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 3d5l_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKISKIEAQX XXGRYNIYLD GKYAFPVAES VLIQFRLMKG TELDEKQIAA DATA SEQUENCE IATADQQAKA YSRMLDYLSY QMRTESDIVK KLKEIDTPEE FVEPILKKLR DATA SEQUENCE GQQLIDDHAY AASYVRTMIN TDLKGPGIIR QHLRQKGIGE SDIDDALTQF DATA SEQUENCE TPEVQAELAK KLALKLFRRY RNQPERRREQ KVQQGLTTKG FSSSVYEMIK DATA SEQUENCE DE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.597 177.584 0.022 0.000 1.274 2 A CA 0.000 52.048 52.037 0.018 0.000 0.836 2 A CB 0.000 19.014 19.000 0.023 0.000 0.831 3 K N 2.365 122.775 120.400 0.017 0.000 2.435 3 K HA 0.825 5.147 4.320 0.003 0.000 0.251 3 K C -0.725 175.881 176.600 0.010 0.000 0.954 3 K CA -0.905 55.392 56.287 0.017 0.000 0.820 3 K CB 1.904 34.412 32.500 0.014 0.000 1.292 3 K HN 0.495 nan 8.250 nan 0.000 0.436 4 I N 2.669 123.244 120.570 0.008 0.000 2.662 4 I HA -0.126 4.046 4.170 0.003 0.000 0.285 4 I C 1.024 177.139 176.117 -0.003 0.000 1.161 4 I CA 0.162 61.457 61.300 -0.007 0.000 1.415 4 I CB 0.670 38.662 38.000 -0.013 0.000 1.385 4 I HN 0.901 nan 8.210 nan 0.000 0.552 5 S N 5.011 120.716 115.700 0.008 0.000 2.523 5 S HA 0.198 4.670 4.470 0.003 0.000 0.217 5 S C 0.316 174.918 174.600 0.003 0.000 0.996 5 S CA -0.286 57.923 58.200 0.016 0.000 0.921 5 S CB 0.363 63.586 63.200 0.038 0.000 0.829 5 S HN 0.730 nan 8.310 nan 0.000 0.495 6 K N 0.517 120.900 120.400 -0.029 0.000 2.600 6 K HA 0.408 4.730 4.320 0.003 0.000 0.262 6 K C -2.315 174.154 176.600 -0.218 0.000 0.935 6 K CA -0.513 55.699 56.287 -0.125 0.000 0.866 6 K CB 1.229 33.628 32.500 -0.169 0.000 1.354 6 K HN 0.244 nan 8.250 nan 0.000 0.419 7 I N 3.072 123.530 120.570 -0.186 0.000 2.420 7 I HA 0.226 4.398 4.170 0.003 0.000 0.282 7 I C -0.531 175.528 176.117 -0.097 0.000 1.019 7 I CA -0.802 60.415 61.300 -0.139 0.000 1.130 7 I CB 1.734 39.673 38.000 -0.102 0.000 1.262 7 I HN 0.527 nan 8.210 nan 0.000 0.454 8 E N 4.190 124.300 120.200 -0.150 0.000 2.216 8 E HA 0.509 4.861 4.350 0.003 0.000 0.279 8 E C 0.695 177.333 176.600 0.062 0.000 0.997 8 E CA -0.188 56.154 56.400 -0.098 0.000 0.817 8 E CB 1.925 31.468 29.700 -0.263 0.000 1.096 8 E HN 0.635 nan 8.360 nan 0.000 0.393 9 A N 4.313 127.148 122.820 0.025 0.000 1.902 9 A HA -0.140 4.182 4.320 0.003 0.000 0.217 9 A C 0.964 178.341 177.584 -0.345 0.000 1.181 9 A CA 1.743 53.683 52.037 -0.163 0.000 0.623 9 A CB -0.679 18.294 19.000 -0.046 0.000 0.818 9 A HN 0.838 nan 8.150 nan 0.000 0.443 15 R N -1.300 119.113 120.500 -0.145 0.000 1.558 15 R HA -0.140 4.202 4.340 0.003 0.000 0.397 15 R C -1.699 174.392 176.300 -0.348 0.000 1.289 15 R CA 0.587 56.619 56.100 -0.112 0.000 1.129 15 R CB -2.064 28.181 30.300 -0.091 0.000 3.317 15 R HN 0.649 nan 8.270 nan 0.000 0.487 16 Y N 1.445 121.765 120.300 0.034 0.000 2.485 16 Y HA 0.409 4.961 4.550 0.003 0.000 0.345 16 Y C 0.928 176.837 175.900 0.014 0.000 0.998 16 Y CA -0.953 57.151 58.100 0.007 0.000 1.059 16 Y CB 1.752 40.212 38.460 0.000 0.000 1.234 16 Y HN 0.302 nan 8.280 nan 0.000 0.461 17 N N 2.928 121.686 118.700 0.097 0.000 2.426 17 N HA 0.295 5.037 4.740 0.003 0.000 0.257 17 N C -1.047 174.448 175.510 -0.024 0.000 1.002 17 N CA -0.267 52.827 53.050 0.073 0.000 0.942 17 N CB 1.188 39.748 38.487 0.121 0.000 1.112 17 N HN 0.428 nan 8.380 nan 0.000 0.499 18 I N 3.014 123.550 120.570 -0.057 0.000 2.395 18 I HA 0.182 4.354 4.170 0.003 0.000 0.289 18 I C 0.123 176.218 176.117 -0.038 0.000 1.023 18 I CA -0.362 60.814 61.300 -0.207 0.000 1.350 18 I CB -0.167 37.495 38.000 -0.564 0.000 1.409 18 I HN 0.303 nan 8.210 nan 0.000 0.507 19 Y N 6.396 126.551 120.300 -0.242 0.000 2.402 19 Y HA 0.391 4.943 4.550 0.003 0.000 0.332 19 Y C 0.005 175.804 175.900 -0.168 0.000 0.960 19 Y CA -1.021 56.966 58.100 -0.188 0.000 1.228 19 Y CB 1.564 39.962 38.460 -0.104 0.000 1.120 19 Y HN 0.311 nan 8.280 nan 0.000 0.491 20 L N 5.637 126.829 121.223 -0.051 0.000 2.302 20 L HA 0.222 4.564 4.340 0.003 0.000 0.285 20 L C -0.752 176.107 176.870 -0.018 0.000 1.090 20 L CA -0.227 54.590 54.840 -0.038 0.000 0.866 20 L CB -0.070 41.962 42.059 -0.045 0.000 1.244 20 L HN 0.716 nan 8.230 nan 0.000 0.435 21 D N 2.988 123.393 120.400 0.007 0.000 7.535 21 D HA -0.148 4.494 4.640 0.003 0.000 0.259 21 D C 0.975 177.267 176.300 -0.013 0.000 2.071 21 D CA 1.144 55.146 54.000 0.003 0.000 1.897 21 D CB 0.024 40.821 40.800 -0.006 0.000 0.821 21 D HN 0.858 nan 8.370 nan 0.000 0.521 22 G N 2.245 111.048 108.800 0.005 0.000 2.752 22 G HA2 -0.291 3.671 3.960 0.003 0.000 0.349 22 G HA3 -0.291 3.671 3.960 0.003 0.000 0.349 22 G C 0.661 175.489 174.900 -0.119 0.000 1.181 22 G CA 2.937 48.024 45.100 -0.021 0.000 0.949 22 G HN 1.348 nan 8.290 nan 0.000 0.562 23 K N -0.287 119.999 120.400 -0.189 0.000 2.336 23 K HA 0.602 4.924 4.320 0.003 0.000 0.262 23 K C 0.954 177.238 176.600 -0.526 0.000 0.992 23 K CA 1.002 57.078 56.287 -0.351 0.000 0.927 23 K CB -0.949 31.423 32.500 -0.213 0.000 0.956 23 K HN 2.111 nan 8.250 nan 0.000 0.495 24 Y N -1.012 118.828 120.300 -0.767 0.000 2.683 24 Y HA 0.401 4.953 4.550 0.003 0.000 0.340 24 Y C 1.530 177.272 175.900 -0.265 0.000 1.245 24 Y CA 0.005 57.717 58.100 -0.647 0.000 1.485 24 Y CB -0.124 38.076 38.460 -0.433 0.000 1.328 24 Y HN 1.118 nan 8.280 nan 0.000 0.603 25 A N 2.084 124.781 122.820 -0.205 0.000 1.964 25 A HA 0.630 4.952 4.320 0.003 0.000 0.198 25 A C 0.011 177.602 177.584 0.013 0.000 1.599 25 A CA 1.227 53.176 52.037 -0.147 0.000 0.968 25 A CB 0.263 19.086 19.000 -0.296 0.000 1.029 25 A HN 1.954 nan 8.150 nan 0.000 0.508 26 F N -3.189 116.797 119.950 0.060 0.000 2.799 26 F HA 0.704 5.233 4.527 0.003 0.000 0.316 26 F C -3.541 172.306 175.800 0.078 0.000 1.155 26 F CA -2.530 55.501 58.000 0.051 0.000 0.916 26 F CB 0.859 39.872 39.000 0.022 0.000 1.294 26 F HN -0.076 nan 8.300 nan 0.000 0.447 27 P HA 0.697 nan 4.420 nan 0.000 0.287 27 P C -1.435 176.045 177.300 0.300 0.000 1.279 27 P CA -0.655 62.602 63.100 0.261 0.000 0.867 27 P CB 2.707 34.502 31.700 0.157 0.000 1.127 28 V N -2.814 117.250 119.914 0.251 0.000 3.120 28 V HA 0.849 4.971 4.120 0.003 0.000 0.303 28 V C -0.519 175.711 176.094 0.227 0.000 1.238 28 V CA -1.373 61.065 62.300 0.230 0.000 1.008 28 V CB 1.161 33.144 31.823 0.267 0.000 1.064 28 V HN 0.745 nan 8.190 nan 0.000 0.434 29 A N 1.053 123.984 122.820 0.184 0.000 2.332 29 A HA 0.531 4.853 4.320 0.003 0.000 0.258 29 A C 1.010 178.752 177.584 0.264 0.000 1.087 29 A CA 0.410 52.557 52.037 0.183 0.000 0.802 29 A CB 0.522 19.595 19.000 0.121 0.000 1.042 29 A HN 1.204 nan 8.150 nan 0.000 0.489 30 E N 0.646 121.034 120.200 0.313 0.000 2.209 30 E HA -0.197 4.155 4.350 0.003 0.000 0.196 30 E C 1.904 178.584 176.600 0.134 0.000 0.993 30 E CA 1.689 58.288 56.400 0.331 0.000 0.819 30 E CB -0.034 29.897 29.700 0.384 0.000 0.745 30 E HN 0.847 nan 8.360 nan 0.000 0.477 31 S N -0.208 115.559 115.700 0.112 0.000 2.338 31 S HA -0.133 4.339 4.470 0.003 0.000 0.218 31 S C 2.119 176.751 174.600 0.054 0.000 1.032 31 S CA 1.199 59.432 58.200 0.056 0.000 0.999 31 S CB -0.767 62.455 63.200 0.036 0.000 0.905 31 S HN 0.163 nan 8.310 nan 0.000 0.439 32 V N 2.701 122.675 119.914 0.099 0.000 2.439 32 V HA -0.186 3.936 4.120 0.003 0.000 0.253 32 V C 2.451 178.683 176.094 0.229 0.000 1.074 32 V CA 1.964 64.370 62.300 0.178 0.000 1.076 32 V CB -1.102 30.856 31.823 0.225 0.000 0.664 32 V HN 0.495 nan 8.190 nan 0.000 0.461 33 L N -0.291 121.014 121.223 0.137 0.000 1.961 33 L HA -0.174 4.168 4.340 0.003 0.000 0.210 33 L C 2.339 179.238 176.870 0.048 0.000 1.072 33 L CA 2.038 56.919 54.840 0.068 0.000 0.749 33 L CB -0.209 41.785 42.059 -0.108 0.000 0.889 33 L HN 0.209 nan 8.230 nan 0.000 0.432 34 I N -0.445 120.124 120.570 -0.002 0.000 2.454 34 I HA -0.311 3.861 4.170 0.003 0.000 0.254 34 I C 2.584 178.686 176.117 -0.024 0.000 1.156 34 I CA 1.157 62.446 61.300 -0.018 0.000 1.433 34 I CB -0.484 37.500 38.000 -0.028 0.000 1.082 34 I HN 0.539 nan 8.210 nan 0.000 0.432 35 Q N 1.570 121.346 119.800 -0.039 0.000 1.993 35 Q HA -0.205 4.137 4.340 0.003 0.000 0.202 35 Q C 1.771 177.634 176.000 -0.228 0.000 0.984 35 Q CA 1.978 57.677 55.803 -0.173 0.000 0.837 35 Q CB -0.118 28.459 28.738 -0.268 0.000 0.902 35 Q HN 0.463 nan 8.270 nan 0.000 0.423 36 F N 0.417 120.362 119.950 -0.008 0.000 2.773 36 F HA 0.280 4.809 4.527 0.003 0.000 0.304 36 F C 0.499 176.297 175.800 -0.004 0.000 1.129 36 F CA 0.221 58.221 58.000 -0.001 0.000 1.378 36 F CB 0.241 39.248 39.000 0.012 0.000 1.095 36 F HN 0.111 nan 8.300 nan 0.000 0.565 37 R N 0.231 120.793 120.500 0.103 0.000 3.741 37 R HA -0.206 4.136 4.340 0.003 0.000 0.292 37 R C -0.220 176.117 176.300 0.062 0.000 1.176 37 R CA 0.050 56.182 56.100 0.054 0.000 0.794 37 R CB -2.358 27.963 30.300 0.036 0.000 1.213 37 R HN 0.309 nan 8.270 nan 0.000 0.494 38 L N 0.670 121.946 121.223 0.089 0.000 2.543 38 L HA 0.002 4.344 4.340 0.003 0.000 0.285 38 L C 0.985 177.854 176.870 -0.001 0.000 1.236 38 L CA 1.048 55.921 54.840 0.055 0.000 0.871 38 L CB 0.090 42.185 42.059 0.060 0.000 1.121 38 L HN 0.119 nan 8.230 nan 0.000 0.501 39 M N 1.594 121.191 119.600 -0.004 0.000 2.880 39 M HA 0.314 4.796 4.480 0.003 0.000 0.269 39 M C -1.034 175.254 176.300 -0.020 0.000 1.248 39 M CA -0.870 54.416 55.300 -0.023 0.000 0.821 39 M CB 2.169 34.761 32.600 -0.013 0.000 1.650 39 M HN 0.377 nan 8.290 nan 0.000 0.479 40 K N 0.760 121.145 120.400 -0.025 0.000 2.349 40 K HA 0.452 4.774 4.320 0.003 0.000 0.288 40 K C 0.842 177.437 176.600 -0.009 0.000 1.058 40 K CA 0.963 57.237 56.287 -0.020 0.000 0.953 40 K CB 0.384 32.870 32.500 -0.023 0.000 0.997 40 K HN 0.951 nan 8.250 nan 0.000 0.477 41 G N 2.570 111.368 108.800 -0.003 0.000 2.195 41 G HA2 -0.230 3.732 3.960 0.003 0.000 0.224 41 G HA3 -0.230 3.732 3.960 0.003 0.000 0.224 41 G C 0.242 175.147 174.900 0.008 0.000 0.990 41 G CA -0.209 44.893 45.100 0.003 0.000 0.639 41 G HN 0.532 nan 8.290 nan 0.000 0.514 42 T N 2.276 116.836 114.554 0.011 0.000 2.867 42 T HA 0.397 4.749 4.350 0.003 0.000 0.297 42 T C 0.206 174.920 174.700 0.024 0.000 0.989 42 T CA 0.452 62.565 62.100 0.021 0.000 1.159 42 T CB 1.091 69.977 68.868 0.029 0.000 0.928 42 T HN 0.375 nan 8.240 nan 0.000 0.538 43 E N 2.562 122.778 120.200 0.026 0.000 2.227 43 E HA 0.388 4.740 4.350 0.003 0.000 0.282 43 E C -0.787 175.832 176.600 0.031 0.000 1.015 43 E CA -0.689 55.727 56.400 0.026 0.000 0.823 43 E CB 0.988 30.701 29.700 0.021 0.000 1.081 43 E HN 0.266 nan 8.360 nan 0.000 0.396 44 L N 2.465 123.710 121.223 0.036 0.000 2.341 44 L HA 0.351 4.693 4.340 0.003 0.000 0.267 44 L C 0.132 177.019 176.870 0.029 0.000 1.009 44 L CA -0.485 54.376 54.840 0.035 0.000 0.819 44 L CB 1.415 43.510 42.059 0.059 0.000 1.323 44 L HN 0.480 nan 8.230 nan 0.000 0.425 45 D N -0.692 119.717 120.400 0.016 0.000 2.560 45 D HA 0.219 4.861 4.640 0.003 0.000 0.277 45 D C 0.658 176.961 176.300 0.005 0.000 1.194 45 D CA -0.151 53.856 54.000 0.011 0.000 1.092 45 D CB 1.117 41.922 40.800 0.007 0.000 1.169 45 D HN 0.441 nan 8.370 nan 0.000 0.607 46 E N -0.611 119.588 120.200 -0.001 0.000 2.190 46 E HA -0.011 4.341 4.350 0.003 0.000 0.191 46 E C 1.674 178.257 176.600 -0.029 0.000 0.978 46 E CA 0.485 56.880 56.400 -0.008 0.000 0.839 46 E CB 0.181 29.879 29.700 -0.003 0.000 0.787 46 E HN 0.299 nan 8.360 nan 0.000 0.473 47 K N 0.780 121.167 120.400 -0.022 0.000 2.025 47 K HA -0.107 4.215 4.320 0.003 0.000 0.207 47 K C 2.114 178.682 176.600 -0.054 0.000 1.049 47 K CA 0.964 57.236 56.287 -0.025 0.000 0.933 47 K CB -0.288 32.208 32.500 -0.005 0.000 0.714 47 K HN 0.227 nan 8.250 nan 0.000 0.438 48 Q N 0.295 120.058 119.800 -0.060 0.000 2.224 48 Q HA -0.009 4.333 4.340 0.003 0.000 0.203 48 Q C 2.187 178.046 176.000 -0.235 0.000 0.970 48 Q CA 0.891 56.619 55.803 -0.125 0.000 0.865 48 Q CB -0.061 28.633 28.738 -0.074 0.000 0.922 48 Q HN 0.313 nan 8.270 nan 0.000 0.445 49 I N -0.037 120.429 120.570 -0.173 0.000 2.400 49 I HA -0.132 4.040 4.170 0.003 0.000 0.248 49 I C 2.213 178.125 176.117 -0.341 0.000 1.109 49 I CA 0.641 61.773 61.300 -0.279 0.000 1.425 49 I CB -0.198 37.752 38.000 -0.084 0.000 1.094 49 I HN 0.099 nan 8.210 nan 0.000 0.425 50 A N 0.608 123.316 122.820 -0.187 0.000 2.066 50 A HA 0.049 4.371 4.320 0.003 0.000 0.218 50 A C 2.407 179.913 177.584 -0.131 0.000 1.157 50 A CA 1.458 53.411 52.037 -0.139 0.000 0.670 50 A CB -0.440 18.517 19.000 -0.070 0.000 0.804 50 A HN 0.408 nan 8.150 nan 0.000 0.453 51 A N -0.271 122.458 122.820 -0.151 0.000 1.935 51 A HA 0.156 4.478 4.320 0.003 0.000 0.214 51 A C 1.974 179.462 177.584 -0.160 0.000 1.178 51 A CA 0.996 52.983 52.037 -0.084 0.000 0.640 51 A CB -0.378 18.607 19.000 -0.025 0.000 0.825 51 A HN 0.428 nan 8.150 nan 0.000 0.447 52 I N -0.169 120.135 120.570 -0.444 0.000 2.546 52 I HA -0.200 3.972 4.170 0.003 0.000 0.255 52 I C 2.818 178.733 176.117 -0.337 0.000 1.163 52 I CA 0.826 61.786 61.300 -0.567 0.000 1.457 52 I CB -0.146 37.376 38.000 -0.796 0.000 1.092 52 I HN 0.355 nan 8.210 nan 0.000 0.434 53 A N 0.327 122.936 122.820 -0.353 0.000 1.969 53 A HA -0.156 4.166 4.320 0.003 0.000 0.218 53 A C 2.348 179.890 177.584 -0.070 0.000 1.169 53 A CA 2.152 54.053 52.037 -0.228 0.000 0.635 53 A CB -0.807 18.071 19.000 -0.204 0.000 0.810 53 A HN 0.340 nan 8.150 nan 0.000 0.445 54 T N 0.248 114.796 114.554 -0.010 0.000 2.698 54 T HA 0.053 4.405 4.350 0.003 0.000 0.260 54 T C 2.272 177.024 174.700 0.087 0.000 1.044 54 T CA 1.457 63.631 62.100 0.123 0.000 1.149 54 T CB -0.578 68.400 68.868 0.183 0.000 0.864 54 T HN 0.577 nan 8.240 nan 0.000 0.419 55 A N 1.219 124.111 122.820 0.119 0.000 2.093 55 A HA -0.208 4.114 4.320 0.003 0.000 0.222 55 A C 1.975 179.589 177.584 0.049 0.000 1.162 55 A CA 2.221 54.342 52.037 0.139 0.000 0.655 55 A CB -0.693 18.528 19.000 0.367 0.000 0.805 55 A HN 0.568 nan 8.150 nan 0.000 0.461 56 D N -1.837 118.570 120.400 0.012 0.000 2.262 56 D HA -0.073 4.569 4.640 0.003 0.000 0.212 56 D C 2.027 178.281 176.300 -0.078 0.000 0.964 56 D CA 0.893 54.892 54.000 -0.003 0.000 0.875 56 D CB -0.189 40.623 40.800 0.020 0.000 0.996 56 D HN 0.494 nan 8.370 nan 0.000 0.497 57 Q N -0.091 119.628 119.800 -0.135 0.000 2.291 57 Q HA -0.191 4.151 4.340 0.003 0.000 0.205 57 Q C 1.937 177.630 176.000 -0.512 0.000 0.970 57 Q CA 1.035 56.698 55.803 -0.234 0.000 0.876 57 Q CB 0.082 28.723 28.738 -0.162 0.000 0.935 57 Q HN 0.400 nan 8.270 nan 0.000 0.455 58 Q N -0.926 118.512 119.800 -0.604 0.000 2.123 58 Q HA -0.017 4.325 4.340 0.003 0.000 0.196 58 Q C 1.822 177.690 176.000 -0.219 0.000 0.958 58 Q CA 0.857 56.259 55.803 -0.668 0.000 0.841 58 Q CB -0.068 28.385 28.738 -0.474 0.000 0.915 58 Q HN 0.392 nan 8.270 nan 0.000 0.455 59 A N 0.744 123.497 122.820 -0.111 0.000 2.070 59 A HA -0.167 4.155 4.320 0.003 0.000 0.220 59 A C 1.803 179.422 177.584 0.058 0.000 1.159 59 A CA 1.375 53.418 52.037 0.011 0.000 0.656 59 A CB -0.189 18.823 19.000 0.019 0.000 0.800 59 A HN 0.293 nan 8.150 nan 0.000 0.453 60 K N -0.621 119.766 120.400 -0.023 0.000 2.067 60 K HA 0.163 4.485 4.320 0.003 0.000 0.203 60 K C 2.311 178.901 176.600 -0.017 0.000 1.048 60 K CA 0.862 57.141 56.287 -0.014 0.000 0.954 60 K CB -0.218 32.258 32.500 -0.040 0.000 0.737 60 K HN 0.370 nan 8.250 nan 0.000 0.444 61 A N 0.481 123.263 122.820 -0.064 0.000 1.933 61 A HA -0.199 4.123 4.320 0.003 0.000 0.218 61 A C 2.021 179.623 177.584 0.031 0.000 1.175 61 A CA 1.247 53.261 52.037 -0.038 0.000 0.628 61 A CB -0.683 18.263 19.000 -0.091 0.000 0.814 61 A HN 0.404 nan 8.150 nan 0.000 0.444 62 Y N 0.666 120.927 120.300 -0.065 0.000 2.114 62 Y HA -0.175 4.377 4.550 0.004 0.000 0.284 62 Y C 2.914 178.808 175.900 -0.010 0.000 1.143 62 Y CA 1.616 59.701 58.100 -0.025 0.000 1.135 62 Y CB -0.706 37.737 38.460 -0.028 0.000 0.980 62 Y HN 0.309 nan 8.280 nan 0.000 0.499 63 S N 0.018 115.724 115.700 0.010 0.000 2.370 63 S HA -0.244 4.228 4.470 0.003 0.000 0.226 63 S C 2.156 176.699 174.600 -0.096 0.000 1.033 63 S CA 1.694 59.854 58.200 -0.067 0.000 1.011 63 S CB -0.330 62.879 63.200 0.015 0.000 0.852 63 S HN 0.561 nan 8.310 nan 0.000 0.457 64 R N -0.211 120.259 120.500 -0.050 0.000 2.159 64 R HA -0.008 4.334 4.340 0.003 0.000 0.237 64 R C 2.154 178.439 176.300 -0.025 0.000 1.131 64 R CA 1.407 57.490 56.100 -0.028 0.000 0.982 64 R CB -0.220 30.069 30.300 -0.018 0.000 0.868 64 R HN 0.427 nan 8.270 nan 0.000 0.453 65 M N -0.006 119.550 119.600 -0.073 0.000 2.349 65 M HA -0.025 4.457 4.480 0.003 0.000 0.266 65 M C 2.025 178.270 176.300 -0.091 0.000 1.076 65 M CA 1.126 56.407 55.300 -0.031 0.000 1.126 65 M CB -0.407 32.157 32.600 -0.060 0.000 1.392 65 M HN 0.164 nan 8.290 nan 0.000 0.440 66 L N -0.210 120.875 121.223 -0.231 0.000 2.217 66 L HA -0.195 4.147 4.340 0.003 0.000 0.211 66 L C 1.870 178.633 176.870 -0.178 0.000 1.107 66 L CA 0.757 55.456 54.840 -0.235 0.000 0.783 66 L CB -0.493 41.401 42.059 -0.274 0.000 0.919 66 L HN 0.258 nan 8.230 nan 0.000 0.442 67 D N -0.835 119.480 120.400 -0.141 0.000 2.120 67 D HA -0.210 4.432 4.640 0.003 0.000 0.202 67 D C 1.904 178.032 176.300 -0.286 0.000 0.972 67 D CA 1.058 54.929 54.000 -0.215 0.000 0.837 67 D CB -0.200 40.547 40.800 -0.088 0.000 0.989 67 D HN 0.226 nan 8.370 nan 0.000 0.469 68 Y N 1.713 121.916 120.300 -0.161 0.000 2.165 68 Y HA -0.141 4.410 4.550 0.002 0.000 0.286 68 Y C 2.171 178.033 175.900 -0.064 0.000 1.155 68 Y CA 1.080 59.166 58.100 -0.024 0.000 1.164 68 Y CB -0.514 37.955 38.460 0.015 0.000 0.978 68 Y HN -0.102 nan 8.280 nan 0.000 0.513 69 L N -0.275 120.848 121.223 -0.168 0.000 2.291 69 L HA -0.149 4.193 4.340 0.003 0.000 0.214 69 L C 2.558 179.295 176.870 -0.222 0.000 1.120 69 L CA 1.260 55.972 54.840 -0.213 0.000 0.799 69 L CB -0.537 41.449 42.059 -0.122 0.000 0.925 69 L HN 0.351 nan 8.230 nan 0.000 0.446 70 S N -1.416 114.095 115.700 -0.315 0.000 2.428 70 S HA -0.150 4.322 4.470 0.003 0.000 0.230 70 S C 1.819 176.269 174.600 -0.250 0.000 1.014 70 S CA 0.494 58.512 58.200 -0.303 0.000 0.957 70 S CB -0.469 62.505 63.200 -0.377 0.000 0.784 70 S HN 0.362 nan 8.310 nan 0.000 0.499 71 Y N 3.065 123.314 120.300 -0.085 0.000 2.314 71 Y HA 0.208 4.762 4.550 0.006 0.000 0.293 71 Y C 1.418 177.271 175.900 -0.078 0.000 1.129 71 Y CA 0.151 58.208 58.100 -0.071 0.000 1.201 71 Y CB -0.311 38.109 38.460 -0.066 0.000 0.999 71 Y HN 0.594 nan 8.280 nan 0.000 0.541 72 Q N -2.066 117.744 119.800 0.017 0.000 2.874 72 Q HA 0.239 4.581 4.340 0.003 0.000 0.303 72 Q C -1.125 174.858 176.000 -0.028 0.000 0.876 72 Q CA -0.930 54.872 55.803 -0.001 0.000 0.765 72 Q CB 1.276 30.029 28.738 0.025 0.000 1.478 72 Q HN 0.091 nan 8.270 nan 0.000 0.434 73 M N 1.785 121.403 119.600 0.030 0.000 2.260 73 M HA 0.132 4.613 4.480 0.003 0.000 0.348 73 M C -0.967 175.439 176.300 0.178 0.000 1.342 73 M CA 0.572 55.937 55.300 0.107 0.000 1.040 73 M CB 0.301 32.961 32.600 0.101 0.000 1.810 73 M HN 0.467 nan 8.290 nan 0.000 0.453 74 R N 2.768 123.339 120.500 0.119 0.000 2.892 74 R HA 0.636 4.978 4.340 0.003 0.000 0.265 74 R C -0.552 175.704 176.300 -0.073 0.000 1.025 74 R CA -0.638 55.471 56.100 0.014 0.000 0.982 74 R CB 1.620 31.872 30.300 -0.079 0.000 1.185 74 R HN 0.795 nan 8.270 nan 0.000 0.484 75 T N -3.084 111.325 114.554 -0.241 0.000 2.950 75 T HA 0.332 4.684 4.350 0.003 0.000 0.288 75 T C 0.936 175.560 174.700 -0.126 0.000 1.035 75 T CA -0.877 61.016 62.100 -0.345 0.000 1.028 75 T CB 1.703 70.221 68.868 -0.584 0.000 1.109 75 T HN 0.458 nan 8.240 nan 0.000 0.514 76 E N 0.598 120.743 120.200 -0.091 0.000 2.160 76 E HA -0.172 4.180 4.350 0.003 0.000 0.195 76 E C 2.273 178.862 176.600 -0.018 0.000 0.991 76 E CA 1.547 57.932 56.400 -0.026 0.000 0.810 76 E CB -0.144 29.547 29.700 -0.015 0.000 0.742 76 E HN 0.791 nan 8.360 nan 0.000 0.466 77 S N 1.063 116.731 115.700 -0.053 0.000 2.402 77 S HA -0.155 4.317 4.470 0.003 0.000 0.229 77 S C 1.506 176.103 174.600 -0.006 0.000 1.021 77 S CA 1.091 59.268 58.200 -0.037 0.000 0.974 77 S CB -0.056 63.105 63.200 -0.065 0.000 0.800 77 S HN 0.079 nan 8.310 nan 0.000 0.484 78 D N 1.753 122.161 120.400 0.013 0.000 2.144 78 D HA 0.005 4.647 4.640 0.003 0.000 0.199 78 D C 1.949 178.362 176.300 0.189 0.000 0.984 78 D CA 0.766 54.840 54.000 0.124 0.000 0.834 78 D CB -0.234 40.670 40.800 0.173 0.000 0.955 78 D HN 0.343 nan 8.370 nan 0.000 0.465 79 I N 0.649 121.313 120.570 0.155 0.000 2.202 79 I HA -0.177 3.995 4.170 0.003 0.000 0.242 79 I C 2.506 178.641 176.117 0.029 0.000 1.091 79 I CA 0.637 62.015 61.300 0.130 0.000 1.368 79 I CB -1.037 37.027 38.000 0.108 0.000 1.058 79 I HN -0.079 nan 8.210 nan 0.000 0.410 80 V N 1.145 121.073 119.914 0.023 0.000 2.295 80 V HA -0.292 3.830 4.120 0.003 0.000 0.246 80 V C 2.600 178.683 176.094 -0.018 0.000 1.049 80 V CA 2.035 64.338 62.300 0.005 0.000 1.024 80 V CB -0.766 31.058 31.823 0.003 0.000 0.648 80 V HN 0.403 nan 8.190 nan 0.000 0.447 81 K N 0.088 120.475 120.400 -0.022 0.000 2.209 81 K HA -0.246 4.076 4.320 0.003 0.000 0.204 81 K C 2.145 178.696 176.600 -0.083 0.000 1.048 81 K CA 1.497 57.761 56.287 -0.038 0.000 0.940 81 K CB -0.039 32.448 32.500 -0.021 0.000 0.729 81 K HN 0.257 nan 8.250 nan 0.000 0.451 82 K N 0.879 121.190 120.400 -0.150 0.000 2.103 82 K HA -0.002 4.320 4.320 0.003 0.000 0.204 82 K C 1.782 178.277 176.600 -0.175 0.000 1.052 82 K CA 1.036 57.147 56.287 -0.294 0.000 0.945 82 K CB -0.076 32.013 32.500 -0.685 0.000 0.722 82 K HN 0.150 nan 8.250 nan 0.000 0.443 83 L N 0.298 121.462 121.223 -0.098 0.000 2.093 83 L HA -0.131 4.210 4.340 0.003 0.000 0.208 83 L C 2.195 179.053 176.870 -0.019 0.000 1.085 83 L CA 1.315 56.134 54.840 -0.035 0.000 0.755 83 L CB -0.309 41.758 42.059 0.013 0.000 0.904 83 L HN 0.115 nan 8.230 nan 0.000 0.435 84 K N 0.061 120.446 120.400 -0.026 0.000 2.057 84 K HA -0.211 4.111 4.320 0.003 0.000 0.206 84 K C 2.014 178.599 176.600 -0.024 0.000 1.050 84 K CA 1.254 57.530 56.287 -0.017 0.000 0.935 84 K CB -0.109 32.380 32.500 -0.019 0.000 0.715 84 K HN 0.257 nan 8.250 nan 0.000 0.439 85 E N 1.474 121.648 120.200 -0.044 0.000 2.209 85 E HA -0.186 4.166 4.350 0.003 0.000 0.196 85 E C 1.407 177.986 176.600 -0.035 0.000 0.993 85 E CA 1.074 57.448 56.400 -0.044 0.000 0.819 85 E CB -0.024 29.636 29.700 -0.067 0.000 0.745 85 E HN 0.473 nan 8.360 nan 0.000 0.477 86 I N -2.424 118.125 120.570 -0.034 0.000 3.889 86 I HA 0.253 4.425 4.170 0.003 0.000 0.332 86 I C -0.226 175.892 176.117 0.002 0.000 1.493 86 I CA -0.114 61.175 61.300 -0.019 0.000 1.158 86 I CB 0.132 38.116 38.000 -0.026 0.000 1.117 86 I HN -0.141 nan 8.210 nan 0.000 0.411 87 D N 2.135 122.538 120.400 0.004 0.000 2.686 87 D HA -0.167 4.475 4.640 0.003 0.000 0.235 87 D C -0.195 176.131 176.300 0.043 0.000 1.160 87 D CA 1.006 55.017 54.000 0.017 0.000 0.645 87 D CB -0.764 40.045 40.800 0.015 0.000 1.039 87 D HN 0.529 nan 8.370 nan 0.000 0.423 88 T N 1.437 116.027 114.554 0.059 0.000 2.907 88 T HA 0.396 4.748 4.350 0.003 0.000 0.298 88 T C -2.103 172.677 174.700 0.134 0.000 1.017 88 T CA -1.014 61.162 62.100 0.127 0.000 1.118 88 T CB 1.259 70.212 68.868 0.141 0.000 0.948 88 T HN 0.034 nan 8.240 nan 0.000 0.531 89 P HA 0.082 nan 4.420 nan 0.000 0.262 89 P C 0.674 177.923 177.300 -0.085 0.000 1.199 89 P CA 0.032 63.126 63.100 -0.010 0.000 0.763 89 P CB 0.486 32.090 31.700 -0.160 0.000 0.790 90 E N 4.134 124.283 120.200 -0.086 0.000 2.273 90 E HA -0.259 4.093 4.350 0.003 0.000 0.198 90 E C 1.384 177.911 176.600 -0.122 0.000 1.002 90 E CA 1.642 58.000 56.400 -0.070 0.000 0.828 90 E CB -0.303 29.362 29.700 -0.059 0.000 0.747 90 E HN 0.624 nan 8.360 nan 0.000 0.491 91 E N -1.219 118.810 120.200 -0.286 0.000 2.418 91 E HA -0.151 4.201 4.350 0.003 0.000 0.197 91 E C 1.019 177.446 176.600 -0.288 0.000 1.026 91 E CA 0.605 56.804 56.400 -0.336 0.000 0.862 91 E CB -0.311 29.105 29.700 -0.473 0.000 0.799 91 E HN 0.315 nan 8.360 nan 0.000 0.518 92 F N 0.734 120.691 119.950 0.012 0.000 2.619 92 F HA 0.107 4.636 4.527 0.003 0.000 0.293 92 F C 2.138 177.954 175.800 0.028 0.000 1.119 92 F CA -0.198 57.815 58.000 0.021 0.000 1.445 92 F CB -0.232 38.785 39.000 0.029 0.000 1.119 92 F HN -0.133 nan 8.300 nan 0.000 0.573 93 V N 0.126 120.141 119.914 0.169 0.000 2.252 93 V HA -0.279 3.843 4.120 0.003 0.000 0.249 93 V C 2.461 178.611 176.094 0.094 0.000 1.056 93 V CA 1.999 64.369 62.300 0.116 0.000 1.022 93 V CB -0.477 31.385 31.823 0.064 0.000 0.641 93 V HN 0.204 nan 8.190 nan 0.000 0.445 94 E N -0.460 119.779 120.200 0.066 0.000 2.077 94 E HA -0.146 4.206 4.350 0.003 0.000 0.193 94 E C 0.328 176.964 176.600 0.061 0.000 0.989 94 E CA 1.666 58.096 56.400 0.051 0.000 0.800 94 E CB -1.656 28.060 29.700 0.027 0.000 0.746 94 E HN 0.505 nan 8.360 nan 0.000 0.452 95 P HA -0.076 nan 4.420 nan 0.000 0.220 95 P C 1.436 178.773 177.300 0.061 0.000 1.148 95 P CA 0.761 63.896 63.100 0.057 0.000 0.803 95 P CB 0.097 31.846 31.700 0.082 0.000 0.782 96 I N -1.118 119.527 120.570 0.124 0.000 2.133 96 I HA -0.162 4.010 4.170 0.003 0.000 0.238 96 I C 2.322 178.557 176.117 0.197 0.000 1.074 96 I CA 1.472 62.895 61.300 0.205 0.000 1.342 96 I CB -1.509 36.623 38.000 0.220 0.000 1.053 96 I HN -0.032 nan 8.210 nan 0.000 0.404 97 L N 0.483 121.785 121.223 0.131 0.000 2.012 97 L HA -0.265 4.077 4.340 0.003 0.000 0.210 97 L C 2.651 179.574 176.870 0.088 0.000 1.073 97 L CA 1.615 56.517 54.840 0.103 0.000 0.748 97 L CB -0.706 41.394 42.059 0.068 0.000 0.891 97 L HN 0.261 nan 8.230 nan 0.000 0.431 98 K N 0.837 121.275 120.400 0.064 0.000 2.044 98 K HA -0.301 4.021 4.320 0.003 0.000 0.210 98 K C 2.231 178.855 176.600 0.041 0.000 1.049 98 K CA 2.167 58.478 56.287 0.040 0.000 0.927 98 K CB -0.057 32.455 32.500 0.020 0.000 0.713 98 K HN 0.061 nan 8.250 nan 0.000 0.443 99 K N 0.639 121.061 120.400 0.037 0.000 2.026 99 K HA -0.111 4.211 4.320 0.003 0.000 0.208 99 K C 2.125 178.802 176.600 0.130 0.000 1.048 99 K CA 1.450 57.746 56.287 0.015 0.000 0.929 99 K CB -0.151 32.250 32.500 -0.164 0.000 0.713 99 K HN 0.166 nan 8.250 nan 0.000 0.439 100 L N 0.484 121.849 121.223 0.236 0.000 2.079 100 L HA -0.167 4.175 4.340 0.003 0.000 0.210 100 L C 2.824 179.761 176.870 0.111 0.000 1.081 100 L CA 1.423 56.387 54.840 0.207 0.000 0.752 100 L CB -0.415 41.744 42.059 0.166 0.000 0.896 100 L HN 0.251 nan 8.230 nan 0.000 0.433 101 R N 0.283 120.836 120.500 0.087 0.000 2.062 101 R HA -0.127 4.215 4.340 0.003 0.000 0.231 101 R C 2.352 178.681 176.300 0.048 0.000 1.136 101 R CA 1.419 57.554 56.100 0.059 0.000 0.948 101 R CB -0.673 29.656 30.300 0.048 0.000 0.845 101 R HN 0.359 nan 8.270 nan 0.000 0.430 102 G N 0.932 109.758 108.800 0.043 0.000 2.606 102 G HA2 -0.315 3.647 3.960 0.003 0.000 0.223 102 G HA3 -0.315 3.647 3.960 0.003 0.000 0.223 102 G C 0.946 175.864 174.900 0.031 0.000 1.106 102 G CA 1.293 46.410 45.100 0.028 0.000 0.745 102 G HN 0.609 nan 8.290 nan 0.000 0.597 103 Q N 0.200 120.028 119.800 0.047 0.000 2.165 103 Q HA 0.170 4.512 4.340 0.003 0.000 0.245 103 Q C 0.287 176.311 176.000 0.041 0.000 0.841 103 Q CA 0.390 56.219 55.803 0.042 0.000 1.078 103 Q CB -0.163 28.607 28.738 0.053 0.000 1.169 103 Q HN 0.737 nan 8.270 nan 0.000 0.475 104 Q N -0.084 119.740 119.800 0.040 0.000 2.453 104 Q HA -0.192 4.150 4.340 0.003 0.000 0.294 104 Q C -0.626 175.399 176.000 0.041 0.000 1.295 104 Q CA 0.825 56.652 55.803 0.039 0.000 0.853 104 Q CB -2.302 26.455 28.738 0.030 0.000 1.193 104 Q HN 0.642 nan 8.270 nan 0.000 0.461 105 L N 0.194 121.444 121.223 0.045 0.000 2.416 105 L HA 0.293 4.635 4.340 0.003 0.000 0.216 105 L C 1.304 178.195 176.870 0.035 0.000 1.098 105 L CA 0.754 55.613 54.840 0.032 0.000 0.840 105 L CB 0.206 42.281 42.059 0.026 0.000 0.981 105 L HN 0.546 nan 8.230 nan 0.000 0.462 106 I N -3.768 116.832 120.570 0.049 0.000 2.534 106 I HA 0.502 4.674 4.170 0.003 0.000 0.288 106 I C -1.498 174.660 176.117 0.067 0.000 1.077 106 I CA -0.657 60.677 61.300 0.056 0.000 1.051 106 I CB 2.279 40.306 38.000 0.044 0.000 1.234 106 I HN -0.248 nan 8.210 nan 0.000 0.425 107 D N 4.974 125.430 120.400 0.093 0.000 2.330 107 D HA 0.178 4.820 4.640 0.003 0.000 0.249 107 D C 0.138 176.531 176.300 0.154 0.000 1.306 107 D CA -0.170 53.897 54.000 0.111 0.000 0.956 107 D CB 1.393 42.259 40.800 0.110 0.000 1.261 107 D HN 0.569 nan 8.370 nan 0.000 0.544 108 D N 0.728 121.201 120.400 0.122 0.000 2.149 108 D HA -0.202 4.440 4.640 0.003 0.000 0.198 108 D C 1.601 178.009 176.300 0.180 0.000 0.990 108 D CA 0.836 54.909 54.000 0.122 0.000 0.839 108 D CB 0.008 40.834 40.800 0.043 0.000 0.948 108 D HN 0.615 nan 8.370 nan 0.000 0.460 109 H N 0.743 119.866 119.070 0.088 0.000 2.319 109 H HA -0.087 4.471 4.556 0.004 0.000 0.299 109 H C 1.776 177.162 175.328 0.096 0.000 1.092 109 H CA 1.924 58.022 56.048 0.082 0.000 1.302 109 H CB 0.085 29.881 29.762 0.057 0.000 1.373 109 H HN 0.095 nan 8.280 nan 0.000 0.497 110 A N -0.042 122.936 122.820 0.264 0.000 1.968 110 A HA -0.152 4.170 4.320 0.003 0.000 0.217 110 A C 2.363 180.026 177.584 0.132 0.000 1.169 110 A CA 0.992 53.139 52.037 0.184 0.000 0.638 110 A CB -1.062 18.030 19.000 0.154 0.000 0.812 110 A HN 0.604 nan 8.150 nan 0.000 0.446 111 Y N 0.718 121.049 120.300 0.052 0.000 2.097 111 Y HA -0.161 4.390 4.550 0.002 0.000 0.282 111 Y C 2.682 178.615 175.900 0.055 0.000 1.152 111 Y CA 1.740 59.868 58.100 0.046 0.000 1.136 111 Y CB -0.452 38.028 38.460 0.034 0.000 0.975 111 Y HN 0.311 nan 8.280 nan 0.000 0.498 112 A N 0.569 123.553 122.820 0.273 0.000 1.908 112 A HA -0.204 4.118 4.320 0.003 0.000 0.218 112 A C 2.392 180.013 177.584 0.062 0.000 1.181 112 A CA 2.130 54.271 52.037 0.173 0.000 0.627 112 A CB -1.614 17.438 19.000 0.087 0.000 0.818 112 A HN 0.655 nan 8.150 nan 0.000 0.445 113 A N -0.940 121.873 122.820 -0.011 0.000 1.940 113 A HA -0.114 4.208 4.320 0.003 0.000 0.219 113 A C 2.486 180.046 177.584 -0.039 0.000 1.176 113 A CA 2.284 54.302 52.037 -0.032 0.000 0.631 113 A CB -0.816 18.170 19.000 -0.024 0.000 0.814 113 A HN 0.611 nan 8.150 nan 0.000 0.446 114 S N -2.236 113.429 115.700 -0.059 0.000 2.395 114 S HA -0.132 4.340 4.470 0.003 0.000 0.225 114 S C 1.887 176.396 174.600 -0.152 0.000 1.027 114 S CA 1.228 59.361 58.200 -0.112 0.000 0.965 114 S CB -0.531 62.584 63.200 -0.142 0.000 0.812 114 S HN 0.647 nan 8.310 nan 0.000 0.482 115 Y N 2.060 122.189 120.300 -0.285 0.000 2.181 115 Y HA -0.088 4.463 4.550 0.002 0.000 0.288 115 Y C 2.119 177.903 175.900 -0.193 0.000 1.146 115 Y CA 1.817 59.751 58.100 -0.277 0.000 1.164 115 Y CB -0.559 37.749 38.460 -0.254 0.000 0.982 115 Y HN 0.131 nan 8.280 nan 0.000 0.515 116 V N 0.798 120.646 119.914 -0.110 0.000 2.427 116 V HA -0.247 3.875 4.120 0.003 0.000 0.248 116 V C 2.432 178.349 176.094 -0.295 0.000 1.051 116 V CA 2.078 64.267 62.300 -0.185 0.000 1.048 116 V CB -0.697 31.113 31.823 -0.022 0.000 0.666 116 V HN 0.294 nan 8.190 nan 0.000 0.456 117 R N 0.761 121.130 120.500 -0.218 0.000 2.115 117 R HA -0.118 4.224 4.340 0.003 0.000 0.230 117 R C 2.072 178.222 176.300 -0.250 0.000 1.111 117 R CA 2.278 58.252 56.100 -0.210 0.000 0.976 117 R CB -1.289 28.930 30.300 -0.135 0.000 0.870 117 R HN 0.484 nan 8.270 nan 0.000 0.445 118 T N 0.971 115.351 114.554 -0.290 0.000 2.770 118 T HA -0.019 4.333 4.350 0.003 0.000 0.263 118 T C 1.669 176.161 174.700 -0.347 0.000 1.039 118 T CA 1.365 63.288 62.100 -0.295 0.000 1.142 118 T CB -0.079 68.603 68.868 -0.312 0.000 0.868 118 T HN 0.080 nan 8.240 nan 0.000 0.435 119 M N 0.783 120.089 119.600 -0.491 0.000 2.159 119 M HA 0.056 4.538 4.480 0.003 0.000 0.263 119 M C 2.311 178.398 176.300 -0.355 0.000 1.063 119 M CA 1.221 56.257 55.300 -0.440 0.000 1.110 119 M CB -1.143 31.140 32.600 -0.527 0.000 1.374 119 M HN 0.273 nan 8.290 nan 0.000 0.411 120 I N 0.258 120.553 120.570 -0.458 0.000 2.264 120 I HA -0.359 3.813 4.170 0.003 0.000 0.248 120 I C 1.685 177.654 176.117 -0.247 0.000 1.111 120 I CA 1.478 62.490 61.300 -0.481 0.000 1.382 120 I CB -0.476 37.202 38.000 -0.536 0.000 1.060 120 I HN 0.468 nan 8.210 nan 0.000 0.418 121 N N -0.904 117.672 118.700 -0.207 0.000 2.395 121 N HA -0.086 4.656 4.740 0.003 0.000 0.175 121 N C 1.606 177.054 175.510 -0.103 0.000 1.029 121 N CA 1.372 54.343 53.050 -0.132 0.000 0.897 121 N CB 0.254 38.669 38.487 -0.121 0.000 0.991 121 N HN 0.412 nan 8.380 nan 0.000 0.441 122 T N -3.622 110.857 114.554 -0.124 0.000 2.955 122 T HA 0.167 4.519 4.350 0.003 0.000 0.251 122 T C 0.353 175.012 174.700 -0.068 0.000 1.002 122 T CA -0.088 61.957 62.100 -0.091 0.000 0.970 122 T CB 0.625 69.431 68.868 -0.103 0.000 1.091 122 T HN -0.161 nan 8.240 nan 0.000 0.495 123 D N 0.319 120.670 120.400 -0.083 0.000 2.506 123 D HA 0.498 5.140 4.640 0.003 0.000 0.254 123 D C -0.271 176.052 176.300 0.038 0.000 1.089 123 D CA -0.618 53.362 54.000 -0.033 0.000 1.050 123 D CB 2.262 43.022 40.800 -0.067 0.000 1.221 123 D HN 0.119 nan 8.370 nan 0.000 0.589 124 L N 1.121 122.403 121.223 0.098 0.000 3.218 124 L HA 0.245 4.587 4.340 0.003 0.000 0.279 124 L C 0.214 177.262 176.870 0.297 0.000 1.287 124 L CA -0.100 54.880 54.840 0.234 0.000 1.024 124 L CB 0.338 42.512 42.059 0.192 0.000 1.409 124 L HN -0.066 nan 8.230 nan 0.000 0.580 125 K N 0.421 120.888 120.400 0.112 0.000 2.118 125 K HA 0.549 4.871 4.320 0.003 0.000 0.267 125 K C 0.512 176.912 176.600 -0.333 0.000 0.991 125 K CA -0.401 55.854 56.287 -0.052 0.000 0.916 125 K CB 1.913 34.398 32.500 -0.025 0.000 1.041 125 K HN 0.113 nan 8.250 nan 0.000 0.455 126 G N 1.500 109.802 108.800 -0.830 0.000 2.531 126 G HA2 0.201 4.163 3.960 0.003 0.000 0.313 126 G HA3 0.201 4.163 3.960 0.003 0.000 0.313 126 G C -1.943 172.737 174.900 -0.365 0.000 1.238 126 G CA -1.426 42.956 45.100 -1.196 0.000 0.994 126 G HN 0.285 nan 8.290 nan 0.000 0.493 127 P HA -0.112 nan 4.420 nan 0.000 0.216 127 P C 2.062 179.327 177.300 -0.058 0.000 1.153 127 P CA 1.905 64.937 63.100 -0.113 0.000 0.858 127 P CB 0.076 31.644 31.700 -0.219 0.000 0.789 128 G N -0.185 108.549 108.800 -0.110 0.000 2.440 128 G HA2 -0.236 3.726 3.960 0.003 0.000 0.218 128 G HA3 -0.236 3.726 3.960 0.003 0.000 0.218 128 G C 1.400 176.291 174.900 -0.015 0.000 1.154 128 G CA 0.575 45.643 45.100 -0.053 0.000 0.767 128 G HN 0.163 nan 8.290 nan 0.000 0.552 129 I N 1.168 121.719 120.570 -0.031 0.000 2.439 129 I HA -0.017 4.155 4.170 0.003 0.000 0.251 129 I C 2.631 178.810 176.117 0.103 0.000 1.139 129 I CA 0.413 61.729 61.300 0.028 0.000 1.438 129 I CB -0.629 37.374 38.000 0.005 0.000 1.085 129 I HN 0.104 nan 8.210 nan 0.000 0.427 130 I N 0.671 121.308 120.570 0.111 0.000 2.142 130 I HA -0.239 3.933 4.170 0.003 0.000 0.240 130 I C 2.670 178.893 176.117 0.178 0.000 1.078 130 I CA 1.265 62.702 61.300 0.228 0.000 1.343 130 I CB -1.142 37.000 38.000 0.237 0.000 1.046 130 I HN 0.252 nan 8.210 nan 0.000 0.405 131 R N 0.366 120.931 120.500 0.108 0.000 2.080 131 R HA -0.247 4.095 4.340 0.003 0.000 0.236 131 R C 2.286 178.623 176.300 0.063 0.000 1.137 131 R CA 1.929 58.073 56.100 0.073 0.000 0.943 131 R CB -0.499 29.826 30.300 0.042 0.000 0.846 131 R HN 0.479 nan 8.270 nan 0.000 0.431 132 Q N -0.148 119.688 119.800 0.060 0.000 2.077 132 Q HA -0.268 4.074 4.340 0.003 0.000 0.206 132 Q C 2.240 178.268 176.000 0.047 0.000 0.989 132 Q CA 1.836 57.664 55.803 0.042 0.000 0.853 132 Q CB -0.260 28.502 28.738 0.041 0.000 0.907 132 Q HN 0.456 nan 8.270 nan 0.000 0.418 133 H N 0.509 119.570 119.070 -0.015 0.000 2.293 133 H HA -0.116 4.442 4.556 0.002 0.000 0.300 133 H C 2.108 177.359 175.328 -0.128 0.000 1.082 133 H CA 1.880 57.893 56.048 -0.058 0.000 1.308 133 H CB -0.355 29.382 29.762 -0.043 0.000 1.375 133 H HN 0.342 nan 8.280 nan 0.000 0.495 134 L N 0.325 121.619 121.223 0.118 0.000 2.042 134 L HA -0.202 4.140 4.340 0.003 0.000 0.210 134 L C 3.117 179.972 176.870 -0.025 0.000 1.076 134 L CA 1.378 56.233 54.840 0.026 0.000 0.749 134 L CB -0.342 41.727 42.059 0.017 0.000 0.893 134 L HN 0.227 nan 8.230 nan 0.000 0.432 135 R N -0.370 120.120 120.500 -0.018 0.000 2.096 135 R HA -0.188 4.154 4.340 0.003 0.000 0.235 135 R C 2.228 178.488 176.300 -0.067 0.000 1.127 135 R CA 1.294 57.375 56.100 -0.033 0.000 0.968 135 R CB -0.260 30.030 30.300 -0.018 0.000 0.861 135 R HN 0.485 nan 8.270 nan 0.000 0.440 136 Q N 0.077 119.815 119.800 -0.103 0.000 2.364 136 Q HA -0.074 4.268 4.340 0.003 0.000 0.207 136 Q C 1.057 176.961 176.000 -0.160 0.000 0.970 136 Q CA 0.810 56.528 55.803 -0.140 0.000 0.888 136 Q CB 0.311 28.928 28.738 -0.202 0.000 0.951 136 Q HN 0.052 nan 8.270 nan 0.000 0.469 137 K N -0.875 119.427 120.400 -0.164 0.000 2.387 137 K HA 0.127 4.449 4.320 0.003 0.000 0.198 137 K C 0.835 177.355 176.600 -0.132 0.000 1.022 137 K CA 0.600 56.788 56.287 -0.165 0.000 1.128 137 K CB 0.935 33.320 32.500 -0.191 0.000 0.853 137 K HN 0.295 nan 8.250 nan 0.000 0.523 138 G N 1.849 110.593 108.800 -0.094 0.000 2.148 138 G HA2 -0.259 3.703 3.960 0.003 0.000 0.254 138 G HA3 -0.259 3.703 3.960 0.003 0.000 0.254 138 G C 0.203 175.069 174.900 -0.057 0.000 0.981 138 G CA -0.051 45.009 45.100 -0.068 0.000 0.670 138 G HN 0.302 nan 8.290 nan 0.000 0.528 139 I N 1.588 122.122 120.570 -0.059 0.000 2.474 139 I HA 0.435 4.607 4.170 0.003 0.000 0.287 139 I C 1.576 177.688 176.117 -0.009 0.000 1.048 139 I CA -0.006 61.274 61.300 -0.033 0.000 1.383 139 I CB 0.941 38.928 38.000 -0.022 0.000 1.412 139 I HN 0.156 nan 8.210 nan 0.000 0.531 140 G N 4.028 112.831 108.800 0.006 0.000 2.667 140 G HA2 0.048 4.010 3.960 0.003 0.000 0.250 140 G HA3 0.048 4.010 3.960 0.003 0.000 0.250 140 G C 0.706 175.617 174.900 0.019 0.000 1.212 140 G CA -0.312 44.797 45.100 0.014 0.000 0.874 140 G HN 0.702 nan 8.290 nan 0.000 0.561 141 E N 0.117 120.328 120.200 0.020 0.000 2.152 141 E HA -0.137 4.215 4.350 0.003 0.000 0.192 141 E C 2.869 179.485 176.600 0.028 0.000 0.983 141 E CA 1.302 57.715 56.400 0.021 0.000 0.818 141 E CB -0.418 29.293 29.700 0.018 0.000 0.758 141 E HN 0.539 nan 8.360 nan 0.000 0.467 142 S N 1.316 117.039 115.700 0.038 0.000 2.399 142 S HA -0.150 4.322 4.470 0.003 0.000 0.231 142 S C 1.465 176.098 174.600 0.056 0.000 1.022 142 S CA 1.231 59.464 58.200 0.054 0.000 0.983 142 S CB -0.110 63.132 63.200 0.070 0.000 0.803 142 S HN 0.014 nan 8.310 nan 0.000 0.480 143 D N 1.653 122.080 120.400 0.044 0.000 2.149 143 D HA 0.121 4.763 4.640 0.003 0.000 0.201 143 D C 1.975 178.231 176.300 -0.073 0.000 0.972 143 D CA 0.870 54.850 54.000 -0.033 0.000 0.835 143 D CB -0.274 40.533 40.800 0.012 0.000 0.966 143 D HN 0.462 nan 8.370 nan 0.000 0.476 144 I N 1.233 121.799 120.570 -0.007 0.000 2.202 144 I HA -0.214 3.958 4.170 0.003 0.000 0.242 144 I C 1.710 177.837 176.117 0.015 0.000 1.091 144 I CA 1.008 62.317 61.300 0.014 0.000 1.368 144 I CB -0.237 37.781 38.000 0.031 0.000 1.058 144 I HN -0.132 nan 8.210 nan 0.000 0.410 145 D N 1.177 121.587 120.400 0.017 0.000 2.117 145 D HA -0.182 4.460 4.640 0.003 0.000 0.197 145 D C 1.747 178.061 176.300 0.022 0.000 0.987 145 D CA 1.303 55.319 54.000 0.026 0.000 0.829 145 D CB -0.465 40.354 40.800 0.030 0.000 0.961 145 D HN 0.292 nan 8.370 nan 0.000 0.460 146 D N 0.548 120.949 120.400 0.002 0.000 2.117 146 D HA -0.086 4.556 4.640 0.003 0.000 0.197 146 D C 2.039 178.323 176.300 -0.026 0.000 0.987 146 D CA 1.302 55.305 54.000 0.004 0.000 0.829 146 D CB -0.355 40.456 40.800 0.019 0.000 0.961 146 D HN 0.162 nan 8.370 nan 0.000 0.460 147 A N 0.522 123.297 122.820 -0.075 0.000 1.933 147 A HA -0.124 4.198 4.320 0.003 0.000 0.218 147 A C 1.976 179.582 177.584 0.037 0.000 1.175 147 A CA 0.848 52.863 52.037 -0.037 0.000 0.628 147 A CB -0.457 18.524 19.000 -0.031 0.000 0.814 147 A HN 0.142 nan 8.150 nan 0.000 0.444 148 L N -0.040 121.223 121.223 0.066 0.000 2.376 148 L HA -0.035 4.307 4.340 0.003 0.000 0.219 148 L C 2.399 179.344 176.870 0.125 0.000 1.133 148 L CA 1.814 56.730 54.840 0.127 0.000 0.816 148 L CB -1.517 40.606 42.059 0.107 0.000 0.933 148 L HN 0.347 nan 8.230 nan 0.000 0.449 149 T N 0.019 114.621 114.554 0.080 0.000 2.737 149 T HA -0.280 4.072 4.350 0.003 0.000 0.269 149 T C 1.738 176.493 174.700 0.092 0.000 1.040 149 T CA 1.837 63.981 62.100 0.074 0.000 1.142 149 T CB -0.100 68.802 68.868 0.058 0.000 0.861 149 T HN 0.618 nan 8.240 nan 0.000 0.456 150 Q N -0.014 119.842 119.800 0.093 0.000 2.297 150 Q HA 0.044 4.386 4.340 0.003 0.000 0.204 150 Q C 1.195 177.293 176.000 0.164 0.000 0.962 150 Q CA 0.638 56.494 55.803 0.088 0.000 0.879 150 Q CB -0.520 28.240 28.738 0.037 0.000 0.947 150 Q HN 0.559 nan 8.270 nan 0.000 0.462 151 F N 3.486 123.442 119.950 0.011 0.000 2.661 151 F HA 0.150 4.679 4.527 0.003 0.000 0.356 151 F C -0.236 175.583 175.800 0.032 0.000 1.244 151 F CA -0.729 57.282 58.000 0.019 0.000 1.290 151 F CB 0.317 39.325 39.000 0.013 0.000 1.677 151 F HN -0.039 nan 8.300 nan 0.000 0.649 152 T N 4.530 119.256 114.554 0.285 0.000 2.900 152 T HA 0.023 4.375 4.350 0.003 0.000 0.307 152 T C -1.313 173.451 174.700 0.106 0.000 1.065 152 T CA -0.866 61.320 62.100 0.143 0.000 1.105 152 T CB 1.317 70.251 68.868 0.111 0.000 0.979 152 T HN 0.312 nan 8.240 nan 0.000 0.544 153 P HA -0.108 nan 4.420 nan 0.000 0.217 153 P C 1.321 178.649 177.300 0.047 0.000 1.148 153 P CA 1.105 64.213 63.100 0.013 0.000 0.828 153 P CB 0.177 31.881 31.700 0.007 0.000 0.783 154 E N -0.713 119.524 120.200 0.062 0.000 2.077 154 E HA -0.119 4.233 4.350 0.003 0.000 0.193 154 E C 1.938 178.599 176.600 0.101 0.000 0.989 154 E CA 1.183 57.620 56.400 0.062 0.000 0.800 154 E CB -0.586 29.146 29.700 0.053 0.000 0.746 154 E HN 0.108 nan 8.360 nan 0.000 0.452 155 V N 1.433 121.447 119.914 0.166 0.000 2.358 155 V HA -0.272 3.850 4.120 0.003 0.000 0.246 155 V C 2.275 178.605 176.094 0.392 0.000 1.047 155 V CA 1.767 64.225 62.300 0.263 0.000 1.035 155 V CB -0.561 31.472 31.823 0.350 0.000 0.658 155 V HN 0.229 nan 8.190 nan 0.000 0.452 156 Q N 0.112 120.105 119.800 0.321 0.000 2.061 156 Q HA -0.185 4.157 4.340 0.003 0.000 0.204 156 Q C 2.425 178.501 176.000 0.127 0.000 0.984 156 Q CA 1.904 57.846 55.803 0.232 0.000 0.846 156 Q CB -0.479 28.216 28.738 -0.071 0.000 0.902 156 Q HN 0.662 nan 8.270 nan 0.000 0.421 157 A N 0.871 123.721 122.820 0.050 0.000 2.019 157 A HA -0.215 4.107 4.320 0.003 0.000 0.219 157 A C 1.941 179.514 177.584 -0.017 0.000 1.164 157 A CA 1.185 53.211 52.037 -0.020 0.000 0.644 157 A CB -0.302 18.692 19.000 -0.009 0.000 0.805 157 A HN 0.228 nan 8.150 nan 0.000 0.449 158 E N 0.213 120.441 120.200 0.046 0.000 2.017 158 E HA -0.147 4.205 4.350 0.003 0.000 0.193 158 E C 2.111 178.730 176.600 0.032 0.000 0.997 158 E CA 1.419 57.846 56.400 0.044 0.000 0.804 158 E CB -0.390 29.354 29.700 0.074 0.000 0.757 158 E HN 0.691 nan 8.360 nan 0.000 0.448 159 L N 0.133 121.415 121.223 0.099 0.000 2.093 159 L HA -0.100 4.242 4.340 0.003 0.000 0.208 159 L C 2.579 179.389 176.870 -0.100 0.000 1.085 159 L CA 1.108 56.015 54.840 0.112 0.000 0.755 159 L CB -0.701 41.579 42.059 0.368 0.000 0.904 159 L HN 0.031 nan 8.230 nan 0.000 0.435 160 A N 0.247 122.808 122.820 -0.433 0.000 2.015 160 A HA -0.198 4.124 4.320 0.003 0.000 0.219 160 A C 2.451 179.864 177.584 -0.286 0.000 1.163 160 A CA 1.525 53.085 52.037 -0.796 0.000 0.646 160 A CB -0.357 18.058 19.000 -0.976 0.000 0.806 160 A HN 0.320 nan 8.150 nan 0.000 0.448 161 K N -0.582 119.730 120.400 -0.146 0.000 2.057 161 K HA -0.123 4.199 4.320 0.003 0.000 0.206 161 K C 1.933 178.529 176.600 -0.007 0.000 1.050 161 K CA 1.204 57.462 56.287 -0.049 0.000 0.935 161 K CB -0.044 32.438 32.500 -0.031 0.000 0.715 161 K HN 0.119 nan 8.250 nan 0.000 0.439 162 K N 0.901 121.294 120.400 -0.011 0.000 2.217 162 K HA -0.079 4.243 4.320 0.003 0.000 0.202 162 K C 1.946 178.565 176.600 0.031 0.000 1.051 162 K CA 0.541 56.840 56.287 0.020 0.000 0.952 162 K CB -0.167 32.348 32.500 0.026 0.000 0.736 162 K HN 0.141 nan 8.250 nan 0.000 0.453 163 L N 0.544 121.771 121.223 0.006 0.000 2.109 163 L HA 0.022 4.364 4.340 0.003 0.000 0.207 163 L C 2.002 178.893 176.870 0.035 0.000 1.086 163 L CA 1.754 56.612 54.840 0.029 0.000 0.760 163 L CB -0.678 41.398 42.059 0.027 0.000 0.910 163 L HN 0.068 nan 8.230 nan 0.000 0.437 164 A N -0.372 122.475 122.820 0.045 0.000 1.898 164 A HA -0.122 4.200 4.320 0.003 0.000 0.216 164 A C 2.231 179.953 177.584 0.230 0.000 1.181 164 A CA 1.791 53.892 52.037 0.107 0.000 0.620 164 A CB -0.839 18.293 19.000 0.219 0.000 0.819 164 A HN 0.474 nan 8.150 nan 0.000 0.442 165 L N -0.624 120.728 121.223 0.215 0.000 2.012 165 L HA -0.238 4.104 4.340 0.003 0.000 0.210 165 L C 2.661 179.642 176.870 0.184 0.000 1.073 165 L CA 2.088 57.064 54.840 0.227 0.000 0.748 165 L CB -0.493 41.636 42.059 0.117 0.000 0.891 165 L HN 0.450 nan 8.230 nan 0.000 0.431 166 K N 0.585 121.048 120.400 0.106 0.000 2.026 166 K HA -0.178 4.144 4.320 0.003 0.000 0.208 166 K C 2.146 178.775 176.600 0.048 0.000 1.048 166 K CA 1.338 57.663 56.287 0.063 0.000 0.929 166 K CB -0.107 32.416 32.500 0.038 0.000 0.713 166 K HN 0.210 nan 8.250 nan 0.000 0.439 167 L N -0.100 121.145 121.223 0.036 0.000 2.131 167 L HA -0.150 4.192 4.340 0.003 0.000 0.210 167 L C 2.179 179.073 176.870 0.040 0.000 1.092 167 L CA 0.868 55.714 54.840 0.010 0.000 0.759 167 L CB -0.383 41.667 42.059 -0.014 0.000 0.903 167 L HN 0.140 nan 8.230 nan 0.000 0.435 168 F N 0.459 120.472 119.950 0.105 0.000 2.293 168 F HA -0.178 4.351 4.527 0.004 0.000 0.300 168 F C 2.710 178.548 175.800 0.064 0.000 1.086 168 F CA 1.209 59.270 58.000 0.102 0.000 1.375 168 F CB -0.319 38.726 39.000 0.075 0.000 1.045 168 F HN 0.047 nan 8.300 nan 0.000 0.516 169 R N 0.912 121.527 120.500 0.191 0.000 2.062 169 R HA -0.072 4.270 4.340 0.003 0.000 0.226 169 R C 2.266 178.567 176.300 0.003 0.000 1.125 169 R CA 1.552 57.705 56.100 0.088 0.000 0.966 169 R CB -0.783 29.547 30.300 0.050 0.000 0.861 169 R HN 0.169 nan 8.270 nan 0.000 0.433 170 R N -0.829 119.606 120.500 -0.108 0.000 2.083 170 R HA -0.149 4.193 4.340 0.003 0.000 0.237 170 R C 0.625 176.730 176.300 -0.325 0.000 1.137 170 R CA 1.693 57.606 56.100 -0.311 0.000 0.951 170 R CB -0.241 29.701 30.300 -0.597 0.000 0.851 170 R HN 0.355 nan 8.270 nan 0.000 0.434 171 Y N 0.917 121.231 120.300 0.023 0.000 2.645 171 Y HA 0.179 4.731 4.550 0.003 0.000 0.307 171 Y C 1.342 177.278 175.900 0.060 0.000 1.151 171 Y CA -0.281 57.833 58.100 0.023 0.000 1.291 171 Y CB 0.012 38.464 38.460 -0.012 0.000 1.135 171 Y HN 0.157 nan 8.280 nan 0.000 0.523 172 R N 0.207 120.807 120.500 0.166 0.000 2.285 172 R HA -0.109 4.233 4.340 0.003 0.000 0.213 172 R C 1.148 177.515 176.300 0.111 0.000 1.068 172 R CA 1.406 57.595 56.100 0.149 0.000 1.004 172 R CB -0.414 29.950 30.300 0.106 0.000 0.873 172 R HN 0.329 nan 8.270 nan 0.000 0.467 173 N N 0.863 119.625 118.700 0.102 0.000 2.463 173 N HA -0.102 4.640 4.740 0.003 0.000 0.181 173 N C -0.148 175.410 175.510 0.080 0.000 1.078 173 N CA 0.210 53.306 53.050 0.077 0.000 0.902 173 N CB 0.148 38.673 38.487 0.063 0.000 0.970 173 N HN 0.408 nan 8.380 nan 0.000 0.451 174 Q N 0.964 120.827 119.800 0.105 0.000 2.227 174 Q HA 0.430 4.772 4.340 0.003 0.000 0.245 174 Q C -2.438 173.606 176.000 0.073 0.000 0.926 174 Q CA -1.967 53.885 55.803 0.081 0.000 0.895 174 Q CB 0.872 29.657 28.738 0.078 0.000 1.230 174 Q HN 0.119 nan 8.270 nan 0.000 0.450 175 P HA -0.103 nan 4.420 nan 0.000 0.265 175 P C 0.177 177.514 177.300 0.061 0.000 1.193 175 P CA 0.203 63.331 63.100 0.048 0.000 0.765 175 P CB 0.656 32.375 31.700 0.031 0.000 0.823 176 E N 3.646 123.888 120.200 0.070 0.000 2.196 176 E HA -0.321 4.031 4.350 0.003 0.000 0.222 176 E C 1.886 178.546 176.600 0.100 0.000 1.072 176 E CA 2.112 58.569 56.400 0.095 0.000 0.902 176 E CB -0.347 29.395 29.700 0.070 0.000 0.780 176 E HN 0.366 nan 8.360 nan 0.000 0.467 177 R N -0.200 120.338 120.500 0.063 0.000 2.070 177 R HA -0.110 4.232 4.340 0.003 0.000 0.233 177 R C 2.646 178.958 176.300 0.020 0.000 1.137 177 R CA 1.723 57.852 56.100 0.047 0.000 0.945 177 R CB -0.297 30.020 30.300 0.028 0.000 0.845 177 R HN 0.146 nan 8.270 nan 0.000 0.430 178 R N 0.392 120.894 120.500 0.003 0.000 2.120 178 R HA -0.149 4.193 4.340 0.003 0.000 0.234 178 R C 2.424 178.683 176.300 -0.068 0.000 1.123 178 R CA 1.559 57.635 56.100 -0.040 0.000 0.975 178 R CB -0.186 30.094 30.300 -0.033 0.000 0.866 178 R HN 0.208 nan 8.270 nan 0.000 0.446 179 R N 0.758 121.261 120.500 0.004 0.000 2.082 179 R HA -0.154 4.188 4.340 0.003 0.000 0.234 179 R C 1.846 178.126 176.300 -0.034 0.000 1.136 179 R CA 2.124 58.248 56.100 0.039 0.000 0.935 179 R CB -0.121 30.290 30.300 0.185 0.000 0.842 179 R HN 0.351 nan 8.270 nan 0.000 0.430 180 E N 0.043 120.288 120.200 0.075 0.000 2.150 180 E HA -0.221 4.131 4.350 0.003 0.000 0.193 180 E C 2.183 178.702 176.600 -0.135 0.000 0.985 180 E CA 1.004 57.425 56.400 0.035 0.000 0.814 180 E CB -0.034 29.809 29.700 0.238 0.000 0.752 180 E HN 0.520 nan 8.360 nan 0.000 0.466 181 Q N 0.669 120.400 119.800 -0.115 0.000 2.119 181 Q HA -0.164 4.178 4.340 0.003 0.000 0.201 181 Q C 2.014 177.873 176.000 -0.236 0.000 0.972 181 Q CA 1.057 56.766 55.803 -0.157 0.000 0.847 181 Q CB 0.010 28.681 28.738 -0.112 0.000 0.903 181 Q HN -0.061 nan 8.270 nan 0.000 0.433 182 K N -0.065 120.153 120.400 -0.305 0.000 2.211 182 K HA -0.076 4.246 4.320 0.003 0.000 0.203 182 K C 1.690 178.068 176.600 -0.370 0.000 1.050 182 K CA 0.632 56.648 56.287 -0.453 0.000 0.945 182 K CB 0.032 32.018 32.500 -0.856 0.000 0.732 182 K HN -0.008 nan 8.250 nan 0.000 0.451 183 V N 0.523 120.215 119.914 -0.370 0.000 2.323 183 V HA -0.205 3.917 4.120 0.003 0.000 0.244 183 V C 2.177 178.053 176.094 -0.363 0.000 1.041 183 V CA 1.593 63.659 62.300 -0.390 0.000 1.025 183 V CB -0.390 30.986 31.823 -0.746 0.000 0.656 183 V HN 0.367 nan 8.190 nan 0.000 0.451 184 Q N -0.461 119.067 119.800 -0.454 0.000 2.061 184 Q HA -0.255 4.087 4.340 0.003 0.000 0.204 184 Q C 2.432 178.260 176.000 -0.288 0.000 0.984 184 Q CA 1.696 57.176 55.803 -0.538 0.000 0.846 184 Q CB -0.199 28.225 28.738 -0.524 0.000 0.902 184 Q HN 0.575 nan 8.270 nan 0.000 0.421 185 Q N -0.617 119.053 119.800 -0.218 0.000 2.170 185 Q HA -0.103 4.239 4.340 0.003 0.000 0.203 185 Q C 2.098 178.046 176.000 -0.086 0.000 0.976 185 Q CA 1.538 57.260 55.803 -0.135 0.000 0.858 185 Q CB -0.726 27.932 28.738 -0.134 0.000 0.907 185 Q HN 0.496 nan 8.270 nan 0.000 0.433 186 G N 0.643 109.389 108.800 -0.091 0.000 2.418 186 G HA2 -0.184 3.778 3.960 0.003 0.000 0.217 186 G HA3 -0.184 3.778 3.960 0.003 0.000 0.217 186 G C 1.425 176.348 174.900 0.037 0.000 1.158 186 G CA 0.455 45.549 45.100 -0.011 0.000 0.771 186 G HN 0.240 nan 8.290 nan 0.000 0.545 187 L N 1.362 122.593 121.223 0.014 0.000 2.056 187 L HA -0.027 4.315 4.340 0.003 0.000 0.207 187 L C 3.358 180.333 176.870 0.175 0.000 1.078 187 L CA 2.275 57.198 54.840 0.139 0.000 0.749 187 L CB -0.974 41.117 42.059 0.052 0.000 0.901 187 L HN 0.441 nan 8.230 nan 0.000 0.433 188 T N -4.108 110.482 114.554 0.060 0.000 2.777 188 T HA -0.192 4.160 4.350 0.003 0.000 0.266 188 T C 1.826 176.546 174.700 0.033 0.000 1.040 188 T CA 1.629 63.757 62.100 0.046 0.000 1.141 188 T CB -1.064 67.804 68.868 -0.001 0.000 0.868 188 T HN 0.454 nan 8.240 nan 0.000 0.444 189 T N -0.987 113.581 114.554 0.025 0.000 3.007 189 T HA 0.074 4.426 4.350 0.003 0.000 0.270 189 T C 1.728 176.448 174.700 0.033 0.000 1.107 189 T CA 1.108 63.221 62.100 0.021 0.000 1.118 189 T CB -0.363 68.515 68.868 0.018 0.000 0.889 189 T HN 0.340 nan 8.240 nan 0.000 0.506 190 K N 0.799 121.236 120.400 0.061 0.000 2.417 190 K HA 0.393 4.715 4.320 0.003 0.000 0.196 190 K C 1.462 178.015 176.600 -0.079 0.000 1.023 190 K CA 0.432 56.751 56.287 0.055 0.000 1.122 190 K CB -0.536 32.074 32.500 0.183 0.000 0.850 190 K HN 0.467 nan 8.250 nan 0.000 0.521 191 G N -0.186 108.575 108.800 -0.065 0.000 2.176 191 G HA2 -0.264 3.698 3.960 0.003 0.000 0.253 191 G HA3 -0.264 3.698 3.960 0.003 0.000 0.253 191 G C -0.126 174.640 174.900 -0.223 0.000 0.979 191 G CA 0.014 45.022 45.100 -0.152 0.000 0.641 191 G HN 0.213 nan 8.290 nan 0.000 0.530 192 F N 2.614 122.563 119.950 -0.002 0.000 2.412 192 F HA 0.545 5.073 4.527 0.003 0.000 0.348 192 F C 1.422 177.209 175.800 -0.022 0.000 1.102 192 F CA -0.132 57.854 58.000 -0.023 0.000 1.196 192 F CB 1.310 40.313 39.000 0.004 0.000 1.144 192 F HN 0.268 nan 8.300 nan 0.000 0.541 193 S N 0.842 116.633 115.700 0.152 0.000 2.585 193 S HA 0.104 4.576 4.470 0.003 0.000 0.273 193 S C 1.193 175.857 174.600 0.108 0.000 1.339 193 S CA -0.227 58.023 58.200 0.084 0.000 1.028 193 S CB 1.110 64.333 63.200 0.039 0.000 0.906 193 S HN 0.727 nan 8.310 nan 0.000 0.528 194 S N 2.011 117.758 115.700 0.078 0.000 2.370 194 S HA -0.214 4.258 4.470 0.003 0.000 0.226 194 S C 2.059 176.723 174.600 0.108 0.000 1.033 194 S CA 1.291 59.546 58.200 0.093 0.000 1.011 194 S CB -1.638 61.600 63.200 0.063 0.000 0.852 194 S HN 1.226 nan 8.310 nan 0.000 0.457 195 S N 1.675 117.417 115.700 0.070 0.000 2.441 195 S HA -0.101 4.371 4.470 0.003 0.000 0.242 195 S C 1.717 176.345 174.600 0.048 0.000 1.018 195 S CA 1.182 59.412 58.200 0.050 0.000 0.988 195 S CB -1.054 62.163 63.200 0.029 0.000 0.778 195 S HN 0.438 nan 8.310 nan 0.000 0.498 196 V N -0.027 119.928 119.914 0.069 0.000 2.591 196 V HA -0.032 4.090 4.120 0.003 0.000 0.249 196 V C 2.162 178.283 176.094 0.045 0.000 1.053 196 V CA 1.401 63.726 62.300 0.042 0.000 1.068 196 V CB -1.095 30.759 31.823 0.051 0.000 0.689 196 V HN 0.566 nan 8.190 nan 0.000 0.462 197 Y N 1.584 121.869 120.300 -0.026 0.000 2.333 197 Y HA -0.187 4.365 4.550 0.004 0.000 0.290 197 Y C 2.328 178.223 175.900 -0.008 0.000 1.144 197 Y CA 1.731 59.817 58.100 -0.024 0.000 1.228 197 Y CB -0.065 38.391 38.460 -0.007 0.000 0.985 197 Y HN 0.302 nan 8.280 nan 0.000 0.542 198 E N -0.250 119.911 120.200 -0.066 0.000 2.047 198 E HA -0.185 4.167 4.350 0.003 0.000 0.191 198 E C 2.112 178.629 176.600 -0.138 0.000 0.987 198 E CA 1.767 58.094 56.400 -0.121 0.000 0.799 198 E CB -0.386 29.297 29.700 -0.029 0.000 0.752 198 E HN 0.486 nan 8.360 nan 0.000 0.449 199 M N -0.016 119.533 119.600 -0.085 0.000 2.530 199 M HA -0.094 4.388 4.480 0.003 0.000 0.261 199 M C 1.500 177.741 176.300 -0.098 0.000 1.067 199 M CA 1.139 56.396 55.300 -0.072 0.000 1.071 199 M CB -0.200 32.375 32.600 -0.042 0.000 1.405 199 M HN 0.251 nan 8.290 nan 0.000 0.478 200 I N -5.364 115.111 120.570 -0.159 0.000 4.439 200 I HA 0.170 4.342 4.170 0.003 0.000 0.331 200 I C 1.701 177.673 176.117 -0.242 0.000 1.345 200 I CA -0.223 60.983 61.300 -0.157 0.000 1.193 200 I CB -0.148 37.785 38.000 -0.112 0.000 1.221 200 I HN -0.064 nan 8.210 nan 0.000 0.429 201 K N 2.140 122.286 120.400 -0.422 0.000 2.000 201 K HA -0.237 4.085 4.320 0.003 0.000 0.218 201 K C 1.534 178.000 176.600 -0.224 0.000 1.053 201 K CA 2.532 58.509 56.287 -0.516 0.000 0.946 201 K CB -0.194 31.983 32.500 -0.538 0.000 0.723 201 K HN 0.350 nan 8.250 nan 0.000 0.446 202 D N 0.539 120.844 120.400 -0.159 0.000 2.384 202 D HA -0.098 4.544 4.640 0.003 0.000 0.222 202 D C 0.470 176.719 176.300 -0.085 0.000 0.976 202 D CA 0.699 54.640 54.000 -0.098 0.000 0.915 202 D CB 0.221 40.976 40.800 -0.076 0.000 0.896 202 D HN 0.372 nan 8.370 nan 0.000 0.523 203 E N 0.000 120.145 120.200 -0.092 0.000 2.725 203 E HA 0.000 4.352 4.350 0.003 0.000 0.291 203 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 203 E CB 0.000 29.665 29.700 -0.059 0.000 0.812 203 E HN 0.000 nan 8.360 nan 0.000 0.440