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 2b8t_1_A DATA FIRST_RESID 11 DATA SEQUENCE IGWIEFITGP MFAGKTAELI RRLHRLEYAD VKYLVFKPKI DTRSIRNIQS DATA SEQUENCE RTGTSLPSVE VESAPEILNY IMSNSFNDET KVIGIDEVQF FDDRICEVAN DATA SEQUENCE ILAENGFVVI ISGLDKNFKG EPFGPIAKLF TYADKITKLT AICNECGAEA DATA SEQUENCE THSLRKIDGK HADYNDDIVK IGCQEFYSAV CRHHHKVPNR PYLNSNSEEF DATA SEQUENCE IKFFKN 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 11 I HA 0.000 nan 4.170 nan 0.000 0.288 11 I C 0.000 176.234 176.117 0.194 0.000 1.063 11 I CA 0.000 61.380 61.300 0.134 0.000 1.566 11 I CB 0.000 38.059 38.000 0.098 0.000 1.214 12 G N -1.033 107.852 108.800 0.142 0.000 2.531 12 G HA2 0.686 4.630 3.960 -0.027 0.000 0.313 12 G HA3 0.686 4.630 3.960 -0.027 0.000 0.313 12 G C -1.723 173.352 174.900 0.292 0.000 1.238 12 G CA -0.157 44.990 45.100 0.079 0.000 0.994 12 G HN 1.137 nan 8.290 nan 0.000 0.493 13 W N -1.807 119.532 121.300 0.066 0.000 2.895 13 W HA 0.696 5.338 4.660 -0.030 0.000 0.377 13 W C -1.868 174.686 176.519 0.058 0.000 1.191 13 W CA -1.280 56.099 57.345 0.056 0.000 1.179 13 W CB 0.769 30.260 29.460 0.051 0.000 1.469 13 W HN 0.454 nan 8.180 nan 0.000 0.577 14 I N 1.961 122.731 120.570 0.333 0.000 2.433 14 I HA 0.313 4.467 4.170 -0.027 0.000 0.292 14 I C -0.466 175.858 176.117 0.344 0.000 1.001 14 I CA -0.991 60.429 61.300 0.199 0.000 1.119 14 I CB 1.806 39.872 38.000 0.111 0.000 1.289 14 I HN 0.415 nan 8.210 nan 0.000 0.438 15 E N 5.331 125.697 120.200 0.277 0.000 2.171 15 E HA 0.414 4.748 4.350 -0.027 0.000 0.271 15 E C -1.481 175.271 176.600 0.253 0.000 0.916 15 E CA -0.659 55.909 56.400 0.281 0.000 0.774 15 E CB 2.575 32.441 29.700 0.276 0.000 1.128 15 E HN 0.274 nan 8.360 nan 0.000 0.403 16 F N 4.184 124.145 119.950 0.019 0.000 2.460 16 F HA 0.471 4.981 4.527 -0.027 0.000 0.341 16 F C -1.223 174.533 175.800 -0.073 0.000 1.130 16 F CA -1.338 56.622 58.000 -0.067 0.000 0.962 16 F CB 0.594 39.506 39.000 -0.147 0.000 1.171 16 F HN 0.336 nan 8.300 nan 0.000 0.436 17 I N 5.882 126.308 120.570 -0.240 0.000 2.339 17 I HA 0.438 4.592 4.170 -0.027 0.000 0.290 17 I C 0.162 175.920 176.117 -0.599 0.000 0.994 17 I CA -0.145 60.956 61.300 -0.331 0.000 1.191 17 I CB 1.744 39.663 38.000 -0.135 0.000 1.343 17 I HN 0.611 nan 8.210 nan 0.000 0.458 18 T N 3.353 117.561 114.554 -0.577 0.000 2.647 18 T HA 0.900 5.234 4.350 -0.027 0.000 0.295 18 T C -0.557 173.992 174.700 -0.252 0.000 1.126 18 T CA 0.097 61.867 62.100 -0.548 0.000 1.040 18 T CB 1.847 70.140 68.868 -0.958 0.000 1.472 18 T HN 1.027 nan 8.240 nan 0.000 0.500 19 G N 1.182 109.883 108.800 -0.165 0.000 2.354 19 G HA2 0.231 4.174 3.960 -0.027 0.000 0.582 19 G HA3 0.231 4.174 3.960 -0.027 0.000 0.582 19 G C -3.346 171.509 174.900 -0.075 0.000 1.316 19 G CA -0.398 44.651 45.100 -0.084 0.000 0.995 19 G HN 0.677 nan 8.290 nan 0.000 0.573 20 P HA 0.445 nan 4.420 nan 0.000 0.293 20 P C 0.437 177.695 177.300 -0.071 0.000 1.304 20 P CA -0.542 62.541 63.100 -0.027 0.000 0.767 20 P CB 0.489 32.217 31.700 0.046 0.000 1.247 21 M N -0.840 118.683 119.600 -0.129 0.000 2.250 21 M HA 0.074 4.538 4.480 -0.027 0.000 0.325 21 M C 0.162 176.338 176.300 -0.207 0.000 1.084 21 M CA 0.783 55.860 55.300 -0.371 0.000 1.161 21 M CB -0.810 31.380 32.600 -0.683 0.000 1.481 21 M HN 0.311 nan 8.290 nan 0.000 0.449 22 F N -1.145 118.815 119.950 0.018 0.000 2.953 22 F HA -0.275 4.235 4.527 -0.028 0.000 0.292 22 F C 1.087 176.898 175.800 0.018 0.000 0.747 22 F CA 0.604 58.620 58.000 0.027 0.000 1.222 22 F CB -2.467 36.562 39.000 0.050 0.000 1.457 22 F HN 0.706 nan 8.300 nan 0.000 0.383 23 A N -0.058 122.814 122.820 0.087 0.000 2.238 23 A HA 0.544 4.848 4.320 -0.027 0.000 0.210 23 A C 2.115 179.714 177.584 0.025 0.000 1.179 23 A CA 0.948 53.017 52.037 0.053 0.000 0.827 23 A CB -0.367 18.639 19.000 0.011 0.000 0.856 23 A HN 1.802 nan 8.150 nan 0.000 0.488 24 G N 0.041 108.851 108.800 0.015 0.000 2.149 24 G HA2 -0.272 3.672 3.960 -0.027 0.000 0.235 24 G HA3 -0.272 3.672 3.960 -0.027 0.000 0.235 24 G C 0.790 175.671 174.900 -0.031 0.000 1.018 24 G CA 0.679 45.780 45.100 0.002 0.000 0.728 24 G HN 0.481 nan 8.290 nan 0.000 0.508 25 K N -0.691 119.675 120.400 -0.057 0.000 2.044 25 K HA -0.132 4.172 4.320 -0.027 0.000 0.210 25 K C 2.604 179.161 176.600 -0.072 0.000 1.049 25 K CA 2.029 58.268 56.287 -0.081 0.000 0.927 25 K CB -0.279 32.153 32.500 -0.114 0.000 0.713 25 K HN 0.404 nan 8.250 nan 0.000 0.443 26 T N 0.851 115.365 114.554 -0.067 0.000 2.821 26 T HA -0.101 4.233 4.350 -0.027 0.000 0.267 26 T C 1.940 176.600 174.700 -0.065 0.000 1.046 26 T CA 1.194 63.257 62.100 -0.062 0.000 1.139 26 T CB -0.200 68.637 68.868 -0.053 0.000 0.871 26 T HN 0.336 nan 8.240 nan 0.000 0.454 27 A N 1.556 124.345 122.820 -0.051 0.000 1.908 27 A HA -0.148 4.156 4.320 -0.027 0.000 0.218 27 A C 2.211 179.758 177.584 -0.062 0.000 1.181 27 A CA 2.010 54.017 52.037 -0.050 0.000 0.627 27 A CB -0.550 18.438 19.000 -0.021 0.000 0.818 27 A HN 0.463 nan 8.150 nan 0.000 0.445 28 E N -0.236 119.933 120.200 -0.053 0.000 2.072 28 E HA -0.147 4.187 4.350 -0.027 0.000 0.191 28 E C 1.770 178.330 176.600 -0.066 0.000 0.985 28 E CA 1.212 57.583 56.400 -0.049 0.000 0.801 28 E CB -0.435 29.239 29.700 -0.043 0.000 0.750 28 E HN 0.400 nan 8.360 nan 0.000 0.452 29 L N 0.437 121.613 121.223 -0.077 0.000 2.017 29 L HA -0.073 4.251 4.340 -0.027 0.000 0.208 29 L C 2.179 178.957 176.870 -0.153 0.000 1.073 29 L CA 1.721 56.507 54.840 -0.091 0.000 0.745 29 L CB -0.595 41.420 42.059 -0.074 0.000 0.894 29 L HN 0.280 nan 8.230 nan 0.000 0.432 30 I N -0.727 119.733 120.570 -0.184 0.000 2.226 30 I HA -0.304 3.850 4.170 -0.027 0.000 0.245 30 I C 2.750 178.642 176.117 -0.375 0.000 1.100 30 I CA 1.390 62.493 61.300 -0.329 0.000 1.374 30 I CB -0.412 37.394 38.000 -0.323 0.000 1.057 30 I HN 0.319 nan 8.210 nan 0.000 0.413 31 R N 1.146 121.531 120.500 -0.192 0.000 2.096 31 R HA -0.198 4.126 4.340 -0.027 0.000 0.240 31 R C 2.479 178.752 176.300 -0.044 0.000 1.139 31 R CA 1.719 57.773 56.100 -0.077 0.000 0.952 31 R CB -0.136 30.151 30.300 -0.021 0.000 0.854 31 R HN 0.303 nan 8.270 nan 0.000 0.436 32 R N 0.052 120.510 120.500 -0.071 0.000 2.092 32 R HA -0.084 4.240 4.340 -0.027 0.000 0.231 32 R C 2.387 178.621 176.300 -0.110 0.000 1.119 32 R CA 1.291 57.363 56.100 -0.047 0.000 0.970 32 R CB -0.251 30.030 30.300 -0.031 0.000 0.864 32 R HN 0.283 nan 8.270 nan 0.000 0.440 33 L N -0.648 120.426 121.223 -0.248 0.000 2.109 33 L HA -0.124 4.200 4.340 -0.027 0.000 0.207 33 L C 2.255 178.988 176.870 -0.228 0.000 1.086 33 L CA 1.017 55.559 54.840 -0.497 0.000 0.760 33 L CB -0.546 41.004 42.059 -0.849 0.000 0.910 33 L HN 0.165 nan 8.230 nan 0.000 0.437 34 H N 0.838 119.816 119.070 -0.154 0.000 2.387 34 H HA -0.134 4.404 4.556 -0.029 0.000 0.299 34 H C 2.314 177.650 175.328 0.014 0.000 1.090 34 H CA 1.473 57.484 56.048 -0.063 0.000 1.332 34 H CB -0.213 29.547 29.762 -0.004 0.000 1.386 34 H HN 0.379 nan 8.280 nan 0.000 0.516 35 R N 0.528 121.149 120.500 0.202 0.000 2.148 35 R HA -0.043 4.281 4.340 -0.027 0.000 0.227 35 R C 1.981 178.395 176.300 0.191 0.000 1.103 35 R CA 1.175 57.422 56.100 0.246 0.000 0.983 35 R CB -0.717 29.685 30.300 0.170 0.000 0.874 35 R HN 0.232 nan 8.270 nan 0.000 0.451 36 L N 1.260 122.550 121.223 0.112 0.000 2.083 36 L HA -0.107 4.217 4.340 -0.027 0.000 0.209 36 L C 2.365 179.316 176.870 0.136 0.000 1.083 36 L CA 1.552 56.467 54.840 0.124 0.000 0.752 36 L CB -0.464 41.667 42.059 0.120 0.000 0.899 36 L HN 0.280 nan 8.230 nan 0.000 0.433 37 E N -0.620 119.639 120.200 0.098 0.000 2.153 37 E HA -0.231 4.103 4.350 -0.027 0.000 0.194 37 E C 2.061 178.610 176.600 -0.086 0.000 0.988 37 E CA 1.325 57.717 56.400 -0.012 0.000 0.811 37 E CB -0.152 29.469 29.700 -0.131 0.000 0.746 37 E HN 0.498 nan 8.360 nan 0.000 0.466 38 Y N 0.141 120.473 120.300 0.054 0.000 2.373 38 Y HA -0.035 4.520 4.550 0.009 0.000 0.293 38 Y C 2.130 178.050 175.900 0.035 0.000 1.129 38 Y CA 0.920 59.040 58.100 0.033 0.000 1.226 38 Y CB -0.025 38.452 38.460 0.028 0.000 1.000 38 Y HN 0.012 nan 8.280 nan 0.000 0.549 39 A N -0.864 122.064 122.820 0.180 0.000 2.308 39 A HA 0.122 4.426 4.320 -0.027 0.000 0.217 39 A C 0.448 178.081 177.584 0.082 0.000 1.216 39 A CA 0.628 52.736 52.037 0.119 0.000 0.864 39 A CB -0.296 18.771 19.000 0.111 0.000 0.902 39 A HN 0.310 nan 8.150 nan 0.000 0.499 40 D N -0.750 119.691 120.400 0.069 0.000 2.708 40 D HA -0.130 4.493 4.640 -0.027 0.000 0.236 40 D C -0.604 175.722 176.300 0.044 0.000 1.146 40 D CA 0.843 54.866 54.000 0.038 0.000 0.662 40 D CB -1.681 39.133 40.800 0.022 0.000 1.059 40 D HN 0.187 nan 8.370 nan 0.000 0.428 41 V N 1.937 121.897 119.914 0.077 0.000 2.407 41 V HA 0.247 4.351 4.120 -0.027 0.000 0.278 41 V C 0.918 177.082 176.094 0.117 0.000 1.037 41 V CA -0.696 61.656 62.300 0.086 0.000 0.900 41 V CB 1.721 33.605 31.823 0.102 0.000 0.983 41 V HN 0.004 nan 8.190 nan 0.000 0.459 42 K N 4.863 125.294 120.400 0.053 0.000 2.270 42 K HA 0.432 4.735 4.320 -0.027 0.000 0.276 42 K C -0.712 175.941 176.600 0.088 0.000 1.023 42 K CA -0.095 56.182 56.287 -0.016 0.000 0.955 42 K CB 1.269 33.717 32.500 -0.088 0.000 0.975 42 K HN 0.763 nan 8.250 nan 0.000 0.471 43 Y N -0.778 119.523 120.300 0.001 0.000 2.609 43 Y HA 0.754 5.288 4.550 -0.027 0.000 0.342 43 Y C -1.464 174.442 175.900 0.009 0.000 1.058 43 Y CA -1.662 56.457 58.100 0.032 0.000 1.055 43 Y CB 1.214 39.691 38.460 0.028 0.000 1.292 43 Y HN 0.297 nan 8.280 nan 0.000 0.476 44 L N 2.062 123.418 121.223 0.221 0.000 2.470 44 L HA 0.736 5.059 4.340 -0.027 0.000 0.268 44 L C -1.721 175.174 176.870 0.043 0.000 0.964 44 L CA -0.705 54.158 54.840 0.038 0.000 0.839 44 L CB 2.247 44.331 42.059 0.042 0.000 1.276 44 L HN 0.680 nan 8.230 nan 0.000 0.403 45 V N 4.862 124.716 119.914 -0.099 0.000 2.472 45 V HA 0.541 4.645 4.120 -0.027 0.000 0.290 45 V C -0.387 175.491 176.094 -0.359 0.000 1.037 45 V CA -0.344 61.913 62.300 -0.072 0.000 0.908 45 V CB 1.298 33.136 31.823 0.025 0.000 0.985 45 V HN 0.540 nan 8.190 nan 0.000 0.454 46 F N 2.752 122.697 119.950 -0.008 0.000 2.538 46 F HA 0.738 5.248 4.527 -0.027 0.000 0.325 46 F C 0.137 175.967 175.800 0.050 0.000 1.066 46 F CA -0.716 57.280 58.000 -0.007 0.000 0.946 46 F CB 2.017 41.015 39.000 -0.004 0.000 1.199 46 F HN 0.309 nan 8.300 nan 0.000 0.473 47 K N 2.778 123.314 120.400 0.226 0.000 2.523 47 K HA 0.452 4.756 4.320 -0.027 0.000 0.257 47 K C -3.106 173.480 176.600 -0.024 0.000 0.932 47 K CA -2.127 54.212 56.287 0.086 0.000 0.812 47 K CB 2.486 34.997 32.500 0.018 0.000 1.326 47 K HN 0.147 nan 8.250 nan 0.000 0.433 48 P HA 0.102 nan 4.420 nan 0.000 0.275 48 P C -1.452 175.701 177.300 -0.245 0.000 1.227 48 P CA -0.272 62.493 63.100 -0.557 0.000 0.781 48 P CB 0.815 31.794 31.700 -1.202 0.000 0.906 49 K N 4.353 124.661 120.400 -0.153 0.000 2.267 49 K HA 0.291 4.595 4.320 -0.027 0.000 0.282 49 K C 0.131 176.645 176.600 -0.143 0.000 1.078 49 K CA -0.648 55.569 56.287 -0.117 0.000 0.903 49 K CB -0.095 32.374 32.500 -0.051 0.000 1.111 49 K HN 0.429 nan 8.250 nan 0.000 0.475 50 I N 2.826 123.269 120.570 -0.212 0.000 2.710 50 I HA -0.098 4.056 4.170 -0.027 0.000 0.286 50 I C 0.715 176.754 176.117 -0.130 0.000 1.181 50 I CA 0.058 61.225 61.300 -0.221 0.000 1.430 50 I CB 0.312 38.084 38.000 -0.381 0.000 1.367 50 I HN 0.589 nan 8.210 nan 0.000 0.577 51 D N 5.242 125.590 120.400 -0.087 0.000 2.342 51 D HA -0.018 4.606 4.640 -0.027 0.000 0.260 51 D C 1.379 177.643 176.300 -0.060 0.000 1.278 51 D CA -0.039 53.929 54.000 -0.053 0.000 0.910 51 D CB 0.900 41.684 40.800 -0.026 0.000 1.079 51 D HN 0.667 nan 8.370 nan 0.000 0.496 52 T N 1.419 115.938 114.554 -0.058 0.000 3.007 52 T HA -0.095 4.239 4.350 -0.027 0.000 0.270 52 T C 1.710 176.388 174.700 -0.037 0.000 1.107 52 T CA 0.598 62.665 62.100 -0.054 0.000 1.118 52 T CB 0.034 68.874 68.868 -0.048 0.000 0.889 52 T HN 0.327 nan 8.240 nan 0.000 0.506 53 R N 1.571 122.055 120.500 -0.028 0.000 2.148 53 R HA 0.016 4.339 4.340 -0.027 0.000 0.227 53 R C 2.700 178.990 176.300 -0.018 0.000 1.103 53 R CA 1.443 57.532 56.100 -0.019 0.000 0.983 53 R CB -0.232 30.061 30.300 -0.013 0.000 0.874 53 R HN 0.644 nan 8.270 nan 0.000 0.451 54 S N -0.137 115.551 115.700 -0.021 0.000 2.575 54 S HA 0.150 4.604 4.470 -0.027 0.000 0.215 54 S C 0.774 175.361 174.600 -0.022 0.000 0.966 54 S CA -0.202 57.990 58.200 -0.014 0.000 0.911 54 S CB 0.047 63.244 63.200 -0.005 0.000 0.780 54 S HN 0.067 nan 8.310 nan 0.000 0.514 55 I N 2.677 123.225 120.570 -0.036 0.000 2.371 55 I HA 0.309 4.463 4.170 -0.027 0.000 0.290 55 I C 1.599 177.693 176.117 -0.038 0.000 1.028 55 I CA -0.715 60.559 61.300 -0.044 0.000 1.345 55 I CB 1.272 39.236 38.000 -0.060 0.000 1.407 55 I HN 0.137 nan 8.210 nan 0.000 0.501 56 R N 5.617 126.090 120.500 -0.045 0.000 2.082 56 R HA -0.143 4.180 4.340 -0.027 0.000 0.234 56 R C 0.351 176.625 176.300 -0.044 0.000 1.136 56 R CA 1.824 57.895 56.100 -0.048 0.000 0.935 56 R CB -0.061 30.198 30.300 -0.069 0.000 0.842 56 R HN 0.670 nan 8.270 nan 0.000 0.430 57 N N -0.510 118.159 118.700 -0.052 0.000 2.531 57 N HA 0.296 5.019 4.740 -0.027 0.000 0.268 57 N C -1.528 173.971 175.510 -0.019 0.000 1.023 57 N CA -0.401 52.629 53.050 -0.033 0.000 0.896 57 N CB 0.898 39.364 38.487 -0.035 0.000 1.233 57 N HN 0.130 nan 8.380 nan 0.000 0.512 58 I N 2.217 122.780 120.570 -0.012 0.000 2.496 58 I HA 0.095 4.249 4.170 -0.027 0.000 0.285 58 I C 0.340 176.464 176.117 0.012 0.000 1.080 58 I CA 0.163 61.458 61.300 -0.008 0.000 1.404 58 I CB 0.708 38.700 38.000 -0.014 0.000 1.403 58 I HN 0.328 nan 8.210 nan 0.000 0.539 59 Q N 4.495 124.308 119.800 0.022 0.000 2.333 59 Q HA 0.417 4.740 4.340 -0.027 0.000 0.267 59 Q C -0.990 175.022 176.000 0.019 0.000 1.012 59 Q CA -0.698 55.126 55.803 0.035 0.000 0.824 59 Q CB 2.236 31.015 28.738 0.070 0.000 1.290 59 Q HN 0.576 nan 8.270 nan 0.000 0.449 60 S N 2.859 118.568 115.700 0.015 0.000 2.430 60 S HA 0.490 4.944 4.470 -0.027 0.000 0.289 60 S C -0.446 174.161 174.600 0.010 0.000 1.143 60 S CA -0.462 57.742 58.200 0.007 0.000 1.067 60 S CB 0.405 63.608 63.200 0.004 0.000 0.964 60 S HN 0.394 nan 8.310 nan 0.000 0.485 61 R N 0.759 121.263 120.500 0.007 0.000 2.594 61 R HA 0.336 4.660 4.340 -0.027 0.000 0.265 61 R C -0.121 176.181 176.300 0.003 0.000 1.070 61 R CA -0.325 55.780 56.100 0.009 0.000 0.909 61 R CB 1.749 32.060 30.300 0.018 0.000 1.243 61 R HN 0.698 nan 8.270 nan 0.000 0.455 62 T N -2.486 112.070 114.554 0.003 0.000 3.058 62 T HA 0.178 4.512 4.350 -0.027 0.000 0.278 62 T C 0.876 175.577 174.700 0.001 0.000 0.974 62 T CA -0.035 62.064 62.100 -0.001 0.000 0.893 62 T CB 0.751 69.618 68.868 -0.003 0.000 1.138 62 T HN 0.623 nan 8.240 nan 0.000 0.529 63 G N 1.008 109.811 108.800 0.006 0.000 2.353 63 G HA2 0.427 4.371 3.960 -0.027 0.000 0.239 63 G HA3 0.427 4.371 3.960 -0.027 0.000 0.239 63 G C -0.510 174.394 174.900 0.007 0.000 1.295 63 G CA 0.273 45.378 45.100 0.008 0.000 0.884 63 G HN 0.421 nan 8.290 nan 0.000 0.537 64 T N -0.860 113.697 114.554 0.006 0.000 2.932 64 T HA 0.429 4.763 4.350 -0.027 0.000 0.318 64 T C 1.140 175.843 174.700 0.006 0.000 1.265 64 T CA 0.143 62.245 62.100 0.004 0.000 1.036 64 T CB 1.260 70.127 68.868 -0.002 0.000 1.209 64 T HN 0.811 nan 8.240 nan 0.000 0.484 65 S N 2.809 118.511 115.700 0.004 0.000 2.548 65 S HA 0.286 4.740 4.470 -0.027 0.000 0.215 65 S C 0.267 174.868 174.600 0.003 0.000 0.976 65 S CA -0.167 58.037 58.200 0.005 0.000 0.908 65 S CB -0.140 63.060 63.200 0.001 0.000 0.781 65 S HN 0.551 nan 8.310 nan 0.000 0.519 66 L N 2.042 123.264 121.223 -0.002 0.000 2.446 66 L HA 0.615 4.939 4.340 -0.027 0.000 0.268 66 L C -3.129 173.742 176.870 0.001 0.000 0.975 66 L CA -1.992 52.847 54.840 -0.001 0.000 0.848 66 L CB 1.293 43.340 42.059 -0.020 0.000 1.225 66 L HN -0.194 nan 8.230 nan 0.000 0.410 67 P HA 0.307 nan 4.420 nan 0.000 0.261 67 P C -1.201 176.080 177.300 -0.031 0.000 1.183 67 P CA 0.222 63.317 63.100 -0.009 0.000 0.761 67 P CB 0.619 32.317 31.700 -0.002 0.000 0.785 68 S N 1.039 116.700 115.700 -0.066 0.000 2.547 68 S HA 0.448 4.902 4.470 -0.027 0.000 0.270 68 S C -0.878 173.626 174.600 -0.161 0.000 1.150 68 S CA -0.912 57.214 58.200 -0.123 0.000 0.850 68 S CB 0.837 63.998 63.200 -0.065 0.000 1.118 68 S HN 0.045 nan 8.310 nan 0.000 0.461 69 V N 2.150 121.880 119.914 -0.307 0.000 2.432 69 V HA 0.304 4.408 4.120 -0.027 0.000 0.271 69 V C 0.468 176.526 176.094 -0.061 0.000 1.046 69 V CA -0.258 61.883 62.300 -0.265 0.000 0.945 69 V CB 0.540 32.001 31.823 -0.605 0.000 0.992 69 V HN 0.903 nan 8.190 nan 0.000 0.471 70 E N 3.215 123.414 120.200 -0.002 0.000 2.344 70 E HA 0.394 4.728 4.350 -0.027 0.000 0.270 70 E C -0.453 176.211 176.600 0.107 0.000 1.021 70 E CA -0.196 56.231 56.400 0.044 0.000 0.887 70 E CB 1.515 31.221 29.700 0.010 0.000 0.997 70 E HN 0.643 nan 8.360 nan 0.000 0.429 71 V N 0.294 120.296 119.914 0.147 0.000 2.735 71 V HA 0.265 4.369 4.120 -0.027 0.000 0.310 71 V C 0.576 176.747 176.094 0.128 0.000 1.061 71 V CA -0.751 61.653 62.300 0.173 0.000 0.913 71 V CB 1.881 33.850 31.823 0.243 0.000 1.005 71 V HN 0.701 nan 8.190 nan 0.000 0.428 72 E N 2.076 122.338 120.200 0.105 0.000 2.216 72 E HA 0.074 4.407 4.350 -0.027 0.000 0.192 72 E C 0.721 177.392 176.600 0.118 0.000 0.988 72 E CA 1.347 57.791 56.400 0.073 0.000 0.834 72 E CB 0.354 30.084 29.700 0.050 0.000 0.772 72 E HN 0.936 nan 8.360 nan 0.000 0.479 73 S N -1.655 114.147 115.700 0.170 0.000 2.579 73 S HA 0.587 5.041 4.470 -0.027 0.000 0.272 73 S C 0.551 175.245 174.600 0.157 0.000 1.141 73 S CA -0.391 57.932 58.200 0.205 0.000 0.843 73 S CB 1.726 64.979 63.200 0.089 0.000 1.122 73 S HN -0.001 nan 8.310 nan 0.000 0.468 74 A N 1.073 123.889 122.820 -0.008 0.000 1.908 74 A HA 0.120 4.423 4.320 -0.027 0.000 0.218 74 A C -0.653 176.730 177.584 -0.335 0.000 1.181 74 A CA 1.915 53.670 52.037 -0.470 0.000 0.627 74 A CB -2.197 16.410 19.000 -0.654 0.000 0.818 74 A HN 0.706 nan 8.150 nan 0.000 0.445 75 P HA -0.128 nan 4.420 nan 0.000 0.221 75 P C 1.005 178.207 177.300 -0.163 0.000 1.145 75 P CA 0.967 63.959 63.100 -0.180 0.000 0.795 75 P CB -0.029 31.603 31.700 -0.114 0.000 0.775 76 E N -0.673 119.460 120.200 -0.113 0.000 2.333 76 E HA -0.105 4.228 4.350 -0.027 0.000 0.198 76 E C 1.948 178.469 176.600 -0.132 0.000 1.007 76 E CA 0.671 57.034 56.400 -0.062 0.000 0.845 76 E CB -0.599 29.118 29.700 0.027 0.000 0.766 76 E HN 0.380 nan 8.360 nan 0.000 0.507 77 I N 0.729 121.092 120.570 -0.345 0.000 2.179 77 I HA -0.292 3.862 4.170 -0.027 0.000 0.242 77 I C 2.359 178.181 176.117 -0.493 0.000 1.088 77 I CA 1.024 61.895 61.300 -0.715 0.000 1.357 77 I CB -0.241 37.178 38.000 -0.968 0.000 1.051 77 I HN 0.077 nan 8.210 nan 0.000 0.409 78 L N 0.238 121.239 121.223 -0.371 0.000 2.093 78 L HA -0.176 4.148 4.340 -0.027 0.000 0.208 78 L C 2.237 178.986 176.870 -0.201 0.000 1.085 78 L CA 1.045 55.703 54.840 -0.302 0.000 0.755 78 L CB -0.834 41.077 42.059 -0.247 0.000 0.904 78 L HN 0.338 nan 8.230 nan 0.000 0.435 79 N N -0.235 118.387 118.700 -0.130 0.000 2.120 79 N HA -0.231 4.493 4.740 -0.027 0.000 0.188 79 N C 1.774 177.268 175.510 -0.027 0.000 1.024 79 N CA 1.287 54.297 53.050 -0.067 0.000 0.852 79 N CB -0.447 38.021 38.487 -0.032 0.000 1.003 79 N HN 0.337 nan 8.380 nan 0.000 0.424 80 Y N 1.545 121.789 120.300 -0.093 0.000 2.181 80 Y HA -0.078 4.456 4.550 -0.027 0.000 0.288 80 Y C 2.180 178.035 175.900 -0.075 0.000 1.146 80 Y CA 1.333 59.441 58.100 0.014 0.000 1.164 80 Y CB -0.211 38.374 38.460 0.209 0.000 0.982 80 Y HN -0.047 nan 8.280 nan 0.000 0.515 81 I N -0.229 120.251 120.570 -0.150 0.000 2.493 81 I HA -0.330 3.823 4.170 -0.027 0.000 0.254 81 I C 2.071 177.985 176.117 -0.338 0.000 1.160 81 I CA 1.278 62.145 61.300 -0.722 0.000 1.445 81 I CB -0.263 37.169 38.000 -0.947 0.000 1.086 81 I HN 0.331 nan 8.210 nan 0.000 0.433 82 M N -0.057 119.437 119.600 -0.177 0.000 2.558 82 M HA 0.009 4.473 4.480 -0.027 0.000 0.255 82 M C 1.273 177.543 176.300 -0.050 0.000 1.113 82 M CA 0.220 55.470 55.300 -0.083 0.000 1.097 82 M CB -0.178 32.376 32.600 -0.076 0.000 1.426 82 M HN 0.271 nan 8.290 nan 0.000 0.488 83 S N -0.141 115.510 115.700 -0.083 0.000 2.655 83 S HA 0.197 4.651 4.470 -0.027 0.000 0.265 83 S C 0.691 175.254 174.600 -0.061 0.000 1.240 83 S CA -0.626 57.513 58.200 -0.101 0.000 0.986 83 S CB 0.830 63.910 63.200 -0.200 0.000 0.985 83 S HN 0.165 nan 8.310 nan 0.000 0.562 84 N N 0.829 119.488 118.700 -0.069 0.000 2.396 84 N HA 0.026 4.750 4.740 -0.027 0.000 0.180 84 N C 1.540 177.015 175.510 -0.059 0.000 1.028 84 N CA 0.951 53.976 53.050 -0.041 0.000 0.893 84 N CB -0.548 37.917 38.487 -0.038 0.000 0.967 84 N HN 0.589 nan 8.380 nan 0.000 0.440 85 S N -0.235 115.372 115.700 -0.156 0.000 2.474 85 S HA -0.015 4.438 4.470 -0.027 0.000 0.235 85 S C 0.356 174.918 174.600 -0.063 0.000 0.997 85 S CA 0.123 58.212 58.200 -0.184 0.000 0.949 85 S CB -0.167 62.777 63.200 -0.427 0.000 0.766 85 S HN 0.294 nan 8.310 nan 0.000 0.517 86 F N 3.400 123.244 119.950 -0.177 0.000 2.420 86 F HA 0.399 4.910 4.527 -0.027 0.000 0.352 86 F C 0.191 176.019 175.800 0.047 0.000 1.108 86 F CA -1.498 56.522 58.000 0.035 0.000 1.162 86 F CB 0.409 39.461 39.000 0.086 0.000 1.118 86 F HN -0.103 nan 8.300 nan 0.000 0.510 87 N N 4.854 123.234 118.700 -0.532 0.000 2.442 87 N HA -0.006 4.717 4.740 -0.027 0.000 0.265 87 N C 0.581 175.794 175.510 -0.494 0.000 1.138 87 N CA 0.172 52.973 53.050 -0.414 0.000 0.956 87 N CB 0.482 38.762 38.487 -0.345 0.000 1.067 87 N HN 0.619 nan 8.380 nan 0.000 0.474 88 D N 2.463 122.786 120.400 -0.128 0.000 2.350 88 D HA -0.097 4.526 4.640 -0.027 0.000 0.216 88 D C 0.351 176.657 176.300 0.010 0.000 0.968 88 D CA 0.909 54.936 54.000 0.045 0.000 0.894 88 D CB 0.455 41.298 40.800 0.072 0.000 0.909 88 D HN 0.718 nan 8.370 nan 0.000 0.520 89 E N 0.222 120.377 120.200 -0.075 0.000 2.478 89 E HA 0.010 4.344 4.350 -0.027 0.000 0.194 89 E C 0.219 176.790 176.600 -0.048 0.000 1.045 89 E CA 0.141 56.510 56.400 -0.053 0.000 0.868 89 E CB 0.273 29.938 29.700 -0.059 0.000 0.885 89 E HN 0.025 nan 8.360 nan 0.000 0.505 90 T N 2.105 116.603 114.554 -0.092 0.000 2.799 90 T HA 0.082 4.416 4.350 -0.027 0.000 0.296 90 T C 0.890 175.735 174.700 0.243 0.000 0.947 90 T CA 0.134 62.237 62.100 0.005 0.000 1.141 90 T CB 0.750 69.493 68.868 -0.209 0.000 0.891 90 T HN -0.091 nan 8.240 nan 0.000 0.533 91 K N 1.960 122.462 120.400 0.169 0.000 2.402 91 K HA 0.249 4.553 4.320 -0.027 0.000 0.204 91 K C -0.127 176.605 176.600 0.221 0.000 1.056 91 K CA 0.069 56.405 56.287 0.082 0.000 1.069 91 K CB 1.051 33.503 32.500 -0.080 0.000 0.888 91 K HN 0.370 nan 8.250 nan 0.000 0.546 92 V N 3.010 123.089 119.914 0.274 0.000 2.495 92 V HA 0.409 4.513 4.120 -0.027 0.000 0.298 92 V C -0.438 175.825 176.094 0.282 0.000 1.031 92 V CA -0.836 61.594 62.300 0.216 0.000 0.871 92 V CB 2.305 34.210 31.823 0.136 0.000 0.988 92 V HN -0.031 nan 8.190 nan 0.000 0.432 93 I N 4.124 124.813 120.570 0.198 0.000 2.355 93 I HA 0.506 4.660 4.170 -0.027 0.000 0.288 93 I C 0.736 176.933 176.117 0.132 0.000 0.999 93 I CA -0.011 61.399 61.300 0.184 0.000 1.163 93 I CB 1.353 39.371 38.000 0.030 0.000 1.316 93 I HN 0.713 nan 8.210 nan 0.000 0.454 94 G N 7.025 115.928 108.800 0.171 0.000 2.367 94 G HA2 0.750 4.693 3.960 -0.027 0.000 0.314 94 G HA3 0.750 4.693 3.960 -0.027 0.000 0.314 94 G C -0.611 174.382 174.900 0.156 0.000 1.130 94 G CA -0.377 44.790 45.100 0.111 0.000 0.864 94 G HN 0.510 nan 8.290 nan 0.000 0.486 95 I N 1.536 122.176 120.570 0.116 0.000 2.497 95 I HA 0.210 4.363 4.170 -0.027 0.000 0.284 95 I C -1.269 174.916 176.117 0.112 0.000 1.060 95 I CA -0.711 60.682 61.300 0.156 0.000 1.071 95 I CB 2.255 40.337 38.000 0.136 0.000 1.216 95 I HN 0.354 nan 8.210 nan 0.000 0.442 96 D N 5.245 125.703 120.400 0.096 0.000 2.268 96 D HA 0.278 4.902 4.640 -0.027 0.000 0.249 96 D C 0.149 176.454 176.300 0.008 0.000 1.008 96 D CA 0.307 54.327 54.000 0.034 0.000 0.939 96 D CB 1.161 41.968 40.800 0.010 0.000 1.170 96 D HN 0.406 nan 8.370 nan 0.000 0.468 97 E N 0.823 120.988 120.200 -0.059 0.000 2.328 97 E HA -0.171 4.163 4.350 -0.027 0.000 0.233 97 E C 1.007 177.470 176.600 -0.228 0.000 1.219 97 E CA 0.225 56.528 56.400 -0.162 0.000 0.717 97 E CB -1.645 28.050 29.700 -0.008 0.000 1.210 97 E HN 0.317 nan 8.360 nan 0.000 0.381 98 V N 1.109 120.952 119.914 -0.118 0.000 2.720 98 V HA -0.292 3.811 4.120 -0.027 0.000 0.256 98 V C 2.676 178.704 176.094 -0.109 0.000 1.082 98 V CA 2.530 64.846 62.300 0.026 0.000 1.101 98 V CB -0.160 31.713 31.823 0.084 0.000 0.693 98 V HN 0.488 nan 8.190 nan 0.000 0.479 99 Q N -1.010 118.527 119.800 -0.438 0.000 2.364 99 Q HA -0.193 4.131 4.340 -0.027 0.000 0.209 99 Q C 1.696 177.355 176.000 -0.569 0.000 0.977 99 Q CA 1.750 57.179 55.803 -0.623 0.000 0.885 99 Q CB -0.707 27.273 28.738 -1.265 0.000 0.941 99 Q HN 0.620 nan 8.270 nan 0.000 0.464 100 F N -0.008 119.748 119.950 -0.324 0.000 2.780 100 F HA 0.248 4.759 4.527 -0.027 0.000 0.299 100 F C 0.671 176.351 175.800 -0.200 0.000 1.146 100 F CA -0.738 57.113 58.000 -0.248 0.000 1.428 100 F CB -0.260 38.562 39.000 -0.297 0.000 1.115 100 F HN -0.145 nan 8.300 nan 0.000 0.583 101 F N 1.232 121.219 119.950 0.061 0.000 2.435 101 F HA 0.201 4.711 4.527 -0.028 0.000 0.316 101 F C 1.084 176.904 175.800 0.033 0.000 1.220 101 F CA -1.178 56.839 58.000 0.027 0.000 1.241 101 F CB 0.129 39.110 39.000 -0.031 0.000 1.234 101 F HN -0.038 nan 8.300 nan 0.000 0.569 102 D N -0.715 119.843 120.400 0.263 0.000 2.539 102 D HA 0.099 4.722 4.640 -0.027 0.000 0.280 102 D C 0.669 177.023 176.300 0.089 0.000 1.208 102 D CA -0.357 53.731 54.000 0.146 0.000 1.088 102 D CB -0.292 40.572 40.800 0.108 0.000 1.149 102 D HN 0.476 nan 8.370 nan 0.000 0.596 103 D N -1.142 119.290 120.400 0.054 0.000 2.228 103 D HA -0.186 4.438 4.640 -0.027 0.000 0.203 103 D C 1.760 178.042 176.300 -0.031 0.000 0.988 103 D CA 1.136 55.149 54.000 0.021 0.000 0.864 103 D CB 0.064 40.881 40.800 0.028 0.000 0.928 103 D HN 0.311 nan 8.370 nan 0.000 0.469 104 R N -0.477 119.997 120.500 -0.043 0.000 2.249 104 R HA -0.108 4.216 4.340 -0.027 0.000 0.230 104 R C 2.105 178.285 176.300 -0.199 0.000 1.121 104 R CA 0.608 56.647 56.100 -0.103 0.000 0.997 104 R CB -0.319 29.931 30.300 -0.084 0.000 0.867 104 R HN 0.303 nan 8.270 nan 0.000 0.465 105 I N 0.248 120.677 120.570 -0.235 0.000 2.394 105 I HA -0.276 3.878 4.170 -0.027 0.000 0.251 105 I C 1.797 177.730 176.117 -0.306 0.000 1.136 105 I CA 1.181 62.252 61.300 -0.381 0.000 1.425 105 I CB -0.100 37.637 38.000 -0.439 0.000 1.079 105 I HN 0.166 nan 8.210 nan 0.000 0.425 106 C N 0.159 119.324 119.300 -0.226 0.000 2.436 106 C HA -0.187 4.257 4.460 -0.027 0.000 0.277 106 C C 2.700 177.457 174.990 -0.388 0.000 1.241 106 C CA 1.304 60.161 59.018 -0.269 0.000 1.721 106 C CB -1.212 26.438 27.740 -0.150 0.000 2.043 106 C HN 0.595 nan 8.230 nan 0.000 0.472 107 E N 0.665 120.678 120.200 -0.312 0.000 2.085 107 E HA -0.190 4.144 4.350 -0.027 0.000 0.194 107 E C 2.048 178.487 176.600 -0.269 0.000 0.994 107 E CA 1.537 57.766 56.400 -0.285 0.000 0.801 107 E CB 0.002 29.581 29.700 -0.201 0.000 0.743 107 E HN 0.426 nan 8.360 nan 0.000 0.453 108 V N 1.281 121.027 119.914 -0.282 0.000 2.255 108 V HA -0.326 3.777 4.120 -0.027 0.000 0.247 108 V C 2.479 178.394 176.094 -0.299 0.000 1.051 108 V CA 2.045 64.162 62.300 -0.305 0.000 1.018 108 V CB -0.959 30.635 31.823 -0.380 0.000 0.641 108 V HN 0.487 nan 8.190 nan 0.000 0.445 109 A N 0.181 122.819 122.820 -0.303 0.000 1.908 109 A HA -0.261 4.043 4.320 -0.027 0.000 0.218 109 A C 2.085 179.551 177.584 -0.197 0.000 1.181 109 A CA 2.171 54.059 52.037 -0.249 0.000 0.627 109 A CB -0.748 18.111 19.000 -0.234 0.000 0.818 109 A HN 0.608 nan 8.150 nan 0.000 0.445 110 N N 0.120 118.675 118.700 -0.241 0.000 2.043 110 N HA -0.123 4.600 4.740 -0.027 0.000 0.193 110 N C 1.692 177.127 175.510 -0.126 0.000 1.037 110 N CA 1.701 54.632 53.050 -0.199 0.000 0.851 110 N CB -0.492 37.802 38.487 -0.321 0.000 1.027 110 N HN 0.567 nan 8.380 nan 0.000 0.422 111 I N 1.151 121.633 120.570 -0.146 0.000 2.208 111 I HA -0.248 3.906 4.170 -0.027 0.000 0.245 111 I C 2.172 178.257 176.117 -0.053 0.000 1.097 111 I CA 0.737 61.978 61.300 -0.099 0.000 1.363 111 I CB -0.199 37.727 38.000 -0.123 0.000 1.051 111 I HN 0.090 nan 8.210 nan 0.000 0.413 112 L N 0.379 121.543 121.223 -0.098 0.000 1.989 112 L HA -0.256 4.068 4.340 -0.027 0.000 0.211 112 L C 2.885 179.830 176.870 0.125 0.000 1.071 112 L CA 1.632 56.450 54.840 -0.038 0.000 0.749 112 L CB -0.820 41.104 42.059 -0.226 0.000 0.890 112 L HN 0.263 nan 8.230 nan 0.000 0.431 113 A N -0.081 122.760 122.820 0.034 0.000 1.908 113 A HA -0.243 4.061 4.320 -0.027 0.000 0.218 113 A C 2.083 179.710 177.584 0.071 0.000 1.181 113 A CA 1.860 53.931 52.037 0.057 0.000 0.627 113 A CB -0.537 18.492 19.000 0.050 0.000 0.818 113 A HN 0.494 nan 8.150 nan 0.000 0.445 114 E N -0.504 119.723 120.200 0.045 0.000 2.338 114 E HA -0.135 4.199 4.350 -0.027 0.000 0.197 114 E C 0.621 177.249 176.600 0.047 0.000 1.007 114 E CA 1.104 57.527 56.400 0.040 0.000 0.849 114 E CB -0.165 29.542 29.700 0.012 0.000 0.774 114 E HN 0.730 nan 8.360 nan 0.000 0.506 115 N N -1.162 117.585 118.700 0.078 0.000 2.238 115 N HA 0.149 4.873 4.740 -0.027 0.000 0.222 115 N C 0.352 175.866 175.510 0.006 0.000 1.133 115 N CA 0.379 53.476 53.050 0.079 0.000 0.854 115 N CB 1.663 40.233 38.487 0.138 0.000 1.041 115 N HN 0.169 nan 8.380 nan 0.000 0.510 116 G N -0.260 108.532 108.800 -0.014 0.000 2.179 116 G HA2 -0.249 3.695 3.960 -0.027 0.000 0.220 116 G HA3 -0.249 3.695 3.960 -0.027 0.000 0.220 116 G C -0.136 174.613 174.900 -0.252 0.000 0.990 116 G CA -0.572 44.445 45.100 -0.138 0.000 0.646 116 G HN 0.202 nan 8.290 nan 0.000 0.517 117 F N 0.718 120.620 119.950 -0.081 0.000 2.384 117 F HA 0.568 5.079 4.527 -0.028 0.000 0.338 117 F C 0.948 176.579 175.800 -0.281 0.000 1.103 117 F CA -0.691 57.232 58.000 -0.128 0.000 1.157 117 F CB 1.661 40.612 39.000 -0.082 0.000 1.167 117 F HN -0.050 nan 8.300 nan 0.000 0.529 118 V N 4.275 124.053 119.914 -0.226 0.000 2.406 118 V HA 0.266 4.370 4.120 -0.027 0.000 0.272 118 V C -0.274 175.674 176.094 -0.244 0.000 1.043 118 V CA -0.646 61.297 62.300 -0.597 0.000 0.915 118 V CB 1.093 32.393 31.823 -0.873 0.000 0.988 118 V HN 0.458 nan 8.190 nan 0.000 0.466 119 V N 6.975 126.754 119.914 -0.225 0.000 2.347 119 V HA 0.475 4.579 4.120 -0.027 0.000 0.280 119 V C -0.088 175.979 176.094 -0.045 0.000 1.021 119 V CA -0.361 61.885 62.300 -0.090 0.000 0.847 119 V CB 1.404 33.175 31.823 -0.086 0.000 0.990 119 V HN 0.666 nan 8.190 nan 0.000 0.444 120 I N 6.390 126.957 120.570 -0.005 0.000 2.328 120 I HA 0.495 4.649 4.170 -0.027 0.000 0.287 120 I C -0.477 175.674 176.117 0.056 0.000 1.012 120 I CA -0.192 61.130 61.300 0.037 0.000 1.195 120 I CB 1.202 39.213 38.000 0.018 0.000 1.350 120 I HN 0.427 nan 8.210 nan 0.000 0.464 121 I N 4.776 125.408 120.570 0.104 0.000 2.404 121 I HA 0.361 4.514 4.170 -0.027 0.000 0.293 121 I C 0.047 176.289 176.117 0.209 0.000 0.992 121 I CA -0.345 61.037 61.300 0.136 0.000 1.149 121 I CB 2.063 40.115 38.000 0.086 0.000 1.315 121 I HN 0.472 nan 8.210 nan 0.000 0.446 122 S N 3.666 119.443 115.700 0.128 0.000 2.513 122 S HA 0.943 5.396 4.470 -0.027 0.000 0.299 122 S C -0.512 174.112 174.600 0.040 0.000 1.087 122 S CA -0.390 57.838 58.200 0.048 0.000 1.012 122 S CB 1.716 64.902 63.200 -0.023 0.000 1.044 122 S HN 0.954 nan 8.310 nan 0.000 0.485 123 G N 2.503 111.283 108.800 -0.033 0.000 2.489 123 G HA2 0.379 4.323 3.960 -0.027 0.000 0.291 123 G HA3 0.379 4.323 3.960 -0.027 0.000 0.291 123 G C -1.850 172.941 174.900 -0.182 0.000 1.487 123 G CA -0.938 44.092 45.100 -0.118 0.000 0.795 123 G HN 0.775 nan 8.290 nan 0.000 0.513 124 L N 1.480 122.544 121.223 -0.265 0.000 2.410 124 L HA 0.184 4.508 4.340 -0.027 0.000 0.273 124 L C 1.428 178.282 176.870 -0.026 0.000 1.152 124 L CA -0.570 54.171 54.840 -0.165 0.000 0.855 124 L CB 0.918 42.878 42.059 -0.165 0.000 1.129 124 L HN 0.851 nan 8.230 nan 0.000 0.463 125 D N 1.897 122.317 120.400 0.032 0.000 2.194 125 D HA -0.062 4.562 4.640 -0.027 0.000 0.204 125 D C 0.188 176.596 176.300 0.179 0.000 0.964 125 D CA 0.936 55.037 54.000 0.169 0.000 0.846 125 D CB 0.300 41.244 40.800 0.240 0.000 0.962 125 D HN 0.369 nan 8.370 nan 0.000 0.490 126 K N 0.600 121.065 120.400 0.110 0.000 2.316 126 K HA 0.292 4.595 4.320 -0.027 0.000 0.251 126 K C -0.370 176.281 176.600 0.086 0.000 0.934 126 K CA -0.901 55.406 56.287 0.033 0.000 0.802 126 K CB 1.769 34.179 32.500 -0.151 0.000 1.171 126 K HN 0.022 nan 8.250 nan 0.000 0.426 127 N N 1.033 119.617 118.700 -0.193 0.000 2.366 127 N HA 0.020 4.744 4.740 -0.027 0.000 0.277 127 N C 0.833 176.277 175.510 -0.111 0.000 1.275 127 N CA -0.437 52.344 53.050 -0.449 0.000 0.964 127 N CB -0.036 37.862 38.487 -0.982 0.000 1.167 127 N HN 0.623 nan 8.380 nan 0.000 0.568 128 F N -1.492 118.441 119.950 -0.029 0.000 2.307 128 F HA 0.055 4.565 4.527 -0.027 0.000 0.301 128 F C 1.162 177.098 175.800 0.227 0.000 1.076 128 F CA 0.863 58.973 58.000 0.184 0.000 1.383 128 F CB -0.359 38.773 39.000 0.220 0.000 1.055 128 F HN 0.335 nan 8.300 nan 0.000 0.526 129 K N 0.785 120.693 120.400 -0.819 0.000 2.486 129 K HA 0.230 4.534 4.320 -0.027 0.000 0.194 129 K C 1.600 178.205 176.600 0.008 0.000 1.033 129 K CA 0.594 56.557 56.287 -0.541 0.000 1.004 129 K CB -0.355 31.677 32.500 -0.780 0.000 0.798 129 K HN 0.546 nan 8.250 nan 0.000 0.495 130 G N 1.941 110.735 108.800 -0.011 0.000 2.159 130 G HA2 -0.277 3.666 3.960 -0.027 0.000 0.256 130 G HA3 -0.277 3.666 3.960 -0.027 0.000 0.256 130 G C -0.287 174.560 174.900 -0.088 0.000 0.977 130 G CA 0.150 45.211 45.100 -0.065 0.000 0.652 130 G HN 0.408 nan 8.290 nan 0.000 0.531 131 E N 0.580 120.708 120.200 -0.121 0.000 2.250 131 E HA 0.449 4.782 4.350 -0.027 0.000 0.265 131 E C -2.496 174.058 176.600 -0.077 0.000 1.033 131 E CA -2.257 54.088 56.400 -0.091 0.000 0.888 131 E CB 1.138 30.775 29.700 -0.106 0.000 1.151 131 E HN 0.076 nan 8.360 nan 0.000 0.412 132 P HA -0.069 nan 4.420 nan 0.000 0.265 132 P C -1.035 176.319 177.300 0.090 0.000 1.193 132 P CA 0.529 63.670 63.100 0.068 0.000 0.765 132 P CB 0.162 31.913 31.700 0.086 0.000 0.823 133 F N 3.435 123.393 119.950 0.013 0.000 2.404 133 F HA 0.348 4.859 4.527 -0.027 0.000 0.359 133 F C 1.513 177.312 175.800 -0.002 0.000 1.134 133 F CA 0.375 58.367 58.000 -0.013 0.000 1.160 133 F CB -0.066 38.897 39.000 -0.061 0.000 1.186 133 F HN 0.644 nan 8.300 nan 0.000 0.526 134 G N 6.252 115.287 108.800 0.391 0.000 2.629 134 G HA2 -0.352 3.592 3.960 -0.027 0.000 0.313 134 G HA3 -0.352 3.592 3.960 -0.027 0.000 0.313 134 G C -1.821 173.172 174.900 0.155 0.000 1.217 134 G CA 0.166 45.420 45.100 0.256 0.000 0.994 134 G HN 0.554 nan 8.290 nan 0.000 0.549 135 P HA 0.243 nan 4.420 nan 0.000 0.268 135 P C 1.732 179.057 177.300 0.041 0.000 1.329 135 P CA 0.750 63.893 63.100 0.072 0.000 0.899 135 P CB -0.164 31.567 31.700 0.052 0.000 1.378 136 I N -2.401 118.207 120.570 0.063 0.000 2.493 136 I HA -0.018 4.135 4.170 -0.027 0.000 0.254 136 I C 2.154 178.368 176.117 0.162 0.000 1.160 136 I CA 1.269 62.581 61.300 0.020 0.000 1.445 136 I CB -1.505 36.571 38.000 0.127 0.000 1.086 136 I HN -0.152 nan 8.210 nan 0.000 0.433 137 A N 1.861 124.826 122.820 0.241 0.000 1.865 137 A HA -0.232 4.072 4.320 -0.027 0.000 0.217 137 A C 2.371 180.080 177.584 0.207 0.000 1.191 137 A CA 2.285 54.499 52.037 0.294 0.000 0.623 137 A CB -0.744 18.345 19.000 0.148 0.000 0.826 137 A HN 0.545 nan 8.150 nan 0.000 0.444 138 K N -0.378 120.083 120.400 0.102 0.000 2.097 138 K HA -0.024 4.279 4.320 -0.027 0.000 0.206 138 K C 1.854 178.484 176.600 0.050 0.000 1.049 138 K CA 1.256 57.572 56.287 0.048 0.000 0.933 138 K CB -0.401 32.174 32.500 0.124 0.000 0.717 138 K HN 0.471 nan 8.250 nan 0.000 0.442 139 L N -0.088 121.129 121.223 -0.009 0.000 2.083 139 L HA -0.177 4.147 4.340 -0.027 0.000 0.209 139 L C 2.217 178.969 176.870 -0.197 0.000 1.083 139 L CA 1.122 55.839 54.840 -0.205 0.000 0.752 139 L CB -0.452 41.207 42.059 -0.667 0.000 0.899 139 L HN 0.063 nan 8.230 nan 0.000 0.433 140 F N 0.670 120.575 119.950 -0.076 0.000 2.091 140 F HA -0.312 4.199 4.527 -0.027 0.000 0.299 140 F C 2.971 178.774 175.800 0.005 0.000 1.103 140 F CA 2.154 60.215 58.000 0.100 0.000 1.228 140 F CB -1.061 38.013 39.000 0.123 0.000 0.984 140 F HN 0.241 nan 8.300 nan 0.000 0.477 141 T N -2.543 112.065 114.554 0.090 0.000 2.746 141 T HA -0.258 4.076 4.350 -0.027 0.000 0.267 141 T C 1.760 176.364 174.700 -0.160 0.000 1.039 141 T CA 1.581 63.606 62.100 -0.125 0.000 1.142 141 T CB -0.938 67.722 68.868 -0.347 0.000 0.866 141 T HN 0.267 nan 8.240 nan 0.000 0.444 142 Y N 2.228 122.544 120.300 0.027 0.000 2.475 142 Y HA 0.580 5.114 4.550 -0.028 0.000 0.289 142 Y C 1.879 177.792 175.900 0.021 0.000 1.121 142 Y CA -0.711 57.391 58.100 0.003 0.000 1.257 142 Y CB -0.692 37.742 38.460 -0.043 0.000 1.026 142 Y HN 0.356 nan 8.280 nan 0.000 0.555 143 A N 0.666 123.580 122.820 0.157 0.000 2.488 143 A HA 0.070 4.374 4.320 -0.027 0.000 0.249 143 A C 0.597 178.283 177.584 0.171 0.000 1.083 143 A CA -0.118 52.013 52.037 0.157 0.000 0.768 143 A CB -0.040 19.065 19.000 0.175 0.000 1.017 143 A HN 0.412 nan 8.150 nan 0.000 0.496 144 D N 0.679 121.190 120.400 0.186 0.000 2.117 144 D HA -0.020 4.604 4.640 -0.027 0.000 0.198 144 D C 0.811 177.177 176.300 0.110 0.000 0.982 144 D CA 1.632 55.717 54.000 0.141 0.000 0.828 144 D CB 0.192 41.083 40.800 0.152 0.000 0.967 144 D HN 0.590 nan 8.370 nan 0.000 0.464 145 K N 0.530 121.020 120.400 0.150 0.000 2.426 145 K HA 0.483 4.786 4.320 -0.027 0.000 0.254 145 K C -1.587 175.109 176.600 0.160 0.000 0.936 145 K CA -0.495 55.863 56.287 0.119 0.000 0.801 145 K CB 1.200 33.753 32.500 0.088 0.000 1.139 145 K HN -0.089 nan 8.250 nan 0.000 0.424 146 I N 2.644 123.296 120.570 0.137 0.000 2.474 146 I HA 0.272 4.425 4.170 -0.027 0.000 0.294 146 I C -0.591 175.559 176.117 0.055 0.000 1.005 146 I CA -0.746 60.634 61.300 0.135 0.000 1.113 146 I CB 2.380 40.528 38.000 0.246 0.000 1.289 146 I HN 0.522 nan 8.210 nan 0.000 0.436 147 T N 5.090 119.628 114.554 -0.025 0.000 2.934 147 T HA 0.232 4.566 4.350 -0.027 0.000 0.328 147 T C -0.341 174.302 174.700 -0.096 0.000 1.068 147 T CA -0.678 61.398 62.100 -0.041 0.000 1.018 147 T CB 0.660 69.504 68.868 -0.040 0.000 1.009 147 T HN 0.424 nan 8.240 nan 0.000 0.471 148 K N 4.912 125.290 120.400 -0.037 0.000 2.263 148 K HA 0.417 4.721 4.320 -0.027 0.000 0.282 148 K C -0.270 176.309 176.600 -0.035 0.000 1.089 148 K CA -0.513 55.750 56.287 -0.040 0.000 0.907 148 K CB 0.277 32.796 32.500 0.032 0.000 1.148 148 K HN 0.533 nan 8.250 nan 0.000 0.470 149 L N 3.047 124.235 121.223 -0.058 0.000 2.439 149 L HA 0.289 4.613 4.340 -0.027 0.000 0.261 149 L C 0.744 177.609 176.870 -0.008 0.000 1.153 149 L CA -0.536 54.285 54.840 -0.031 0.000 0.808 149 L CB 1.227 43.262 42.059 -0.041 0.000 1.126 149 L HN 0.695 nan 8.230 nan 0.000 0.460 150 T N -0.988 113.575 114.554 0.013 0.000 2.918 150 T HA 0.786 5.120 4.350 -0.027 0.000 0.286 150 T C -0.189 174.543 174.700 0.054 0.000 1.026 150 T CA -0.719 61.404 62.100 0.037 0.000 1.031 150 T CB 2.067 70.962 68.868 0.044 0.000 1.046 150 T HN 0.685 nan 8.240 nan 0.000 0.479 151 A N 2.223 125.093 122.820 0.083 0.000 2.420 151 A HA 0.825 5.128 4.320 -0.027 0.000 0.291 151 A C -0.255 177.390 177.584 0.101 0.000 1.228 151 A CA -1.053 51.052 52.037 0.112 0.000 0.933 151 A CB 0.460 19.566 19.000 0.176 0.000 1.428 151 A HN 0.812 nan 8.150 nan 0.000 0.493 152 I N 0.255 120.885 120.570 0.100 0.000 2.404 152 I HA 0.227 4.380 4.170 -0.027 0.000 0.293 152 I C 0.203 176.372 176.117 0.085 0.000 0.992 152 I CA -0.417 60.929 61.300 0.078 0.000 1.149 152 I CB 0.699 38.729 38.000 0.050 0.000 1.315 152 I HN 0.642 nan 8.210 nan 0.000 0.446 153 C N 6.651 126.007 119.300 0.094 0.000 2.638 153 C HA -0.008 4.436 4.460 -0.027 0.000 0.410 153 C C 2.092 177.112 174.990 0.050 0.000 1.404 153 C CA -0.072 59.009 59.018 0.104 0.000 1.651 153 C CB -1.123 26.704 27.740 0.145 0.000 2.495 153 C HN 0.916 nan 8.230 nan 0.000 0.606 154 N N 2.192 120.916 118.700 0.040 0.000 2.364 154 N HA -0.104 4.620 4.740 -0.027 0.000 0.183 154 N C 1.394 176.879 175.510 -0.040 0.000 1.022 154 N CA 1.200 54.246 53.050 -0.007 0.000 0.883 154 N CB 0.199 38.685 38.487 -0.002 0.000 0.965 154 N HN 0.766 nan 8.380 nan 0.000 0.438 155 E N -0.389 119.760 120.200 -0.085 0.000 2.162 155 E HA -0.004 4.330 4.350 -0.027 0.000 0.193 155 E C 1.892 178.390 176.600 -0.171 0.000 0.953 155 E CA 0.687 56.964 56.400 -0.206 0.000 0.849 155 E CB -0.015 29.389 29.700 -0.494 0.000 0.810 155 E HN 0.576 nan 8.360 nan 0.000 0.470 156 C N -2.106 117.141 119.300 -0.089 0.000 3.580 156 C HA 0.650 5.094 4.460 -0.027 0.000 0.337 156 C C 1.683 176.704 174.990 0.051 0.000 1.412 156 C CA 0.536 59.570 59.018 0.027 0.000 1.797 156 C CB 0.395 28.247 27.740 0.187 0.000 2.470 156 C HN 0.443 nan 8.230 nan 0.000 0.691 157 G N 1.311 110.140 108.800 0.048 0.000 2.179 157 G HA2 0.085 4.029 3.960 -0.027 0.000 0.260 157 G HA3 0.085 4.029 3.960 -0.027 0.000 0.260 157 G C 0.393 175.329 174.900 0.061 0.000 0.977 157 G CA 0.415 45.543 45.100 0.046 0.000 0.641 157 G HN 1.532 nan 8.290 nan 0.000 0.533 158 A N -0.025 122.846 122.820 0.084 0.000 2.327 158 A HA 0.597 4.900 4.320 -0.027 0.000 0.255 158 A C 0.596 178.232 177.584 0.086 0.000 1.099 158 A CA 0.194 52.281 52.037 0.082 0.000 0.801 158 A CB 0.207 19.264 19.000 0.095 0.000 1.062 158 A HN 0.550 nan 8.150 nan 0.000 0.496 159 E N -0.022 120.223 120.200 0.075 0.000 2.480 159 E HA 0.271 4.605 4.350 -0.027 0.000 0.258 159 E C 0.052 176.715 176.600 0.105 0.000 0.984 159 E CA 0.374 56.820 56.400 0.077 0.000 0.930 159 E CB 0.368 30.105 29.700 0.062 0.000 0.936 159 E HN 0.657 nan 8.360 nan 0.000 0.466 160 A N 2.722 125.612 122.820 0.115 0.000 2.292 160 A HA 0.335 4.638 4.320 -0.027 0.000 0.319 160 A C 0.778 178.449 177.584 0.145 0.000 1.206 160 A CA -0.540 51.588 52.037 0.152 0.000 0.835 160 A CB 0.719 19.819 19.000 0.166 0.000 1.164 160 A HN 0.705 nan 8.150 nan 0.000 0.505 161 T N -1.050 113.623 114.554 0.199 0.000 2.975 161 T HA 0.311 4.645 4.350 -0.027 0.000 0.257 161 T C 0.249 174.974 174.700 0.042 0.000 1.003 161 T CA 0.403 62.588 62.100 0.141 0.000 0.932 161 T CB -0.235 68.746 68.868 0.187 0.000 1.087 161 T HN 0.652 nan 8.240 nan 0.000 0.512 162 H N 0.684 119.759 119.070 0.008 0.000 2.747 162 H HA 0.760 5.300 4.556 -0.027 0.000 0.371 162 H C -0.866 174.504 175.328 0.071 0.000 1.161 162 H CA -0.697 55.312 56.048 -0.066 0.000 1.167 162 H CB 2.014 31.621 29.762 -0.259 0.000 1.732 162 H HN 0.018 nan 8.280 nan 0.000 0.544 163 S N 1.666 117.484 115.700 0.197 0.000 2.437 163 S HA 0.370 4.824 4.470 -0.027 0.000 0.305 163 S C -0.892 174.014 174.600 0.509 0.000 1.109 163 S CA -0.635 57.757 58.200 0.321 0.000 1.099 163 S CB 0.677 64.004 63.200 0.211 0.000 1.004 163 S HN 0.371 nan 8.310 nan 0.000 0.475 164 L N 4.050 125.603 121.223 0.551 0.000 2.305 164 L HA 0.543 4.867 4.340 -0.027 0.000 0.284 164 L C -0.092 177.053 176.870 0.460 0.000 1.013 164 L CA -0.391 54.760 54.840 0.519 0.000 0.819 164 L CB 1.018 43.314 42.059 0.394 0.000 1.227 164 L HN 0.591 nan 8.230 nan 0.000 0.417 165 R N 4.707 125.429 120.500 0.371 0.000 2.312 165 R HA 0.484 4.808 4.340 -0.027 0.000 0.311 165 R C -1.051 175.289 176.300 0.066 0.000 1.004 165 R CA -0.521 55.608 56.100 0.047 0.000 0.902 165 R CB 0.718 30.913 30.300 -0.174 0.000 1.073 165 R HN 0.643 nan 8.270 nan 0.000 0.457 166 K N 5.234 125.643 120.400 0.015 0.000 2.397 166 K HA 0.413 4.717 4.320 -0.027 0.000 0.253 166 K C -0.894 175.711 176.600 0.008 0.000 0.932 166 K CA -0.875 55.430 56.287 0.029 0.000 0.795 166 K CB 1.922 34.448 32.500 0.043 0.000 1.159 166 K HN 0.389 nan 8.250 nan 0.000 0.424 167 I N 3.062 123.622 120.570 -0.017 0.000 2.354 167 I HA 0.141 4.295 4.170 -0.027 0.000 0.286 167 I C -0.052 176.065 176.117 -0.001 0.000 1.007 167 I CA -0.266 61.035 61.300 0.003 0.000 1.167 167 I CB 0.850 38.814 38.000 -0.059 0.000 1.320 167 I HN 0.751 nan 8.210 nan 0.000 0.458 168 D N 5.398 125.809 120.400 0.020 0.000 2.800 168 D HA -0.189 4.435 4.640 -0.027 0.000 0.232 168 D C 1.312 177.595 176.300 -0.028 0.000 1.137 168 D CA 1.460 55.459 54.000 -0.002 0.000 0.718 168 D CB -0.732 40.065 40.800 -0.004 0.000 1.084 168 D HN 1.134 nan 8.370 nan 0.000 0.432 169 G N -0.178 108.599 108.800 -0.038 0.000 2.253 169 G HA2 -0.378 3.566 3.960 -0.027 0.000 0.251 169 G HA3 -0.378 3.566 3.960 -0.027 0.000 0.251 169 G C 0.413 175.224 174.900 -0.148 0.000 0.998 169 G CA 0.764 45.818 45.100 -0.076 0.000 0.621 169 G HN 0.545 nan 8.290 nan 0.000 0.524 170 K N 1.190 121.520 120.400 -0.117 0.000 2.234 170 K HA 0.491 4.795 4.320 -0.027 0.000 0.282 170 K C 0.396 176.932 176.600 -0.108 0.000 1.039 170 K CA -0.612 55.590 56.287 -0.142 0.000 0.928 170 K CB 0.149 32.612 32.500 -0.062 0.000 1.039 170 K HN 0.517 nan 8.250 nan 0.000 0.470 171 H N 1.197 120.273 119.070 0.010 0.000 2.897 171 H HA 0.066 4.606 4.556 -0.027 0.000 0.347 171 H C 0.156 175.498 175.328 0.023 0.000 1.068 171 H CA -0.022 56.036 56.048 0.017 0.000 1.426 171 H CB 0.857 30.625 29.762 0.009 0.000 1.410 171 H HN 0.685 nan 8.280 nan 0.000 0.597 172 A N 3.089 126.009 122.820 0.167 0.000 2.462 172 A HA 0.027 4.331 4.320 -0.027 0.000 0.243 172 A C 0.185 177.899 177.584 0.216 0.000 1.076 172 A CA -0.394 51.700 52.037 0.096 0.000 0.773 172 A CB 0.095 19.053 19.000 -0.070 0.000 1.010 172 A HN 0.886 nan 8.150 nan 0.000 0.493 173 D N 0.074 120.576 120.400 0.170 0.000 2.339 173 D HA 0.170 4.794 4.640 -0.027 0.000 0.245 173 D C 0.941 177.426 176.300 0.308 0.000 1.115 173 D CA -0.028 54.091 54.000 0.199 0.000 0.917 173 D CB 0.267 41.144 40.800 0.129 0.000 1.192 173 D HN 0.522 nan 8.370 nan 0.000 0.428 174 Y N 2.655 123.027 120.300 0.120 0.000 2.151 174 Y HA -0.243 4.291 4.550 -0.027 0.000 0.284 174 Y C 1.205 177.163 175.900 0.098 0.000 1.166 174 Y CA 1.958 60.088 58.100 0.050 0.000 1.163 174 Y CB -0.195 38.246 38.460 -0.031 0.000 0.974 174 Y HN 0.527 nan 8.280 nan 0.000 0.511 175 N N 0.217 119.018 118.700 0.168 0.000 2.383 175 N HA -0.027 4.697 4.740 -0.027 0.000 0.192 175 N C -0.528 175.036 175.510 0.090 0.000 1.141 175 N CA 0.030 53.133 53.050 0.088 0.000 0.851 175 N CB 0.004 38.568 38.487 0.130 0.000 0.976 175 N HN 0.259 nan 8.380 nan 0.000 0.465 176 D N 1.123 121.628 120.400 0.175 0.000 2.361 176 D HA 0.004 4.628 4.640 -0.027 0.000 0.239 176 D C -0.066 176.292 176.300 0.096 0.000 1.200 176 D CA 0.174 54.218 54.000 0.074 0.000 0.915 176 D CB 0.421 41.153 40.800 -0.114 0.000 1.170 176 D HN 0.070 nan 8.370 nan 0.000 0.444 177 D N 0.951 121.322 120.400 -0.047 0.000 2.488 177 D HA -0.053 4.571 4.640 -0.027 0.000 0.238 177 D C 1.554 177.895 176.300 0.068 0.000 1.138 177 D CA -0.133 53.860 54.000 -0.012 0.000 0.873 177 D CB 0.730 41.488 40.800 -0.069 0.000 1.183 177 D HN 0.176 nan 8.370 nan 0.000 0.458 178 I N 1.303 121.961 120.570 0.147 0.000 2.163 178 I HA -0.153 4.001 4.170 -0.027 0.000 0.240 178 I C 1.101 177.338 176.117 0.200 0.000 1.081 178 I CA 0.933 62.340 61.300 0.178 0.000 1.353 178 I CB -0.443 37.585 38.000 0.047 0.000 1.054 178 I HN 0.118 nan 8.210 nan 0.000 0.407 179 V N 2.800 122.833 119.914 0.199 0.000 2.408 179 V HA 0.175 4.278 4.120 -0.027 0.000 0.267 179 V C 0.239 176.397 176.094 0.106 0.000 1.047 179 V CA -0.299 62.149 62.300 0.246 0.000 0.937 179 V CB 0.686 32.602 31.823 0.156 0.000 0.999 179 V HN 0.296 nan 8.190 nan 0.000 0.472 180 K N 5.669 126.164 120.400 0.158 0.000 2.716 180 K HA 0.420 4.724 4.320 -0.027 0.000 0.249 180 K C -1.084 175.643 176.600 0.211 0.000 1.004 180 K CA -0.666 55.649 56.287 0.047 0.000 0.968 180 K CB 0.943 33.355 32.500 -0.147 0.000 1.214 180 K HN 0.439 nan 8.250 nan 0.000 0.476 181 I N 3.109 123.762 120.570 0.138 0.000 2.588 181 I HA 0.475 4.629 4.170 -0.027 0.000 0.283 181 I C 0.949 177.278 176.117 0.353 0.000 1.119 181 I CA 0.463 61.880 61.300 0.194 0.000 1.419 181 I CB 0.467 38.504 38.000 0.060 0.000 1.394 181 I HN 0.886 nan 8.210 nan 0.000 0.562 182 G N 4.550 113.601 108.800 0.418 0.000 2.320 182 G HA2 0.308 4.252 3.960 -0.027 0.000 0.297 182 G HA3 0.308 4.252 3.960 -0.027 0.000 0.297 182 G C -1.109 174.059 174.900 0.446 0.000 1.344 182 G CA -0.206 45.196 45.100 0.505 0.000 0.851 182 G HN 0.736 nan 8.290 nan 0.000 0.567 183 C N -1.493 118.009 119.300 0.338 0.000 3.178 183 C HA 0.538 4.981 4.460 -0.027 0.000 0.099 183 C C 2.261 177.528 174.990 0.461 0.000 2.497 183 C CA 0.439 59.664 59.018 0.346 0.000 1.927 183 C CB 0.194 28.075 27.740 0.235 0.000 3.085 183 C HN 0.882 nan 8.230 nan 0.000 0.376 184 Q N 0.648 120.669 119.800 0.369 0.000 2.226 184 Q HA -0.158 4.166 4.340 -0.027 0.000 0.204 184 Q C 1.912 177.946 176.000 0.056 0.000 0.975 184 Q CA 1.706 57.650 55.803 0.234 0.000 0.866 184 Q CB -0.178 28.589 28.738 0.048 0.000 0.915 184 Q HN 0.720 nan 8.270 nan 0.000 0.440 185 E N 0.035 120.169 120.200 -0.110 0.000 2.265 185 E HA -0.181 4.152 4.350 -0.027 0.000 0.196 185 E C 0.749 177.081 176.600 -0.447 0.000 0.996 185 E CA 1.237 57.415 56.400 -0.370 0.000 0.832 185 E CB -0.009 29.318 29.700 -0.621 0.000 0.756 185 E HN 0.394 nan 8.360 nan 0.000 0.491 186 F N -1.141 118.816 119.950 0.012 0.000 2.778 186 F HA 0.320 4.830 4.527 -0.027 0.000 0.314 186 F C 0.193 175.803 175.800 -0.316 0.000 1.073 186 F CA -0.465 57.398 58.000 -0.229 0.000 1.218 186 F CB 0.283 39.023 39.000 -0.433 0.000 1.037 186 F HN -0.194 nan 8.300 nan 0.000 0.594 187 Y N -0.090 120.420 120.300 0.351 0.000 2.499 187 Y HA 0.565 5.099 4.550 -0.026 0.000 0.347 187 Y C 0.243 176.405 175.900 0.436 0.000 0.987 187 Y CA -1.557 56.776 58.100 0.388 0.000 1.044 187 Y CB 1.980 40.672 38.460 0.387 0.000 1.245 187 Y HN -0.153 nan 8.280 nan 0.000 0.461 188 S N 0.778 116.820 115.700 0.570 0.000 2.632 188 S HA 0.944 5.397 4.470 -0.027 0.000 0.289 188 S C -1.080 173.811 174.600 0.484 0.000 1.115 188 S CA -1.004 57.443 58.200 0.412 0.000 0.889 188 S CB 1.800 65.119 63.200 0.198 0.000 1.116 188 S HN 0.893 nan 8.310 nan 0.000 0.486 189 A N 1.056 124.118 122.820 0.403 0.000 2.290 189 A HA 0.801 5.105 4.320 -0.027 0.000 0.310 189 A C 0.041 177.776 177.584 0.252 0.000 1.202 189 A CA -0.555 51.697 52.037 0.358 0.000 0.837 189 A CB 0.189 19.408 19.000 0.365 0.000 1.139 189 A HN 1.887 nan 8.150 nan 0.000 0.509 190 V N -0.166 119.908 119.914 0.266 0.000 3.114 190 V HA 0.686 4.790 4.120 -0.027 0.000 0.308 190 V C 0.348 176.580 176.094 0.230 0.000 1.168 190 V CA -0.936 61.510 62.300 0.243 0.000 1.015 190 V CB 0.463 32.448 31.823 0.270 0.000 1.050 190 V HN 1.512 nan 8.190 nan 0.000 0.433 191 C N 1.841 121.272 119.300 0.218 0.000 2.633 191 C HA 0.510 4.954 4.460 -0.027 0.000 0.345 191 C C 2.048 177.053 174.990 0.025 0.000 1.384 191 C CA 0.173 59.289 59.018 0.164 0.000 2.418 191 C CB 0.231 28.077 27.740 0.176 0.000 2.425 191 C HN 1.213 nan 8.230 nan 0.000 0.705 192 R N -0.020 120.443 120.500 -0.061 0.000 2.096 192 R HA -0.231 4.092 4.340 -0.027 0.000 0.240 192 R C 2.294 178.506 176.300 -0.147 0.000 1.139 192 R CA 2.630 58.564 56.100 -0.276 0.000 0.952 192 R CB -0.872 29.385 30.300 -0.071 0.000 0.854 192 R HN 1.004 nan 8.270 nan 0.000 0.436 193 H N -0.637 118.331 119.070 -0.170 0.000 2.387 193 H HA -0.123 4.417 4.556 -0.027 0.000 0.299 193 H C 0.804 175.943 175.328 -0.315 0.000 1.099 193 H CA 2.328 58.219 56.048 -0.262 0.000 1.315 193 H CB -0.045 29.497 29.762 -0.366 0.000 1.380 193 H HN 0.454 nan 8.280 nan 0.000 0.513 194 H N -1.952 117.089 119.070 -0.048 0.000 2.505 194 H HA 0.130 4.670 4.556 -0.027 0.000 0.289 194 H C -0.325 174.968 175.328 -0.058 0.000 1.052 194 H CA 0.039 56.042 56.048 -0.075 0.000 1.156 194 H CB 0.097 29.887 29.762 0.047 0.000 1.507 194 H HN 0.331 nan 8.280 nan 0.000 0.548 195 H N 1.183 120.172 119.070 -0.135 0.000 2.641 195 H HA 0.325 4.865 4.556 -0.027 0.000 0.295 195 H C -0.571 174.641 175.328 -0.195 0.000 1.070 195 H CA -0.549 55.404 56.048 -0.159 0.000 1.257 195 H CB 0.157 29.754 29.762 -0.275 0.000 1.393 195 H HN 0.047 nan 8.280 nan 0.000 0.464 196 K N 4.284 124.341 120.400 -0.572 0.000 2.292 196 K HA 0.445 4.749 4.320 -0.027 0.000 0.257 196 K C -1.347 174.961 176.600 -0.486 0.000 0.940 196 K CA -1.061 54.945 56.287 -0.468 0.000 0.811 196 K CB 2.051 34.312 32.500 -0.399 0.000 1.120 196 K HN 0.314 nan 8.250 nan 0.000 0.428 197 V N 5.187 124.949 119.914 -0.253 0.000 2.349 197 V HA 0.242 4.346 4.120 -0.027 0.000 0.284 197 V C -2.334 173.758 176.094 -0.004 0.000 1.014 197 V CA -2.136 60.108 62.300 -0.093 0.000 0.826 197 V CB 1.069 32.886 31.823 -0.010 0.000 1.009 197 V HN 0.699 nan 8.190 nan 0.000 0.431 198 P HA 0.124 nan 4.420 nan 0.000 0.264 198 P C 0.496 177.834 177.300 0.064 0.000 1.183 198 P CA 0.442 63.577 63.100 0.058 0.000 0.763 198 P CB 0.188 31.942 31.700 0.089 0.000 0.807 199 N N -0.433 118.277 118.700 0.016 0.000 2.776 199 N HA -0.203 4.521 4.740 -0.027 0.000 0.250 199 N C 0.119 175.523 175.510 -0.177 0.000 1.112 199 N CA 0.657 53.691 53.050 -0.027 0.000 0.733 199 N CB -1.105 37.403 38.487 0.035 0.000 1.097 199 N HN 0.571 nan 8.380 nan 0.000 0.558 200 R N 1.769 122.125 120.500 -0.240 0.000 2.458 200 R HA 0.135 4.459 4.340 -0.027 0.000 0.303 200 R C -2.046 173.866 176.300 -0.647 0.000 1.013 200 R CA -0.503 55.265 56.100 -0.553 0.000 1.026 200 R CB 0.517 30.599 30.300 -0.362 0.000 0.948 200 R HN -0.017 nan 8.270 nan 0.000 0.417 201 P HA 0.146 nan 4.420 nan 0.000 0.279 201 P C -1.511 175.434 177.300 -0.592 0.000 1.252 201 P CA -0.310 62.489 63.100 -0.502 0.000 0.811 201 P CB 0.625 32.095 31.700 -0.383 0.000 1.035 202 Y N 0.319 120.553 120.300 -0.111 0.000 2.335 202 Y HA 0.234 4.768 4.550 -0.027 0.000 0.338 202 Y C 1.220 177.086 175.900 -0.056 0.000 0.977 202 Y CA -0.449 57.608 58.100 -0.071 0.000 1.114 202 Y CB 1.538 39.974 38.460 -0.041 0.000 1.182 202 Y HN 0.078 nan 8.280 nan 0.000 0.463 203 L N 1.512 122.780 121.223 0.076 0.000 2.354 203 L HA 0.102 4.426 4.340 -0.027 0.000 0.212 203 L C 0.240 177.136 176.870 0.043 0.000 1.091 203 L CA 0.473 55.335 54.840 0.036 0.000 0.828 203 L CB -0.390 41.673 42.059 0.006 0.000 0.973 203 L HN 0.530 nan 8.230 nan 0.000 0.461 204 N N -0.691 118.044 118.700 0.059 0.000 2.530 204 N HA 0.072 4.796 4.740 -0.027 0.000 0.277 204 N C 1.278 176.804 175.510 0.027 0.000 1.168 204 N CA 0.485 53.552 53.050 0.028 0.000 0.979 204 N CB 1.175 39.667 38.487 0.008 0.000 1.141 204 N HN 0.031 nan 8.380 nan 0.000 0.459 205 S N 0.348 116.053 115.700 0.009 0.000 2.453 205 S HA -0.127 4.327 4.470 -0.027 0.000 0.231 205 S C 0.909 175.508 174.600 -0.001 0.000 1.005 205 S CA 0.524 58.728 58.200 0.007 0.000 0.949 205 S CB -0.251 62.951 63.200 0.003 0.000 0.774 205 S HN 0.714 nan 8.310 nan 0.000 0.510 206 N N 0.577 119.271 118.700 -0.009 0.000 2.204 206 N HA 0.254 4.978 4.740 -0.027 0.000 0.219 206 N C 0.738 176.246 175.510 -0.005 0.000 1.151 206 N CA 0.138 53.185 53.050 -0.005 0.000 0.867 206 N CB -0.243 38.239 38.487 -0.008 0.000 1.043 206 N HN 0.249 nan 8.380 nan 0.000 0.516 207 S N 1.298 116.969 115.700 -0.050 0.000 2.357 207 S HA -0.040 4.413 4.470 -0.027 0.000 0.221 207 S C 1.469 175.948 174.600 -0.202 0.000 1.031 207 S CA 0.928 59.054 58.200 -0.123 0.000 0.982 207 S CB -0.040 63.073 63.200 -0.145 0.000 0.853 207 S HN 0.471 nan 8.310 nan 0.000 0.458 208 E N 0.947 120.993 120.200 -0.256 0.000 2.152 208 E HA -0.131 4.203 4.350 -0.027 0.000 0.192 208 E C 2.091 178.659 176.600 -0.052 0.000 0.983 208 E CA 0.634 56.893 56.400 -0.234 0.000 0.818 208 E CB -0.073 29.522 29.700 -0.175 0.000 0.758 208 E HN 0.549 nan 8.360 nan 0.000 0.467 209 E N 0.563 120.766 120.200 0.005 0.000 2.051 209 E HA -0.220 4.114 4.350 -0.027 0.000 0.192 209 E C 1.807 178.494 176.600 0.144 0.000 0.991 209 E CA 0.901 57.339 56.400 0.063 0.000 0.799 209 E CB -0.100 29.630 29.700 0.049 0.000 0.748 209 E HN 0.219 nan 8.360 nan 0.000 0.449 210 F N 1.047 121.006 119.950 0.016 0.000 2.134 210 F HA -0.132 4.379 4.527 -0.027 0.000 0.299 210 F C 2.008 177.928 175.800 0.199 0.000 1.097 210 F CA 1.357 59.422 58.000 0.108 0.000 1.264 210 F CB -0.072 38.935 39.000 0.011 0.000 1.001 210 F HN -0.001 nan 8.300 nan 0.000 0.479 211 I N 0.335 121.024 120.570 0.198 0.000 2.226 211 I HA -0.313 3.841 4.170 -0.027 0.000 0.245 211 I C 2.560 178.711 176.117 0.058 0.000 1.100 211 I CA 1.529 62.887 61.300 0.097 0.000 1.374 211 I CB -0.568 37.435 38.000 0.005 0.000 1.057 211 I HN 0.103 nan 8.210 nan 0.000 0.413 212 K N 0.827 121.258 120.400 0.052 0.000 2.057 212 K HA -0.237 4.067 4.320 -0.027 0.000 0.207 212 K C 2.291 178.911 176.600 0.034 0.000 1.049 212 K CA 1.619 57.927 56.287 0.037 0.000 0.931 212 K CB -0.214 32.309 32.500 0.038 0.000 0.714 212 K HN 0.163 nan 8.250 nan 0.000 0.440 213 F N 0.545 120.441 119.950 -0.091 0.000 2.102 213 F HA -0.177 4.334 4.527 -0.027 0.000 0.298 213 F C 1.669 177.322 175.800 -0.244 0.000 1.105 213 F CA 1.519 59.422 58.000 -0.160 0.000 1.239 213 F CB -0.263 38.635 39.000 -0.169 0.000 0.991 213 F HN -0.034 nan 8.300 nan 0.000 0.474 214 F N 0.139 119.922 119.950 -0.278 0.000 2.558 214 F HA 0.028 4.539 4.527 -0.027 0.000 0.298 214 F C 2.176 177.841 175.800 -0.225 0.000 1.119 214 F CA 0.768 58.576 58.000 -0.320 0.000 1.451 214 F CB -0.310 38.500 39.000 -0.317 0.000 1.091 214 F HN -0.184 nan 8.300 nan 0.000 0.563 215 K N 0.290 120.664 120.400 -0.044 0.000 2.400 215 K HA 0.008 4.312 4.320 -0.027 0.000 0.194 215 K C 0.066 176.590 176.600 -0.127 0.000 1.033 215 K CA 0.344 56.599 56.287 -0.054 0.000 1.021 215 K CB -0.221 32.272 32.500 -0.012 0.000 0.808 215 K HN 0.352 nan 8.250 nan 0.000 0.505 216 N N 0.000 118.567 118.700 -0.221 0.000 1.763 216 N HA 0.000 4.724 4.740 -0.027 0.000 0.220 216 N CA 0.000 52.898 53.050 -0.254 0.000 0.885 216 N CB 0.000 38.339 38.487 -0.247 0.000 1.341 216 N HN 0.000 nan 8.380 nan 0.000 0.667