340 0.001 0.000 0.425 183 L C 1.377 178.285 176.870 0.063 0.000 1.240 183 L CA 0.695 55.565 54.840 0.050 0.000 0.876 183 L CB -2.086 40.014 42.059 0.068 0.000 1.766 183 L HN 0.962 nan 8.230 nan 0.000 0.917 184 T N -5.553 109.018 114.554 0.028 0.000 2.995 184 T HA -0.062 4.289 4.350 0.001 0.000 0.269 184 T C 1.449 176.136 174.700 -0.022 0.000 1.091 184 T CA 1.146 63.250 62.100 0.006 0.000 1.128 184 T CB -0.000 68.862 68.868 -0.010 0.000 0.891 184 T HN 0.522 nan 8.240 nan 0.000 0.492 185 N N 0.997 119.681 118.700 -0.026 0.000 2.290 185 N HA -0.023 4.717 4.740 0.001 0.000 0.179 185 N C 1.910 177.375 175.510 -0.075 0.000 1.016 185 N CA 1.374 54.390 53.050 -0.057 0.000 0.871 185 N CB -0.399 38.056 38.487 -0.054 0.000 0.987 185 N HN 0.400 nan 8.380 nan 0.000 0.431 186 T N 1.575 116.108 114.554 -0.035 0.000 2.720 186 T HA -0.109 4.242 4.350 0.001 0.000 0.268 186 T C 2.044 176.714 174.700 -0.051 0.000 1.037 186 T CA 1.392 63.476 62.100 -0.026 0.000 1.144 186 T CB -0.240 68.684 68.868 0.094 0.000 0.864 186 T HN 0.315 nan 8.240 nan 0.000 0.444 187 A N 1.862 124.677 122.820 -0.008 0.000 1.933 187 A HA -0.163 4.157 4.320 0.001 0.000 0.218 187 A C 2.097 179.591 177.584 -0.151 0.000 1.175 187 A CA 1.737 53.750 52.037 -0.040 0.000 0.628 187 A CB -0.566 18.434 19.000 -0.001 0.000 0.814 187 A HN 0.388 nan 8.150 nan 0.000 0.444 188 D N -0.939 119.363 120.400 -0.163 0.000 2.144 188 D HA -0.138 4.503 4.640 0.001 0.000 0.200 188 D C 1.819 177.908 176.300 -0.352 0.000 0.978 188 D CA 1.645 55.507 54.000 -0.229 0.000 0.833 188 D CB -0.294 40.391 40.800 -0.192 0.000 0.961 188 D HN 0.496 nan 8.370 nan 0.000 0.470 189 M N 0.572 119.965 119.600 -0.346 0.000 2.086 189 M HA -0.145 4.336 4.480 0.001 0.000 0.261 189 M C 1.666 177.611 176.300 -0.592 0.000 1.067 189 M CA 1.191 56.200 55.300 -0.484 0.000 1.116 189 M CB -0.026 32.357 32.600 -0.360 0.000 1.348 189 M HN -0.139 nan 8.290 nan 0.000 0.407 190 I N 0.049 120.347 120.570 -0.453 0.000 2.361 190 I HA -0.225 3.946 4.170 0.001 0.000 0.251 190 I C 2.315 178.057 176.117 -0.626 0.000 1.133 190 I CA 1.450 62.448 61.300 -0.504 0.000 1.413 190 I CB -1.467 36.357 38.000 -0.293 0.000 1.073 190 I HN 0.395 nan 8.210 nan 0.000 0.424 191 R N 0.174 120.369 120.500 -0.508 0.000 2.148 191 R HA -0.050 4.291 4.340 0.001 0.000 0.227 191 R C 2.307 178.275 176.300 -0.554 0.000 1.103 191 R CA 0.776 56.591 56.100 -0.475 0.000 0.983 191 R CB -0.146 29.957 30.300 -0.328 0.000 0.874 191 R HN 0.347 nan 8.270 nan 0.000 0.451 192 L N 0.308 121.078 121.223 -0.754 0.000 2.027 192 L HA -0.173 4.168 4.340 0.001 0.000 0.206 192 L C 2.298 178.696 176.870 -0.786 0.000 1.074 192 L CA 1.306 55.529 54.840 -1.029 0.000 0.745 192 L CB -0.440 40.433 42.059 -1.977 0.000 0.898 192 L HN 0.162 nan 8.230 nan 0.000 0.433 193 I N -0.032 120.076 120.570 -0.771 0.000 2.208 193 I HA -0.324 3.847 4.170 0.001 0.000 0.245 193 I C 2.452 178.224 176.117 -0.576 0.000 1.097 193 I CA 1.593 62.460 61.300 -0.722 0.000 1.363 193 I CB -0.288 37.273 38.000 -0.733 0.000 1.051 193 I HN 0.190 nan 8.210 nan 0.000 0.413 194 I N 0.350 120.507 120.570 -0.688 0.000 2.252 194 I HA -0.273 3.898 4.170 0.001 0.000 0.245 194 I C 2.794 178.764 176.117 -0.244 0.000 1.102 194 I CA 1.188 62.148 61.300 -0.567 0.000 1.385 194 I CB -0.372 37.239 38.000 -0.648 0.000 1.064 194 I HN 0.164 nan 8.210 nan 0.000 0.414 195 R N 0.806 121.155 120.500 -0.252 0.000 2.120 195 R HA -0.191 4.150 4.340 0.001 0.000 0.234 195 R C 1.630 177.879 176.300 -0.086 0.000 1.123 195 R CA 1.734 57.752 56.100 -0.136 0.000 0.975 195 R CB -0.084 30.114 30.300 -0.171 0.000 0.866 195 R HN 0.359 nan 8.270 nan 0.000 0.446 196 D N -0.067 120.265 120.400 -0.113 0.000 2.120 196 D HA -0.109 4.532 4.640 0.001 0.000 0.202 196 D C 1.714 177.763 176.300 -0.419 0.000 0.972 196 D CA 0.930 54.828 54.000 -0.170 0.000 0.837 196 D CB -0.173 40.634 40.800 0.013 0.000 0.989 196 D HN 0.149 nan 8.370 nan 0.000 0.469 197 E N 1.097 121.149 120.200 -0.245 0.000 2.085 197 E HA -0.126 4.225 4.350 0.001 0.000 0.194 197 E C 1.986 178.721 176.600 0.225 0.000 0.994 197 E CA 1.201 57.583 56.400 -0.031 0.000 0.801 197 E CB -0.317 29.480 29.700 0.162 0.000 0.743 197 E HN 0.214 nan 8.360 nan 0.000 0.453 198 A N -0.107 122.873 122.820 0.267 0.000 1.940 198 A HA -0.199 4.122 4.320 0.001 0.000 0.219 198 A C 2.422 180.156 177.584 0.249 0.000 1.176 198 A CA 1.771 53.987 52.037 0.298 0.000 0.631 198 A CB -0.616 18.526 19.000 0.237 0.000 0.814 198 A HN 0.182 nan 8.150 nan 0.000 0.446 199 V N -0.694 119.331 119.914 0.185 0.000 2.346 199 V HA -0.215 3.906 4.120 0.001 0.000 0.244 199 V C 2.189 178.549 176.094 0.443 0.000 1.037 199 V CA 1.870 64.332 62.300 0.271 0.000 1.029 199 V CB -1.262 30.666 31.823 0.176 0.000 0.663 199 V HN 0.735 nan 8.190 nan 0.000 0.454 200 H N 0.379 119.614 119.070 0.275 0.000 2.289 200 H HA -0.188 4.369 4.556 0.001 0.000 0.294 200 H C 2.389 177.905 175.328 0.313 0.000 1.095 200 H CA 1.213 57.434 56.048 0.289 0.000 1.256 200 H CB -0.342 29.566 29.762 0.244 0.000 1.359 200 H HN 0.511 nan 8.280 nan 0.000 0.487 201 G N 0.039 109.102 108.800 0.438 0.000 2.404 201 G HA2 -0.329 3.631 3.960 0.001 0.000 0.215 201 G HA3 -0.329 3.631 3.960 0.001 0.000 0.215 201 G C 1.530 176.605 174.900 0.292 0.000 1.174 201 G CA 0.821 46.119 45.100 0.331 0.000 0.780 201 G HN 0.468 nan 8.290 nan 0.000 0.537 202 Y N 0.371 120.808 120.300 0.228 0.000 2.069 202 Y HA -0.316 4.235 4.550 0.001 0.000 0.278 202 Y C 2.466 178.532 175.900 0.276 0.000 1.175 202 Y CA 2.222 60.450 58.100 0.214 0.000 1.134 202 Y CB -0.622 37.947 38.460 0.180 0.000 0.965 202 Y HN 0.245 nan 8.280 nan 0.000 0.498 203 Y N 0.251 120.557 120.300 0.011 0.000 2.163 203 Y HA -0.177 4.373 4.550 0.001 0.000 0.288 203 Y C 2.277 178.201 175.900 0.039 0.000 1.136 203 Y CA 1.855 59.922 58.100 -0.056 0.000 1.147 203 Y CB -0.670 37.887 38.460 0.163 0.000 0.987 203 Y HN 0.212 nan 8.280 nan 0.000 0.509 204 I N -0.234 120.385 120.570 0.081 0.000 2.226 204 I HA -0.257 3.914 4.170 0.001 0.000 0.245 204 I C 2.627 178.750 176.117 0.010 0.000 1.100 204 I CA 1.459 62.760 61.300 0.001 0.000 1.374 204 I CB -0.995 37.072 38.000 0.112 0.000 1.057 204 I HN 0.365 nan 8.210 nan 0.000 0.413 205 G N -0.044 108.775 108.800 0.032 0.000 2.442 205 G HA2 -0.336 3.625 3.960 0.001 0.000 0.219 205 G HA3 -0.336 3.625 3.960 0.001 0.000 0.219 205 G C 1.636 176.556 174.900 0.033 0.000 1.141 205 G CA 0.763 45.887 45.100 0.039 0.000 0.763 205 G HN 0.425 nan 8.290 nan 0.000 0.554 206 Y N 1.368 121.519 120.300 -0.248 0.000 2.200 206 Y HA -0.021 4.529 4.550 0.001 0.000 0.290 206 Y C 2.644 178.420 175.900 -0.207 0.000 1.137 206 Y CA 1.876 59.805 58.100 -0.285 0.000 1.163 206 Y CB 0.121 38.293 38.460 -0.480 0.000 0.988 206 Y HN -0.018 nan 8.280 nan 0.000 0.518 207 K N -0.097 120.236 120.400 -0.111 0.000 2.155 207 K HA -0.152 4.169 4.320 0.001 0.000 0.203 207 K C 2.008 178.535 176.600 -0.122 0.000 1.052 207 K CA 1.174 57.355 56.287 -0.176 0.000 0.948 207 K CB -0.989 31.387 32.500 -0.208 0.000 0.728 207 K HN 0.416 nan 8.250 nan 0.000 0.448 208 F N 2.922 122.766 119.950 -0.177 0.000 2.065 208 F HA -0.274 4.253 4.527 0.001 0.000 0.298 208 F C 2.216 177.901 175.800 -0.193 0.000 1.112 208 F CA 1.766 59.679 58.000 -0.146 0.000 1.212 208 F CB -0.199 38.741 39.000 -0.100 0.000 0.975 208 F HN 0.070 nan 8.300 nan 0.000 0.476 209 Q N -0.393 119.243 119.800 -0.272 0.000 2.084 209 Q HA -0.219 4.121 4.340 0.001 0.000 0.202 209 Q C 2.271 178.015 176.000 -0.427 0.000 0.978 209 Q CA 1.600 57.153 55.803 -0.417 0.000 0.844 209 Q CB -0.286 28.277 28.738 -0.292 0.000 0.898 209 Q HN 0.245 nan 8.270 nan 0.000 0.426 210 R N 0.314 120.556 120.500 -0.430 0.000 2.081 210 R HA -0.096 4.245 4.340 0.001 0.000 0.235 210 R C 2.235 178.367 176.300 -0.280 0.000 1.131 210 R CA 1.590 57.475 56.100 -0.359 0.000 0.960 210 R CB -1.015 29.064 30.300 -0.368 0.000 0.856 210 R HN 0.417 nan 8.270 nan 0.000 0.436 211 G N -0.147 108.481 108.800 -0.286 0.000 2.408 211 G HA2 -0.185 3.775 3.960 0.001 0.000 0.217 211 G HA3 -0.185 3.775 3.960 0.001 0.000 0.217 211 G C 1.392 176.112 174.900 -0.300 0.000 1.150 211 G CA 0.402 45.355 45.100 -0.244 0.000 0.776 211 G HN 0.226 nan 8.290 nan 0.000 0.542 212 L N 0.743 121.690 121.223 -0.459 0.000 2.081 212 L HA -0.173 4.168 4.340 0.001 0.000 0.212 212 L C 3.281 179.997 176.870 -0.256 0.000 1.080 212 L CA 1.130 55.719 54.840 -0.419 0.000 0.754 212 L CB -0.351 41.378 42.059 -0.550 0.000 0.893 212 L HN 0.331 nan 8.230 nan 0.000 0.433 213 A N -0.607 122.072 122.820 -0.234 0.000 2.172 213 A HA -0.046 4.274 4.320 0.001 0.000 0.216 213 A C 2.038 179.544 177.584 -0.131 0.000 1.154 213 A CA 0.939 52.877 52.037 -0.165 0.000 0.701 213 A CB -0.388 18.518 19.000 -0.157 0.000 0.789 213 A HN 0.444 nan 8.150 nan 0.000 0.465 214 L N -0.332 120.808 121.223 -0.138 0.000 2.585 214 L HA 0.113 4.454 4.340 0.001 0.000 0.226 214 L C 0.817 177.632 176.870 -0.091 0.000 1.113 214 L CA -0.097 54.680 54.840 -0.105 0.000 0.876 214 L CB 0.011 42.009 42.059 -0.101 0.000 1.072 214 L HN 0.382 nan 8.230 nan 0.000 0.468 215 V N -3.998 115.856 119.914 -0.101 0.000 3.352 215 V HA 0.545 4.666 4.120 0.001 0.000 0.299 215 V C -0.581 175.470 176.094 -0.070 0.000 1.228 215 V CA -0.954 61.298 62.300 -0.080 0.000 1.017 215 V CB 1.302 33.075 31.823 -0.085 0.000 1.237 215 V HN 0.120 nan 8.190 nan 0.000 0.472 216 D N -0.678 119.689 120.400 -0.056 0.000 2.440 216 D HA 0.258 4.898 4.640 0.001 0.000 0.258 216 D C 0.682 176.957 176.300 -0.043 0.000 1.092 216 D CA 0.037 54.009 54.000 -0.046 0.000 1.016 216 D CB 0.532 41.311 40.800 -0.035 0.000 1.141 216 D HN 0.673 nan 8.370 nan 0.000 0.552 217 D N -0.023 120.357 120.400 -0.034 0.000 2.182 217 D HA -0.189 4.451 4.640 0.001 0.000 0.201 217 D C 1.792 178.082 176.300 -0.016 0.000 0.986 217 D CA 0.907 54.892 54.000 -0.026 0.000 0.847 217 D CB -0.689 40.099 40.800 -0.020 0.000 0.942 217 D HN 0.227 nan 8.370 nan 0.000 0.467 218 V N 0.941 120.846 119.914 -0.016 0.000 2.358 218 V HA -0.214 3.907 4.120 0.001 0.000 0.246 218 V C 2.702 178.792 176.094 -0.008 0.000 1.047 218 V CA 2.153 64.448 62.300 -0.009 0.000 1.035 218 V CB -0.938 30.879 31.823 -0.010 0.000 0.658 218 V HN 0.298 nan 8.190 nan 0.000 0.452 219 T N -0.546 113.998 114.554 -0.017 0.000 2.777 219 T HA -0.173 4.178 4.350 0.001 0.000 0.266 219 T C 2.089 176.783 174.700 -0.010 0.000 1.040 219 T CA 1.336 63.425 62.100 -0.019 0.000 1.141 219 T CB -0.228 68.619 68.868 -0.035 0.000 0.868 219 T HN 0.374 nan 8.240 nan 0.000 0.444 220 R N 0.791 121.279 120.500 -0.019 0.000 2.081 220 R HA -0.004 4.337 4.340 0.001 0.000 0.235 220 R C 2.766 179.090 176.300 0.041 0.000 1.131 220 R CA 1.316 57.414 56.100 -0.004 0.000 0.960 220 R CB -0.414 29.871 30.300 -0.026 0.000 0.856 220 R HN 0.368 nan 8.270 nan 0.000 0.436 221 A N 1.014 123.848 122.820 0.023 0.000 1.930 221 A HA -0.181 4.140 4.320 0.001 0.000 0.217 221 A C 1.840 179.442 177.584 0.030 0.000 1.175 221 A CA 1.309 53.361 52.037 0.026 0.000 0.627 221 A CB -0.264 18.746 19.000 0.017 0.000 0.815 221 A HN 0.324 nan 8.150 nan 0.000 0.443 222 E N -0.272 119.946 120.200 0.030 0.000 2.077 222 E HA -0.150 4.200 4.350 0.001 0.000 0.193 222 E C 1.852 178.496 176.600 0.073 0.000 0.989 222 E CA 1.182 57.605 56.400 0.039 0.000 0.800 222 E CB -0.271 29.441 29.700 0.019 0.000 0.746 222 E HN 0.597 nan 8.360 nan 0.000 0.452 223 L N 0.940 122.219 121.223 0.093 0.000 2.141 223 L HA -0.177 4.164 4.340 0.001 0.000 0.209 223 L C 2.499 179.470 176.870 0.168 0.000 1.094 223 L CA 1.109 56.060 54.840 0.185 0.000 0.763 223 L CB -0.172 42.043 42.059 0.259 0.000 0.908 223 L HN 0.022 nan 8.230 nan 0.000 0.437 224 K N -0.207 120.223 120.400 0.049 0.000 2.057 224 K HA -0.185 4.136 4.320 0.001 0.000 0.206 224 K C 1.672 178.080 176.600 -0.321 0.000 1.050 224 K CA 1.428 57.549 56.287 -0.277 0.000 0.935 224 K CB 0.031 32.392 32.500 -0.232 0.000 0.715 224 K HN 0.229 nan 8.250 nan 0.000 0.439 225 D N -0.126 120.226 120.400 -0.079 0.000 2.092 225 D HA -0.213 4.428 4.640 0.001 0.000 0.193 225 D C 1.725 178.018 176.300 -0.011 0.000 0.994 225 D CA 1.186 55.187 54.000 0.002 0.000 0.828 225 D CB -0.387 40.443 40.800 0.050 0.000 0.963 225 D HN 0.263 nan 8.370 nan 0.000 0.450 226 Y N 1.683 121.929 120.300 -0.090 0.000 2.165 226 Y HA -0.242 4.308 4.550 0.001 0.000 0.286 226 Y C 2.368 178.179 175.900 -0.148 0.000 1.155 226 Y CA 1.907 59.958 58.100 -0.083 0.000 1.164 226 Y CB -0.502 37.935 38.460 -0.038 0.000 0.978 226 Y HN -0.105 nan 8.280 nan 0.000 0.513 227 T N 0.001 114.447 114.554 -0.180 0.000 2.674 227 T HA -0.245 4.105 4.350 0.001 0.000 0.265 227 T C 1.617 176.031 174.700 -0.476 0.000 1.039 227 T CA 2.023 63.914 62.100 -0.350 0.000 1.150 227 T CB -0.862 67.766 68.868 -0.400 0.000 0.864 227 T HN 0.501 nan 8.240 nan 0.000 0.427 228 Y N 1.469 121.422 120.300 -0.579 0.000 2.081 228 Y HA -0.224 4.327 4.550 0.001 0.000 0.280 228 Y C 2.757 178.014 175.900 -1.071 0.000 1.163 228 Y CA 1.219 58.775 58.100 -0.908 0.000 1.135 228 Y CB -0.188 37.785 38.460 -0.812 0.000 0.970 228 Y HN 0.334 nan 8.280 nan 0.000 0.498 229 E N -0.140 119.788 120.200 -0.454 0.000 2.085 229 E HA -0.259 4.092 4.350 0.001 0.000 0.194 229 E C 1.955 178.364 176.600 -0.319 0.000 0.994 229 E CA 1.425 57.635 56.400 -0.316 0.000 0.801 229 E CB -0.277 29.316 29.700 -0.178 0.000 0.743 229 E HN 0.289 nan 8.360 nan 0.000 0.453 230 L N 0.645 121.579 121.223 -0.481 0.000 2.072 230 L HA -0.085 4.256 4.340 0.001 0.000 0.205 230 L C 2.133 178.857 176.870 -0.243 0.000 1.079 230 L CA 1.158 55.744 54.840 -0.424 0.000 0.752 230 L CB -0.449 41.226 42.059 -0.641 0.000 0.906 230 L HN 0.150 nan 8.230 nan 0.000 0.436 231 L N -1.086 119.957 121.223 -0.299 0.000 2.012 231 L HA -0.220 4.121 4.340 0.001 0.000 0.210 231 L C 2.274 179.155 176.870 0.018 0.000 1.073 231 L CA 1.951 56.662 54.840 -0.215 0.000 0.748 231 L CB -0.892 40.988 42.059 -0.297 0.000 0.891 231 L HN 0.188 nan 8.230 nan 0.000 0.431 232 F N 0.365 120.274 119.950 -0.068 0.000 2.134 232 F HA -0.162 4.365 4.527 0.001 0.000 0.299 232 F C 2.690 178.521 175.800 0.051 0.000 1.097 232 F CA 1.461 59.451 58.000 -0.016 0.000 1.264 232 F CB -1.170 37.794 39.000 -0.060 0.000 1.001 232 F HN 0.363 nan 8.300 nan 0.000 0.479 233 E N 0.425 120.729 120.200 0.174 0.000 2.047 233 E HA -0.163 4.188 4.350 0.001 0.000 0.191 233 E C 2.324 178.999 176.600 0.126 0.000 0.987 233 E CA 0.801 57.268 56.400 0.112 0.000 0.799 233 E CB -0.168 29.551 29.700 0.031 0.000 0.752 233 E HN 0.344 nan 8.360 nan 0.000 0.449 234 L N 0.095 121.394 121.223 0.126 0.000 2.093 234 L HA -0.177 4.163 4.340 0.001 0.000 0.208 234 L C 2.503 179.573 176.870 0.332 0.000 1.085 234 L CA 1.200 56.154 54.840 0.190 0.000 0.755 234 L CB -0.504 41.688 42.059 0.222 0.000 0.904 234 L HN 0.282 nan 8.230 nan 0.000 0.435 235 Y N 1.092 121.526 120.300 0.224 0.000 2.114 235 Y HA -0.318 4.233 4.550 0.001 0.000 0.284 235 Y C 2.285 178.309 175.900 0.206 0.000 1.143 235 Y CA 1.999 60.272 58.100 0.288 0.000 1.135 235 Y CB -0.090 38.480 38.460 0.184 0.000 0.980 235 Y HN 0.178 nan 8.280 nan 0.000 0.499 236 D N -0.336 120.244 120.400 0.300 0.000 2.117 236 D HA -0.191 4.450 4.640 0.001 0.000 0.197 236 D C 1.877 178.218 176.300 0.068 0.000 0.987 236 D CA 1.555 55.652 54.000 0.162 0.000 0.829 236 D CB -0.545 40.352 40.800 0.161 0.000 0.961 236 D HN 0.414 nan 8.370 nan 0.000 0.460 237 N N 0.212 118.957 118.700 0.075 0.000 2.166 237 N HA -0.178 4.562 4.740 0.001 0.000 0.186 237 N C 1.521 177.050 175.510 0.031 0.000 1.019 237 N CA 1.080 54.154 53.050 0.040 0.000 0.856 237 N CB 0.104 38.601 38.487 0.018 0.000 0.993 237 N HN -0.047 nan 8.380 nan 0.000 0.426 238 E N -0.248 119.961 120.200 0.015 0.000 2.152 238 E HA -0.086 4.264 4.350 0.001 0.000 0.192 238 E C 1.966 178.561 176.600 -0.009 0.000 0.983 238 E CA 0.899 57.295 56.400 -0.007 0.000 0.818 238 E CB -0.245 29.420 29.700 -0.059 0.000 0.758 238 E HN 0.349 nan 8.360 nan 0.000 0.467 239 V N -0.629 119.208 119.914 -0.128 0.000 2.343 239 V HA -0.239 3.881 4.120 0.001 0.000 0.247 239 V C 1.898 177.987 176.094 -0.009 0.000 1.051 239 V CA 2.245 64.470 62.300 -0.124 0.000 1.036 239 V CB -0.497 31.218 31.823 -0.180 0.000 0.654 239 V HN 0.196 nan 8.190 nan 0.000 0.451 240 E N -0.872 119.349 120.200 0.035 0.000 2.072 240 E HA -0.182 4.169 4.350 0.001 0.000 0.191 240 E C 2.019 178.687 176.600 0.112 0.000 0.985 240 E CA 1.642 58.078 56.400 0.060 0.000 0.801 240 E CB -0.357 29.380 29.700 0.062 0.000 0.750 240 E HN 0.844 nan 8.360 nan 0.000 0.452 241 Y N 1.425 121.729 120.300 0.007 0.000 2.097 241 Y HA -0.263 4.288 4.550 0.001 0.000 0.282 241 Y C 2.403 178.350 175.900 0.079 0.000 1.152 241 Y CA 2.037 60.165 58.100 0.046 0.000 1.136 241 Y CB -0.583 37.895 38.460 0.030 0.000 0.975 241 Y HN -0.058 nan 8.280 nan 0.000 0.498 242 T N 0.545 115.185 114.554 0.143 0.000 2.684 242 T HA -0.251 4.099 4.350 0.001 0.000 0.267 242 T C 1.754 176.505 174.700 0.086 0.000 1.036 242 T CA 1.898 64.076 62.100 0.130 0.000 1.148 242 T CB -0.298 68.593 68.868 0.038 0.000 0.863 242 T HN 0.462 nan 8.240 nan 0.000 0.436 243 Q N 0.531 120.344 119.800 0.021 0.000 2.061 243 Q HA -0.151 4.190 4.340 0.001 0.000 0.204 243 Q C 2.114 178.103 176.000 -0.018 0.000 0.984 243 Q CA 1.552 57.353 55.803 -0.002 0.000 0.846 243 Q CB -0.150 28.584 28.738 -0.007 0.000 0.902 243 Q HN 0.438 nan 8.270 nan 0.000 0.421 244 D N 0.037 120.420 120.400 -0.029 0.000 2.224 244 D HA -0.071 4.570 4.640 0.001 0.000 0.205 244 D C 1.731 177.960 176.300 -0.118 0.000 0.965 244 D CA 0.808 54.781 54.000 -0.044 0.000 0.852 244 D CB 0.092 40.892 40.800 0.001 0.000 0.947 244 D HN 0.212 nan 8.370 nan 0.000 0.494 245 L N -1.184 119.919 121.223 -0.202 0.000 2.168 245 L HA -0.052 4.289 4.340 0.001 0.000 0.203 245 L C 1.492 178.137 176.870 -0.376 0.000 1.078 245 L CA 0.778 55.379 54.840 -0.399 0.000 0.780 245 L CB -0.014 41.634 42.059 -0.686 0.000 0.939 245 L HN 0.015 nan 8.230 nan 0.000 0.451 246 Y N -1.703 118.473 120.300 -0.207 0.000 2.444 246 Y HA 0.042 4.593 4.550 0.001 0.000 0.249 246 Y C 1.820 177.614 175.900 -0.176 0.000 1.134 246 Y CA -0.358 57.614 58.100 -0.214 0.000 1.261 246 Y CB 0.103 38.407 38.460 -0.259 0.000 1.143 246 Y HN 0.064 nan 8.280 nan 0.000 0.523 247 D N 0.834 121.226 120.400 -0.014 0.000 2.097 247 D HA -0.221 4.420 4.640 0.001 0.000 0.195 247 D C 2.015 178.288 176.300 -0.046 0.000 0.989 247 D CA 1.593 55.573 54.000 -0.034 0.000 0.827 247 D CB -0.035 40.745 40.800 -0.035 0.000 0.966 247 D HN 0.472 nan 8.370 nan 0.000 0.456 248 E N 0.309 120.475 120.200 -0.057 0.000 2.077 248 E HA -0.157 4.194 4.350 0.001 0.000 0.193 248 E C 1.883 178.451 176.600 -0.054 0.000 0.989 248 E CA 1.468 57.835 56.400 -0.056 0.000 0.800 248 E CB 0.112 29.773 29.700 -0.066 0.000 0.746 248 E HN 0.215 nan 8.360 nan 0.000 0.452 249 V N -2.443 117.432 119.914 -0.065 0.000 3.573 249 V HA 0.324 4.444 4.120 0.001 0.000 0.270 249 V C 1.343 177.392 176.094 -0.075 0.000 1.221 249 V CA 0.749 63.010 62.300 -0.065 0.000 1.163 249 V CB -0.459 31.314 31.823 -0.083 0.000 0.847 249 V HN 0.396 nan 8.190 nan 0.000 0.468 250 G N 0.371 109.129 108.800 -0.070 0.000 2.136 250 G HA2 -0.224 3.737 3.960 0.001 0.000 0.242 250 G HA3 -0.224 3.737 3.960 0.001 0.000 0.242 250 G C 0.195 175.026 174.900 -0.115 0.000 0.989 250 G CA 0.408 45.463 45.100 -0.075 0.000 0.682 250 G HN 0.473 nan 8.290 nan 0.000 0.522 251 L N 0.503 121.636 121.223 -0.151 0.000 2.554 251 L HA 0.262 4.603 4.340 0.001 0.000 0.225 251 L C 2.642 179.291 176.870 -0.368 0.000 1.104 251 L CA 1.973 56.650 54.840 -0.272 0.000 0.866 251 L CB -0.652 41.216 42.059 -0.318 0.000 1.047 251 L HN 0.253 nan 8.230 nan 0.000 0.468 252 T N -0.587 113.820 114.554 -0.245 0.000 2.665 252 T HA -0.278 4.073 4.350 0.001 0.000 0.268 252 T C 1.733 176.287 174.700 -0.244 0.000 1.035 252 T CA 1.871 63.822 62.100 -0.248 0.000 1.151 252 T CB 0.019 68.815 68.868 -0.119 0.000 0.862 252 T HN 0.406 nan 8.240 nan 0.000 0.438 253 E N 0.539 120.634 120.200 -0.174 0.000 2.051 253 E HA -0.212 4.139 4.350 0.001 0.000 0.192 253 E C 1.977 178.487 176.600 -0.150 0.000 0.991 253 E CA 1.501 57.825 56.400 -0.126 0.000 0.799 253 E CB -0.143 29.510 29.700 -0.079 0.000 0.748 253 E HN 0.381 nan 8.360 nan 0.000 0.449 254 D N -0.628 119.655 120.400 -0.195 0.000 2.144 254 D HA -0.106 4.534 4.640 0.001 0.000 0.200 254 D C 1.941 178.051 176.300 -0.316 0.000 0.978 254 D CA 0.786 54.679 54.000 -0.178 0.000 0.833 254 D CB 0.207 40.943 40.800 -0.106 0.000 0.961 254 D HN 0.056 nan 8.370 nan 0.000 0.470 255 V N 0.431 119.961 119.914 -0.639 0.000 2.490 255 V HA -0.188 3.932 4.120 0.001 0.000 0.250 255 V C 2.294 178.229 176.094 -0.265 0.000 1.061 255 V CA 1.451 63.295 62.300 -0.759 0.000 1.064 255 V CB -0.343 30.793 31.823 -1.144 0.000 0.670 255 V HN 0.212 nan 8.190 nan 0.000 0.461 256 K N -0.132 120.141 120.400 -0.211 0.000 2.148 256 K HA -0.142 4.179 4.320 0.001 0.000 0.204 256 K C 2.229 178.825 176.600 -0.007 0.000 1.050 256 K CA 1.104 57.330 56.287 -0.102 0.000 0.942 256 K CB -0.127 32.316 32.500 -0.095 0.000 0.724 256 K HN 0.437 nan 8.250 nan 0.000 0.446 257 K N -0.010 120.393 120.400 0.005 0.000 2.057 257 K HA -0.135 4.185 4.320 0.001 0.000 0.206 257 K C 1.918 178.643 176.600 0.209 0.000 1.050 257 K CA 1.166 57.496 56.287 0.071 0.000 0.935 257 K CB -0.189 32.353 32.500 0.070 0.000 0.715 257 K HN 0.025 nan 8.250 nan 0.000 0.439 258 F N 2.059 122.031 119.950 0.036 0.000 2.134 258 F HA -0.137 4.391 4.527 0.001 0.000 0.299 258 F C 1.717 177.650 175.800 0.222 0.000 1.097 258 F CA 1.175 59.255 58.000 0.134 0.000 1.264 258 F CB -0.264 38.815 39.000 0.132 0.000 1.001 258 F HN -0.093 nan 8.300 nan 0.000 0.479 259 L N -0.389 120.955 121.223 0.203 0.000 2.042 259 L HA -0.266 4.075 4.340 0.001 0.000 0.210 259 L C 2.605 179.723 176.870 0.414 0.000 1.076 259 L CA 1.684 56.685 54.840 0.267 0.000 0.749 259 L CB -0.774 41.411 42.059 0.210 0.000 0.893 259 L HN 0.064 nan 8.230 nan 0.000 0.432 260 R N -1.182 119.428 120.500 0.184 0.000 2.092 260 R HA -0.192 4.149 4.340 0.001 0.000 0.231 260 R C 2.314 178.718 176.300 0.173 0.000 1.119 260 R CA 1.466 57.514 56.100 -0.088 0.000 0.970 260 R CB -0.484 29.465 30.300 -0.585 0.000 0.864 260 R HN 0.271 nan 8.270 nan 0.000 0.440 261 Y N 2.026 122.374 120.300 0.080 0.000 2.165 261 Y HA -0.238 4.312 4.550 0.001 0.000 0.286 261 Y C 1.733 177.664 175.900 0.052 0.000 1.155 261 Y CA 1.664 59.820 58.100 0.094 0.000 1.164 261 Y CB -0.079 38.460 38.460 0.131 0.000 0.978 261 Y HN 0.037 nan 8.280 nan 0.000 0.513 262 N N 0.215 119.006 118.700 0.152 0.000 2.300 262 N HA -0.059 4.682 4.740 0.001 0.000 0.179 262 N C 1.963 177.588 175.510 0.193 0.000 1.016 262 N CA 1.073 54.163 53.050 0.067 0.000 0.876 262 N CB -0.584 37.916 38.487 0.023 0.000 0.979 262 N HN 0.497 nan 8.380 nan 0.000 0.432 263 A N 1.905 124.903 122.820 0.298 0.000 1.883 263 A HA -0.170 4.151 4.320 0.001 0.000 0.217 263 A C 2.045 179.671 177.584 0.071 0.000 1.186 263 A CA 1.434 53.523 52.037 0.085 0.000 0.624 263 A CB -0.545 18.520 19.000 0.108 0.000 0.822 263 A HN 0.197 nan 8.150 nan 0.000 0.444 264 N N 0.285 119.049 118.700 0.107 0.000 2.061 264 N HA -0.149 4.592 4.740 0.001 0.000 0.193 264 N C 1.615 177.100 175.510 -0.042 0.000 1.030 264 N CA 1.561 54.627 53.050 0.027 0.000 0.856 264 N CB -0.273 38.216 38.487 0.004 0.000 1.023 264 N HN 0.455 nan 8.380 nan 0.000 0.424 265 K N 0.740 121.075 120.400 -0.108 0.000 2.097 265 K HA 0.047 4.368 4.320 0.001 0.000 0.205 265 K C 1.975 178.559 176.600 -0.026 0.000 1.050 265 K CA 0.968 57.189 56.287 -0.110 0.000 0.938 265 K CB -0.348 32.032 32.500 -0.199 0.000 0.718 265 K HN 0.173 nan 8.250 nan 0.000 0.442 266 A N 1.724 124.549 122.820 0.007 0.000 1.898 266 A HA -0.095 4.226 4.320 0.001 0.000 0.216 266 A C 2.335 179.932 177.584 0.023 0.000 1.181 266 A CA 1.068 53.129 52.037 0.040 0.000 0.620 266 A CB -0.629 18.417 19.000 0.076 0.000 0.819 266 A HN 0.143 nan 8.150 nan 0.000 0.442 267 L N -1.352 119.881 121.223 0.016 0.000 2.017 267 L HA -0.205 4.135 4.340 0.001 0.000 0.208 267 L C 2.867 179.780 176.870 0.070 0.000 1.073 267 L CA 1.683 56.558 54.840 0.058 0.000 0.745 267 L CB -0.425 41.654 42.059 0.033 0.000 0.894 267 L HN 0.413 nan 8.230 nan 0.000 0.432 268 M N -0.800 118.824 119.600 0.039 0.000 2.229 268 M HA -0.180 4.301 4.480 0.001 0.000 0.264 268 M C 1.844 178.166 176.300 0.037 0.000 1.063 268 M CA 1.610 56.929 55.300 0.032 0.000 1.114 268 M CB -0.451 32.164 32.600 0.025 0.000 1.387 268 M HN 0.295 nan 8.290 nan 0.000 0.420 269 N N 0.288 119.018 118.700 0.049 0.000 2.223 269 N HA -0.119 4.621 4.740 0.001 0.000 0.185 269 N C 1.332 176.856 175.510 0.023 0.000 1.016 269 N CA 0.902 53.996 53.050 0.073 0.000 0.863 269 N CB -0.053 38.492 38.487 0.097 0.000 0.983 269 N HN 0.311 nan 8.380 nan 0.000 0.429 270 L N -0.727 120.483 121.223 -0.023 0.000 2.554 270 L HA 0.152 4.493 4.340 0.001 0.000 0.226 270 L C 1.292 178.051 176.870 -0.184 0.000 1.137 270 L CA 0.195 54.990 54.840 -0.075 0.000 0.863 270 L CB 0.114 42.058 42.059 -0.192 0.000 0.985 270 L HN 0.260 nan 8.230 nan 0.000 0.451 271 G N -1.757 106.934 108.800 -0.181 0.000 2.159 271 G HA2 -0.274 3.686 3.960 0.001 0.000 0.227 271 G HA3 -0.274 3.686 3.960 0.001 0.000 0.227 271 G C -0.049 174.678 174.900 -0.288 0.000 0.986 271 G CA -0.455 44.512 45.100 -0.221 0.000 0.651 271 G HN 0.159 nan 8.290 nan 0.000 0.523 272 Y N 0.734 121.033 120.300 -0.002 0.000 2.408 272 Y HA 0.664 5.214 4.550 0.001 0.000 0.324 272 Y C 0.956 176.834 175.900 -0.037 0.000 1.302 272 Y CA -1.254 56.817 58.100 -0.048 0.000 1.384 272 Y CB 0.447 38.829 38.460 -0.129 0.000 1.367 272 Y HN 0.016 nan 8.280 nan 0.000 0.525 273 E N 0.455 120.747 120.200 0.154 0.000 2.349 273 E HA 0.382 4.733 4.350 0.001 0.000 0.265 273 E C -0.404 176.230 176.600 0.056 0.000 1.064 273 E CA -0.486 55.961 56.400 0.078 0.000 0.886 273 E CB 0.861 30.599 29.700 0.064 0.000 1.036 273 E HN 0.665 nan 8.360 nan 0.000 0.413 274 A N 2.192 125.034 122.820 0.036 0.000 2.540 274 A HA -0.019 4.302 4.320 0.001 0.000 0.239 274 A C 0.934 178.513 177.584 -0.009 0.000 1.061 274 A CA -0.088 51.963 52.037 0.022 0.000 0.758 274 A CB 0.082 19.101 19.000 0.032 0.000 0.991 274 A HN 0.556 nan 8.150 nan 0.000 0.502 275 L N 2.843 124.018 121.223 -0.079 0.000 2.145 275 L HA 0.334 4.675 4.340 0.001 0.000 0.201 275 L C 0.284 176.959 176.870 -0.324 0.000 1.075 275 L CA 1.210 55.894 54.840 -0.260 0.000 0.773 275 L CB -0.403 41.352 42.059 -0.506 0.000 0.936 275 L HN 0.590 nan 8.230 nan 0.000 0.451 276 F N 1.910 121.864 119.950 0.008 0.000 2.410 276 F HA 0.427 4.955 4.527 0.001 0.000 0.348 276 F C -1.737 174.079 175.800 0.027 0.000 1.106 276 F CA -2.783 55.222 58.000 0.009 0.000 1.163 276 F CB -0.401 38.609 39.000 0.017 0.000 1.129 276 F HN 0.013 nan 8.300 nan 0.000 0.516 277 P HA 0.181 nan 4.420 nan 0.000 0.272 277 P C 0.487 177.877 177.300 0.149 0.000 1.230 277 P CA -0.350 62.831 63.100 0.134 0.000 0.788 277 P CB 0.820 32.578 31.700 0.097 0.000 0.949 278 R N 1.074 121.647 120.500 0.121 0.000 2.117 278 R HA -0.190 4.151 4.340 0.001 0.000 0.243 278 R C 1.589 177.961 176.300 0.120 0.000 1.143 278 R CA 2.091 58.267 56.100 0.127 0.000 0.968 278 R CB -0.617 29.745 30.300 0.104 0.000 0.863 278 R HN 0.649 nan 8.270 nan 0.000 0.444 279 D N 0.132 120.590 120.400 0.097 0.000 2.350 279 D HA -0.149 4.492 4.640 0.001 0.000 0.216 279 D C 1.123 177.472 176.300 0.081 0.000 0.968 279 D CA 0.972 55.020 54.000 0.080 0.000 0.894 279 D CB -0.006 40.832 40.800 0.063 0.000 0.909 279 D HN 0.090 nan 8.370 nan 0.000 0.520 280 E N -0.513 119.747 120.200 0.100 0.000 2.472 280 E HA 0.038 4.389 4.350 0.001 0.000 0.196 280 E C 0.912 177.559 176.600 0.079 0.000 1.033 280 E CA 0.626 57.074 56.400 0.081 0.000 0.886 280 E CB 0.456 30.221 29.700 0.109 0.000 0.944 280 E HN 0.553 nan 8.360 nan 0.000 0.492 281 T N -2.040 112.599 114.554 0.142 0.000 3.296 281 T HA 0.133 4.484 4.350 0.001 0.000 0.285 281 T C 0.306 175.142 174.700 0.226 0.000 1.014 281 T CA -0.510 61.724 62.100 0.224 0.000 0.920 281 T CB 0.081 69.146 68.868 0.328 0.000 1.143 281 T HN -0.281 nan 8.240 nan 0.000 0.522 282 D N 2.357 122.840 120.400 0.139 0.000 2.845 282 D HA 0.149 4.789 4.640 0.001 0.000 0.235 282 D C 0.211 176.554 176.300 0.071 0.000 1.158 282 D CA -0.134 53.927 54.000 0.103 0.000 0.990 282 D CB 0.128 40.973 40.800 0.075 0.000 1.094 282 D HN 0.287 nan 8.370 nan 0.000 0.486 283 V N 2.363 122.317 119.914 0.067 0.000 2.963 283 V HA 0.003 4.123 4.120 0.001 0.000 0.306 283 V C 0.650 176.744 176.094 -0.001 0.000 1.077 283 V CA -0.685 61.640 62.300 0.041 0.000 1.124 283 V CB 1.025 32.880 31.823 0.054 0.000 0.987 283 V HN 0.433 nan 8.190 nan 0.000 0.487 284 N N 6.611 125.311 118.700 -0.001 0.000 2.142 284 N HA -0.033 4.707 4.740 0.001 0.000 0.282 284 N C -1.747 173.729 175.510 -0.057 0.000 1.342 284 N CA -0.547 52.490 53.050 -0.022 0.000 0.831 284 N CB 1.037 39.514 38.487 -0.016 0.000 1.083 284 N HN 0.425 nan 8.380 nan 0.000 0.492 285 P HA -0.059 nan 4.420 nan 0.000 0.222 285 P C 0.672 177.937 177.300 -0.058 0.000 1.147 285 P CA 1.078 64.155 63.100 -0.038 0.000 0.790 285 P CB 0.128 31.820 31.700 -0.014 0.000 0.780 286 A N -0.878 121.899 122.820 -0.072 0.000 1.968 286 A HA -0.110 4.211 4.320 0.001 0.000 0.217 286 A C 2.122 179.626 177.584 -0.133 0.000 1.169 286 A CA 1.032 53.017 52.037 -0.087 0.000 0.638 286 A CB -1.384 17.566 19.000 -0.084 0.000 0.812 286 A HN 0.118 nan 8.150 nan 0.000 0.446 287 I N -0.184 120.269 120.570 -0.194 0.000 2.163 287 I HA -0.247 3.924 4.170 0.001 0.000 0.240 287 I C 2.370 178.361 176.117 -0.211 0.000 1.081 287 I CA 1.052 62.170 61.300 -0.302 0.000 1.353 287 I CB -0.289 37.384 38.000 -0.545 0.000 1.054 287 I HN 0.290 nan 8.210 nan 0.000 0.407 288 L N 0.305 121.435 121.223 -0.153 0.000 2.013 288 L HA -0.271 4.070 4.340 0.001 0.000 0.212 288 L C 2.849 179.710 176.870 -0.015 0.000 1.073 288 L CA 2.009 56.816 54.840 -0.055 0.000 0.753 288 L CB -0.949 41.082 42.059 -0.047 0.000 0.890 288 L HN 0.422 nan 8.230 nan 0.000 0.432 289 S N 0.279 115.959 115.700 -0.034 0.000 2.368 289 S HA -0.189 4.282 4.470 0.001 0.000 0.225 289 S C 2.181 176.762 174.600 -0.032 0.000 1.030 289 S CA 0.924 59.111 58.200 -0.021 0.000 0.999 289 S CB -0.515 62.670 63.200 -0.024 0.000 0.844 289 S HN 0.354 nan 8.310 nan 0.000 0.459 290 A N 1.835 124.619 122.820 -0.060 0.000 2.076 290 A HA 0.188 4.508 4.320 0.001 0.000 0.220 290 A C 1.307 178.858 177.584 -0.055 0.000 1.160 290 A CA 0.900 52.897 52.037 -0.067 0.000 0.653 290 A CB -0.862 18.081 19.000 -0.095 0.000 0.801 290 A HN 0.620 nan 8.150 nan 0.000 0.455 291 L N 0.000 121.209 121.223 -0.023 0.000 2.949 291 L HA 0.000 4.341 4.340 0.001 0.000 0.249 291 L CA 0.000 54.845 54.840 0.008 0.000 0.813 291 L CB 0.000 42.131 42.059 0.119 0.000 0.961 291 L HN 0.000 nan 8.230 nan 0.000 0.502