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 2fzs_1_I DATA FIRST_RESID 2 DATA SEQUENCE LVPMVXXXXX XXXXSFDIYS RLLKERVIFL TGQVEDHMAN LIVAQMLFLE DATA SEQUENCE AENPEKDIYL YINSPGGVIT AGMSIYDTMQ FIKPDVSTIC MGQAASMGAF DATA SEQUENCE LLTAGAKGKR FCLPNSRVMI HQPLGGYQGQ ATDIEIHARE ILKVKGRMNE DATA SEQUENCE LMALHTGQSL EQIERDTERD RFLSAPEAVE YGLVDSILTH RN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.867 176.870 -0.005 0.000 1.165 2 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 2 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 3 V N 2.940 122.850 119.914 -0.006 0.000 2.443 3 V HA 0.620 4.740 4.120 -0.000 0.000 0.293 3 V C -1.916 174.148 176.094 -0.050 0.000 1.021 3 V CA -1.038 61.241 62.300 -0.035 0.000 0.848 3 V CB 1.745 33.579 31.823 0.017 0.000 0.998 3 V HN 0.806 nan 8.190 nan 0.000 0.424 4 P HA 0.271 nan 4.420 nan 0.000 0.268 4 P C -0.481 176.795 177.300 -0.039 0.000 1.208 4 P CA -0.128 62.934 63.100 -0.063 0.000 0.777 4 P CB 0.363 32.012 31.700 -0.086 0.000 0.875 5 M N 0.987 120.579 119.600 -0.013 0.000 2.537 5 M HA 0.481 4.961 4.480 -0.000 0.000 0.324 5 M C -0.165 176.150 176.300 0.025 0.000 1.187 5 M CA -0.792 54.517 55.300 0.015 0.000 0.993 5 M CB 1.725 34.333 32.600 0.013 0.000 1.666 5 M HN 0.052 nan 8.290 nan 0.000 0.461 17 F N 2.985 122.943 119.950 0.013 0.000 2.579 17 F HA 0.519 5.046 4.527 -0.000 0.000 0.324 17 F C 0.573 176.378 175.800 0.009 0.000 1.058 17 F CA -1.009 57.002 58.000 0.018 0.000 0.944 17 F CB 1.012 40.030 39.000 0.031 0.000 1.245 17 F HN 0.551 nan 8.300 nan 0.000 0.477 18 D N 0.674 121.215 120.400 0.235 0.000 2.377 18 D HA 0.027 4.666 4.640 -0.000 0.000 0.245 18 D C 1.238 177.583 176.300 0.075 0.000 1.196 18 D CA -0.269 53.802 54.000 0.118 0.000 0.962 18 D CB 0.946 41.809 40.800 0.104 0.000 1.127 18 D HN 0.499 nan 8.370 nan 0.000 0.471 19 I N 0.414 120.941 120.570 -0.072 0.000 2.264 19 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 19 I C 1.670 177.713 176.117 -0.123 0.000 1.111 19 I CA 1.362 62.557 61.300 -0.174 0.000 1.382 19 I CB -0.397 37.386 38.000 -0.360 0.000 1.060 19 I HN 0.367 nan 8.210 nan 0.000 0.418 20 Y N 0.128 120.466 120.300 0.063 0.000 2.263 20 Y HA -0.109 4.441 4.550 -0.000 0.000 0.292 20 Y C 2.802 178.737 175.900 0.058 0.000 1.130 20 Y CA 1.296 59.463 58.100 0.112 0.000 1.179 20 Y CB -1.184 37.343 38.460 0.112 0.000 0.998 20 Y HN 0.120 nan 8.280 nan 0.000 0.532 21 S N -0.159 115.637 115.700 0.159 0.000 2.382 21 S HA -0.197 4.272 4.470 -0.000 0.000 0.228 21 S C 2.066 176.419 174.600 -0.412 0.000 1.027 21 S CA 1.358 59.544 58.200 -0.024 0.000 0.991 21 S CB -0.250 63.058 63.200 0.179 0.000 0.823 21 S HN 0.269 nan 8.310 nan 0.000 0.469 22 R N 1.801 122.135 120.500 -0.276 0.000 2.081 22 R HA 0.089 4.429 4.340 -0.000 0.000 0.235 22 R C 1.906 178.093 176.300 -0.189 0.000 1.131 22 R CA 1.412 57.315 56.100 -0.330 0.000 0.960 22 R CB -0.862 29.428 30.300 -0.016 0.000 0.856 22 R HN 0.404 nan 8.270 nan 0.000 0.436 23 L N -0.060 121.147 121.223 -0.027 0.000 2.240 23 L HA -0.029 4.311 4.340 -0.000 0.000 0.211 23 L C 2.089 178.975 176.870 0.027 0.000 1.106 23 L CA 0.412 55.282 54.840 0.050 0.000 0.793 23 L CB -0.447 41.737 42.059 0.208 0.000 0.927 23 L HN 0.223 nan 8.230 nan 0.000 0.446 24 L N 0.564 121.796 121.223 0.016 0.000 2.187 24 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 24 L C 2.438 179.318 176.870 0.017 0.000 1.100 24 L CA 1.710 56.575 54.840 0.040 0.000 0.765 24 L CB -0.495 41.602 42.059 0.064 0.000 0.904 24 L HN 0.096 nan 8.230 nan 0.000 0.437 25 K N -0.534 119.798 120.400 -0.113 0.000 2.209 25 K HA -0.122 4.197 4.320 -0.000 0.000 0.204 25 K C 1.181 177.773 176.600 -0.012 0.000 1.048 25 K CA 1.183 57.415 56.287 -0.092 0.000 0.940 25 K CB 0.097 32.452 32.500 -0.242 0.000 0.729 25 K HN 0.354 nan 8.250 nan 0.000 0.451 26 E N 0.837 121.038 120.200 0.001 0.000 2.403 26 E HA -0.007 4.343 4.350 -0.000 0.000 0.187 26 E C -0.448 176.205 176.600 0.089 0.000 1.073 26 E CA 0.085 56.508 56.400 0.038 0.000 0.888 26 E CB 0.204 29.921 29.700 0.028 0.000 1.035 26 E HN 0.254 nan 8.360 nan 0.000 0.471 27 R N -0.728 119.818 120.500 0.076 0.000 3.651 27 R HA -0.130 4.210 4.340 -0.000 0.000 0.292 27 R C -0.375 175.999 176.300 0.123 0.000 1.161 27 R CA 0.366 56.518 56.100 0.088 0.000 0.787 27 R CB -2.656 27.690 30.300 0.078 0.000 1.249 27 R HN -0.043 nan 8.270 nan 0.000 0.476 28 V N 2.074 122.037 119.914 0.082 0.000 2.398 28 V HA 0.543 4.663 4.120 -0.000 0.000 0.286 28 V C 0.598 176.627 176.094 -0.108 0.000 1.026 28 V CA -0.452 61.856 62.300 0.013 0.000 0.868 28 V CB 1.946 33.752 31.823 -0.028 0.000 0.982 28 V HN 0.154 nan 8.190 nan 0.000 0.443 29 I N 4.489 124.957 120.570 -0.170 0.000 2.569 29 I HA 0.526 4.696 4.170 -0.000 0.000 0.296 29 I C -1.185 174.760 176.117 -0.286 0.000 1.028 29 I CA -0.455 60.762 61.300 -0.138 0.000 1.082 29 I CB 2.256 40.248 38.000 -0.013 0.000 1.264 29 I HN 0.392 nan 8.210 nan 0.000 0.429 30 F N 5.521 125.521 119.950 0.082 0.000 2.444 30 F HA 0.473 4.999 4.527 -0.000 0.000 0.342 30 F C -0.161 175.648 175.800 0.016 0.000 1.121 30 F CA -0.551 57.489 58.000 0.067 0.000 0.997 30 F CB 1.497 40.478 39.000 -0.031 0.000 1.130 30 F HN 0.209 nan 8.300 nan 0.000 0.454 31 L N 4.071 125.428 121.223 0.224 0.000 2.264 31 L HA 0.581 4.921 4.340 -0.000 0.000 0.287 31 L C -0.855 176.102 176.870 0.146 0.000 1.039 31 L CA 0.190 55.116 54.840 0.143 0.000 0.829 31 L CB 0.481 42.607 42.059 0.111 0.000 1.211 31 L HN 0.632 nan 8.230 nan 0.000 0.427 32 T N 3.624 118.235 114.554 0.095 0.000 2.881 32 T HA 0.772 5.122 4.350 -0.000 0.000 0.290 32 T C -0.008 174.719 174.700 0.045 0.000 1.000 32 T CA 0.138 62.279 62.100 0.070 0.000 0.978 32 T CB 1.710 70.598 68.868 0.033 0.000 0.997 32 T HN 1.052 nan 8.240 nan 0.000 0.443 33 G N 2.370 111.198 108.800 0.048 0.000 2.660 33 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.215 33 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.215 33 G C -0.519 174.406 174.900 0.043 0.000 1.345 33 G CA -0.719 44.405 45.100 0.040 0.000 0.877 33 G HN 0.842 nan 8.290 nan 0.000 0.549 34 Q N -0.737 119.086 119.800 0.039 0.000 2.286 34 Q HA 0.435 4.775 4.340 -0.000 0.000 0.290 34 Q C 0.539 176.564 176.000 0.040 0.000 1.049 34 Q CA 0.119 55.945 55.803 0.039 0.000 0.923 34 Q CB 0.901 29.661 28.738 0.037 0.000 1.183 34 Q HN 0.995 nan 8.270 nan 0.000 0.383 35 V N 5.474 125.411 119.914 0.039 0.000 2.470 35 V HA 0.238 4.358 4.120 -0.000 0.000 0.276 35 V C 0.060 176.173 176.094 0.031 0.000 1.040 35 V CA 0.240 62.563 62.300 0.038 0.000 1.008 35 V CB 0.493 32.339 31.823 0.039 0.000 0.990 35 V HN 0.848 nan 8.190 nan 0.000 0.477 36 E N 2.290 122.510 120.200 0.033 0.000 2.433 36 E HA 0.274 4.624 4.350 -0.000 0.000 0.278 36 E C -0.221 176.385 176.600 0.011 0.000 0.976 36 E CA -0.847 55.571 56.400 0.029 0.000 0.793 36 E CB 1.662 31.392 29.700 0.051 0.000 1.311 36 E HN 0.509 nan 8.360 nan 0.000 0.460 37 D N 0.243 120.622 120.400 -0.035 0.000 2.149 37 D HA -0.203 4.436 4.640 -0.000 0.000 0.194 37 D C 1.352 177.537 176.300 -0.191 0.000 1.001 37 D CA 1.580 55.491 54.000 -0.148 0.000 0.849 37 D CB 0.056 40.694 40.800 -0.270 0.000 0.939 37 D HN 0.414 nan 8.370 nan 0.000 0.449 38 H N -0.218 118.862 119.070 0.016 0.000 2.384 38 H HA 0.014 4.570 4.556 -0.000 0.000 0.300 38 H C 2.320 177.657 175.328 0.015 0.000 1.057 38 H CA 1.317 57.374 56.048 0.014 0.000 1.370 38 H CB -0.122 29.647 29.762 0.012 0.000 1.417 38 H HN 0.231 nan 8.280 nan 0.000 0.527 39 M N 0.750 120.426 119.600 0.126 0.000 2.213 39 M HA 0.057 4.537 4.480 -0.000 0.000 0.263 39 M C 2.431 178.762 176.300 0.053 0.000 1.062 39 M CA 1.874 57.218 55.300 0.073 0.000 1.105 39 M CB -0.547 32.087 32.600 0.056 0.000 1.385 39 M HN 0.056 nan 8.290 nan 0.000 0.417 40 A N 0.627 123.470 122.820 0.039 0.000 1.930 40 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 40 A C 2.245 179.844 177.584 0.026 0.000 1.175 40 A CA 1.958 54.012 52.037 0.030 0.000 0.627 40 A CB -1.079 17.929 19.000 0.014 0.000 0.815 40 A HN 0.657 nan 8.150 nan 0.000 0.443 41 N N -0.039 118.669 118.700 0.014 0.000 2.188 41 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 41 N C 1.564 177.098 175.510 0.041 0.000 1.018 41 N CA 1.369 54.429 53.050 0.017 0.000 0.858 41 N CB -0.506 37.981 38.487 -0.000 0.000 0.989 41 N HN 0.304 nan 8.380 nan 0.000 0.426 42 L N 0.767 122.021 121.223 0.052 0.000 2.043 42 L HA -0.061 4.278 4.340 -0.000 0.000 0.212 42 L C 2.122 179.022 176.870 0.049 0.000 1.075 42 L CA 1.361 56.230 54.840 0.049 0.000 0.752 42 L CB -0.416 41.669 42.059 0.043 0.000 0.891 42 L HN 0.214 nan 8.230 nan 0.000 0.432 43 I N -2.169 118.430 120.570 0.048 0.000 2.252 43 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 43 I C 2.277 178.427 176.117 0.056 0.000 1.102 43 I CA 0.869 62.200 61.300 0.052 0.000 1.385 43 I CB -0.299 37.731 38.000 0.051 0.000 1.064 43 I HN 0.034 nan 8.210 nan 0.000 0.414 44 V N 1.066 121.011 119.914 0.052 0.000 2.287 44 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 44 V C 2.741 178.877 176.094 0.071 0.000 1.053 44 V CA 2.091 64.424 62.300 0.054 0.000 1.027 44 V CB -1.046 30.800 31.823 0.038 0.000 0.646 44 V HN 0.506 nan 8.190 nan 0.000 0.447 45 A N -0.886 121.976 122.820 0.070 0.000 1.908 45 A HA -0.316 4.003 4.320 -0.000 0.000 0.218 45 A C 2.171 179.834 177.584 0.132 0.000 1.181 45 A CA 2.163 54.253 52.037 0.089 0.000 0.627 45 A CB -0.506 18.533 19.000 0.065 0.000 0.818 45 A HN 0.643 nan 8.150 nan 0.000 0.445 46 Q N -1.001 118.868 119.800 0.116 0.000 2.050 46 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 46 Q C 2.250 178.350 176.000 0.167 0.000 0.980 46 Q CA 1.717 57.618 55.803 0.162 0.000 0.840 46 Q CB -0.301 28.506 28.738 0.114 0.000 0.898 46 Q HN 0.724 nan 8.270 nan 0.000 0.424 47 M N 0.242 119.902 119.600 0.100 0.000 2.082 47 M HA -0.230 4.250 4.480 -0.000 0.000 0.258 47 M C 2.143 178.486 176.300 0.072 0.000 1.069 47 M CA 1.567 56.905 55.300 0.064 0.000 1.102 47 M CB -0.410 32.217 32.600 0.045 0.000 1.336 47 M HN 0.222 nan 8.290 nan 0.000 0.404 48 L N -1.136 120.152 121.223 0.108 0.000 2.056 48 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 48 L C 2.513 179.454 176.870 0.117 0.000 1.078 48 L CA 1.040 55.948 54.840 0.113 0.000 0.749 48 L CB -0.746 41.389 42.059 0.127 0.000 0.901 48 L HN 0.205 nan 8.230 nan 0.000 0.433 49 F N 0.852 120.823 119.950 0.035 0.000 2.091 49 F HA -0.262 4.265 4.527 -0.000 0.000 0.299 49 F C 2.162 177.975 175.800 0.022 0.000 1.103 49 F CA 1.663 59.682 58.000 0.032 0.000 1.228 49 F CB -0.279 38.743 39.000 0.036 0.000 0.984 49 F HN -0.122 nan 8.300 nan 0.000 0.477 50 L N 0.015 121.136 121.223 -0.170 0.000 2.072 50 L HA -0.177 4.162 4.340 -0.000 0.000 0.205 50 L C 2.556 179.284 176.870 -0.237 0.000 1.079 50 L CA 1.739 56.407 54.840 -0.287 0.000 0.752 50 L CB -0.918 41.090 42.059 -0.086 0.000 0.906 50 L HN 0.251 nan 8.230 nan 0.000 0.436 51 E N 0.715 120.834 120.200 -0.134 0.000 2.114 51 E HA -0.309 4.041 4.350 -0.000 0.000 0.199 51 E C 2.120 178.641 176.600 -0.132 0.000 1.008 51 E CA 1.594 57.926 56.400 -0.113 0.000 0.810 51 E CB 0.002 29.662 29.700 -0.067 0.000 0.739 51 E HN 0.475 nan 8.360 nan 0.000 0.456 52 A N 1.074 123.805 122.820 -0.147 0.000 1.930 52 A HA -0.178 4.141 4.320 -0.000 0.000 0.217 52 A C 1.996 179.467 177.584 -0.189 0.000 1.175 52 A CA 1.420 53.376 52.037 -0.134 0.000 0.627 52 A CB -0.374 18.577 19.000 -0.081 0.000 0.815 52 A HN 0.251 nan 8.150 nan 0.000 0.443 53 E N -0.302 119.698 120.200 -0.334 0.000 2.072 53 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 53 E C 0.169 176.669 176.600 -0.167 0.000 0.985 53 E CA 0.835 57.055 56.400 -0.300 0.000 0.801 53 E CB -0.070 29.348 29.700 -0.470 0.000 0.750 53 E HN 0.558 nan 8.360 nan 0.000 0.452 54 N N -1.005 117.601 118.700 -0.156 0.000 2.875 54 N HA 0.078 4.818 4.740 -0.000 0.000 0.253 54 N C -2.576 172.871 175.510 -0.105 0.000 1.296 54 N CA -1.122 51.866 53.050 -0.105 0.000 0.816 54 N CB 1.404 39.841 38.487 -0.083 0.000 1.504 54 N HN -0.307 nan 8.380 nan 0.000 0.582 55 P HA -0.073 nan 4.420 nan 0.000 0.220 55 P C 0.204 177.448 177.300 -0.093 0.000 1.144 55 P CA 1.436 64.478 63.100 -0.097 0.000 0.800 55 P CB 0.563 32.211 31.700 -0.086 0.000 0.772 56 E N -1.908 118.245 120.200 -0.079 0.000 2.473 56 E HA 0.093 4.443 4.350 -0.000 0.000 0.204 56 E C 0.329 176.887 176.600 -0.071 0.000 0.994 56 E CA 0.136 56.493 56.400 -0.072 0.000 0.945 56 E CB 0.122 29.789 29.700 -0.055 0.000 0.990 56 E HN 0.181 nan 8.360 nan 0.000 0.493 57 K N 1.762 122.118 120.400 -0.074 0.000 2.205 57 K HA 0.145 4.464 4.320 -0.000 0.000 0.279 57 K C -0.628 175.905 176.600 -0.111 0.000 1.027 57 K CA -0.539 55.706 56.287 -0.069 0.000 0.932 57 K CB 0.862 33.334 32.500 -0.046 0.000 1.032 57 K HN -0.016 nan 8.250 nan 0.000 0.466 58 D N 1.939 122.253 120.400 -0.143 0.000 2.400 58 D HA 0.123 4.763 4.640 -0.000 0.000 0.238 58 D C 0.213 176.290 176.300 -0.372 0.000 1.157 58 D CA 0.265 54.096 54.000 -0.283 0.000 0.889 58 D CB 0.636 41.201 40.800 -0.393 0.000 1.199 58 D HN 0.263 nan 8.370 nan 0.000 0.436 59 I N 1.221 121.539 120.570 -0.420 0.000 2.562 59 I HA 0.237 4.406 4.170 -0.000 0.000 0.301 59 I C -0.718 175.067 176.117 -0.554 0.000 1.003 59 I CA -0.885 60.211 61.300 -0.340 0.000 1.127 59 I CB 1.086 38.982 38.000 -0.174 0.000 1.304 59 I HN 0.177 nan 8.210 nan 0.000 0.446 60 Y N 5.658 125.915 120.300 -0.072 0.000 2.328 60 Y HA 0.488 5.038 4.550 -0.000 0.000 0.337 60 Y C -0.446 175.364 175.900 -0.150 0.000 0.966 60 Y CA -0.761 57.267 58.100 -0.121 0.000 1.136 60 Y CB 1.536 39.919 38.460 -0.128 0.000 1.170 60 Y HN 0.297 nan 8.280 nan 0.000 0.470 61 L N 5.120 126.309 121.223 -0.056 0.000 2.295 61 L HA 0.492 4.832 4.340 -0.000 0.000 0.281 61 L C -1.569 175.253 176.870 -0.080 0.000 1.018 61 L CA -0.791 54.017 54.840 -0.053 0.000 0.841 61 L CB -0.095 41.944 42.059 -0.034 0.000 1.218 61 L HN 0.463 nan 8.230 nan 0.000 0.424 62 Y N 5.312 125.584 120.300 -0.047 0.000 2.335 62 Y HA 0.461 5.010 4.550 -0.000 0.000 0.331 62 Y C 0.170 176.143 175.900 0.121 0.000 1.094 62 Y CA 0.254 58.392 58.100 0.063 0.000 1.253 62 Y CB 0.927 39.468 38.460 0.134 0.000 1.203 62 Y HN 0.432 nan 8.280 nan 0.000 0.508 63 I N 3.862 124.582 120.570 0.251 0.000 2.418 63 I HA 0.248 4.418 4.170 -0.000 0.000 0.287 63 I C -0.755 175.468 176.117 0.178 0.000 1.008 63 I CA -0.634 60.772 61.300 0.177 0.000 1.104 63 I CB 1.453 39.514 38.000 0.102 0.000 1.264 63 I HN 0.543 nan 8.210 nan 0.000 0.438 64 N N 4.527 123.322 118.700 0.158 0.000 2.609 64 N HA 0.387 5.127 4.740 -0.000 0.000 0.268 64 N C -1.694 173.869 175.510 0.089 0.000 1.106 64 N CA -0.160 52.962 53.050 0.121 0.000 0.823 64 N CB 1.515 40.075 38.487 0.122 0.000 1.263 64 N HN 0.521 nan 8.380 nan 0.000 0.533 65 S N 3.118 118.862 115.700 0.073 0.000 2.546 65 S HA 0.562 5.031 4.470 -0.000 0.000 0.272 65 S C -2.409 172.218 174.600 0.045 0.000 1.140 65 S CA -1.109 57.126 58.200 0.058 0.000 0.920 65 S CB 1.629 64.864 63.200 0.058 0.000 1.083 65 S HN 0.367 nan 8.310 nan 0.000 0.476 66 P HA 0.304 nan 4.420 nan 0.000 0.245 66 P C 0.802 178.115 177.300 0.021 0.000 1.206 66 P CA 0.858 63.981 63.100 0.039 0.000 0.781 66 P CB 0.027 31.757 31.700 0.050 0.000 0.994 67 G N -1.590 107.222 108.800 0.020 0.000 2.250 67 G HA2 0.378 4.338 3.960 -0.000 0.000 0.252 67 G HA3 0.378 4.338 3.960 -0.000 0.000 0.252 67 G C -0.554 174.364 174.900 0.030 0.000 1.325 67 G CA -0.203 44.905 45.100 0.012 0.000 1.091 67 G HN 0.511 nan 8.290 nan 0.000 0.476 68 G N -2.592 106.228 108.800 0.033 0.000 2.345 68 G HA2 0.537 4.496 3.960 -0.000 0.000 0.285 68 G HA3 0.537 4.496 3.960 -0.000 0.000 0.285 68 G C -1.078 173.832 174.900 0.016 0.000 1.297 68 G CA 0.433 45.550 45.100 0.029 0.000 0.875 68 G HN 1.704 nan 8.290 nan 0.000 0.506 69 V N 1.408 121.328 119.914 0.009 0.000 2.555 69 V HA 0.228 4.348 4.120 -0.000 0.000 0.286 69 V C 1.830 177.908 176.094 -0.026 0.000 1.044 69 V CA 0.073 62.371 62.300 -0.004 0.000 1.026 69 V CB 0.996 32.820 31.823 0.002 0.000 0.981 69 V HN 0.640 nan 8.190 nan 0.000 0.480 70 I N 3.671 124.212 120.570 -0.049 0.000 2.163 70 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 70 I C 2.593 178.661 176.117 -0.081 0.000 1.085 70 I CA 2.138 63.379 61.300 -0.098 0.000 1.347 70 I CB -0.337 37.586 38.000 -0.129 0.000 1.044 70 I HN 0.934 nan 8.210 nan 0.000 0.408 71 T N -0.810 113.713 114.554 -0.051 0.000 2.821 71 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 71 T C 2.004 176.692 174.700 -0.021 0.000 1.046 71 T CA 0.904 62.982 62.100 -0.036 0.000 1.139 71 T CB -0.620 68.232 68.868 -0.028 0.000 0.871 71 T HN 0.346 nan 8.240 nan 0.000 0.454 72 A N 2.158 124.966 122.820 -0.019 0.000 1.883 72 A HA 0.169 4.488 4.320 -0.000 0.000 0.217 72 A C 2.780 180.374 177.584 0.016 0.000 1.186 72 A CA 1.880 53.911 52.037 -0.009 0.000 0.624 72 A CB -1.719 17.276 19.000 -0.008 0.000 0.822 72 A HN 0.611 nan 8.150 nan 0.000 0.444 73 G N -0.960 107.849 108.800 0.014 0.000 2.440 73 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 73 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 73 G C 1.432 176.394 174.900 0.103 0.000 1.154 73 G CA 1.425 46.555 45.100 0.051 0.000 0.767 73 G HN 0.366 nan 8.290 nan 0.000 0.552 74 M N 1.900 121.532 119.600 0.054 0.000 2.319 74 M HA -0.012 4.468 4.480 -0.000 0.000 0.265 74 M C 2.881 179.268 176.300 0.145 0.000 1.068 74 M CA 1.326 56.697 55.300 0.118 0.000 1.118 74 M CB -1.095 31.522 32.600 0.029 0.000 1.395 74 M HN 0.440 nan 8.290 nan 0.000 0.435 75 S N 0.887 116.633 115.700 0.077 0.000 2.370 75 S HA -0.138 4.332 4.470 -0.000 0.000 0.226 75 S C 1.977 176.624 174.600 0.079 0.000 1.033 75 S CA 1.197 59.431 58.200 0.056 0.000 1.011 75 S CB -0.822 62.388 63.200 0.016 0.000 0.852 75 S HN 0.491 nan 8.310 nan 0.000 0.457 76 I N 0.097 120.728 120.570 0.101 0.000 2.163 76 I HA -0.110 4.059 4.170 -0.000 0.000 0.240 76 I C 2.536 178.734 176.117 0.135 0.000 1.081 76 I CA 1.843 63.205 61.300 0.104 0.000 1.353 76 I CB -0.724 37.337 38.000 0.103 0.000 1.054 76 I HN 0.279 nan 8.210 nan 0.000 0.407 77 Y N 2.232 122.584 120.300 0.086 0.000 2.040 77 Y HA -0.390 4.160 4.550 -0.000 0.000 0.275 77 Y C 2.259 178.212 175.900 0.088 0.000 1.171 77 Y CA 2.178 60.340 58.100 0.102 0.000 1.123 77 Y CB -0.435 38.159 38.460 0.223 0.000 0.963 77 Y HN 0.206 nan 8.280 nan 0.000 0.493 78 D N -1.083 119.408 120.400 0.151 0.000 2.178 78 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 78 D C 2.138 178.456 176.300 0.030 0.000 0.980 78 D CA 1.820 55.854 54.000 0.056 0.000 0.842 78 D CB -0.358 40.512 40.800 0.117 0.000 0.948 78 D HN 0.429 nan 8.370 nan 0.000 0.472 79 T N 0.521 115.100 114.554 0.043 0.000 2.777 79 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 79 T C 2.143 176.879 174.700 0.061 0.000 1.040 79 T CA 0.752 62.905 62.100 0.089 0.000 1.141 79 T CB -0.084 68.823 68.868 0.065 0.000 0.868 79 T HN 0.145 nan 8.240 nan 0.000 0.444 80 M N 0.986 120.565 119.600 -0.035 0.000 2.080 80 M HA -0.147 4.333 4.480 -0.000 0.000 0.260 80 M C 2.496 178.716 176.300 -0.132 0.000 1.068 80 M CA 1.439 56.680 55.300 -0.100 0.000 1.109 80 M CB -0.356 32.150 32.600 -0.158 0.000 1.342 80 M HN 0.121 nan 8.290 nan 0.000 0.405 81 Q N -0.894 118.791 119.800 -0.191 0.000 2.245 81 Q HA -0.037 4.303 4.340 -0.000 0.000 0.201 81 Q C 1.831 177.809 176.000 -0.035 0.000 0.955 81 Q CA 1.180 56.886 55.803 -0.162 0.000 0.870 81 Q CB -0.560 28.023 28.738 -0.258 0.000 0.945 81 Q HN 0.537 nan 8.270 nan 0.000 0.461 82 F N 2.323 122.209 119.950 -0.107 0.000 2.187 82 F HA 0.060 4.586 4.527 -0.000 0.000 0.295 82 F C 1.170 176.935 175.800 -0.059 0.000 1.091 82 F CA -0.153 57.808 58.000 -0.065 0.000 1.308 82 F CB 0.013 38.987 39.000 -0.043 0.000 1.030 82 F HN -0.020 nan 8.300 nan 0.000 0.487 83 I N -0.085 120.407 120.570 -0.129 0.000 2.892 83 I HA 0.038 4.208 4.170 -0.000 0.000 0.287 83 I C 1.288 177.254 176.117 -0.253 0.000 1.205 83 I CA -0.625 60.535 61.300 -0.233 0.000 1.409 83 I CB 0.612 38.577 38.000 -0.057 0.000 1.367 83 I HN 0.029 nan 8.210 nan 0.000 0.597 84 K N 3.053 123.305 120.400 -0.246 0.000 2.002 84 K HA 0.068 4.387 4.320 -0.000 0.000 0.209 84 K C -1.375 175.138 176.600 -0.145 0.000 1.048 84 K CA 0.875 57.047 56.287 -0.191 0.000 0.930 84 K CB -1.796 30.604 32.500 -0.166 0.000 0.714 84 K HN 0.559 nan 8.250 nan 0.000 0.438 85 P HA 0.010 nan 4.420 nan 0.000 0.268 85 P C -0.666 176.553 177.300 -0.134 0.000 1.205 85 P CA 0.126 63.149 63.100 -0.128 0.000 0.771 85 P CB 0.289 31.912 31.700 -0.129 0.000 0.858 86 D N 1.073 121.392 120.400 -0.136 0.000 2.455 86 D HA 0.063 4.703 4.640 -0.000 0.000 0.241 86 D C -0.202 175.990 176.300 -0.180 0.000 1.138 86 D CA 0.368 54.282 54.000 -0.143 0.000 0.877 86 D CB 0.301 41.022 40.800 -0.133 0.000 1.187 86 D HN -0.038 nan 8.370 nan 0.000 0.451 87 V N 2.203 122.018 119.914 -0.165 0.000 2.333 87 V HA 0.173 4.292 4.120 -0.000 0.000 0.274 87 V C 0.520 176.510 176.094 -0.174 0.000 1.028 87 V CA -0.681 61.512 62.300 -0.178 0.000 0.851 87 V CB 1.278 33.020 31.823 -0.134 0.000 1.000 87 V HN 0.454 nan 8.190 nan 0.000 0.456 88 S N 4.415 119.982 115.700 -0.221 0.000 2.489 88 S HA 0.492 4.962 4.470 -0.000 0.000 0.277 88 S C 0.334 174.903 174.600 -0.052 0.000 1.230 88 S CA -0.417 57.716 58.200 -0.111 0.000 1.053 88 S CB 0.532 63.697 63.200 -0.058 0.000 0.955 88 S HN 0.956 nan 8.310 nan 0.000 0.488 89 T N 3.223 117.751 114.554 -0.043 0.000 2.824 89 T HA 0.706 5.055 4.350 -0.000 0.000 0.280 89 T C -0.351 174.355 174.700 0.010 0.000 0.995 89 T CA -0.740 61.332 62.100 -0.047 0.000 1.009 89 T CB 0.606 69.431 68.868 -0.071 0.000 0.955 89 T HN 0.515 nan 8.240 nan 0.000 0.452 90 I N 2.245 122.777 120.570 -0.063 0.000 2.468 90 I HA 0.323 4.492 4.170 -0.000 0.000 0.285 90 I C -0.097 176.040 176.117 0.033 0.000 1.039 90 I CA -0.897 60.374 61.300 -0.048 0.000 1.074 90 I CB 1.720 39.474 38.000 -0.411 0.000 1.228 90 I HN 0.814 nan 8.210 nan 0.000 0.436 91 C N 9.048 128.405 119.300 0.094 0.000 2.415 91 C HA 0.727 5.187 4.460 -0.000 0.000 0.369 91 C C 0.278 175.364 174.990 0.160 0.000 1.279 91 C CA -0.504 58.586 59.018 0.119 0.000 1.886 91 C CB -0.529 27.262 27.740 0.084 0.000 2.468 91 C HN 0.814 nan 8.230 nan 0.000 0.553 92 M N 6.489 126.207 119.600 0.196 0.000 2.395 92 M HA 0.687 5.167 4.480 -0.000 0.000 0.307 92 M C 0.588 176.964 176.300 0.127 0.000 1.091 92 M CA 0.447 55.853 55.300 0.176 0.000 0.919 92 M CB 1.744 34.487 32.600 0.238 0.000 1.662 92 M HN 1.046 nan 8.290 nan 0.000 0.440 93 G N 2.600 111.456 108.800 0.092 0.000 4.886 93 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.305 93 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.305 93 G C -0.319 174.624 174.900 0.071 0.000 1.483 93 G CA 0.681 45.824 45.100 0.072 0.000 1.029 93 G HN 1.275 nan 8.290 nan 0.000 0.746 94 Q N -0.718 119.129 119.800 0.077 0.000 2.482 94 Q HA 0.732 5.072 4.340 -0.000 0.000 0.286 94 Q C -1.058 174.983 176.000 0.068 0.000 1.007 94 Q CA -0.420 55.427 55.803 0.074 0.000 0.801 94 Q CB 1.979 30.765 28.738 0.079 0.000 1.455 94 Q HN 1.971 nan 8.270 nan 0.000 0.398 95 A N 1.004 123.855 122.820 0.051 0.000 2.466 95 A HA 0.815 5.135 4.320 -0.000 0.000 0.291 95 A C -1.080 176.500 177.584 -0.006 0.000 1.234 95 A CA -0.094 51.963 52.037 0.033 0.000 0.752 95 A CB 1.041 20.061 19.000 0.033 0.000 1.153 95 A HN 0.872 nan 8.150 nan 0.000 0.458 96 A N 1.929 124.735 122.820 -0.024 0.000 2.350 96 A HA 0.853 5.172 4.320 -0.000 0.000 0.324 96 A C 0.901 178.392 177.584 -0.156 0.000 1.118 96 A CA 0.394 52.365 52.037 -0.109 0.000 0.783 96 A CB 0.928 19.873 19.000 -0.091 0.000 1.236 96 A HN 2.378 nan 8.150 nan 0.000 0.457 97 S N 0.886 116.410 115.700 -0.292 0.000 4.155 97 S HA -0.358 4.112 4.470 -0.000 0.000 0.539 97 S C 1.685 176.239 174.600 -0.077 0.000 1.841 97 S CA 2.717 60.730 58.200 -0.312 0.000 4.215 97 S CB -1.270 61.632 63.200 -0.498 0.000 0.531 97 S HN 1.821 nan 8.310 nan 0.000 0.461 98 M N 2.602 122.180 119.600 -0.036 0.000 2.149 98 M HA 0.098 4.578 4.480 -0.000 0.000 0.261 98 M C 2.020 178.371 176.300 0.084 0.000 1.064 98 M CA 2.822 58.137 55.300 0.026 0.000 1.102 98 M CB -1.622 30.980 32.600 0.004 0.000 1.369 98 M HN 0.633 nan 8.290 nan 0.000 0.408 99 G N -0.811 108.015 108.800 0.043 0.000 2.446 99 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.217 99 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.217 99 G C 1.565 176.496 174.900 0.050 0.000 1.168 99 G CA 1.253 46.385 45.100 0.052 0.000 0.771 99 G HN 0.676 nan 8.290 nan 0.000 0.551 100 A N 0.067 122.901 122.820 0.024 0.000 1.972 100 A HA 0.082 4.402 4.320 -0.000 0.000 0.219 100 A C 2.169 179.779 177.584 0.043 0.000 1.169 100 A CA 1.538 53.582 52.037 0.012 0.000 0.635 100 A CB -0.497 18.482 19.000 -0.035 0.000 0.810 100 A HN 0.406 nan 8.150 nan 0.000 0.446 101 F N 0.477 120.391 119.950 -0.060 0.000 2.113 101 F HA -0.107 4.420 4.527 -0.000 0.000 0.297 101 F C 1.892 177.661 175.800 -0.052 0.000 1.103 101 F CA 1.754 59.718 58.000 -0.062 0.000 1.248 101 F CB -0.170 38.784 39.000 -0.076 0.000 0.999 101 F HN 0.135 nan 8.300 nan 0.000 0.475 102 L N -0.431 120.875 121.223 0.137 0.000 2.141 102 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 102 L C 2.358 179.194 176.870 -0.057 0.000 1.094 102 L CA 0.618 55.490 54.840 0.054 0.000 0.763 102 L CB -0.788 41.346 42.059 0.126 0.000 0.908 102 L HN 0.277 nan 8.230 nan 0.000 0.437 103 L N -0.399 120.799 121.223 -0.042 0.000 2.012 103 L HA -0.235 4.104 4.340 -0.000 0.000 0.210 103 L C 2.502 179.293 176.870 -0.132 0.000 1.073 103 L CA 2.263 57.066 54.840 -0.063 0.000 0.748 103 L CB -0.858 41.186 42.059 -0.024 0.000 0.891 103 L HN 0.113 nan 8.230 nan 0.000 0.431 104 T N -1.172 113.276 114.554 -0.176 0.000 3.035 104 T HA -0.002 4.348 4.350 -0.000 0.000 0.268 104 T C 1.585 176.044 174.700 -0.402 0.000 1.109 104 T CA 0.890 62.861 62.100 -0.214 0.000 1.119 104 T CB -0.270 68.511 68.868 -0.145 0.000 0.900 104 T HN 0.526 nan 8.240 nan 0.000 0.503 105 A N 0.353 122.854 122.820 -0.532 0.000 2.238 105 A HA 0.491 4.811 4.320 -0.000 0.000 0.208 105 A C 1.379 178.743 177.584 -0.367 0.000 1.177 105 A CA 0.355 51.962 52.037 -0.717 0.000 0.804 105 A CB -0.659 18.130 19.000 -0.352 0.000 0.823 105 A HN 0.540 nan 8.150 nan 0.000 0.482 106 G N -0.809 107.847 108.800 -0.240 0.000 2.636 106 G HA2 0.447 4.407 3.960 -0.000 0.000 0.246 106 G HA3 0.447 4.407 3.960 -0.000 0.000 0.246 106 G C 0.469 175.289 174.900 -0.134 0.000 1.216 106 G CA 0.022 45.021 45.100 -0.169 0.000 0.854 106 G HN 0.881 nan 8.290 nan 0.000 0.572 107 A N 0.470 123.216 122.820 -0.124 0.000 2.567 107 A HA 0.316 4.636 4.320 -0.000 0.000 0.240 107 A C 0.883 178.407 177.584 -0.100 0.000 1.053 107 A CA 0.230 52.207 52.037 -0.099 0.000 0.755 107 A CB -0.011 18.926 19.000 -0.105 0.000 0.978 107 A HN 0.769 nan 8.150 nan 0.000 0.507 108 K N 2.186 122.546 120.400 -0.067 0.000 2.484 108 K HA 0.322 4.642 4.320 -0.000 0.000 0.280 108 K C 1.299 177.844 176.600 -0.093 0.000 1.013 108 K CA 1.565 57.811 56.287 -0.069 0.000 1.029 108 K CB -0.193 32.282 32.500 -0.043 0.000 0.902 108 K HN 1.793 nan 8.250 nan 0.000 0.481 109 G N 3.811 112.533 108.800 -0.130 0.000 2.217 109 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.246 109 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.246 109 G C 0.243 175.007 174.900 -0.228 0.000 0.990 109 G CA 0.529 45.548 45.100 -0.134 0.000 0.627 109 G HN 0.609 nan 8.290 nan 0.000 0.522 110 K N 0.155 120.380 120.400 -0.292 0.000 2.646 110 K HA 0.297 4.617 4.320 -0.000 0.000 0.206 110 K C 0.425 176.678 176.600 -0.579 0.000 1.069 110 K CA -0.383 55.697 56.287 -0.344 0.000 1.067 110 K CB 0.799 33.264 32.500 -0.058 0.000 0.807 110 K HN 0.267 nan 8.250 nan 0.000 0.482 111 R N 0.767 120.808 120.500 -0.765 0.000 2.338 111 R HA 0.433 4.773 4.340 -0.000 0.000 0.317 111 R C -0.952 174.869 176.300 -0.798 0.000 0.968 111 R CA -0.466 55.306 56.100 -0.547 0.000 0.849 111 R CB 0.740 30.864 30.300 -0.292 0.000 1.128 111 R HN -0.097 nan 8.270 nan 0.000 0.448 112 F N 0.857 120.788 119.950 -0.032 0.000 2.563 112 F HA 0.429 4.956 4.527 -0.000 0.000 0.316 112 F C -0.075 175.717 175.800 -0.013 0.000 1.076 112 F CA -0.904 57.083 58.000 -0.021 0.000 0.921 112 F CB 1.592 40.575 39.000 -0.028 0.000 1.209 112 F HN 0.364 nan 8.300 nan 0.000 0.462 113 C N 3.151 122.565 119.300 0.189 0.000 2.376 113 C HA 0.612 5.071 4.460 -0.000 0.000 0.335 113 C C -0.161 174.904 174.990 0.125 0.000 1.229 113 C CA -0.723 58.372 59.018 0.129 0.000 1.867 113 C CB 0.913 28.704 27.740 0.085 0.000 2.319 113 C HN 0.480 nan 8.230 nan 0.000 0.515 114 L N 4.705 125.989 121.223 0.102 0.000 2.452 114 L HA 0.259 4.598 4.340 -0.000 0.000 0.267 114 L C -1.218 175.680 176.870 0.046 0.000 1.188 114 L CA -1.637 53.243 54.840 0.067 0.000 0.821 114 L CB 0.109 42.218 42.059 0.084 0.000 1.102 114 L HN 0.463 nan 8.230 nan 0.000 0.470 115 P HA -0.089 nan 4.420 nan 0.000 0.218 115 P C 0.328 177.640 177.300 0.019 0.000 1.148 115 P CA 1.331 64.436 63.100 0.010 0.000 0.822 115 P CB 0.273 31.960 31.700 -0.022 0.000 0.784 116 N N -1.535 117.178 118.700 0.021 0.000 2.234 116 N HA 0.059 4.799 4.740 -0.000 0.000 0.227 116 N C 0.032 175.563 175.510 0.034 0.000 1.151 116 N CA 0.148 53.212 53.050 0.023 0.000 0.865 116 N CB 0.236 38.732 38.487 0.015 0.000 1.066 116 N HN 0.167 nan 8.380 nan 0.000 0.515 117 S N 0.728 116.456 115.700 0.046 0.000 2.585 117 S HA 0.401 4.871 4.470 -0.000 0.000 0.273 117 S C 0.341 174.975 174.600 0.057 0.000 1.339 117 S CA -0.387 57.847 58.200 0.058 0.000 1.028 117 S CB 1.660 64.904 63.200 0.073 0.000 0.906 117 S HN 0.102 nan 8.310 nan 0.000 0.528 118 R N 0.451 120.990 120.500 0.066 0.000 2.807 118 R HA 0.748 5.087 4.340 -0.000 0.000 0.276 118 R C -1.498 174.854 176.300 0.086 0.000 0.979 118 R CA -0.948 55.201 56.100 0.081 0.000 0.928 118 R CB 2.145 32.501 30.300 0.094 0.000 1.191 118 R HN 0.528 nan 8.270 nan 0.000 0.471 119 V N 2.871 122.833 119.914 0.080 0.000 2.735 119 V HA 0.562 4.682 4.120 -0.000 0.000 0.310 119 V C -0.396 175.682 176.094 -0.027 0.000 1.061 119 V CA -0.781 61.530 62.300 0.019 0.000 0.913 119 V CB 2.085 33.901 31.823 -0.013 0.000 1.005 119 V HN 0.637 nan 8.190 nan 0.000 0.428 120 M N 6.206 125.719 119.600 -0.145 0.000 2.378 120 M HA 0.663 5.143 4.480 -0.000 0.000 0.289 120 M C -1.806 174.281 176.300 -0.356 0.000 1.136 120 M CA -0.521 54.555 55.300 -0.373 0.000 0.917 120 M CB 2.053 34.299 32.600 -0.590 0.000 1.669 120 M HN 0.793 nan 8.290 nan 0.000 0.461 121 I N 2.176 122.527 120.570 -0.365 0.000 2.689 121 I HA 0.771 4.941 4.170 -0.000 0.000 0.299 121 I C -1.165 174.835 176.117 -0.195 0.000 1.059 121 I CA -0.462 60.679 61.300 -0.264 0.000 1.055 121 I CB 2.478 40.380 38.000 -0.164 0.000 1.243 121 I HN 0.900 nan 8.210 nan 0.000 0.425 122 H N 2.427 121.431 119.070 -0.111 0.000 2.967 122 H HA 0.360 4.916 4.556 -0.000 0.000 0.318 122 H C -1.790 173.501 175.328 -0.061 0.000 1.375 122 H CA -1.186 54.806 56.048 -0.093 0.000 1.132 122 H CB 1.293 30.988 29.762 -0.112 0.000 1.848 122 H HN 0.818 nan 8.280 nan 0.000 0.524 123 Q N 0.539 120.405 119.800 0.109 0.000 2.396 123 Q HA 0.474 4.814 4.340 -0.000 0.000 0.221 123 Q C -2.579 173.399 176.000 -0.038 0.000 1.025 123 Q CA -1.777 54.039 55.803 0.022 0.000 0.946 123 Q CB 0.400 29.126 28.738 -0.019 0.000 1.224 123 Q HN 0.322 nan 8.270 nan 0.000 0.539 124 P HA 0.082 nan 4.420 nan 0.000 0.269 124 P C -1.269 175.969 177.300 -0.104 0.000 1.215 124 P CA 0.023 63.085 63.100 -0.064 0.000 0.780 124 P CB 0.429 32.097 31.700 -0.053 0.000 0.898 125 L N 1.403 122.566 121.223 -0.100 0.000 2.362 125 L HA 0.867 5.207 4.340 -0.000 0.000 0.271 125 L C 0.732 177.577 176.870 -0.041 0.000 1.002 125 L CA 0.062 54.848 54.840 -0.089 0.000 0.818 125 L CB 2.228 44.216 42.059 -0.119 0.000 1.298 125 L HN 0.545 nan 8.230 nan 0.000 0.420 126 G N -0.030 108.757 108.800 -0.022 0.000 2.682 126 G HA2 0.781 4.741 3.960 -0.000 0.000 0.303 126 G HA3 0.781 4.741 3.960 -0.000 0.000 0.303 126 G C -1.459 173.452 174.900 0.018 0.000 1.341 126 G CA -0.271 44.832 45.100 0.006 0.000 0.784 126 G HN 0.833 nan 8.290 nan 0.000 0.497 127 G N -1.727 107.100 108.800 0.046 0.000 2.716 127 G HA2 0.602 4.561 3.960 -0.000 0.000 0.299 127 G HA3 0.602 4.561 3.960 -0.000 0.000 0.299 127 G C -2.374 172.583 174.900 0.096 0.000 1.450 127 G CA -0.391 44.739 45.100 0.050 0.000 0.968 127 G HN 1.135 nan 8.290 nan 0.000 0.566 128 Y N 0.606 120.869 120.300 -0.062 0.000 2.562 128 Y HA 0.775 5.325 4.550 -0.000 0.000 0.345 128 Y C -0.642 175.206 175.900 -0.087 0.000 1.045 128 Y CA -0.789 57.242 58.100 -0.116 0.000 1.028 128 Y CB 2.547 40.910 38.460 -0.161 0.000 1.297 128 Y HN 0.649 nan 8.280 nan 0.000 0.463 129 Q N 2.704 122.018 119.800 -0.811 0.000 2.372 129 Q HA 0.716 5.056 4.340 -0.000 0.000 0.273 129 Q C -0.925 174.663 176.000 -0.686 0.000 1.078 129 Q CA -0.382 55.124 55.803 -0.495 0.000 0.806 129 Q CB 2.390 30.942 28.738 -0.311 0.000 1.332 129 Q HN 1.115 nan 8.270 nan 0.000 0.435 130 G N 1.501 110.156 108.800 -0.241 0.000 2.352 130 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.283 130 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.283 130 G C -1.532 173.405 174.900 0.061 0.000 1.308 130 G CA -0.984 44.067 45.100 -0.081 0.000 0.892 130 G HN 0.523 nan 8.290 nan 0.000 0.504 131 Q N -0.042 119.814 119.800 0.092 0.000 2.395 131 Q HA 0.393 4.733 4.340 -0.000 0.000 0.271 131 Q C 1.780 177.841 176.000 0.102 0.000 1.026 131 Q CA 0.326 56.177 55.803 0.079 0.000 0.900 131 Q CB 1.328 30.109 28.738 0.072 0.000 1.266 131 Q HN 1.018 nan 8.270 nan 0.000 0.430 132 A N 2.774 125.635 122.820 0.067 0.000 1.927 132 A HA -0.257 4.062 4.320 -0.000 0.000 0.220 132 A C 2.045 179.665 177.584 0.060 0.000 1.185 132 A CA 2.495 54.569 52.037 0.061 0.000 0.639 132 A CB -0.887 18.136 19.000 0.038 0.000 0.820 132 A HN 0.874 nan 8.150 nan 0.000 0.451 133 T N 0.163 114.748 114.554 0.052 0.000 2.699 133 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 133 T C 1.489 176.217 174.700 0.047 0.000 1.036 133 T CA 1.625 63.748 62.100 0.039 0.000 1.147 133 T CB -0.447 68.440 68.868 0.032 0.000 0.862 133 T HN 0.533 nan 8.240 nan 0.000 0.446 134 D N 0.750 121.207 120.400 0.096 0.000 2.149 134 D HA 0.051 4.691 4.640 -0.000 0.000 0.201 134 D C 2.124 178.459 176.300 0.058 0.000 0.972 134 D CA 0.596 54.672 54.000 0.126 0.000 0.835 134 D CB -0.329 40.635 40.800 0.273 0.000 0.966 134 D HN 0.359 nan 8.370 nan 0.000 0.476 135 I N 1.110 121.765 120.570 0.142 0.000 2.264 135 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 135 I C 2.489 178.623 176.117 0.029 0.000 1.111 135 I CA 1.025 62.400 61.300 0.125 0.000 1.382 135 I CB -0.059 38.034 38.000 0.155 0.000 1.060 135 I HN -0.051 nan 8.210 nan 0.000 0.418 136 E N 1.235 121.445 120.200 0.017 0.000 2.072 136 E HA -0.173 4.176 4.350 -0.000 0.000 0.191 136 E C 2.283 178.850 176.600 -0.056 0.000 0.985 136 E CA 1.199 57.592 56.400 -0.011 0.000 0.801 136 E CB -0.019 29.678 29.700 -0.005 0.000 0.750 136 E HN 0.487 nan 8.360 nan 0.000 0.452 137 I N 0.689 121.208 120.570 -0.086 0.000 2.163 137 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 137 I C 2.476 178.415 176.117 -0.297 0.000 1.085 137 I CA 1.209 62.399 61.300 -0.183 0.000 1.347 137 I CB -0.426 37.448 38.000 -0.210 0.000 1.044 137 I HN 0.187 nan 8.210 nan 0.000 0.408 138 H N 0.305 119.199 119.070 -0.294 0.000 2.423 138 H HA -0.012 4.543 4.556 -0.000 0.000 0.297 138 H C 2.327 177.556 175.328 -0.166 0.000 1.075 138 H CA 1.336 57.198 56.048 -0.310 0.000 1.342 138 H CB 0.043 29.423 29.762 -0.637 0.000 1.395 138 H HN 0.379 nan 8.280 nan 0.000 0.530 139 A N 1.692 124.492 122.820 -0.033 0.000 1.898 139 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 139 A C 2.440 179.999 177.584 -0.042 0.000 1.181 139 A CA 0.725 52.751 52.037 -0.018 0.000 0.620 139 A CB -0.185 18.813 19.000 -0.004 0.000 0.819 139 A HN 0.189 nan 8.150 nan 0.000 0.442 140 R N -0.191 120.271 120.500 -0.063 0.000 2.103 140 R HA -0.196 4.143 4.340 -0.000 0.000 0.242 140 R C 2.097 178.351 176.300 -0.076 0.000 1.142 140 R CA 1.866 57.925 56.100 -0.067 0.000 0.960 140 R CB -0.642 29.610 30.300 -0.079 0.000 0.858 140 R HN 0.752 nan 8.270 nan 0.000 0.439 141 E N 0.986 121.122 120.200 -0.107 0.000 2.046 141 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 141 E C 1.937 178.497 176.600 -0.068 0.000 0.982 141 E CA 0.870 57.207 56.400 -0.105 0.000 0.800 141 E CB -0.371 29.231 29.700 -0.163 0.000 0.756 141 E HN 0.305 nan 8.360 nan 0.000 0.449 142 I N -0.003 120.537 120.570 -0.049 0.000 2.286 142 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 142 I C 1.933 178.027 176.117 -0.038 0.000 1.115 142 I CA 0.930 62.209 61.300 -0.035 0.000 1.392 142 I CB 0.048 38.039 38.000 -0.015 0.000 1.065 142 I HN 0.222 nan 8.210 nan 0.000 0.418 143 L N 0.198 121.399 121.223 -0.036 0.000 2.093 143 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 143 L C 2.497 179.347 176.870 -0.034 0.000 1.085 143 L CA 1.235 56.056 54.840 -0.032 0.000 0.755 143 L CB -0.515 41.527 42.059 -0.028 0.000 0.904 143 L HN 0.135 nan 8.230 nan 0.000 0.435 144 K N -0.400 119.975 120.400 -0.041 0.000 2.025 144 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 144 K C 2.055 178.629 176.600 -0.044 0.000 1.049 144 K CA 1.170 57.432 56.287 -0.041 0.000 0.933 144 K CB -0.166 32.306 32.500 -0.047 0.000 0.714 144 K HN 0.085 nan 8.250 nan 0.000 0.438 145 V N 1.895 121.777 119.914 -0.053 0.000 2.343 145 V HA -0.267 3.852 4.120 -0.000 0.000 0.247 145 V C 2.352 178.403 176.094 -0.071 0.000 1.051 145 V CA 1.698 63.958 62.300 -0.067 0.000 1.036 145 V CB -0.391 31.388 31.823 -0.073 0.000 0.654 145 V HN 0.350 nan 8.190 nan 0.000 0.451 146 K N 0.295 120.662 120.400 -0.055 0.000 2.032 146 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 146 K C 2.156 178.737 176.600 -0.031 0.000 1.048 146 K CA 1.893 58.153 56.287 -0.044 0.000 0.927 146 K CB -0.677 31.804 32.500 -0.032 0.000 0.712 146 K HN 0.478 nan 8.250 nan 0.000 0.441 147 G N 0.927 109.712 108.800 -0.025 0.000 2.421 147 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.216 147 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.216 147 G C 1.587 176.482 174.900 -0.009 0.000 1.171 147 G CA 1.061 46.154 45.100 -0.013 0.000 0.775 147 G HN 0.326 nan 8.290 nan 0.000 0.543 148 R N -0.294 120.194 120.500 -0.022 0.000 2.073 148 R HA 0.010 4.350 4.340 -0.000 0.000 0.234 148 R C 2.593 178.889 176.300 -0.007 0.000 1.134 148 R CA 1.460 57.551 56.100 -0.015 0.000 0.952 148 R CB -0.414 29.867 30.300 -0.030 0.000 0.850 148 R HN 0.223 nan 8.270 nan 0.000 0.433 149 M N 1.051 120.617 119.600 -0.056 0.000 2.108 149 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 149 M C 1.647 177.998 176.300 0.086 0.000 1.066 149 M CA 1.582 56.839 55.300 -0.073 0.000 1.107 149 M CB -1.332 31.142 32.600 -0.211 0.000 1.356 149 M HN 0.194 nan 8.290 nan 0.000 0.406 150 N N 0.608 119.339 118.700 0.051 0.000 2.120 150 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 150 N C 1.648 177.207 175.510 0.082 0.000 1.024 150 N CA 1.247 54.342 53.050 0.076 0.000 0.852 150 N CB -0.344 38.169 38.487 0.045 0.000 1.003 150 N HN 0.522 nan 8.380 nan 0.000 0.424 151 E N 0.559 120.794 120.200 0.060 0.000 2.077 151 E HA -0.102 4.247 4.350 -0.000 0.000 0.193 151 E C 2.045 178.685 176.600 0.066 0.000 0.989 151 E CA 0.688 57.116 56.400 0.047 0.000 0.800 151 E CB -0.132 29.586 29.700 0.031 0.000 0.746 151 E HN 0.307 nan 8.360 nan 0.000 0.452 152 L N -0.021 121.276 121.223 0.124 0.000 2.093 152 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 152 L C 2.539 179.519 176.870 0.184 0.000 1.085 152 L CA 0.553 55.496 54.840 0.171 0.000 0.755 152 L CB -0.215 42.002 42.059 0.264 0.000 0.904 152 L HN 0.205 nan 8.230 nan 0.000 0.435 153 M N 0.070 119.811 119.600 0.234 0.000 2.108 153 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 153 M C 2.314 178.677 176.300 0.106 0.000 1.066 153 M CA 2.057 57.459 55.300 0.169 0.000 1.107 153 M CB -0.525 32.204 32.600 0.215 0.000 1.356 153 M HN 0.223 nan 8.290 nan 0.000 0.406 154 A N -0.449 122.415 122.820 0.072 0.000 1.877 154 A HA -0.153 4.166 4.320 -0.000 0.000 0.216 154 A C 2.151 179.721 177.584 -0.024 0.000 1.186 154 A CA 1.805 53.853 52.037 0.019 0.000 0.620 154 A CB -1.240 17.767 19.000 0.011 0.000 0.822 154 A HN 0.554 nan 8.150 nan 0.000 0.443 155 L N -0.806 120.386 121.223 -0.052 0.000 2.013 155 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 155 L C 2.391 179.126 176.870 -0.225 0.000 1.073 155 L CA 2.467 57.212 54.840 -0.159 0.000 0.753 155 L CB -0.607 41.319 42.059 -0.222 0.000 0.890 155 L HN 0.534 nan 8.230 nan 0.000 0.432 156 H N -1.404 117.641 119.070 -0.041 0.000 2.415 156 H HA 0.017 4.572 4.556 -0.000 0.000 0.297 156 H C 2.145 177.438 175.328 -0.058 0.000 1.048 156 H CA 1.828 57.838 56.048 -0.063 0.000 1.365 156 H CB -0.299 29.395 29.762 -0.113 0.000 1.421 156 H HN 0.562 nan 8.280 nan 0.000 0.533 157 T N -3.087 111.504 114.554 0.063 0.000 3.035 157 T HA 0.168 4.517 4.350 -0.000 0.000 0.259 157 T C 1.845 176.514 174.700 -0.053 0.000 1.078 157 T CA 0.981 63.092 62.100 0.019 0.000 1.132 157 T CB 0.067 68.960 68.868 0.042 0.000 0.900 157 T HN 0.461 nan 8.240 nan 0.000 0.480 158 G N 0.997 109.761 108.800 -0.061 0.000 2.176 158 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.253 158 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.253 158 G C 0.017 174.852 174.900 -0.108 0.000 0.979 158 G CA -0.008 45.044 45.100 -0.080 0.000 0.641 158 G HN 0.636 nan 8.290 nan 0.000 0.530 159 Q N 1.063 120.777 119.800 -0.144 0.000 2.394 159 Q HA 0.466 4.805 4.340 -0.000 0.000 0.248 159 Q C 1.122 177.068 176.000 -0.090 0.000 0.992 159 Q CA 0.526 56.225 55.803 -0.173 0.000 0.888 159 Q CB 1.231 29.808 28.738 -0.268 0.000 1.257 159 Q HN 0.852 nan 8.270 nan 0.000 0.462 160 S N 0.608 116.265 115.700 -0.072 0.000 2.573 160 S HA -0.008 4.462 4.470 -0.000 0.000 0.277 160 S C 1.207 175.797 174.600 -0.017 0.000 1.346 160 S CA -0.632 57.545 58.200 -0.039 0.000 1.034 160 S CB 0.513 63.694 63.200 -0.031 0.000 0.879 160 S HN 0.612 nan 8.310 nan 0.000 0.528 161 L N 1.620 122.839 121.223 -0.007 0.000 2.021 161 L HA -0.151 4.189 4.340 -0.000 0.000 0.215 161 L C 2.308 179.187 176.870 0.015 0.000 1.074 161 L CA 2.207 57.052 54.840 0.008 0.000 0.760 161 L CB -1.321 40.741 42.059 0.006 0.000 0.889 161 L HN 0.870 nan 8.230 nan 0.000 0.433 162 E N -0.973 119.232 120.200 0.007 0.000 2.110 162 E HA -0.266 4.083 4.350 -0.000 0.000 0.193 162 E C 2.145 178.758 176.600 0.022 0.000 0.988 162 E CA 1.316 57.724 56.400 0.012 0.000 0.804 162 E CB -0.303 29.401 29.700 0.006 0.000 0.745 162 E HN 0.541 nan 8.360 nan 0.000 0.458 163 Q N 0.384 120.193 119.800 0.016 0.000 2.030 163 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 163 Q C 1.949 177.997 176.000 0.079 0.000 0.986 163 Q CA 1.356 57.178 55.803 0.032 0.000 0.843 163 Q CB -0.240 28.491 28.738 -0.012 0.000 0.904 163 Q HN 0.230 nan 8.270 nan 0.000 0.420 164 I N 0.853 121.471 120.570 0.079 0.000 2.151 164 I HA -0.296 3.873 4.170 -0.000 0.000 0.243 164 I C 2.087 178.258 176.117 0.091 0.000 1.080 164 I CA 1.825 63.199 61.300 0.123 0.000 1.339 164 I CB -1.296 36.767 38.000 0.104 0.000 1.039 164 I HN 0.416 nan 8.210 nan 0.000 0.409 165 E N 0.252 120.488 120.200 0.059 0.000 2.038 165 E HA -0.257 4.093 4.350 -0.000 0.000 0.195 165 E C 2.343 178.968 176.600 0.041 0.000 1.000 165 E CA 1.255 57.680 56.400 0.042 0.000 0.803 165 E CB -0.232 29.485 29.700 0.027 0.000 0.750 165 E HN 0.358 nan 8.360 nan 0.000 0.448 166 R N 0.814 121.341 120.500 0.045 0.000 2.096 166 R HA -0.195 4.145 4.340 -0.000 0.000 0.240 166 R C 1.372 177.703 176.300 0.050 0.000 1.139 166 R CA 2.052 58.178 56.100 0.044 0.000 0.952 166 R CB -0.014 30.315 30.300 0.047 0.000 0.854 166 R HN 0.091 nan 8.270 nan 0.000 0.436 167 D N -1.252 119.193 120.400 0.074 0.000 2.347 167 D HA -0.052 4.588 4.640 -0.000 0.000 0.213 167 D C 1.317 177.633 176.300 0.027 0.000 0.985 167 D CA 1.389 55.429 54.000 0.067 0.000 0.879 167 D CB 0.398 41.281 40.800 0.138 0.000 0.919 167 D HN 0.466 nan 8.370 nan 0.000 0.526 168 T N -2.882 111.694 114.554 0.037 0.000 3.054 168 T HA 0.109 4.459 4.350 -0.000 0.000 0.255 168 T C 1.477 176.193 174.700 0.026 0.000 1.035 168 T CA -0.223 61.896 62.100 0.030 0.000 0.941 168 T CB 0.512 69.408 68.868 0.047 0.000 1.026 168 T HN -0.179 nan 8.240 nan 0.000 0.533 169 E N 2.273 122.484 120.200 0.019 0.000 2.085 169 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 169 E C 1.038 177.637 176.600 -0.001 0.000 0.994 169 E CA 1.083 57.487 56.400 0.007 0.000 0.801 169 E CB 0.081 29.786 29.700 0.009 0.000 0.743 169 E HN 0.725 nan 8.360 nan 0.000 0.453 170 R N 0.692 121.195 120.500 0.006 0.000 2.888 170 R HA 0.349 4.689 4.340 -0.000 0.000 0.266 170 R C -0.585 175.716 176.300 0.002 0.000 1.020 170 R CA -0.948 55.154 56.100 0.003 0.000 0.963 170 R CB 0.388 30.696 30.300 0.012 0.000 1.197 170 R HN -0.264 nan 8.270 nan 0.000 0.481 171 D N 1.576 121.977 120.400 0.002 0.000 2.658 171 D HA -0.053 4.586 4.640 -0.000 0.000 0.230 171 D C -0.113 176.088 176.300 -0.166 0.000 1.118 171 D CA 0.872 54.817 54.000 -0.091 0.000 0.848 171 D CB 0.406 41.148 40.800 -0.096 0.000 1.160 171 D HN 0.275 nan 8.370 nan 0.000 0.497 172 R N 2.351 122.676 120.500 -0.292 0.000 2.476 172 R HA 0.423 4.763 4.340 -0.000 0.000 0.305 172 R C -1.656 174.432 176.300 -0.353 0.000 0.965 172 R CA -0.552 55.418 56.100 -0.217 0.000 0.867 172 R CB 0.412 30.620 30.300 -0.153 0.000 1.176 172 R HN 0.148 nan 8.270 nan 0.000 0.447 173 F N 4.867 124.785 119.950 -0.053 0.000 2.422 173 F HA 0.528 5.055 4.527 -0.000 0.000 0.333 173 F C -0.523 175.236 175.800 -0.069 0.000 1.095 173 F CA -0.683 57.284 58.000 -0.055 0.000 1.038 173 F CB 1.401 40.385 39.000 -0.028 0.000 1.156 173 F HN 0.249 nan 8.300 nan 0.000 0.483 174 L N 2.160 123.441 121.223 0.096 0.000 2.408 174 L HA 0.490 4.830 4.340 -0.000 0.000 0.268 174 L C 0.029 176.936 176.870 0.060 0.000 0.986 174 L CA -0.557 54.302 54.840 0.031 0.000 0.820 174 L CB 2.049 44.072 42.059 -0.061 0.000 1.303 174 L HN 0.657 nan 8.230 nan 0.000 0.411 175 S N 1.193 116.924 115.700 0.052 0.000 2.634 175 S HA 0.538 5.008 4.470 -0.000 0.000 0.261 175 S C 1.377 176.003 174.600 0.044 0.000 1.271 175 S CA -0.027 58.201 58.200 0.047 0.000 0.985 175 S CB 1.066 64.289 63.200 0.039 0.000 0.968 175 S HN 0.749 nan 8.310 nan 0.000 0.568 176 A N 1.171 124.018 122.820 0.044 0.000 1.873 176 A HA 0.014 4.333 4.320 -0.000 0.000 0.218 176 A C -0.298 177.316 177.584 0.049 0.000 1.193 176 A CA 1.794 53.860 52.037 0.048 0.000 0.629 176 A CB -2.323 16.706 19.000 0.049 0.000 0.826 176 A HN 0.743 nan 8.150 nan 0.000 0.447 177 P HA -0.125 nan 4.420 nan 0.000 0.217 177 P C 1.096 178.429 177.300 0.054 0.000 1.150 177 P CA 1.463 64.591 63.100 0.047 0.000 0.832 177 P CB -0.086 31.638 31.700 0.040 0.000 0.787 178 E N -0.350 119.882 120.200 0.055 0.000 2.106 178 E HA -0.102 4.247 4.350 -0.000 0.000 0.192 178 E C 2.132 178.785 176.600 0.087 0.000 0.984 178 E CA 1.028 57.468 56.400 0.068 0.000 0.806 178 E CB -0.574 29.157 29.700 0.052 0.000 0.750 178 E HN 0.130 nan 8.360 nan 0.000 0.458 179 A N 1.126 123.983 122.820 0.062 0.000 1.908 179 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 179 A C 2.512 180.153 177.584 0.094 0.000 1.181 179 A CA 1.315 53.394 52.037 0.070 0.000 0.627 179 A CB -0.755 18.267 19.000 0.038 0.000 0.818 179 A HN 0.121 nan 8.150 nan 0.000 0.445 180 V N 0.055 120.011 119.914 0.069 0.000 2.295 180 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 180 V C 2.548 178.678 176.094 0.060 0.000 1.049 180 V CA 2.142 64.474 62.300 0.053 0.000 1.024 180 V CB -0.703 31.148 31.823 0.047 0.000 0.648 180 V HN 0.562 nan 8.190 nan 0.000 0.447 181 E N -0.843 119.404 120.200 0.077 0.000 2.110 181 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 181 E C 2.048 178.701 176.600 0.089 0.000 0.988 181 E CA 1.522 57.967 56.400 0.074 0.000 0.804 181 E CB -0.168 29.584 29.700 0.086 0.000 0.745 181 E HN 0.761 nan 8.360 nan 0.000 0.458 182 Y N 0.002 120.304 120.300 0.004 0.000 2.516 182 Y HA -0.013 4.537 4.550 -0.000 0.000 0.291 182 Y C 1.468 177.366 175.900 -0.004 0.000 1.131 182 Y CA 1.349 59.451 58.100 0.002 0.000 1.281 182 Y CB 0.368 38.831 38.460 0.005 0.000 1.013 182 Y HN 0.178 nan 8.280 nan 0.000 0.554 183 G N -0.382 108.462 108.800 0.073 0.000 2.175 183 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.244 183 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.244 183 G C 0.984 175.920 174.900 0.059 0.000 0.982 183 G CA 0.400 45.511 45.100 0.017 0.000 0.641 183 G HN 0.426 nan 8.290 nan 0.000 0.527 184 L N -0.674 120.628 121.223 0.131 0.000 2.093 184 L HA 0.334 4.674 4.340 -0.000 0.000 0.208 184 L C 1.638 178.511 176.870 0.005 0.000 1.085 184 L CA 1.787 56.682 54.840 0.091 0.000 0.755 184 L CB 0.067 42.184 42.059 0.097 0.000 0.904 184 L HN 0.400 nan 8.230 nan 0.000 0.435 185 V N -2.137 117.774 119.914 -0.005 0.000 3.074 185 V HA 0.222 4.342 4.120 -0.000 0.000 0.314 185 V C -0.050 175.995 176.094 -0.081 0.000 1.117 185 V CA -0.682 61.579 62.300 -0.066 0.000 1.014 185 V CB 2.058 33.857 31.823 -0.040 0.000 1.057 185 V HN 0.066 nan 8.190 nan 0.000 0.438 186 D N 1.730 122.025 120.400 -0.175 0.000 2.216 186 D HA 0.134 4.773 4.640 -0.000 0.000 0.208 186 D C 0.644 176.902 176.300 -0.069 0.000 0.960 186 D CA 1.490 55.398 54.000 -0.153 0.000 0.861 186 D CB 0.695 41.338 40.800 -0.261 0.000 0.985 186 D HN 0.799 nan 8.370 nan 0.000 0.493 187 S N -0.862 114.817 115.700 -0.035 0.000 2.655 187 S HA 0.454 4.923 4.470 -0.000 0.000 0.266 187 S C -1.341 173.401 174.600 0.236 0.000 1.149 187 S CA -0.966 57.310 58.200 0.127 0.000 0.818 187 S CB 1.052 64.374 63.200 0.203 0.000 1.130 187 S HN -0.022 nan 8.310 nan 0.000 0.476 188 I N 1.392 122.081 120.570 0.197 0.000 2.377 188 I HA 0.383 4.553 4.170 -0.000 0.000 0.293 188 I C -0.823 175.359 176.117 0.109 0.000 0.987 188 I CA -0.850 60.541 61.300 0.151 0.000 1.185 188 I CB 1.442 39.488 38.000 0.077 0.000 1.341 188 I HN 0.502 nan 8.210 nan 0.000 0.455 189 L N 6.207 127.458 121.223 0.047 0.000 2.257 189 L HA 0.304 4.644 4.340 -0.000 0.000 0.290 189 L C 0.809 177.630 176.870 -0.081 0.000 1.044 189 L CA 0.037 54.825 54.840 -0.086 0.000 0.810 189 L CB 1.360 43.303 42.059 -0.193 0.000 1.193 189 L HN 0.707 nan 8.230 nan 0.000 0.425 190 T N 0.541 115.024 114.554 -0.119 0.000 3.053 190 T HA 0.165 4.515 4.350 -0.000 0.000 0.236 190 T C 0.274 174.694 174.700 -0.466 0.000 0.996 190 T CA 0.504 62.443 62.100 -0.268 0.000 1.185 190 T CB 0.214 68.928 68.868 -0.256 0.000 0.892 190 T HN 0.417 nan 8.240 nan 0.000 0.432 191 H N 1.467 120.525 119.070 -0.020 0.000 2.600 191 H HA 0.564 5.119 4.556 -0.000 0.000 0.357 191 H C -0.185 175.116 175.328 -0.044 0.000 1.106 191 H CA -0.930 55.103 56.048 -0.024 0.000 1.193 191 H CB 1.761 31.513 29.762 -0.016 0.000 1.594 191 H HN 0.103 nan 8.280 nan 0.000 0.526 192 R N 2.167 122.714 120.500 0.078 0.000 2.784 192 R HA 0.079 4.418 4.340 -0.000 0.000 0.266 192 R C -0.542 175.761 176.300 0.006 0.000 1.044 192 R CA 0.175 56.277 56.100 0.004 0.000 1.151 192 R CB 0.395 30.692 30.300 -0.004 0.000 1.037 192 R HN 0.600 nan 8.270 nan 0.000 0.478 193 N N 0.000 118.685 118.700 -0.024 0.000 1.763 193 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 193 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 193 N CB 0.000 38.477 38.487 -0.016 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667