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 2r6j_1_A DATA FIRST_RESID 5 DATA SEQUENCE GMKSKILIFG GTGYIGNHMV KGSLKLGHPT YVFTRPNSSK TTLLDEFQSL DATA SEQUENCE GAIIVKGELD EHEKLVELMK KVDVVISALA FPQILDQFKI LEAIKVAGNI DATA SEQUENCE KRFLPSDFGV EEDRINALPP FEALIERKRM IRRAIEEANI PYTYVSANCF DATA SEQUENCE ASYFINYLLR PYDPKDEITV YGTGEAKFAM NYEQDIGLYT IKVATDPRAL DATA SEQUENCE NRVVIYRPST NIITQLELIS RWEKKIGKKF KKIHVPEEEI VALTKELPEP DATA SEQUENCE ENIPIAILHC LFIDGATMSY DFKENDVEAS TLYPELKFTT IDELLDIFVH DATA SEQUENCE DPPPPASAAF 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 5 G C 0.000 174.892 174.900 -0.013 0.000 0.946 5 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 6 M N 1.453 121.042 119.600 -0.018 0.000 2.595 6 M HA 0.273 4.750 4.480 -0.005 0.000 0.248 6 M C 0.507 176.810 176.300 0.004 0.000 1.119 6 M CA 0.465 55.763 55.300 -0.004 0.000 1.079 6 M CB -0.619 31.977 32.600 -0.006 0.000 1.472 6 M HN 0.096 nan 8.290 nan 0.000 0.501 7 K N 2.109 122.494 120.400 -0.025 0.000 2.491 7 K HA 0.057 4.374 4.320 -0.005 0.000 0.279 7 K C 0.202 176.870 176.600 0.113 0.000 1.026 7 K CA 0.232 56.501 56.287 -0.029 0.000 1.070 7 K CB 0.148 32.543 32.500 -0.174 0.000 0.887 7 K HN 0.102 nan 8.250 nan 0.000 0.481 8 S N 2.948 118.785 115.700 0.228 0.000 2.560 8 S HA 0.038 4.505 4.470 -0.005 0.000 0.284 8 S C 0.291 175.025 174.600 0.225 0.000 1.327 8 S CA -0.216 58.096 58.200 0.187 0.000 1.055 8 S CB 0.545 63.826 63.200 0.134 0.000 0.868 8 S HN 0.234 nan 8.310 nan 0.000 0.506 9 K N 2.269 122.755 120.400 0.143 0.000 2.258 9 K HA 0.398 4.715 4.320 -0.005 0.000 0.284 9 K C -0.596 176.076 176.600 0.119 0.000 1.051 9 K CA -0.016 56.373 56.287 0.170 0.000 0.923 9 K CB 0.637 33.251 32.500 0.189 0.000 1.046 9 K HN 0.487 nan 8.250 nan 0.000 0.474 10 I N 4.117 124.761 120.570 0.125 0.000 2.378 10 I HA 0.209 4.376 4.170 -0.005 0.000 0.291 10 I C -0.789 175.393 176.117 0.108 0.000 0.992 10 I CA -1.195 60.138 61.300 0.056 0.000 1.154 10 I CB 1.364 39.330 38.000 -0.057 0.000 1.315 10 I HN 0.331 nan 8.210 nan 0.000 0.448 11 L N 8.508 129.762 121.223 0.052 0.000 2.296 11 L HA 0.611 4.948 4.340 -0.005 0.000 0.286 11 L C -0.880 175.966 176.870 -0.041 0.000 1.023 11 L CA -0.039 54.794 54.840 -0.013 0.000 0.812 11 L CB 1.019 43.011 42.059 -0.112 0.000 1.223 11 L HN 0.401 nan 8.230 nan 0.000 0.421 12 I N 5.498 126.005 120.570 -0.104 0.000 2.389 12 I HA 0.334 4.500 4.170 -0.005 0.000 0.288 12 I C -0.929 175.120 176.117 -0.112 0.000 0.999 12 I CA -0.397 60.880 61.300 -0.039 0.000 1.129 12 I CB 1.322 39.301 38.000 -0.036 0.000 1.288 12 I HN 0.446 nan 8.210 nan 0.000 0.444 13 F N 3.177 123.212 119.950 0.142 0.000 2.394 13 F HA 0.500 5.026 4.527 -0.002 0.000 0.340 13 F C 1.323 177.217 175.800 0.157 0.000 1.105 13 F CA -0.092 58.012 58.000 0.174 0.000 1.124 13 F CB 1.632 40.711 39.000 0.133 0.000 1.145 13 F HN 0.709 nan 8.300 nan 0.000 0.505 14 G N 1.803 110.798 108.800 0.325 0.000 2.160 14 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.251 14 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.251 14 G C 1.239 176.234 174.900 0.159 0.000 1.008 14 G CA 0.293 45.530 45.100 0.228 0.000 0.724 14 G HN 1.193 nan 8.290 nan 0.000 0.514 15 G N -0.056 108.825 108.800 0.135 0.000 2.479 15 G HA2 0.038 3.995 3.960 -0.005 0.000 0.220 15 G HA3 0.038 3.995 3.960 -0.005 0.000 0.220 15 G C 1.704 176.731 174.900 0.212 0.000 1.115 15 G CA 2.023 47.167 45.100 0.072 0.000 0.757 15 G HN 1.498 nan 8.290 nan 0.000 0.560 16 T N -1.569 113.140 114.554 0.258 0.000 3.129 16 T HA 0.396 4.742 4.350 -0.005 0.000 0.251 16 T C 1.351 176.129 174.700 0.130 0.000 1.117 16 T CA 0.287 62.528 62.100 0.235 0.000 1.034 16 T CB 0.379 69.317 68.868 0.116 0.000 0.968 16 T HN 0.257 nan 8.240 nan 0.000 0.526 17 G N -0.172 108.706 108.800 0.129 0.000 2.651 17 G HA2 0.322 4.279 3.960 -0.005 0.000 0.260 17 G HA3 0.322 4.279 3.960 -0.005 0.000 0.260 17 G C 0.266 175.239 174.900 0.122 0.000 1.216 17 G CA -0.571 44.607 45.100 0.131 0.000 0.913 17 G HN 0.197 nan 8.290 nan 0.000 0.535 18 Y N 0.216 120.566 120.300 0.082 0.000 2.114 18 Y HA -0.171 4.376 4.550 -0.006 0.000 0.282 18 Y C 2.382 178.344 175.900 0.104 0.000 1.165 18 Y CA 2.270 60.436 58.100 0.111 0.000 1.148 18 Y CB 0.005 38.579 38.460 0.189 0.000 0.972 18 Y HN 0.285 nan 8.280 nan 0.000 0.504 19 I N -0.287 120.327 120.570 0.073 0.000 3.265 19 I HA 0.165 4.331 4.170 -0.005 0.000 0.282 19 I C 2.381 178.422 176.117 -0.127 0.000 1.207 19 I CA 1.179 62.403 61.300 -0.127 0.000 1.449 19 I CB -0.621 37.284 38.000 -0.158 0.000 1.121 19 I HN 0.219 nan 8.210 nan 0.000 0.442 20 G N 1.088 109.851 108.800 -0.060 0.000 2.442 20 G HA2 -0.376 3.581 3.960 -0.005 0.000 0.219 20 G HA3 -0.376 3.581 3.960 -0.005 0.000 0.219 20 G C 1.329 176.171 174.900 -0.096 0.000 1.141 20 G CA 1.189 46.250 45.100 -0.065 0.000 0.763 20 G HN 0.640 nan 8.290 nan 0.000 0.554 21 N N -0.623 118.021 118.700 -0.092 0.000 2.289 21 N HA -0.152 4.585 4.740 -0.005 0.000 0.184 21 N C 1.796 177.136 175.510 -0.283 0.000 1.016 21 N CA 1.424 54.428 53.050 -0.076 0.000 0.872 21 N CB -0.503 37.961 38.487 -0.039 0.000 0.973 21 N HN 0.380 nan 8.380 nan 0.000 0.433 22 H N -0.509 118.467 119.070 -0.156 0.000 2.502 22 H HA 0.141 4.693 4.556 -0.006 0.000 0.283 22 H C 1.613 176.835 175.328 -0.176 0.000 1.015 22 H CA 1.006 56.940 56.048 -0.189 0.000 1.298 22 H CB 0.069 29.667 29.762 -0.273 0.000 1.411 22 H HN 0.416 nan 8.280 nan 0.000 0.556 23 M N -0.325 119.214 119.600 -0.102 0.000 2.236 23 M HA -0.080 4.396 4.480 -0.005 0.000 0.266 23 M C 2.418 178.622 176.300 -0.160 0.000 1.070 23 M CA 0.624 55.857 55.300 -0.112 0.000 1.137 23 M CB 0.173 32.700 32.600 -0.120 0.000 1.378 23 M HN -0.034 nan 8.290 nan 0.000 0.426 24 V N 0.828 120.585 119.914 -0.263 0.000 2.307 24 V HA -0.265 3.852 4.120 -0.005 0.000 0.245 24 V C 2.159 178.060 176.094 -0.321 0.000 1.045 24 V CA 1.821 63.873 62.300 -0.414 0.000 1.024 24 V CB -0.663 30.602 31.823 -0.929 0.000 0.651 24 V HN 0.431 nan 8.190 nan 0.000 0.449 25 K N 0.276 120.526 120.400 -0.250 0.000 2.097 25 K HA -0.104 4.212 4.320 -0.005 0.000 0.206 25 K C 2.225 178.769 176.600 -0.093 0.000 1.049 25 K CA 1.459 57.667 56.287 -0.131 0.000 0.933 25 K CB -0.631 31.830 32.500 -0.065 0.000 0.717 25 K HN 0.555 nan 8.250 nan 0.000 0.442 26 G N 0.318 109.066 108.800 -0.086 0.000 2.408 26 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.217 26 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.217 26 G C 1.526 176.394 174.900 -0.053 0.000 1.150 26 G CA 0.853 45.911 45.100 -0.070 0.000 0.776 26 G HN 0.279 nan 8.290 nan 0.000 0.542 27 S N -0.074 115.589 115.700 -0.062 0.000 2.368 27 S HA 0.003 4.470 4.470 -0.005 0.000 0.225 27 S C 2.417 177.030 174.600 0.022 0.000 1.030 27 S CA 0.984 59.178 58.200 -0.011 0.000 0.999 27 S CB -0.241 62.916 63.200 -0.072 0.000 0.844 27 S HN 0.327 nan 8.310 nan 0.000 0.459 28 L N 1.127 122.320 121.223 -0.051 0.000 2.109 28 L HA -0.006 4.330 4.340 -0.005 0.000 0.207 28 L C 2.634 179.476 176.870 -0.048 0.000 1.086 28 L CA 1.388 56.195 54.840 -0.054 0.000 0.760 28 L CB -0.445 41.565 42.059 -0.082 0.000 0.910 28 L HN 0.327 nan 8.230 nan 0.000 0.437 29 K N 0.909 121.279 120.400 -0.049 0.000 2.147 29 K HA -0.146 4.171 4.320 -0.005 0.000 0.205 29 K C 1.882 178.443 176.600 -0.064 0.000 1.049 29 K CA 1.218 57.472 56.287 -0.054 0.000 0.936 29 K CB -0.009 32.456 32.500 -0.057 0.000 0.722 29 K HN 0.286 nan 8.250 nan 0.000 0.446 30 L N -0.038 121.156 121.223 -0.048 0.000 2.599 30 L HA 0.120 4.456 4.340 -0.005 0.000 0.230 30 L C 0.998 177.771 176.870 -0.162 0.000 1.141 30 L CA 0.508 55.303 54.840 -0.074 0.000 0.877 30 L CB 0.160 42.231 42.059 0.020 0.000 1.009 30 L HN 0.589 nan 8.230 nan 0.000 0.447 31 G N -0.782 107.945 108.800 -0.122 0.000 2.136 31 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.242 31 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.242 31 G C 0.150 174.936 174.900 -0.189 0.000 0.989 31 G CA -0.400 44.606 45.100 -0.156 0.000 0.682 31 G HN 0.406 nan 8.290 nan 0.000 0.522 32 H N 0.668 119.704 119.070 -0.057 0.000 2.548 32 H HA 0.306 4.859 4.556 -0.005 0.000 0.331 32 H C -2.259 173.039 175.328 -0.050 0.000 1.093 32 H CA -1.439 54.584 56.048 -0.041 0.000 1.367 32 H CB 1.274 31.016 29.762 -0.033 0.000 1.455 32 H HN 0.084 nan 8.280 nan 0.000 0.519 33 P HA 0.024 nan 4.420 nan 0.000 0.267 33 P C -0.555 176.748 177.300 0.004 0.000 1.205 33 P CA 0.324 63.424 63.100 0.001 0.000 0.765 33 P CB 0.560 32.290 31.700 0.050 0.000 0.828 34 T N 3.753 118.229 114.554 -0.130 0.000 2.809 34 T HA 0.404 4.751 4.350 -0.005 0.000 0.284 34 T C -0.798 173.765 174.700 -0.228 0.000 0.992 34 T CA -0.252 61.784 62.100 -0.108 0.000 0.957 34 T CB 0.301 69.095 68.868 -0.123 0.000 0.942 34 T HN 0.121 nan 8.240 nan 0.000 0.439 35 Y N 1.467 121.721 120.300 -0.077 0.000 2.341 35 Y HA 0.557 5.104 4.550 -0.005 0.000 0.337 35 Y C 0.007 175.842 175.900 -0.108 0.000 1.014 35 Y CA -0.995 57.061 58.100 -0.073 0.000 1.111 35 Y CB 1.398 39.821 38.460 -0.062 0.000 1.194 35 Y HN 0.309 nan 8.280 nan 0.000 0.462 36 V N 5.151 125.091 119.914 0.043 0.000 2.378 36 V HA 0.225 4.342 4.120 -0.005 0.000 0.288 36 V C -0.703 175.424 176.094 0.054 0.000 1.016 36 V CA -0.988 61.316 62.300 0.006 0.000 0.840 36 V CB 0.932 32.757 31.823 0.003 0.000 0.994 36 V HN 0.546 nan 8.190 nan 0.000 0.431 37 F N 3.949 123.796 119.950 -0.173 0.000 2.410 37 F HA 0.661 5.184 4.527 -0.008 0.000 0.348 37 F C 0.430 176.234 175.800 0.006 0.000 1.106 37 F CA 0.487 58.406 58.000 -0.134 0.000 1.163 37 F CB 1.481 40.259 39.000 -0.371 0.000 1.129 37 F HN 0.528 nan 8.300 nan 0.000 0.516 38 T N 5.877 120.235 114.554 -0.327 0.000 2.923 38 T HA 0.434 4.781 4.350 -0.005 0.000 0.311 38 T C -0.561 173.992 174.700 -0.245 0.000 1.183 38 T CA -0.805 61.212 62.100 -0.138 0.000 1.020 38 T CB 0.916 69.756 68.868 -0.047 0.000 1.165 38 T HN 0.696 nan 8.240 nan 0.000 0.482 39 R N 3.350 123.802 120.500 -0.080 0.000 2.694 39 R HA 0.214 4.551 4.340 -0.005 0.000 0.268 39 R C -1.641 174.614 176.300 -0.074 0.000 1.061 39 R CA -1.262 54.802 56.100 -0.060 0.000 1.133 39 R CB 0.343 30.656 30.300 0.021 0.000 1.020 39 R HN 0.449 nan 8.270 nan 0.000 0.475 40 P HA -0.125 nan 4.420 nan 0.000 0.220 40 P C 0.158 177.440 177.300 -0.029 0.000 1.148 40 P CA 1.143 64.213 63.100 -0.050 0.000 0.803 40 P CB 0.163 31.843 31.700 -0.033 0.000 0.782 41 N N -1.719 116.973 118.700 -0.014 0.000 2.235 41 N HA 0.026 4.763 4.740 -0.005 0.000 0.209 41 N C 0.147 175.655 175.510 -0.004 0.000 1.122 41 N CA 0.027 53.073 53.050 -0.006 0.000 0.845 41 N CB -0.286 38.203 38.487 0.005 0.000 1.004 41 N HN -0.110 nan 8.380 nan 0.000 0.499 42 S N 0.809 116.503 115.700 -0.009 0.000 2.568 42 S HA 0.058 4.524 4.470 -0.005 0.000 0.282 42 S C 1.246 175.837 174.600 -0.015 0.000 1.338 42 S CA -0.052 58.145 58.200 -0.005 0.000 1.045 42 S CB 0.512 63.708 63.200 -0.006 0.000 0.873 42 S HN 0.474 nan 8.310 nan 0.000 0.516 43 S N 3.107 118.799 115.700 -0.013 0.000 2.575 43 S HA 0.229 4.696 4.470 -0.005 0.000 0.215 43 S C 0.576 175.152 174.600 -0.039 0.000 0.966 43 S CA -0.341 57.846 58.200 -0.022 0.000 0.911 43 S CB -0.002 63.190 63.200 -0.013 0.000 0.780 43 S HN 0.635 nan 8.310 nan 0.000 0.514 44 K N 2.971 123.342 120.400 -0.047 0.000 2.790 44 K HA 0.094 4.411 4.320 -0.005 0.000 0.229 44 K C 1.563 178.091 176.600 -0.120 0.000 1.040 44 K CA 0.608 56.843 56.287 -0.086 0.000 1.211 44 K CB -0.814 31.637 32.500 -0.082 0.000 1.002 44 K HN 0.731 nan 8.250 nan 0.000 0.479 45 T N -1.857 112.643 114.554 -0.091 0.000 2.684 45 T HA -0.217 4.130 4.350 -0.005 0.000 0.267 45 T C 2.120 176.749 174.700 -0.118 0.000 1.036 45 T CA 2.204 64.250 62.100 -0.091 0.000 1.148 45 T CB -0.562 68.268 68.868 -0.063 0.000 0.863 45 T HN 0.355 nan 8.240 nan 0.000 0.436 46 T N 0.547 115.029 114.554 -0.120 0.000 2.821 46 T HA 0.036 4.383 4.350 -0.005 0.000 0.267 46 T C 1.899 176.477 174.700 -0.204 0.000 1.046 46 T CA 1.006 63.028 62.100 -0.130 0.000 1.139 46 T CB -0.689 68.117 68.868 -0.104 0.000 0.871 46 T HN 0.249 nan 8.240 nan 0.000 0.454 47 L N 0.863 121.917 121.223 -0.282 0.000 2.056 47 L HA 0.241 4.578 4.340 -0.005 0.000 0.207 47 L C 2.339 178.765 176.870 -0.740 0.000 1.078 47 L CA 1.368 55.899 54.840 -0.515 0.000 0.749 47 L CB -0.813 40.923 42.059 -0.538 0.000 0.901 47 L HN 0.285 nan 8.230 nan 0.000 0.433 48 L N -0.623 120.317 121.223 -0.471 0.000 2.083 48 L HA -0.219 4.118 4.340 -0.005 0.000 0.209 48 L C 2.237 179.017 176.870 -0.150 0.000 1.083 48 L CA 1.587 56.257 54.840 -0.283 0.000 0.752 48 L CB -0.686 41.304 42.059 -0.115 0.000 0.899 48 L HN 0.339 nan 8.230 nan 0.000 0.433 49 D N -0.077 120.234 120.400 -0.148 0.000 2.144 49 D HA -0.242 4.395 4.640 -0.005 0.000 0.199 49 D C 2.126 178.384 176.300 -0.070 0.000 0.984 49 D CA 1.075 55.025 54.000 -0.084 0.000 0.834 49 D CB 0.184 40.936 40.800 -0.080 0.000 0.955 49 D HN 0.287 nan 8.370 nan 0.000 0.465 50 E N -0.804 119.318 120.200 -0.130 0.000 2.047 50 E HA -0.173 4.173 4.350 -0.005 0.000 0.191 50 E C 2.057 178.698 176.600 0.068 0.000 0.987 50 E CA 0.720 57.077 56.400 -0.071 0.000 0.799 50 E CB -0.300 29.317 29.700 -0.138 0.000 0.752 50 E HN 0.427 nan 8.360 nan 0.000 0.449 51 F N 0.850 120.762 119.950 -0.063 0.000 2.095 51 F HA -0.254 4.269 4.527 -0.006 0.000 0.298 51 F C 2.856 178.617 175.800 -0.066 0.000 1.104 51 F CA 1.045 59.004 58.000 -0.068 0.000 1.232 51 F CB -0.185 38.773 39.000 -0.069 0.000 0.987 51 F HN 0.198 nan 8.300 nan 0.000 0.475 52 Q N 0.689 120.574 119.800 0.142 0.000 2.084 52 Q HA -0.206 4.131 4.340 -0.005 0.000 0.202 52 Q C 2.201 178.212 176.000 0.018 0.000 0.978 52 Q CA 2.120 57.951 55.803 0.047 0.000 0.844 52 Q CB -0.078 28.671 28.738 0.017 0.000 0.898 52 Q HN 0.381 nan 8.270 nan 0.000 0.426 53 S N -0.567 115.144 115.700 0.019 0.000 2.481 53 S HA -0.048 4.418 4.470 -0.005 0.000 0.231 53 S C 1.597 176.199 174.600 0.004 0.000 0.996 53 S CA 0.565 58.767 58.200 0.003 0.000 0.942 53 S CB -0.124 63.074 63.200 -0.004 0.000 0.768 53 S HN 0.426 nan 8.310 nan 0.000 0.520 54 L N 0.572 121.808 121.223 0.021 0.000 2.592 54 L HA 0.368 4.705 4.340 -0.005 0.000 0.227 54 L C 1.849 178.706 176.870 -0.022 0.000 1.127 54 L CA 0.438 55.282 54.840 0.006 0.000 0.884 54 L CB -0.172 41.904 42.059 0.028 0.000 1.065 54 L HN 0.610 nan 8.230 nan 0.000 0.457 55 G N -0.327 108.456 108.800 -0.027 0.000 2.184 55 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.206 55 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.206 55 G C 0.379 175.224 174.900 -0.092 0.000 0.995 55 G CA -0.165 44.900 45.100 -0.058 0.000 0.651 55 G HN 0.402 nan 8.290 nan 0.000 0.511 56 A N 0.132 122.905 122.820 -0.079 0.000 2.386 56 A HA 0.685 5.002 4.320 -0.005 0.000 0.248 56 A C 0.408 177.911 177.584 -0.135 0.000 1.082 56 A CA 0.197 52.158 52.037 -0.127 0.000 0.789 56 A CB 0.268 19.204 19.000 -0.107 0.000 1.025 56 A HN 0.764 nan 8.150 nan 0.000 0.490 57 I N 3.069 123.499 120.570 -0.234 0.000 2.312 57 I HA 0.182 4.349 4.170 -0.005 0.000 0.290 57 I C -0.553 175.517 176.117 -0.079 0.000 1.008 57 I CA -0.434 60.734 61.300 -0.219 0.000 1.226 57 I CB 0.973 38.670 38.000 -0.505 0.000 1.371 57 I HN 0.384 nan 8.210 nan 0.000 0.468 58 I N 7.653 128.212 120.570 -0.018 0.000 2.342 58 I HA 0.247 4.414 4.170 -0.005 0.000 0.291 58 I C 0.059 176.185 176.117 0.014 0.000 1.010 58 I CA -0.485 60.823 61.300 0.013 0.000 1.308 58 I CB 1.260 39.268 38.000 0.013 0.000 1.400 58 I HN 0.146 nan 8.210 nan 0.000 0.488 59 V N 7.423 127.340 119.914 0.004 0.000 2.376 59 V HA 0.317 4.434 4.120 -0.005 0.000 0.287 59 V C 0.264 176.199 176.094 -0.265 0.000 1.015 59 V CA -0.973 61.311 62.300 -0.028 0.000 0.834 59 V CB 1.528 33.430 31.823 0.132 0.000 1.001 59 V HN 0.613 nan 8.190 nan 0.000 0.428 60 K N 3.192 123.453 120.400 -0.233 0.000 2.205 60 K HA 0.786 5.103 4.320 -0.005 0.000 0.279 60 K C 0.365 176.724 176.600 -0.401 0.000 1.027 60 K CA -0.141 55.952 56.287 -0.325 0.000 0.932 60 K CB 1.851 34.256 32.500 -0.158 0.000 1.032 60 K HN 0.948 nan 8.250 nan 0.000 0.466 61 G N 1.420 109.882 108.800 -0.563 0.000 2.328 61 G HA2 0.118 4.075 3.960 -0.005 0.000 0.295 61 G HA3 0.118 4.075 3.960 -0.005 0.000 0.295 61 G C -1.678 173.183 174.900 -0.065 0.000 1.413 61 G CA -0.712 44.224 45.100 -0.274 0.000 0.817 61 G HN 0.359 nan 8.290 nan 0.000 0.546 62 E N -0.069 120.283 120.200 0.254 0.000 2.221 62 E HA 0.425 4.772 4.350 -0.005 0.000 0.268 62 E C 1.141 177.999 176.600 0.431 0.000 0.933 62 E CA -0.852 55.734 56.400 0.309 0.000 0.809 62 E CB 2.275 32.079 29.700 0.173 0.000 1.190 62 E HN 0.374 nan 8.360 nan 0.000 0.406 63 L N 0.826 122.254 121.223 0.341 0.000 2.353 63 L HA -0.152 4.184 4.340 -0.005 0.000 0.220 63 L C 1.082 178.024 176.870 0.120 0.000 1.133 63 L CA 0.800 55.748 54.840 0.180 0.000 0.798 63 L CB -0.095 42.025 42.059 0.101 0.000 0.922 63 L HN 0.337 nan 8.230 nan 0.000 0.445 64 D N 0.223 120.706 120.400 0.138 0.000 2.347 64 D HA -0.068 4.569 4.640 -0.005 0.000 0.215 64 D C 0.592 176.967 176.300 0.126 0.000 0.976 64 D CA 0.618 54.683 54.000 0.108 0.000 0.884 64 D CB 0.065 40.919 40.800 0.091 0.000 0.915 64 D HN 0.396 nan 8.370 nan 0.000 0.526 65 E N 0.362 120.655 120.200 0.155 0.000 1.972 65 E HA -0.010 4.337 4.350 -0.005 0.000 0.292 65 E C 0.775 177.452 176.600 0.128 0.000 1.193 65 E CA -0.152 56.336 56.400 0.147 0.000 1.228 65 E CB 0.338 30.145 29.700 0.178 0.000 1.167 65 E HN 0.258 nan 8.360 nan 0.000 0.479 66 H N 2.824 121.915 119.070 0.035 0.000 2.319 66 H HA -0.196 4.359 4.556 -0.003 0.000 0.297 66 H C 1.409 176.742 175.328 0.009 0.000 1.097 66 H CA 2.256 58.309 56.048 0.008 0.000 1.285 66 H CB 0.437 30.200 29.762 0.002 0.000 1.368 66 H HN 0.406 nan 8.280 nan 0.000 0.495 67 E N 0.142 120.288 120.200 -0.089 0.000 2.077 67 E HA -0.201 4.146 4.350 -0.005 0.000 0.193 67 E C 2.271 178.808 176.600 -0.105 0.000 0.989 67 E CA 1.096 57.412 56.400 -0.140 0.000 0.800 67 E CB -0.081 29.609 29.700 -0.017 0.000 0.746 67 E HN 0.493 nan 8.360 nan 0.000 0.452 68 K N 1.235 121.625 120.400 -0.017 0.000 2.063 68 K HA -0.162 4.154 4.320 -0.005 0.000 0.208 68 K C 2.199 178.799 176.600 -0.000 0.000 1.048 68 K CA 0.966 57.273 56.287 0.034 0.000 0.928 68 K CB -0.073 32.505 32.500 0.131 0.000 0.713 68 K HN 0.072 nan 8.250 nan 0.000 0.442 69 L N 0.610 121.802 121.223 -0.050 0.000 2.017 69 L HA -0.194 4.143 4.340 -0.005 0.000 0.208 69 L C 2.447 179.234 176.870 -0.139 0.000 1.073 69 L CA 1.002 55.779 54.840 -0.105 0.000 0.745 69 L CB -0.462 41.517 42.059 -0.134 0.000 0.894 69 L HN 0.057 nan 8.230 nan 0.000 0.432 70 V N -0.431 119.347 119.914 -0.227 0.000 2.295 70 V HA -0.239 3.878 4.120 -0.005 0.000 0.246 70 V C 2.526 178.543 176.094 -0.129 0.000 1.049 70 V CA 1.621 63.797 62.300 -0.207 0.000 1.024 70 V CB -0.488 31.160 31.823 -0.292 0.000 0.648 70 V HN 0.427 nan 8.190 nan 0.000 0.447 71 E N -0.219 119.917 120.200 -0.105 0.000 2.153 71 E HA -0.184 4.163 4.350 -0.005 0.000 0.194 71 E C 2.043 178.597 176.600 -0.077 0.000 0.988 71 E CA 0.952 57.310 56.400 -0.071 0.000 0.811 71 E CB -0.352 29.323 29.700 -0.043 0.000 0.746 71 E HN 0.474 nan 8.360 nan 0.000 0.466 72 L N 0.361 121.536 121.223 -0.080 0.000 2.072 72 L HA -0.059 4.277 4.340 -0.005 0.000 0.205 72 L C 2.082 178.851 176.870 -0.167 0.000 1.079 72 L CA 1.355 56.124 54.840 -0.119 0.000 0.752 72 L CB -0.421 41.595 42.059 -0.072 0.000 0.906 72 L HN 0.002 nan 8.230 nan 0.000 0.436 73 M N -0.385 119.141 119.600 -0.123 0.000 2.149 73 M HA -0.228 4.248 4.480 -0.005 0.000 0.261 73 M C 2.103 178.338 176.300 -0.108 0.000 1.064 73 M CA 1.559 56.793 55.300 -0.110 0.000 1.102 73 M CB -1.061 31.483 32.600 -0.093 0.000 1.369 73 M HN 0.271 nan 8.290 nan 0.000 0.408 74 K N 0.111 120.452 120.400 -0.097 0.000 2.360 74 K HA -0.126 4.191 4.320 -0.005 0.000 0.201 74 K C 1.636 178.186 176.600 -0.083 0.000 1.046 74 K CA 0.856 57.097 56.287 -0.076 0.000 0.945 74 K CB -0.020 32.444 32.500 -0.061 0.000 0.750 74 K HN 0.410 nan 8.250 nan 0.000 0.464 75 K N 0.532 120.853 120.400 -0.132 0.000 2.367 75 K HA 0.042 4.359 4.320 -0.005 0.000 0.194 75 K C 0.628 177.123 176.600 -0.175 0.000 1.027 75 K CA 0.115 56.313 56.287 -0.149 0.000 1.075 75 K CB 0.702 33.078 32.500 -0.207 0.000 0.845 75 K HN 0.003 nan 8.250 nan 0.000 0.529 76 V N -2.521 117.286 119.914 -0.178 0.000 3.181 76 V HA 0.369 4.486 4.120 -0.005 0.000 0.314 76 V C -0.212 175.857 176.094 -0.043 0.000 1.173 76 V CA -0.779 61.448 62.300 -0.122 0.000 1.052 76 V CB 1.934 33.650 31.823 -0.177 0.000 1.123 76 V HN -0.130 nan 8.190 nan 0.000 0.454 77 D N -0.315 120.084 120.400 -0.002 0.000 2.531 77 D HA 0.255 4.892 4.640 -0.005 0.000 0.263 77 D C 0.109 176.427 176.300 0.028 0.000 1.057 77 D CA 0.781 54.791 54.000 0.015 0.000 0.909 77 D CB 1.559 42.379 40.800 0.033 0.000 1.236 77 D HN 0.386 nan 8.370 nan 0.000 0.494 78 V N 1.778 121.714 119.914 0.036 0.000 2.604 78 V HA 0.415 4.532 4.120 -0.005 0.000 0.305 78 V C -0.251 175.901 176.094 0.098 0.000 1.043 78 V CA -0.775 61.563 62.300 0.063 0.000 0.888 78 V CB 2.837 34.677 31.823 0.028 0.000 0.995 78 V HN -0.209 nan 8.190 nan 0.000 0.429 79 V N 5.773 125.800 119.914 0.190 0.000 2.487 79 V HA 0.575 4.692 4.120 -0.005 0.000 0.298 79 V C -0.481 175.869 176.094 0.426 0.000 1.028 79 V CA -0.378 62.095 62.300 0.289 0.000 0.860 79 V CB 1.840 33.827 31.823 0.274 0.000 0.991 79 V HN 0.688 nan 8.190 nan 0.000 0.427 80 I N 3.275 124.064 120.570 0.366 0.000 2.498 80 I HA 0.480 4.646 4.170 -0.005 0.000 0.290 80 I C -0.190 176.179 176.117 0.420 0.000 1.032 80 I CA -0.313 61.190 61.300 0.339 0.000 1.073 80 I CB 2.227 40.362 38.000 0.225 0.000 1.251 80 I HN 0.591 nan 8.210 nan 0.000 0.426 81 S N 4.455 120.398 115.700 0.406 0.000 2.449 81 S HA 0.718 5.184 4.470 -0.005 0.000 0.310 81 S C 0.080 174.892 174.600 0.353 0.000 1.096 81 S CA -0.331 58.107 58.200 0.396 0.000 1.095 81 S CB 1.375 64.777 63.200 0.335 0.000 1.007 81 S HN 0.719 nan 8.310 nan 0.000 0.474 82 A N 5.828 128.816 122.820 0.280 0.000 2.676 82 A HA 0.442 4.759 4.320 -0.005 0.000 0.297 82 A C 0.156 177.848 177.584 0.179 0.000 1.132 82 A CA -0.438 51.720 52.037 0.202 0.000 0.972 82 A CB -0.187 18.845 19.000 0.053 0.000 1.197 82 A HN 0.758 nan 8.150 nan 0.000 0.524 83 L N 0.295 121.626 121.223 0.181 0.000 2.473 83 L HA 0.404 4.740 4.340 -0.005 0.000 0.268 83 L C 1.113 178.031 176.870 0.079 0.000 1.215 83 L CA -0.345 54.578 54.840 0.139 0.000 0.823 83 L CB 0.755 42.889 42.059 0.126 0.000 1.099 83 L HN 0.418 nan 8.230 nan 0.000 0.483 84 A N 1.440 124.304 122.820 0.073 0.000 2.272 84 A HA 0.269 4.586 4.320 -0.005 0.000 0.275 84 A C 0.830 178.444 177.584 0.049 0.000 1.096 84 A CA -0.204 51.854 52.037 0.036 0.000 0.822 84 A CB 0.064 19.096 19.000 0.055 0.000 1.088 84 A HN 0.713 nan 8.150 nan 0.000 0.495 85 F N 0.214 120.197 119.950 0.056 0.000 2.120 85 F HA -0.134 4.387 4.527 -0.009 0.000 0.300 85 F C -0.458 175.401 175.800 0.098 0.000 1.095 85 F CA 2.578 60.639 58.000 0.102 0.000 1.249 85 F CB -0.826 38.290 39.000 0.194 0.000 0.995 85 F HN 0.411 nan 8.300 nan 0.000 0.480 86 P HA -0.158 nan 4.420 nan 0.000 0.222 86 P C 0.658 178.050 177.300 0.154 0.000 1.147 86 P CA 1.268 64.485 63.100 0.195 0.000 0.790 86 P CB 0.039 31.825 31.700 0.144 0.000 0.780 87 Q N -1.777 118.107 119.800 0.140 0.000 2.198 87 Q HA 0.144 4.481 4.340 -0.005 0.000 0.209 87 Q C 1.517 177.578 176.000 0.102 0.000 0.848 87 Q CA -0.074 55.797 55.803 0.113 0.000 0.974 87 Q CB -0.431 28.369 28.738 0.103 0.000 1.115 87 Q HN 0.139 nan 8.270 nan 0.000 0.494 88 I N 0.033 120.674 120.570 0.119 0.000 2.163 88 I HA -0.277 3.890 4.170 -0.005 0.000 0.243 88 I C 1.666 177.842 176.117 0.099 0.000 1.085 88 I CA 1.641 62.992 61.300 0.085 0.000 1.347 88 I CB -0.758 37.310 38.000 0.114 0.000 1.044 88 I HN 0.336 nan 8.210 nan 0.000 0.408 89 L N 0.047 121.361 121.223 0.152 0.000 2.465 89 L HA -0.121 4.216 4.340 -0.005 0.000 0.224 89 L C 1.703 178.725 176.870 0.252 0.000 1.145 89 L CA 0.592 55.583 54.840 0.253 0.000 0.834 89 L CB -0.550 41.637 42.059 0.213 0.000 0.944 89 L HN 0.232 nan 8.230 nan 0.000 0.451 90 D N 0.163 120.648 120.400 0.141 0.000 2.350 90 D HA -0.147 4.490 4.640 -0.005 0.000 0.216 90 D C 1.931 178.263 176.300 0.053 0.000 0.968 90 D CA 0.735 54.796 54.000 0.101 0.000 0.894 90 D CB 0.109 40.955 40.800 0.075 0.000 0.909 90 D HN 0.467 nan 8.370 nan 0.000 0.520 91 Q N -0.700 119.118 119.800 0.030 0.000 2.437 91 Q HA -0.071 4.266 4.340 -0.005 0.000 0.210 91 Q C 1.480 177.407 176.000 -0.122 0.000 0.972 91 Q CA 0.374 56.134 55.803 -0.072 0.000 0.903 91 Q CB -0.060 28.649 28.738 -0.048 0.000 0.967 91 Q HN 0.322 nan 8.270 nan 0.000 0.486 92 F N 0.948 120.871 119.950 -0.045 0.000 2.365 92 F HA -0.137 4.392 4.527 0.004 0.000 0.300 92 F C 1.914 177.662 175.800 -0.087 0.000 1.090 92 F CA 1.056 59.024 58.000 -0.053 0.000 1.408 92 F CB 0.183 39.161 39.000 -0.037 0.000 1.060 92 F HN -0.032 nan 8.300 nan 0.000 0.534 93 K N 0.088 120.520 120.400 0.054 0.000 2.103 93 K HA -0.083 4.234 4.320 -0.005 0.000 0.204 93 K C 1.952 178.478 176.600 -0.123 0.000 1.052 93 K CA 1.256 57.536 56.287 -0.012 0.000 0.945 93 K CB -0.168 32.321 32.500 -0.018 0.000 0.722 93 K HN 0.266 nan 8.250 nan 0.000 0.443 94 I N 0.823 121.226 120.570 -0.279 0.000 2.202 94 I HA -0.248 3.919 4.170 -0.005 0.000 0.242 94 I C 2.265 178.138 176.117 -0.406 0.000 1.091 94 I CA 0.649 61.660 61.300 -0.480 0.000 1.368 94 I CB -0.157 37.412 38.000 -0.718 0.000 1.058 94 I HN 0.087 nan 8.210 nan 0.000 0.410 95 L N 1.150 122.156 121.223 -0.362 0.000 2.083 95 L HA -0.229 4.108 4.340 -0.005 0.000 0.209 95 L C 2.371 179.150 176.870 -0.151 0.000 1.083 95 L CA 1.926 56.571 54.840 -0.326 0.000 0.752 95 L CB -0.627 41.278 42.059 -0.258 0.000 0.899 95 L HN 0.166 nan 8.230 nan 0.000 0.433 96 E N -0.393 119.777 120.200 -0.051 0.000 2.077 96 E HA -0.173 4.174 4.350 -0.005 0.000 0.193 96 E C 2.124 178.764 176.600 0.067 0.000 0.989 96 E CA 1.479 57.896 56.400 0.027 0.000 0.800 96 E CB -0.307 29.415 29.700 0.036 0.000 0.746 96 E HN 0.541 nan 8.360 nan 0.000 0.452 97 A N 0.414 123.253 122.820 0.031 0.000 1.898 97 A HA -0.115 4.201 4.320 -0.005 0.000 0.216 97 A C 2.316 179.850 177.584 -0.083 0.000 1.181 97 A CA 1.348 53.370 52.037 -0.025 0.000 0.620 97 A CB -0.657 18.276 19.000 -0.111 0.000 0.819 97 A HN 0.348 nan 8.150 nan 0.000 0.442 98 I N -0.407 120.075 120.570 -0.147 0.000 2.163 98 I HA -0.311 3.856 4.170 -0.005 0.000 0.243 98 I C 2.476 178.542 176.117 -0.085 0.000 1.085 98 I CA 1.755 62.962 61.300 -0.156 0.000 1.347 98 I CB -0.308 37.523 38.000 -0.282 0.000 1.044 98 I HN 0.322 nan 8.210 nan 0.000 0.408 99 K N 0.252 120.616 120.400 -0.060 0.000 2.057 99 K HA -0.134 4.183 4.320 -0.005 0.000 0.207 99 K C 2.043 178.641 176.600 -0.003 0.000 1.049 99 K CA 1.288 57.563 56.287 -0.019 0.000 0.931 99 K CB -0.233 32.267 32.500 -0.000 0.000 0.714 99 K HN 0.154 nan 8.250 nan 0.000 0.440 100 V N 1.350 121.272 119.914 0.013 0.000 2.358 100 V HA -0.241 3.876 4.120 -0.005 0.000 0.246 100 V C 2.359 178.446 176.094 -0.011 0.000 1.047 100 V CA 2.012 64.324 62.300 0.021 0.000 1.035 100 V CB -0.680 31.180 31.823 0.063 0.000 0.658 100 V HN 0.359 nan 8.190 nan 0.000 0.452 101 A N -0.415 122.383 122.820 -0.036 0.000 1.877 101 A HA 0.068 4.384 4.320 -0.005 0.000 0.216 101 A C 2.351 179.917 177.584 -0.030 0.000 1.186 101 A CA 2.169 54.179 52.037 -0.045 0.000 0.620 101 A CB -1.069 17.893 19.000 -0.064 0.000 0.822 101 A HN 1.307 nan 8.150 nan 0.000 0.443 102 G N -0.405 108.379 108.800 -0.027 0.000 2.184 102 G HA2 -0.374 3.583 3.960 -0.005 0.000 0.264 102 G HA3 -0.374 3.583 3.960 -0.005 0.000 0.264 102 G C 0.597 175.489 174.900 -0.014 0.000 0.975 102 G CA 0.979 46.070 45.100 -0.016 0.000 0.642 102 G HN 0.999 nan 8.290 nan 0.000 0.536 103 N N 0.071 118.759 118.700 -0.020 0.000 2.236 103 N HA 0.143 4.880 4.740 -0.005 0.000 0.196 103 N C 0.670 176.174 175.510 -0.010 0.000 1.114 103 N CA -0.201 52.840 53.050 -0.014 0.000 0.859 103 N CB 0.490 38.966 38.487 -0.019 0.000 0.982 103 N HN 0.288 nan 8.380 nan 0.000 0.493 104 I N 2.175 122.737 120.570 -0.013 0.000 2.598 104 I HA 0.008 4.175 4.170 -0.005 0.000 0.284 104 I C 1.311 177.440 176.117 0.021 0.000 1.140 104 I CA 0.150 61.451 61.300 0.001 0.000 1.420 104 I CB 0.921 38.915 38.000 -0.010 0.000 1.387 104 I HN -0.012 nan 8.210 nan 0.000 0.553 105 K N 5.105 125.522 120.400 0.029 0.000 2.323 105 K HA 0.114 4.431 4.320 -0.005 0.000 0.197 105 K C 0.593 177.217 176.600 0.040 0.000 1.043 105 K CA 0.305 56.609 56.287 0.028 0.000 0.997 105 K CB 0.176 32.690 32.500 0.023 0.000 0.807 105 K HN 0.438 nan 8.250 nan 0.000 0.497 106 R N -0.513 120.033 120.500 0.076 0.000 2.579 106 R HA 0.284 4.621 4.340 -0.005 0.000 0.260 106 R C -2.168 174.265 176.300 0.222 0.000 1.103 106 R CA -0.408 55.756 56.100 0.105 0.000 0.942 106 R CB 0.760 31.096 30.300 0.060 0.000 1.251 106 R HN -0.002 nan 8.270 nan 0.000 0.450 107 F N 5.282 125.268 119.950 0.061 0.000 2.493 107 F HA 0.599 5.122 4.527 -0.007 0.000 0.329 107 F C -1.465 174.404 175.800 0.115 0.000 1.126 107 F CA -1.228 56.821 58.000 0.083 0.000 0.937 107 F CB 1.141 40.182 39.000 0.069 0.000 1.146 107 F HN 0.377 nan 8.300 nan 0.000 0.442 108 L N 8.839 129.928 121.223 -0.223 0.000 2.301 108 L HA 0.462 4.799 4.340 -0.005 0.000 0.278 108 L C -2.137 174.335 176.870 -0.664 0.000 1.022 108 L CA -1.971 52.675 54.840 -0.324 0.000 0.854 108 L CB 1.107 43.173 42.059 0.011 0.000 1.226 108 L HN 0.404 nan 8.230 nan 0.000 0.429 109 P HA 0.042 nan 4.420 nan 0.000 0.274 109 P C -0.219 176.879 177.300 -0.336 0.000 1.256 109 P CA -0.505 62.171 63.100 -0.708 0.000 0.795 109 P CB 0.848 32.188 31.700 -0.601 0.000 1.038 110 S N 0.730 116.346 115.700 -0.140 0.000 3.065 110 S HA 0.081 4.547 4.470 -0.005 0.000 0.311 110 S C 0.359 174.843 174.600 -0.193 0.000 1.204 110 S CA -0.274 57.932 58.200 0.011 0.000 1.040 110 S CB -1.321 61.933 63.200 0.090 0.000 1.436 110 S HN 0.234 nan 8.310 nan 0.000 0.532 111 D N 2.793 122.907 120.400 -0.477 0.000 2.855 111 D HA 0.224 4.861 4.640 -0.005 0.000 0.257 111 D C 0.277 176.426 176.300 -0.250 0.000 1.542 111 D CA 0.044 53.788 54.000 -0.427 0.000 1.164 111 D CB -0.373 40.120 40.800 -0.512 0.000 1.004 111 D HN 0.619 nan 8.370 nan 0.000 0.293 112 F N 0.194 120.123 119.950 -0.036 0.000 3.067 112 F HA -0.151 4.372 4.527 -0.007 0.000 0.279 112 F C 0.926 176.736 175.800 0.017 0.000 0.945 112 F CA 0.233 58.273 58.000 0.065 0.000 0.948 112 F CB -1.394 37.744 39.000 0.229 0.000 0.898 112 F HN 0.257 nan 8.300 nan 0.000 0.746 113 G N -0.889 107.934 108.800 0.037 0.000 3.159 113 G HA2 0.534 4.491 3.960 -0.005 0.000 0.150 113 G HA3 0.534 4.491 3.960 -0.005 0.000 0.150 113 G C -0.245 174.663 174.900 0.014 0.000 1.193 113 G CA -0.030 45.074 45.100 0.007 0.000 1.177 113 G HN 0.657 nan 8.290 nan 0.000 0.635 114 V N -0.995 118.939 119.914 0.033 0.000 3.185 114 V HA 0.584 4.700 4.120 -0.005 0.000 0.305 114 V C 0.175 176.253 176.094 -0.026 0.000 1.090 114 V CA -0.413 61.908 62.300 0.034 0.000 1.107 114 V CB 1.559 33.425 31.823 0.070 0.000 1.061 114 V HN 0.499 nan 8.190 nan 0.000 0.480 115 E N 2.625 122.805 120.200 -0.033 0.000 1.924 115 E HA 0.089 4.436 4.350 -0.005 0.000 0.261 115 E C 1.298 177.805 176.600 -0.155 0.000 1.088 115 E CA -0.069 56.258 56.400 -0.121 0.000 0.909 115 E CB 0.580 30.160 29.700 -0.201 0.000 1.112 115 E HN 0.941 nan 8.360 nan 0.000 0.425 116 E N 2.581 122.682 120.200 -0.165 0.000 2.331 116 E HA -0.213 4.134 4.350 -0.005 0.000 0.199 116 E C 0.021 176.515 176.600 -0.177 0.000 1.008 116 E CA 0.816 57.108 56.400 -0.181 0.000 0.843 116 E CB 0.221 29.795 29.700 -0.210 0.000 0.761 116 E HN 0.256 nan 8.360 nan 0.000 0.507 117 D N 1.246 121.536 120.400 -0.182 0.000 2.349 117 D HA -0.026 4.610 4.640 -0.005 0.000 0.224 117 D C 1.583 177.797 176.300 -0.144 0.000 1.029 117 D CA 0.534 54.440 54.000 -0.156 0.000 0.879 117 D CB 0.096 40.810 40.800 -0.143 0.000 0.906 117 D HN 0.505 nan 8.370 nan 0.000 0.528 118 R N -0.007 120.388 120.500 -0.175 0.000 2.541 118 R HA 0.210 4.547 4.340 -0.005 0.000 0.332 118 R C 0.235 176.458 176.300 -0.129 0.000 0.951 118 R CA -0.211 55.783 56.100 -0.176 0.000 1.136 118 R CB -0.059 30.065 30.300 -0.293 0.000 1.449 118 R HN 0.052 nan 8.270 nan 0.000 0.531 119 I N -2.081 118.424 120.570 -0.108 0.000 2.934 119 I HA 0.592 4.758 4.170 -0.005 0.000 0.306 119 I C -1.538 174.540 176.117 -0.065 0.000 1.110 119 I CA -1.199 60.068 61.300 -0.055 0.000 1.019 119 I CB 2.383 40.375 38.000 -0.013 0.000 1.227 119 I HN -0.053 nan 8.210 nan 0.000 0.434 120 N N 1.955 120.632 118.700 -0.037 0.000 2.312 120 N HA 0.917 5.654 4.740 -0.005 0.000 0.296 120 N C -1.135 174.368 175.510 -0.011 0.000 1.193 120 N CA -0.760 52.260 53.050 -0.049 0.000 0.773 120 N CB 2.253 40.715 38.487 -0.042 0.000 1.435 120 N HN 1.013 nan 8.380 nan 0.000 0.484 121 A N 0.422 123.228 122.820 -0.022 0.000 2.475 121 A HA 0.660 4.976 4.320 -0.005 0.000 0.281 121 A C -1.059 176.524 177.584 -0.001 0.000 1.263 121 A CA -0.665 51.402 52.037 0.050 0.000 0.776 121 A CB 0.572 19.686 19.000 0.190 0.000 1.347 121 A HN 0.529 nan 8.150 nan 0.000 0.443 122 L N 0.584 121.802 121.223 -0.008 0.000 2.439 122 L HA 0.176 4.513 4.340 -0.005 0.000 0.269 122 L C -1.464 175.378 176.870 -0.048 0.000 1.179 122 L CA -1.359 53.435 54.840 -0.078 0.000 0.828 122 L CB 0.441 42.404 42.059 -0.159 0.000 1.106 122 L HN 0.526 nan 8.230 nan 0.000 0.467 123 P HA -0.224 nan 4.420 nan 0.000 0.222 123 P C -1.420 175.841 177.300 -0.065 0.000 1.159 123 P CA 1.888 64.950 63.100 -0.065 0.000 0.920 123 P CB -0.719 30.943 31.700 -0.063 0.000 0.793 124 P HA -0.174 nan 4.420 nan 0.000 0.215 124 P C 1.489 178.753 177.300 -0.060 0.000 1.153 124 P CA 1.196 64.247 63.100 -0.083 0.000 0.853 124 P CB -0.405 31.229 31.700 -0.110 0.000 0.788 125 F N 0.410 120.223 119.950 -0.228 0.000 2.317 125 F HA 0.033 4.556 4.527 -0.006 0.000 0.293 125 F C 2.163 177.855 175.800 -0.181 0.000 1.085 125 F CA 0.714 58.562 58.000 -0.254 0.000 1.390 125 F CB -0.681 38.188 39.000 -0.218 0.000 1.077 125 F HN -0.202 nan 8.300 nan 0.000 0.517 126 E N 0.899 121.007 120.200 -0.153 0.000 2.085 126 E HA -0.196 4.151 4.350 -0.005 0.000 0.194 126 E C 2.164 178.639 176.600 -0.209 0.000 0.994 126 E CA 1.700 57.965 56.400 -0.224 0.000 0.801 126 E CB -0.588 29.038 29.700 -0.124 0.000 0.743 126 E HN 0.331 nan 8.360 nan 0.000 0.453 127 A N 0.266 122.996 122.820 -0.150 0.000 1.972 127 A HA -0.120 4.197 4.320 -0.005 0.000 0.219 127 A C 2.316 179.826 177.584 -0.123 0.000 1.169 127 A CA 1.420 53.388 52.037 -0.115 0.000 0.635 127 A CB -0.590 18.358 19.000 -0.087 0.000 0.810 127 A HN 0.357 nan 8.150 nan 0.000 0.446 128 L N -0.246 120.857 121.223 -0.199 0.000 2.068 128 L HA -0.089 4.248 4.340 -0.005 0.000 0.204 128 L C 2.541 179.394 176.870 -0.028 0.000 1.076 128 L CA 1.467 56.196 54.840 -0.186 0.000 0.753 128 L CB -0.545 41.139 42.059 -0.624 0.000 0.910 128 L HN 0.637 nan 8.230 nan 0.000 0.439 129 I N -2.583 117.832 120.570 -0.257 0.000 2.830 129 I HA -0.157 4.010 4.170 -0.005 0.000 0.263 129 I C 2.255 178.284 176.117 -0.147 0.000 1.230 129 I CA 1.026 62.205 61.300 -0.202 0.000 1.480 129 I CB -0.381 37.343 38.000 -0.459 0.000 1.095 129 I HN 0.177 nan 8.210 nan 0.000 0.455 130 E N 2.267 122.386 120.200 -0.135 0.000 2.150 130 E HA -0.182 4.165 4.350 -0.005 0.000 0.193 130 E C 2.230 178.799 176.600 -0.051 0.000 0.985 130 E CA 1.360 57.702 56.400 -0.097 0.000 0.814 130 E CB -0.156 29.494 29.700 -0.084 0.000 0.752 130 E HN 0.481 nan 8.360 nan 0.000 0.466 131 R N 0.107 120.603 120.500 -0.007 0.000 2.096 131 R HA -0.023 4.314 4.340 -0.005 0.000 0.235 131 R C 2.316 178.619 176.300 0.006 0.000 1.127 131 R CA 1.554 57.679 56.100 0.042 0.000 0.968 131 R CB -0.127 30.237 30.300 0.105 0.000 0.861 131 R HN 0.111 nan 8.270 nan 0.000 0.440 132 K N 0.186 120.565 120.400 -0.036 0.000 2.155 132 K HA -0.056 4.260 4.320 -0.005 0.000 0.203 132 K C 2.110 178.587 176.600 -0.205 0.000 1.052 132 K CA 0.912 57.118 56.287 -0.134 0.000 0.948 132 K CB 0.024 32.425 32.500 -0.165 0.000 0.728 132 K HN 0.138 nan 8.250 nan 0.000 0.448 133 R N 0.492 120.888 120.500 -0.174 0.000 2.092 133 R HA -0.017 4.320 4.340 -0.005 0.000 0.231 133 R C 2.306 178.519 176.300 -0.145 0.000 1.119 133 R CA 1.338 57.320 56.100 -0.196 0.000 0.970 133 R CB -0.246 29.963 30.300 -0.152 0.000 0.864 133 R HN 0.175 nan 8.270 nan 0.000 0.440 134 M N 0.228 119.790 119.600 -0.064 0.000 2.149 134 M HA -0.188 4.289 4.480 -0.005 0.000 0.261 134 M C 2.052 178.353 176.300 0.002 0.000 1.064 134 M CA 1.418 56.735 55.300 0.028 0.000 1.102 134 M CB -0.191 32.485 32.600 0.127 0.000 1.369 134 M HN 0.093 nan 8.290 nan 0.000 0.408 135 I N 0.059 120.553 120.570 -0.126 0.000 2.252 135 I HA -0.237 3.930 4.170 -0.005 0.000 0.245 135 I C 2.392 178.360 176.117 -0.248 0.000 1.102 135 I CA 1.612 62.735 61.300 -0.294 0.000 1.385 135 I CB -1.115 36.712 38.000 -0.289 0.000 1.064 135 I HN 0.339 nan 8.210 nan 0.000 0.414 136 R N 0.183 120.499 120.500 -0.308 0.000 2.073 136 R HA -0.126 4.211 4.340 -0.005 0.000 0.234 136 R C 2.351 178.546 176.300 -0.174 0.000 1.134 136 R CA 0.958 56.834 56.100 -0.375 0.000 0.952 136 R CB -0.236 29.651 30.300 -0.688 0.000 0.850 136 R HN 0.291 nan 8.270 nan 0.000 0.433 137 R N 0.431 120.856 120.500 -0.125 0.000 2.096 137 R HA -0.046 4.291 4.340 -0.005 0.000 0.235 137 R C 2.131 178.429 176.300 -0.002 0.000 1.127 137 R CA 1.472 57.543 56.100 -0.048 0.000 0.968 137 R CB -0.733 29.554 30.300 -0.022 0.000 0.861 137 R HN 0.255 nan 8.270 nan 0.000 0.440 138 A N 0.952 123.778 122.820 0.011 0.000 1.930 138 A HA -0.051 4.266 4.320 -0.005 0.000 0.217 138 A C 2.314 179.915 177.584 0.028 0.000 1.175 138 A CA 0.866 52.939 52.037 0.060 0.000 0.627 138 A CB -0.387 18.674 19.000 0.100 0.000 0.815 138 A HN 0.168 nan 8.150 nan 0.000 0.443 139 I N -0.362 120.207 120.570 -0.001 0.000 2.179 139 I HA -0.271 3.895 4.170 -0.005 0.000 0.242 139 I C 2.475 178.631 176.117 0.065 0.000 1.088 139 I CA 1.730 63.065 61.300 0.059 0.000 1.357 139 I CB -0.398 37.650 38.000 0.080 0.000 1.051 139 I HN 0.421 nan 8.210 nan 0.000 0.409 140 E N 0.392 120.602 120.200 0.016 0.000 2.106 140 E HA -0.269 4.078 4.350 -0.005 0.000 0.192 140 E C 2.047 178.684 176.600 0.061 0.000 0.984 140 E CA 1.107 57.536 56.400 0.048 0.000 0.806 140 E CB -0.119 29.589 29.700 0.013 0.000 0.750 140 E HN 0.453 nan 8.360 nan 0.000 0.458 141 E N 0.610 120.838 120.200 0.046 0.000 2.153 141 E HA -0.158 4.189 4.350 -0.005 0.000 0.194 141 E C 1.569 178.199 176.600 0.051 0.000 0.988 141 E CA 1.026 57.454 56.400 0.046 0.000 0.811 141 E CB 0.001 29.729 29.700 0.047 0.000 0.746 141 E HN 0.217 nan 8.360 nan 0.000 0.466 142 A N 0.340 123.194 122.820 0.058 0.000 2.275 142 A HA 0.091 4.408 4.320 -0.005 0.000 0.212 142 A C 0.362 177.982 177.584 0.061 0.000 1.201 142 A CA 0.432 52.502 52.037 0.054 0.000 0.843 142 A CB -0.448 18.582 19.000 0.051 0.000 0.873 142 A HN 0.514 nan 8.150 nan 0.000 0.492 143 N N -0.514 118.232 118.700 0.077 0.000 2.735 143 N HA -0.127 4.610 4.740 -0.005 0.000 0.248 143 N C -0.652 174.916 175.510 0.097 0.000 1.083 143 N CA 0.266 53.368 53.050 0.086 0.000 0.703 143 N CB -0.910 37.610 38.487 0.055 0.000 1.005 143 N HN 0.346 nan 8.380 nan 0.000 0.550 144 I N 1.551 122.201 120.570 0.133 0.000 2.416 144 I HA 0.177 4.344 4.170 -0.005 0.000 0.288 144 I C -1.490 174.750 176.117 0.206 0.000 1.051 144 I CA -2.033 59.354 61.300 0.145 0.000 1.375 144 I CB 0.014 38.111 38.000 0.162 0.000 1.407 144 I HN -0.060 nan 8.210 nan 0.000 0.516 145 P HA 0.097 nan 4.420 nan 0.000 0.265 145 P C -1.278 176.074 177.300 0.088 0.000 1.193 145 P CA 0.473 63.586 63.100 0.023 0.000 0.765 145 P CB 0.330 32.024 31.700 -0.009 0.000 0.823 146 Y N -0.612 119.638 120.300 -0.084 0.000 2.689 146 Y HA 0.816 5.364 4.550 -0.004 0.000 0.333 146 Y C -1.159 174.584 175.900 -0.261 0.000 1.190 146 Y CA -1.181 56.823 58.100 -0.161 0.000 1.063 146 Y CB 0.772 39.069 38.460 -0.271 0.000 1.294 146 Y HN 0.244 nan 8.280 nan 0.000 0.466 147 T N 1.445 115.985 114.554 -0.022 0.000 3.071 147 T HA 0.359 4.706 4.350 -0.005 0.000 0.311 147 T C -1.823 172.902 174.700 0.043 0.000 1.042 147 T CA -0.657 61.407 62.100 -0.060 0.000 1.028 147 T CB 0.403 69.261 68.868 -0.017 0.000 1.068 147 T HN 0.626 nan 8.240 nan 0.000 0.451 148 Y N 1.798 122.131 120.300 0.054 0.000 2.342 148 Y HA 0.521 5.068 4.550 -0.004 0.000 0.338 148 Y C 0.176 175.968 175.900 -0.181 0.000 0.965 148 Y CA -1.177 56.846 58.100 -0.129 0.000 1.159 148 Y CB 1.191 39.584 38.460 -0.111 0.000 1.157 148 Y HN 0.272 nan 8.280 nan 0.000 0.486 149 V N 3.352 123.151 119.914 -0.190 0.000 2.350 149 V HA 0.126 4.243 4.120 -0.005 0.000 0.276 149 V C 0.067 175.962 176.094 -0.332 0.000 1.028 149 V CA -0.428 61.697 62.300 -0.292 0.000 0.860 149 V CB 1.464 33.096 31.823 -0.318 0.000 0.990 149 V HN 0.755 nan 8.190 nan 0.000 0.453 150 S N 4.208 119.764 115.700 -0.241 0.000 2.466 150 S HA 0.502 4.968 4.470 -0.005 0.000 0.313 150 S C 1.027 175.515 174.600 -0.186 0.000 1.078 150 S CA 0.008 58.124 58.200 -0.140 0.000 1.115 150 S CB 0.900 64.085 63.200 -0.025 0.000 1.006 150 S HN 0.922 nan 8.310 nan 0.000 0.487 151 A N 4.949 127.722 122.820 -0.079 0.000 2.208 151 A HA 0.215 4.532 4.320 -0.005 0.000 0.209 151 A C 1.076 178.816 177.584 0.261 0.000 1.161 151 A CA 0.068 52.154 52.037 0.083 0.000 0.782 151 A CB -0.503 18.778 19.000 0.469 0.000 0.816 151 A HN 0.872 nan 8.150 nan 0.000 0.477 152 N N -1.654 117.144 118.700 0.164 0.000 3.057 152 N HA -0.169 4.568 4.740 -0.005 0.000 0.194 152 N C -0.101 175.520 175.510 0.186 0.000 0.872 152 N CA 1.308 54.446 53.050 0.147 0.000 0.916 152 N CB -1.421 37.158 38.487 0.153 0.000 0.864 152 N HN 0.416 nan 8.380 nan 0.000 0.641 153 C N 1.604 121.013 119.300 0.182 0.000 2.632 153 C HA 0.296 4.752 4.460 -0.005 0.000 0.415 153 C C 0.702 176.040 174.990 0.580 0.000 1.332 153 C CA -0.461 58.701 59.018 0.241 0.000 1.874 153 C CB -1.447 26.362 27.740 0.115 0.000 2.596 153 C HN 0.289 nan 8.230 nan 0.000 0.590 154 F N 2.536 122.758 119.950 0.453 0.000 2.502 154 F HA 0.248 4.772 4.527 -0.005 0.000 0.371 154 F C 1.296 177.424 175.800 0.547 0.000 1.083 154 F CA -0.506 57.757 58.000 0.438 0.000 1.174 154 F CB -0.430 38.797 39.000 0.379 0.000 1.096 154 F HN 0.829 nan 8.300 nan 0.000 0.545 155 A N 2.957 126.160 122.820 0.640 0.000 1.877 155 A HA -0.152 4.165 4.320 -0.005 0.000 0.216 155 A C 2.337 180.250 177.584 0.549 0.000 1.186 155 A CA 2.003 54.373 52.037 0.556 0.000 0.620 155 A CB -0.680 18.601 19.000 0.469 0.000 0.822 155 A HN 0.651 nan 8.150 nan 0.000 0.443 156 S N -1.841 114.232 115.700 0.621 0.000 2.368 156 S HA -0.159 4.307 4.470 -0.005 0.000 0.225 156 S C 1.786 176.737 174.600 0.585 0.000 1.030 156 S CA 1.409 60.033 58.200 0.705 0.000 0.999 156 S CB -0.582 62.984 63.200 0.610 0.000 0.844 156 S HN 0.650 nan 8.310 nan 0.000 0.459 157 Y N 0.974 121.527 120.300 0.422 0.000 2.097 157 Y HA -0.217 4.330 4.550 -0.006 0.000 0.282 157 Y C 1.774 177.642 175.900 -0.053 0.000 1.152 157 Y CA 1.772 59.957 58.100 0.142 0.000 1.136 157 Y CB -0.328 38.169 38.460 0.061 0.000 0.975 157 Y HN 0.228 nan 8.280 nan 0.000 0.498 158 F N -0.780 119.490 119.950 0.533 0.000 2.512 158 F HA -0.055 4.468 4.527 -0.006 0.000 0.296 158 F C 2.056 177.915 175.800 0.098 0.000 1.110 158 F CA 0.612 58.813 58.000 0.336 0.000 1.446 158 F CB -0.172 39.023 39.000 0.326 0.000 1.092 158 F HN 0.045 nan 8.300 nan 0.000 0.554 159 I N -0.158 120.489 120.570 0.129 0.000 2.252 159 I HA -0.281 3.886 4.170 -0.005 0.000 0.245 159 I C 2.173 178.084 176.117 -0.343 0.000 1.102 159 I CA 0.945 62.078 61.300 -0.278 0.000 1.385 159 I CB -0.379 37.181 38.000 -0.734 0.000 1.064 159 I HN 0.134 nan 8.210 nan 0.000 0.414 160 N N 0.255 118.893 118.700 -0.103 0.000 2.120 160 N HA -0.235 4.501 4.740 -0.005 0.000 0.188 160 N C 1.880 177.362 175.510 -0.047 0.000 1.024 160 N CA 1.476 54.537 53.050 0.018 0.000 0.852 160 N CB -0.322 38.301 38.487 0.227 0.000 1.003 160 N HN 0.336 nan 8.380 nan 0.000 0.424 161 Y N 1.524 121.741 120.300 -0.139 0.000 2.200 161 Y HA -0.038 4.509 4.550 -0.005 0.000 0.290 161 Y C 2.257 178.102 175.900 -0.091 0.000 1.137 161 Y CA 1.313 59.344 58.100 -0.114 0.000 1.163 161 Y CB -0.204 38.193 38.460 -0.105 0.000 0.988 161 Y HN -0.025 nan 8.280 nan 0.000 0.518 162 L N -1.004 120.218 121.223 -0.001 0.000 2.127 162 L HA -0.127 4.210 4.340 -0.005 0.000 0.203 162 L C 1.932 178.620 176.870 -0.303 0.000 1.080 162 L CA 0.864 55.621 54.840 -0.138 0.000 0.768 162 L CB -0.313 41.636 42.059 -0.183 0.000 0.924 162 L HN 0.220 nan 8.230 nan 0.000 0.444 163 L N -1.285 119.697 121.223 -0.401 0.000 2.513 163 L HA 0.136 4.473 4.340 -0.005 0.000 0.222 163 L C 0.378 176.927 176.870 -0.534 0.000 1.096 163 L CA -0.263 54.245 54.840 -0.553 0.000 0.857 163 L CB 0.020 41.570 42.059 -0.848 0.000 1.026 163 L HN 0.183 nan 8.230 nan 0.000 0.469 164 R N -0.332 119.857 120.500 -0.519 0.000 3.158 164 R HA -0.164 4.173 4.340 -0.005 0.000 0.244 164 R C -1.644 174.221 176.300 -0.725 0.000 0.900 164 R CA 0.501 56.150 56.100 -0.753 0.000 0.618 164 R CB -1.790 28.149 30.300 -0.602 0.000 1.061 164 R HN 0.319 nan 8.270 nan 0.000 0.471 165 P HA -0.212 nan 4.420 nan 0.000 0.218 165 P C 0.979 178.311 177.300 0.053 0.000 1.146 165 P CA 1.587 64.634 63.100 -0.088 0.000 0.813 165 P CB -0.250 31.439 31.700 -0.019 0.000 0.778 166 Y N -1.794 118.587 120.300 0.135 0.000 2.502 166 Y HA 0.414 4.961 4.550 -0.006 0.000 0.295 166 Y C 0.406 176.364 175.900 0.096 0.000 1.193 166 Y CA -1.166 57.007 58.100 0.122 0.000 1.295 166 Y CB -0.908 37.605 38.460 0.089 0.000 1.059 166 Y HN -0.169 nan 8.280 nan 0.000 0.514 167 D N 2.702 123.023 120.400 -0.131 0.000 2.344 167 D HA 0.199 4.836 4.640 -0.005 0.000 0.239 167 D C -2.079 174.259 176.300 0.064 0.000 1.064 167 D CA -2.405 51.581 54.000 -0.023 0.000 0.829 167 D CB 2.067 42.773 40.800 -0.158 0.000 1.129 167 D HN 0.031 nan 8.370 nan 0.000 0.506 168 P HA -0.005 nan 4.420 nan 0.000 0.252 168 P C 0.101 177.467 177.300 0.111 0.000 1.265 168 P CA 0.032 63.199 63.100 0.111 0.000 0.775 168 P CB -0.167 31.583 31.700 0.083 0.000 1.128 169 K N 0.035 120.500 120.400 0.109 0.000 2.336 169 K HA 0.062 4.379 4.320 -0.005 0.000 0.262 169 K C 0.024 176.740 176.600 0.193 0.000 0.992 169 K CA -0.047 56.304 56.287 0.106 0.000 0.927 169 K CB 0.590 33.126 32.500 0.060 0.000 0.956 169 K HN -0.211 nan 8.250 nan 0.000 0.495 170 D N 1.025 121.507 120.400 0.137 0.000 2.349 170 D HA 0.059 4.696 4.640 -0.005 0.000 0.214 170 D C -0.517 175.920 176.300 0.228 0.000 1.063 170 D CA 0.449 54.530 54.000 0.135 0.000 0.847 170 D CB 0.413 41.226 40.800 0.022 0.000 0.933 170 D HN 0.524 nan 8.370 nan 0.000 0.513 171 E N 0.014 120.336 120.200 0.204 0.000 2.299 171 E HA 0.626 4.973 4.350 -0.005 0.000 0.265 171 E C -0.414 176.204 176.600 0.031 0.000 0.911 171 E CA -0.579 55.898 56.400 0.128 0.000 0.789 171 E CB 2.765 32.486 29.700 0.036 0.000 1.246 171 E HN -0.100 nan 8.360 nan 0.000 0.427 172 I N 1.064 121.595 120.570 -0.064 0.000 2.569 172 I HA 0.259 4.426 4.170 -0.005 0.000 0.290 172 I C -0.714 175.252 176.117 -0.253 0.000 1.088 172 I CA -0.791 60.375 61.300 -0.223 0.000 1.047 172 I CB 2.435 40.228 38.000 -0.345 0.000 1.237 172 I HN 0.411 nan 8.210 nan 0.000 0.421 173 T N 5.159 119.523 114.554 -0.317 0.000 2.832 173 T HA 0.374 4.720 4.350 -0.005 0.000 0.296 173 T C -0.163 174.169 174.700 -0.613 0.000 0.968 173 T CA -0.254 61.578 62.100 -0.446 0.000 1.107 173 T CB 1.169 69.750 68.868 -0.479 0.000 0.916 173 T HN 0.190 nan 8.240 nan 0.000 0.517 174 V N 4.290 123.801 119.914 -0.671 0.000 2.448 174 V HA 0.337 4.454 4.120 -0.005 0.000 0.295 174 V C -1.027 174.719 176.094 -0.581 0.000 1.025 174 V CA -1.015 60.909 62.300 -0.627 0.000 0.859 174 V CB 1.074 32.426 31.823 -0.784 0.000 0.988 174 V HN 0.779 nan 8.190 nan 0.000 0.431 175 Y N 3.544 123.797 120.300 -0.078 0.000 2.383 175 Y HA 0.608 5.156 4.550 -0.004 0.000 0.344 175 Y C 1.127 177.064 175.900 0.062 0.000 0.986 175 Y CA 0.936 59.045 58.100 0.016 0.000 1.175 175 Y CB 0.962 39.453 38.460 0.051 0.000 1.152 175 Y HN 1.019 nan 8.280 nan 0.000 0.511 176 G N 1.684 110.600 108.800 0.194 0.000 2.562 176 G HA2 -0.358 3.599 3.960 -0.005 0.000 0.250 176 G HA3 -0.358 3.599 3.960 -0.005 0.000 0.250 176 G C 1.052 176.085 174.900 0.222 0.000 1.269 176 G CA 0.126 45.325 45.100 0.164 0.000 0.919 176 G HN 0.935 nan 8.290 nan 0.000 0.574 177 T N -1.790 112.855 114.554 0.152 0.000 2.951 177 T HA 0.347 4.693 4.350 -0.005 0.000 0.268 177 T C 2.745 177.578 174.700 0.222 0.000 1.073 177 T CA 2.078 64.265 62.100 0.145 0.000 1.134 177 T CB -0.272 68.632 68.868 0.061 0.000 0.884 177 T HN 2.836 nan 8.240 nan 0.000 0.479 178 G N 1.297 110.200 108.800 0.171 0.000 2.159 178 G HA2 -0.258 3.698 3.960 -0.005 0.000 0.256 178 G HA3 -0.258 3.698 3.960 -0.005 0.000 0.256 178 G C 0.507 175.484 174.900 0.129 0.000 0.977 178 G CA 0.363 45.547 45.100 0.141 0.000 0.652 178 G HN 0.619 nan 8.290 nan 0.000 0.531 179 E N 0.066 120.331 120.200 0.108 0.000 2.474 179 E HA 0.472 4.819 4.350 -0.005 0.000 0.195 179 E C 1.454 178.099 176.600 0.076 0.000 1.039 179 E CA 0.287 56.733 56.400 0.078 0.000 0.881 179 E CB 0.484 30.215 29.700 0.052 0.000 0.970 179 E HN 0.735 nan 8.360 nan 0.000 0.486 180 A N 1.986 124.871 122.820 0.107 0.000 2.440 180 A HA 0.157 4.474 4.320 -0.005 0.000 0.251 180 A C 0.038 177.717 177.584 0.159 0.000 1.089 180 A CA -0.123 51.977 52.037 0.105 0.000 0.779 180 A CB 0.318 19.379 19.000 0.101 0.000 1.022 180 A HN -0.008 nan 8.150 nan 0.000 0.492 181 K N 0.637 121.086 120.400 0.082 0.000 2.118 181 K HA 0.582 4.899 4.320 -0.005 0.000 0.264 181 K C -0.811 175.873 176.600 0.140 0.000 1.000 181 K CA 0.050 56.359 56.287 0.037 0.000 0.929 181 K CB 0.943 33.409 32.500 -0.056 0.000 1.021 181 K HN 0.672 nan 8.250 nan 0.000 0.463 182 F N -1.543 118.409 119.950 0.004 0.000 2.645 182 F HA 0.694 5.218 4.527 -0.005 0.000 0.310 182 F C -1.529 174.270 175.800 -0.001 0.000 1.102 182 F CA -1.369 56.622 58.000 -0.015 0.000 0.952 182 F CB 1.152 40.172 39.000 0.033 0.000 1.326 182 F HN 0.427 nan 8.300 nan 0.000 0.456 183 A N 3.962 126.887 122.820 0.174 0.000 2.318 183 A HA 0.865 5.182 4.320 -0.005 0.000 0.324 183 A C -0.742 176.997 177.584 0.258 0.000 1.170 183 A CA -0.709 51.381 52.037 0.088 0.000 0.810 183 A CB 1.078 20.095 19.000 0.029 0.000 1.198 183 A HN 1.084 nan 8.150 nan 0.000 0.484 184 M N 2.024 121.769 119.600 0.242 0.000 2.386 184 M HA 0.628 5.105 4.480 -0.005 0.000 0.293 184 M C -1.760 174.705 176.300 0.276 0.000 1.120 184 M CA -0.666 54.842 55.300 0.348 0.000 0.909 184 M CB 2.162 35.062 32.600 0.501 0.000 1.661 184 M HN 0.451 nan 8.290 nan 0.000 0.452 185 N N 1.736 120.643 118.700 0.345 0.000 2.269 185 N HA 0.343 5.080 4.740 -0.005 0.000 0.304 185 N C -1.852 173.920 175.510 0.437 0.000 1.072 185 N CA -0.469 52.794 53.050 0.354 0.000 0.802 185 N CB 1.899 40.582 38.487 0.328 0.000 1.348 185 N HN 0.721 nan 8.380 nan 0.000 0.484 186 Y N 1.865 122.318 120.300 0.255 0.000 2.620 186 Y HA -0.054 4.493 4.550 -0.005 0.000 0.330 186 Y C 1.467 177.378 175.900 0.018 0.000 1.186 186 Y CA 0.226 58.417 58.100 0.153 0.000 1.467 186 Y CB 0.508 39.047 38.460 0.132 0.000 1.262 186 Y HN 0.580 nan 8.280 nan 0.000 0.550 187 E N 2.508 122.521 120.200 -0.311 0.000 2.097 187 E HA -0.293 4.054 4.350 -0.005 0.000 0.196 187 E C 1.785 177.866 176.600 -0.865 0.000 1.000 187 E CA 2.186 58.169 56.400 -0.694 0.000 0.804 187 E CB 0.004 29.146 29.700 -0.929 0.000 0.740 187 E HN 0.768 nan 8.360 nan 0.000 0.454 188 Q N 0.328 119.465 119.800 -1.104 0.000 2.124 188 Q HA -0.153 4.184 4.340 -0.005 0.000 0.202 188 Q C 1.557 177.403 176.000 -0.257 0.000 0.977 188 Q CA 1.556 56.960 55.803 -0.664 0.000 0.850 188 Q CB 0.008 28.393 28.738 -0.588 0.000 0.901 188 Q HN 0.300 nan 8.270 nan 0.000 0.429 189 D N -0.286 120.038 120.400 -0.128 0.000 2.149 189 D HA -0.063 4.574 4.640 -0.005 0.000 0.201 189 D C 1.821 178.138 176.300 0.028 0.000 0.972 189 D CA 0.720 54.710 54.000 -0.016 0.000 0.835 189 D CB -0.048 40.772 40.800 0.034 0.000 0.966 189 D HN 0.265 nan 8.370 nan 0.000 0.476 190 I N 1.320 121.945 120.570 0.092 0.000 2.208 190 I HA -0.202 3.965 4.170 -0.005 0.000 0.245 190 I C 2.543 178.762 176.117 0.170 0.000 1.097 190 I CA 1.412 62.868 61.300 0.260 0.000 1.363 190 I CB -0.439 37.679 38.000 0.197 0.000 1.051 190 I HN 0.020 nan 8.210 nan 0.000 0.413 191 G N 0.856 109.650 108.800 -0.009 0.000 2.421 191 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.216 191 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.216 191 G C 1.633 176.536 174.900 0.005 0.000 1.171 191 G CA 0.600 45.691 45.100 -0.015 0.000 0.775 191 G HN 0.244 nan 8.290 nan 0.000 0.543 192 L N -0.720 120.483 121.223 -0.032 0.000 2.027 192 L HA 0.083 4.420 4.340 -0.005 0.000 0.206 192 L C 2.630 179.428 176.870 -0.121 0.000 1.074 192 L CA 1.540 56.318 54.840 -0.103 0.000 0.745 192 L CB -0.635 41.318 42.059 -0.177 0.000 0.898 192 L HN 0.299 nan 8.230 nan 0.000 0.433 193 Y N -0.389 119.810 120.300 -0.169 0.000 2.274 193 Y HA -0.245 4.302 4.550 -0.006 0.000 0.290 193 Y C 2.545 178.514 175.900 0.115 0.000 1.145 193 Y CA 1.977 60.002 58.100 -0.124 0.000 1.203 193 Y CB -0.738 37.497 38.460 -0.376 0.000 0.984 193 Y HN 0.203 nan 8.280 nan 0.000 0.533 194 T N 0.291 115.065 114.554 0.366 0.000 2.746 194 T HA -0.159 4.188 4.350 -0.005 0.000 0.267 194 T C 1.847 176.674 174.700 0.210 0.000 1.039 194 T CA 1.378 63.724 62.100 0.409 0.000 1.142 194 T CB -0.246 68.867 68.868 0.408 0.000 0.866 194 T HN 0.132 nan 8.240 nan 0.000 0.444 195 I N 1.294 121.912 120.570 0.081 0.000 2.226 195 I HA -0.090 4.077 4.170 -0.005 0.000 0.245 195 I C 2.340 178.441 176.117 -0.025 0.000 1.100 195 I CA 1.272 62.562 61.300 -0.015 0.000 1.374 195 I CB -0.960 37.000 38.000 -0.067 0.000 1.057 195 I HN 0.198 nan 8.210 nan 0.000 0.413 196 K N 0.926 121.296 120.400 -0.051 0.000 2.009 196 K HA -0.127 4.190 4.320 -0.005 0.000 0.210 196 K C 2.124 178.777 176.600 0.088 0.000 1.049 196 K CA 1.744 57.961 56.287 -0.116 0.000 0.929 196 K CB -0.940 31.271 32.500 -0.482 0.000 0.714 196 K HN 0.433 nan 8.250 nan 0.000 0.440 197 V N -1.039 119.007 119.914 0.221 0.000 2.759 197 V HA 0.008 4.125 4.120 -0.005 0.000 0.256 197 V C 2.260 178.447 176.094 0.155 0.000 1.080 197 V CA 1.591 64.049 62.300 0.264 0.000 1.101 197 V CB -1.033 30.992 31.823 0.336 0.000 0.698 197 V HN 0.146 nan 8.190 nan 0.000 0.477 198 A N 1.472 124.362 122.820 0.117 0.000 2.125 198 A HA -0.089 4.227 4.320 -0.005 0.000 0.219 198 A C 2.281 179.888 177.584 0.038 0.000 1.156 198 A CA 2.278 54.355 52.037 0.068 0.000 0.671 198 A CB -0.810 18.216 19.000 0.045 0.000 0.794 198 A HN 0.873 nan 8.150 nan 0.000 0.459 199 T N -4.450 110.132 114.554 0.047 0.000 3.004 199 T HA 0.144 4.490 4.350 -0.005 0.000 0.266 199 T C 0.148 174.891 174.700 0.070 0.000 0.986 199 T CA 0.114 62.245 62.100 0.052 0.000 0.902 199 T CB -0.066 68.846 68.868 0.073 0.000 1.118 199 T HN 0.187 nan 8.240 nan 0.000 0.522 200 D N 3.076 123.536 120.400 0.099 0.000 2.343 200 D HA 0.222 4.859 4.640 -0.005 0.000 0.255 200 D C -1.632 174.705 176.300 0.061 0.000 1.187 200 D CA -2.018 52.052 54.000 0.117 0.000 0.875 200 D CB 1.938 42.864 40.800 0.209 0.000 1.136 200 D HN 0.022 nan 8.370 nan 0.000 0.469 201 P HA -0.080 nan 4.420 nan 0.000 0.219 201 P C 0.982 178.276 177.300 -0.009 0.000 1.146 201 P CA 0.954 64.057 63.100 0.006 0.000 0.808 201 P CB 0.248 31.952 31.700 0.006 0.000 0.779 202 R N -0.797 119.706 120.500 0.005 0.000 2.285 202 R HA 0.071 4.408 4.340 -0.005 0.000 0.213 202 R C 1.695 177.985 176.300 -0.017 0.000 1.068 202 R CA 1.086 57.178 56.100 -0.012 0.000 1.004 202 R CB -0.404 29.885 30.300 -0.018 0.000 0.873 202 R HN 0.164 nan 8.270 nan 0.000 0.467 203 A N 0.472 123.290 122.820 -0.004 0.000 2.390 203 A HA 0.126 4.442 4.320 -0.005 0.000 0.232 203 A C 0.375 177.903 177.584 -0.092 0.000 1.233 203 A CA -0.475 51.554 52.037 -0.014 0.000 0.907 203 A CB 0.310 19.345 19.000 0.057 0.000 0.967 203 A HN 0.150 nan 8.150 nan 0.000 0.512 204 L N 1.189 122.346 121.223 -0.110 0.000 2.534 204 L HA 0.153 4.490 4.340 -0.005 0.000 0.271 204 L C -0.206 176.460 176.870 -0.340 0.000 1.178 204 L CA 0.644 55.367 54.840 -0.195 0.000 0.907 204 L CB -0.773 41.204 42.059 -0.137 0.000 1.164 204 L HN 0.447 nan 8.230 nan 0.000 0.482 205 N N 3.617 121.925 118.700 -0.654 0.000 2.727 205 N HA -0.220 4.517 4.740 -0.005 0.000 0.249 205 N C -0.492 174.621 175.510 -0.661 0.000 1.048 205 N CA 0.920 53.257 53.050 -1.189 0.000 0.714 205 N CB -0.768 37.260 38.487 -0.765 0.000 0.959 205 N HN 0.709 nan 8.380 nan 0.000 0.544 206 R N -1.140 119.111 120.500 -0.415 0.000 2.855 206 R HA 0.613 4.949 4.340 -0.005 0.000 0.266 206 R C -0.545 175.743 176.300 -0.021 0.000 1.034 206 R CA -0.881 55.144 56.100 -0.125 0.000 0.944 206 R CB 1.647 31.897 30.300 -0.084 0.000 1.219 206 R HN -0.093 nan 8.270 nan 0.000 0.474 207 V N 2.278 122.229 119.914 0.061 0.000 2.406 207 V HA 0.264 4.381 4.120 -0.005 0.000 0.272 207 V C -0.281 175.856 176.094 0.073 0.000 1.043 207 V CA -0.449 61.917 62.300 0.110 0.000 0.915 207 V CB 1.511 33.408 31.823 0.123 0.000 0.988 207 V HN 0.376 nan 8.190 nan 0.000 0.466 208 V N 7.137 127.092 119.914 0.070 0.000 2.417 208 V HA 0.526 4.643 4.120 -0.005 0.000 0.291 208 V C -0.144 175.986 176.094 0.060 0.000 1.024 208 V CA -0.413 61.944 62.300 0.094 0.000 0.861 208 V CB 1.753 33.673 31.823 0.163 0.000 0.985 208 V HN 0.659 nan 8.190 nan 0.000 0.436 209 I N 4.532 125.182 120.570 0.133 0.000 2.474 209 I HA 0.418 4.585 4.170 -0.005 0.000 0.294 209 I C -1.177 175.121 176.117 0.302 0.000 1.005 209 I CA -0.802 60.598 61.300 0.167 0.000 1.113 209 I CB 1.965 40.171 38.000 0.344 0.000 1.289 209 I HN 0.449 nan 8.210 nan 0.000 0.436 210 Y N 5.547 125.894 120.300 0.079 0.000 2.594 210 Y HA 0.382 4.929 4.550 -0.004 0.000 0.342 210 Y C 0.420 176.211 175.900 -0.181 0.000 1.010 210 Y CA -0.942 57.087 58.100 -0.117 0.000 1.270 210 Y CB 0.167 38.576 38.460 -0.085 0.000 1.125 210 Y HN 0.432 nan 8.280 nan 0.000 0.513 211 R N 4.951 125.441 120.500 -0.017 0.000 2.653 211 R HA 0.271 4.608 4.340 -0.005 0.000 0.269 211 R C -3.074 173.178 176.300 -0.080 0.000 1.603 211 R CA -1.581 54.518 56.100 -0.002 0.000 1.671 211 R CB 0.791 31.218 30.300 0.212 0.000 1.300 211 R HN 0.264 nan 8.270 nan 0.000 0.668 212 P HA 0.004 nan 4.420 nan 0.000 0.271 212 P C 0.622 177.884 177.300 -0.063 0.000 1.216 212 P CA 0.188 63.190 63.100 -0.162 0.000 0.776 212 P CB 1.550 33.105 31.700 -0.242 0.000 0.881 213 S N 1.179 116.872 115.700 -0.011 0.000 2.469 213 S HA -0.135 4.332 4.470 -0.005 0.000 0.238 213 S C 1.428 176.020 174.600 -0.013 0.000 0.998 213 S CA 1.575 59.772 58.200 -0.005 0.000 0.957 213 S CB -1.552 61.657 63.200 0.014 0.000 0.764 213 S HN 0.629 nan 8.310 nan 0.000 0.514 214 T N -1.666 112.887 114.554 -0.002 0.000 3.129 214 T HA 0.249 4.596 4.350 -0.005 0.000 0.251 214 T C 0.493 175.189 174.700 -0.006 0.000 1.117 214 T CA 0.147 62.251 62.100 0.007 0.000 1.034 214 T CB -0.452 68.439 68.868 0.038 0.000 0.968 214 T HN 0.398 nan 8.240 nan 0.000 0.526 215 N N 0.617 119.299 118.700 -0.030 0.000 2.351 215 N HA 0.424 5.161 4.740 -0.005 0.000 0.254 215 N C -1.000 174.458 175.510 -0.088 0.000 1.241 215 N CA -0.287 52.742 53.050 -0.035 0.000 0.883 215 N CB 0.550 39.027 38.487 -0.017 0.000 1.202 215 N HN 0.472 nan 8.380 nan 0.000 0.512 216 I N 0.859 121.356 120.570 -0.120 0.000 2.378 216 I HA 0.510 4.676 4.170 -0.005 0.000 0.291 216 I C -0.454 175.509 176.117 -0.256 0.000 0.992 216 I CA -0.663 60.525 61.300 -0.188 0.000 1.154 216 I CB 1.527 39.448 38.000 -0.131 0.000 1.315 216 I HN -0.029 nan 8.210 nan 0.000 0.448 217 I N 4.042 124.334 120.570 -0.464 0.000 3.176 217 I HA 0.419 4.586 4.170 -0.005 0.000 0.311 217 I C -0.763 175.014 176.117 -0.567 0.000 1.373 217 I CA -0.239 60.794 61.300 -0.445 0.000 0.938 217 I CB 2.763 40.521 38.000 -0.404 0.000 1.322 217 I HN 0.674 nan 8.210 nan 0.000 0.499 218 T N -0.406 113.999 114.554 -0.248 0.000 2.949 218 T HA 0.416 4.763 4.350 -0.005 0.000 0.287 218 T C 0.426 175.207 174.700 0.135 0.000 1.034 218 T CA -0.497 61.598 62.100 -0.009 0.000 1.018 218 T CB 1.849 70.738 68.868 0.035 0.000 1.135 218 T HN 0.701 nan 8.240 nan 0.000 0.532 219 Q N -0.140 119.827 119.800 0.278 0.000 2.096 219 Q HA -0.030 4.307 4.340 -0.005 0.000 0.204 219 Q C 2.162 178.198 176.000 0.059 0.000 0.982 219 Q CA 1.511 57.413 55.803 0.164 0.000 0.850 219 Q CB -0.508 28.262 28.738 0.053 0.000 0.901 219 Q HN 0.635 nan 8.270 nan 0.000 0.422 220 L N 0.499 121.757 121.223 0.058 0.000 2.046 220 L HA -0.204 4.133 4.340 -0.005 0.000 0.208 220 L C 2.151 179.046 176.870 0.041 0.000 1.077 220 L CA 1.271 56.137 54.840 0.043 0.000 0.747 220 L CB -0.403 41.693 42.059 0.061 0.000 0.896 220 L HN 0.264 nan 8.230 nan 0.000 0.432 221 E N -0.053 120.165 120.200 0.030 0.000 2.106 221 E HA -0.232 4.115 4.350 -0.005 0.000 0.192 221 E C 2.098 178.716 176.600 0.030 0.000 0.984 221 E CA 0.840 57.251 56.400 0.019 0.000 0.806 221 E CB -0.132 29.559 29.700 -0.014 0.000 0.750 221 E HN 0.244 nan 8.360 nan 0.000 0.458 222 L N 1.285 122.525 121.223 0.028 0.000 2.046 222 L HA -0.153 4.183 4.340 -0.005 0.000 0.208 222 L C 2.035 178.949 176.870 0.074 0.000 1.077 222 L CA 1.546 56.410 54.840 0.040 0.000 0.747 222 L CB -0.247 41.846 42.059 0.056 0.000 0.896 222 L HN 0.093 nan 8.230 nan 0.000 0.432 223 I N -1.195 119.408 120.570 0.055 0.000 2.179 223 I HA -0.297 3.869 4.170 -0.005 0.000 0.242 223 I C 2.395 178.614 176.117 0.170 0.000 1.088 223 I CA 1.379 62.733 61.300 0.091 0.000 1.357 223 I CB -0.458 37.558 38.000 0.026 0.000 1.051 223 I HN 0.208 nan 8.210 nan 0.000 0.409 224 S N 0.464 116.233 115.700 0.115 0.000 2.370 224 S HA -0.179 4.288 4.470 -0.005 0.000 0.226 224 S C 2.055 176.721 174.600 0.110 0.000 1.033 224 S CA 1.339 59.600 58.200 0.103 0.000 1.011 224 S CB -0.287 62.952 63.200 0.065 0.000 0.852 224 S HN 0.380 nan 8.310 nan 0.000 0.457 225 R N -0.239 120.332 120.500 0.118 0.000 2.115 225 R HA -0.034 4.303 4.340 -0.005 0.000 0.230 225 R C 2.200 178.616 176.300 0.193 0.000 1.111 225 R CA 1.110 57.283 56.100 0.122 0.000 0.976 225 R CB -0.239 30.123 30.300 0.103 0.000 0.870 225 R HN 0.593 nan 8.270 nan 0.000 0.445 226 W N 2.253 123.567 121.300 0.024 0.000 2.381 226 W HA -0.161 4.496 4.660 -0.004 0.000 0.301 226 W C 1.094 177.674 176.519 0.103 0.000 1.205 226 W CA 1.214 58.584 57.345 0.040 0.000 1.285 226 W CB 0.105 29.564 29.460 -0.002 0.000 1.133 226 W HN 0.136 nan 8.180 nan 0.000 0.521 227 E N 0.551 120.836 120.200 0.142 0.000 2.085 227 E HA -0.258 4.088 4.350 -0.005 0.000 0.194 227 E C 2.059 178.600 176.600 -0.098 0.000 0.994 227 E CA 1.644 58.057 56.400 0.021 0.000 0.801 227 E CB -0.280 29.486 29.700 0.110 0.000 0.743 227 E HN 0.307 nan 8.360 nan 0.000 0.453 228 K N 0.651 121.027 120.400 -0.040 0.000 2.097 228 K HA -0.099 4.218 4.320 -0.005 0.000 0.206 228 K C 2.113 178.652 176.600 -0.101 0.000 1.049 228 K CA 0.777 57.032 56.287 -0.053 0.000 0.933 228 K CB 0.041 32.536 32.500 -0.008 0.000 0.717 228 K HN -0.071 nan 8.250 nan 0.000 0.442 229 K N 1.015 121.337 120.400 -0.130 0.000 2.057 229 K HA -0.112 4.205 4.320 -0.005 0.000 0.207 229 K C 2.087 178.504 176.600 -0.305 0.000 1.049 229 K CA 1.312 57.491 56.287 -0.180 0.000 0.931 229 K CB -0.105 32.314 32.500 -0.136 0.000 0.714 229 K HN 0.399 nan 8.250 nan 0.000 0.440 230 I N -3.703 116.577 120.570 -0.483 0.000 3.956 230 I HA 0.305 4.472 4.170 -0.005 0.000 0.333 230 I C 0.681 176.630 176.117 -0.280 0.000 1.302 230 I CA 0.313 61.346 61.300 -0.445 0.000 1.122 230 I CB 0.195 37.782 38.000 -0.687 0.000 1.013 230 I HN 0.102 nan 8.210 nan 0.000 0.405 231 G N 2.490 111.152 108.800 -0.230 0.000 2.246 231 G HA2 -0.323 3.634 3.960 -0.005 0.000 0.273 231 G HA3 -0.323 3.634 3.960 -0.005 0.000 0.273 231 G C -0.047 174.735 174.900 -0.197 0.000 1.055 231 G CA 0.687 45.685 45.100 -0.170 0.000 0.851 231 G HN 0.706 nan 8.290 nan 0.000 0.500 232 K N -0.563 119.679 120.400 -0.264 0.000 2.469 232 K HA 0.608 4.925 4.320 -0.005 0.000 0.254 232 K C -0.581 175.744 176.600 -0.458 0.000 0.939 232 K CA -1.140 54.923 56.287 -0.373 0.000 0.812 232 K CB 1.161 33.374 32.500 -0.479 0.000 1.301 232 K HN -0.044 nan 8.250 nan 0.000 0.433 233 K N 2.894 123.022 120.400 -0.453 0.000 2.164 233 K HA 0.423 4.739 4.320 -0.005 0.000 0.258 233 K C -0.860 175.441 176.600 -0.498 0.000 0.951 233 K CA -0.439 55.650 56.287 -0.330 0.000 0.844 233 K CB 0.871 33.280 32.500 -0.153 0.000 1.099 233 K HN 0.390 nan 8.250 nan 0.000 0.435 234 F N 0.614 120.559 119.950 -0.008 0.000 2.538 234 F HA 0.380 4.905 4.527 -0.005 0.000 0.325 234 F C 0.771 176.562 175.800 -0.014 0.000 1.066 234 F CA -0.920 57.075 58.000 -0.008 0.000 0.946 234 F CB 1.530 40.531 39.000 0.002 0.000 1.199 234 F HN 0.212 nan 8.300 nan 0.000 0.473 235 K N 2.655 123.158 120.400 0.172 0.000 2.262 235 K HA 0.268 4.585 4.320 -0.005 0.000 0.282 235 K C -0.836 175.805 176.600 0.068 0.000 1.066 235 K CA -0.495 55.846 56.287 0.089 0.000 0.901 235 K CB 0.489 33.021 32.500 0.054 0.000 1.089 235 K HN 0.580 nan 8.250 nan 0.000 0.476 236 K N 5.119 125.546 120.400 0.046 0.000 2.310 236 K HA 0.214 4.531 4.320 -0.005 0.000 0.290 236 K C -0.367 176.211 176.600 -0.037 0.000 1.077 236 K CA -0.450 55.815 56.287 -0.037 0.000 0.922 236 K CB 0.662 33.139 32.500 -0.037 0.000 1.057 236 K HN 0.436 nan 8.250 nan 0.000 0.479 237 I N 4.660 125.158 120.570 -0.121 0.000 2.307 237 I HA 0.143 4.310 4.170 -0.005 0.000 0.289 237 I C 0.517 176.529 176.117 -0.175 0.000 1.021 237 I CA -0.458 60.796 61.300 -0.077 0.000 1.224 237 I CB 0.558 38.512 38.000 -0.077 0.000 1.376 237 I HN 0.502 nan 8.210 nan 0.000 0.470 238 H N 5.016 124.033 119.070 -0.089 0.000 2.511 238 H HA 0.429 4.982 4.556 -0.005 0.000 0.346 238 H C -0.575 174.705 175.328 -0.081 0.000 1.128 238 H CA -0.523 55.466 56.048 -0.098 0.000 1.342 238 H CB 2.613 32.344 29.762 -0.051 0.000 1.470 238 H HN 0.201 nan 8.280 nan 0.000 0.546 239 V N 5.416 125.344 119.914 0.023 0.000 2.304 239 V HA 0.157 4.274 4.120 -0.005 0.000 0.278 239 V C -2.102 174.056 176.094 0.108 0.000 1.018 239 V CA -1.833 60.497 62.300 0.050 0.000 0.814 239 V CB 0.962 32.815 31.823 0.049 0.000 1.021 239 V HN 0.622 nan 8.190 nan 0.000 0.440 240 P HA -0.028 nan 4.420 nan 0.000 0.266 240 P C 1.032 178.397 177.300 0.110 0.000 1.186 240 P CA 0.306 63.458 63.100 0.088 0.000 0.767 240 P CB 0.879 32.613 31.700 0.058 0.000 0.820 241 E N 2.917 123.183 120.200 0.109 0.000 2.058 241 E HA -0.292 4.055 4.350 -0.005 0.000 0.194 241 E C 1.507 178.190 176.600 0.139 0.000 0.997 241 E CA 1.674 58.159 56.400 0.142 0.000 0.801 241 E CB -0.091 29.683 29.700 0.122 0.000 0.746 241 E HN 0.632 nan 8.360 nan 0.000 0.450 242 E N 0.086 120.342 120.200 0.092 0.000 2.267 242 E HA -0.263 4.084 4.350 -0.005 0.000 0.197 242 E C 1.932 178.568 176.600 0.060 0.000 0.998 242 E CA 1.417 57.857 56.400 0.067 0.000 0.830 242 E CB -0.115 29.612 29.700 0.045 0.000 0.751 242 E HN 0.191 nan 8.360 nan 0.000 0.491 243 E N 1.171 121.414 120.200 0.072 0.000 2.076 243 E HA -0.100 4.247 4.350 -0.005 0.000 0.190 243 E C 1.966 178.612 176.600 0.076 0.000 0.979 243 E CA 0.886 57.325 56.400 0.065 0.000 0.807 243 E CB -0.092 29.649 29.700 0.069 0.000 0.761 243 E HN 0.297 nan 8.360 nan 0.000 0.454 244 I N 0.495 121.134 120.570 0.115 0.000 2.226 244 I HA -0.209 3.958 4.170 -0.005 0.000 0.245 244 I C 2.284 178.437 176.117 0.060 0.000 1.100 244 I CA 0.778 62.153 61.300 0.125 0.000 1.374 244 I CB -1.102 37.025 38.000 0.211 0.000 1.057 244 I HN 0.063 nan 8.210 nan 0.000 0.413 245 V N 1.432 121.372 119.914 0.042 0.000 2.343 245 V HA -0.268 3.849 4.120 -0.005 0.000 0.247 245 V C 2.854 178.928 176.094 -0.033 0.000 1.051 245 V CA 1.778 64.050 62.300 -0.047 0.000 1.036 245 V CB -1.181 30.612 31.823 -0.050 0.000 0.654 245 V HN 0.456 nan 8.190 nan 0.000 0.451 246 A N -0.018 122.800 122.820 -0.003 0.000 1.883 246 A HA -0.189 4.128 4.320 -0.005 0.000 0.217 246 A C 2.216 179.796 177.584 -0.007 0.000 1.186 246 A CA 1.953 53.987 52.037 -0.004 0.000 0.624 246 A CB -0.614 18.392 19.000 0.009 0.000 0.822 246 A HN 0.511 nan 8.150 nan 0.000 0.444 247 L N 0.034 121.259 121.223 0.003 0.000 2.081 247 L HA -0.211 4.126 4.340 -0.005 0.000 0.212 247 L C 2.945 179.803 176.870 -0.020 0.000 1.080 247 L CA 1.924 56.765 54.840 0.001 0.000 0.754 247 L CB -1.146 40.924 42.059 0.018 0.000 0.893 247 L HN 0.683 nan 8.230 nan 0.000 0.433 248 T N -3.212 111.320 114.554 -0.038 0.000 3.007 248 T HA -0.156 4.190 4.350 -0.005 0.000 0.270 248 T C 1.661 176.329 174.700 -0.053 0.000 1.107 248 T CA 0.966 63.030 62.100 -0.060 0.000 1.118 248 T CB -0.120 68.695 68.868 -0.088 0.000 0.889 248 T HN 0.353 nan 8.240 nan 0.000 0.506 249 K N 0.619 120.994 120.400 -0.041 0.000 2.334 249 K HA 0.115 4.432 4.320 -0.005 0.000 0.195 249 K C 2.351 178.936 176.600 -0.025 0.000 1.045 249 K CA 0.869 57.135 56.287 -0.035 0.000 1.004 249 K CB 0.291 32.771 32.500 -0.032 0.000 0.837 249 K HN 0.715 nan 8.250 nan 0.000 0.510 250 E N 0.669 120.858 120.200 -0.020 0.000 2.288 250 E HA 0.094 4.441 4.350 -0.005 0.000 0.200 250 E C 0.371 176.964 176.600 -0.012 0.000 0.880 250 E CA -0.253 56.140 56.400 -0.012 0.000 0.971 250 E CB -0.169 29.528 29.700 -0.006 0.000 0.954 250 E HN -0.015 nan 8.360 nan 0.000 0.489 251 L N 4.360 125.576 121.223 -0.011 0.000 2.559 251 L HA 0.094 4.431 4.340 -0.005 0.000 0.282 251 L C -1.808 175.052 176.870 -0.018 0.000 1.232 251 L CA -1.252 53.582 54.840 -0.010 0.000 0.885 251 L CB -0.042 42.010 42.059 -0.011 0.000 1.131 251 L HN 0.143 nan 8.230 nan 0.000 0.498 252 P HA 0.112 nan 4.420 nan 0.000 0.279 252 P C -0.950 176.338 177.300 -0.020 0.000 1.276 252 P CA -0.673 62.419 63.100 -0.014 0.000 0.801 252 P CB 0.851 32.548 31.700 -0.005 0.000 1.127 253 E N 0.813 121.000 120.200 -0.021 0.000 2.331 253 E HA 0.126 4.473 4.350 -0.005 0.000 0.272 253 E C -1.363 175.238 176.600 0.002 0.000 1.036 253 E CA -1.845 54.540 56.400 -0.025 0.000 0.864 253 E CB 0.690 30.375 29.700 -0.025 0.000 1.035 253 E HN 0.297 nan 8.360 nan 0.000 0.408 254 P HA 0.074 nan 4.420 nan 0.000 0.255 254 P C 0.089 177.367 177.300 -0.037 0.000 1.248 254 P CA 0.236 63.336 63.100 0.000 0.000 0.807 254 P CB 0.470 32.228 31.700 0.098 0.000 1.150 255 E N 1.776 121.969 120.200 -0.013 0.000 2.160 255 E HA -0.180 4.167 4.350 -0.005 0.000 0.195 255 E C 1.703 178.268 176.600 -0.058 0.000 0.991 255 E CA 1.519 57.911 56.400 -0.013 0.000 0.810 255 E CB -0.564 29.140 29.700 0.007 0.000 0.742 255 E HN 0.432 nan 8.360 nan 0.000 0.466 256 N N 0.351 119.002 118.700 -0.081 0.000 2.494 256 N HA -0.073 4.663 4.740 -0.005 0.000 0.182 256 N C 1.466 176.867 175.510 -0.181 0.000 1.076 256 N CA 0.613 53.602 53.050 -0.102 0.000 0.908 256 N CB -0.305 38.134 38.487 -0.081 0.000 0.967 256 N HN 0.236 nan 8.380 nan 0.000 0.449 257 I N 0.826 121.229 120.570 -0.278 0.000 2.202 257 I HA -0.105 4.062 4.170 -0.005 0.000 0.242 257 I C -0.615 175.170 176.117 -0.552 0.000 1.091 257 I CA 1.034 62.047 61.300 -0.479 0.000 1.368 257 I CB -1.320 36.206 38.000 -0.789 0.000 1.058 257 I HN 0.072 nan 8.210 nan 0.000 0.410 258 P HA -0.159 nan 4.420 nan 0.000 0.216 258 P C 1.804 178.953 177.300 -0.251 0.000 1.150 258 P CA 1.331 64.236 63.100 -0.325 0.000 0.837 258 P CB -0.000 31.639 31.700 -0.101 0.000 0.786 259 I N -0.410 120.054 120.570 -0.178 0.000 2.226 259 I HA -0.176 3.990 4.170 -0.005 0.000 0.245 259 I C 2.213 178.244 176.117 -0.143 0.000 1.100 259 I CA 1.618 62.846 61.300 -0.120 0.000 1.374 259 I CB -1.914 36.052 38.000 -0.057 0.000 1.057 259 I HN -0.082 nan 8.210 nan 0.000 0.413 260 A N 1.035 123.741 122.820 -0.189 0.000 1.933 260 A HA -0.144 4.172 4.320 -0.005 0.000 0.218 260 A C 2.383 179.808 177.584 -0.264 0.000 1.175 260 A CA 1.276 53.212 52.037 -0.168 0.000 0.628 260 A CB -0.704 18.211 19.000 -0.143 0.000 0.814 260 A HN 0.374 nan 8.150 nan 0.000 0.444 261 I N -0.326 119.935 120.570 -0.514 0.000 2.252 261 I HA -0.243 3.923 4.170 -0.005 0.000 0.245 261 I C 2.306 178.124 176.117 -0.497 0.000 1.102 261 I CA 1.006 61.839 61.300 -0.778 0.000 1.385 261 I CB -0.325 37.169 38.000 -0.844 0.000 1.064 261 I HN 0.292 nan 8.210 nan 0.000 0.414 262 L N -0.099 120.924 121.223 -0.333 0.000 2.083 262 L HA -0.273 4.064 4.340 -0.005 0.000 0.209 262 L C 2.774 179.543 176.870 -0.168 0.000 1.083 262 L CA 1.335 56.036 54.840 -0.233 0.000 0.752 262 L CB -0.977 40.891 42.059 -0.319 0.000 0.899 262 L HN 0.432 nan 8.230 nan 0.000 0.433 263 H N -0.465 118.493 119.070 -0.186 0.000 2.357 263 H HA -0.223 4.330 4.556 -0.005 0.000 0.301 263 H C 2.414 177.664 175.328 -0.130 0.000 1.082 263 H CA 2.079 58.069 56.048 -0.096 0.000 1.342 263 H CB -0.092 29.632 29.762 -0.063 0.000 1.389 263 H HN 0.460 nan 8.280 nan 0.000 0.511 264 C N 0.685 119.966 119.300 -0.031 0.000 2.432 264 C HA -0.076 4.381 4.460 -0.005 0.000 0.277 264 C C 3.035 177.868 174.990 -0.262 0.000 1.249 264 C CA 0.897 59.882 59.018 -0.055 0.000 1.725 264 C CB -1.304 26.448 27.740 0.021 0.000 2.028 264 C HN 0.540 nan 8.230 nan 0.000 0.477 265 L N -0.739 120.149 121.223 -0.559 0.000 2.095 265 L HA 0.071 4.407 4.340 -0.005 0.000 0.204 265 L C 1.964 178.280 176.870 -0.925 0.000 1.080 265 L CA 1.435 55.708 54.840 -0.945 0.000 0.759 265 L CB -0.547 40.452 42.059 -1.767 0.000 0.914 265 L HN 0.259 nan 8.230 nan 0.000 0.439 266 F N -1.655 118.134 119.950 -0.267 0.000 2.678 266 F HA 0.246 4.770 4.527 -0.005 0.000 0.305 266 F C 1.757 177.496 175.800 -0.101 0.000 1.090 266 F CA 0.023 57.918 58.000 -0.176 0.000 1.272 266 F CB -0.002 38.879 39.000 -0.198 0.000 1.060 266 F HN -0.112 nan 8.300 nan 0.000 0.576 267 I N -0.892 119.620 120.570 -0.097 0.000 3.570 267 I HA 0.004 4.171 4.170 -0.005 0.000 0.270 267 I C 1.709 177.701 176.117 -0.209 0.000 1.162 267 I CA 0.514 61.706 61.300 -0.181 0.000 1.413 267 I CB 0.142 37.885 38.000 -0.429 0.000 1.437 267 I HN -0.138 nan 8.210 nan 0.000 0.457 268 D N 1.159 121.387 120.400 -0.286 0.000 2.277 268 D HA -0.015 4.621 4.640 -0.005 0.000 0.208 268 D C 1.366 177.625 176.300 -0.068 0.000 0.962 268 D CA 1.160 55.082 54.000 -0.130 0.000 0.865 268 D CB 0.118 40.889 40.800 -0.049 0.000 0.939 268 D HN 0.354 nan 8.370 nan 0.000 0.510 269 G N -0.201 108.550 108.800 -0.083 0.000 2.295 269 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.287 269 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.287 269 G C 1.116 175.989 174.900 -0.045 0.000 1.055 269 G CA 0.687 45.762 45.100 -0.043 0.000 0.922 269 G HN 0.561 nan 8.290 nan 0.000 0.503 270 A N -0.329 122.458 122.820 -0.055 0.000 2.024 270 A HA 0.052 4.369 4.320 -0.005 0.000 0.220 270 A C 2.594 180.209 177.584 0.051 0.000 1.164 270 A CA 2.707 54.750 52.037 0.009 0.000 0.643 270 A CB -0.606 18.402 19.000 0.013 0.000 0.806 270 A HN 1.715 nan 8.150 nan 0.000 0.451 271 T N -4.706 109.840 114.554 -0.013 0.000 3.113 271 T HA 0.169 4.516 4.350 -0.005 0.000 0.256 271 T C 1.064 175.667 174.700 -0.163 0.000 1.131 271 T CA 0.920 63.023 62.100 0.005 0.000 1.074 271 T CB 0.006 68.879 68.868 0.008 0.000 0.944 271 T HN 0.217 nan 8.240 nan 0.000 0.516 272 M N 1.437 120.920 119.600 -0.196 0.000 2.410 272 M HA 0.316 4.792 4.480 -0.005 0.000 0.376 272 M C 1.459 177.574 176.300 -0.308 0.000 1.051 272 M CA 0.122 55.230 55.300 -0.320 0.000 0.949 272 M CB 0.425 32.918 32.600 -0.178 0.000 1.577 272 M HN 0.452 nan 8.290 nan 0.000 0.560 273 S N -0.064 115.511 115.700 -0.207 0.000 2.593 273 S HA 0.092 4.559 4.470 -0.005 0.000 0.217 273 S C 0.215 174.790 174.600 -0.041 0.000 0.966 273 S CA -0.253 57.897 58.200 -0.084 0.000 0.914 273 S CB -0.611 62.599 63.200 0.016 0.000 0.776 273 S HN 0.453 nan 8.310 nan 0.000 0.523 274 Y N -1.120 119.107 120.300 -0.122 0.000 2.605 274 Y HA 0.820 5.367 4.550 -0.005 0.000 0.343 274 Y C -1.059 174.705 175.900 -0.227 0.000 1.036 274 Y CA -1.761 56.258 58.100 -0.135 0.000 1.065 274 Y CB 0.599 38.995 38.460 -0.107 0.000 1.288 274 Y HN -0.161 nan 8.280 nan 0.000 0.481 275 D N 1.123 121.530 120.400 0.013 0.000 2.217 275 D HA 0.280 4.916 4.640 -0.005 0.000 0.248 275 D C -0.774 175.556 176.300 0.050 0.000 1.008 275 D CA -0.258 53.673 54.000 -0.115 0.000 0.914 275 D CB 1.390 42.172 40.800 -0.030 0.000 1.182 275 D HN 0.357 nan 8.370 nan 0.000 0.451 276 F N 1.092 121.138 119.950 0.161 0.000 2.563 276 F HA 0.077 4.601 4.527 -0.006 0.000 0.363 276 F C 1.580 177.441 175.800 0.101 0.000 1.123 276 F CA 0.206 58.303 58.000 0.161 0.000 1.307 276 F CB 0.336 39.398 39.000 0.103 0.000 1.115 276 F HN -0.123 nan 8.300 nan 0.000 0.592 277 K N 1.867 122.445 120.400 0.297 0.000 2.109 277 K HA 0.152 4.469 4.320 -0.005 0.000 0.243 277 K C 1.084 177.761 176.600 0.128 0.000 1.006 277 K CA -0.818 55.562 56.287 0.156 0.000 0.917 277 K CB 0.798 33.357 32.500 0.099 0.000 1.081 277 K HN 0.470 nan 8.250 nan 0.000 0.468 278 E N 1.143 121.391 120.200 0.080 0.000 2.070 278 E HA -0.202 4.144 4.350 -0.005 0.000 0.197 278 E C 0.954 177.577 176.600 0.038 0.000 1.004 278 E CA 1.538 57.970 56.400 0.054 0.000 0.805 278 E CB -0.120 29.603 29.700 0.038 0.000 0.744 278 E HN 0.459 nan 8.360 nan 0.000 0.451 279 N N 1.423 120.146 118.700 0.038 0.000 2.398 279 N HA -0.022 4.714 4.740 -0.005 0.000 0.188 279 N C -0.157 175.367 175.510 0.023 0.000 1.122 279 N CA 0.205 53.268 53.050 0.022 0.000 0.866 279 N CB 0.162 38.661 38.487 0.020 0.000 0.970 279 N HN 0.113 nan 8.380 nan 0.000 0.462 280 D N 0.468 120.897 120.400 0.047 0.000 2.382 280 D HA 0.132 4.769 4.640 -0.005 0.000 0.240 280 D C 0.069 176.346 176.300 -0.038 0.000 1.146 280 D CA 0.193 54.221 54.000 0.047 0.000 0.897 280 D CB 1.785 42.676 40.800 0.153 0.000 1.197 280 D HN -0.250 nan 8.370 nan 0.000 0.432 281 V N 2.100 121.986 119.914 -0.046 0.000 2.483 281 V HA 0.131 4.247 4.120 -0.005 0.000 0.297 281 V C 0.088 176.116 176.094 -0.110 0.000 1.027 281 V CA -0.766 61.484 62.300 -0.082 0.000 0.855 281 V CB 1.868 33.681 31.823 -0.016 0.000 0.995 281 V HN 0.379 nan 8.190 nan 0.000 0.424 282 E N 3.353 123.403 120.200 -0.249 0.000 2.115 282 E HA 0.452 4.798 4.350 -0.005 0.000 0.282 282 E C 0.921 177.500 176.600 -0.035 0.000 0.987 282 E CA 0.037 56.301 56.400 -0.226 0.000 0.797 282 E CB 1.995 31.375 29.700 -0.534 0.000 1.086 282 E HN 0.757 nan 8.360 nan 0.000 0.397 283 A N 3.675 126.577 122.820 0.137 0.000 1.978 283 A HA -0.218 4.099 4.320 -0.005 0.000 0.220 283 A C 2.048 179.758 177.584 0.210 0.000 1.170 283 A CA 2.072 54.242 52.037 0.222 0.000 0.636 283 A CB -0.515 18.714 19.000 0.383 0.000 0.810 283 A HN 0.678 nan 8.150 nan 0.000 0.448 284 S N -0.137 115.651 115.700 0.147 0.000 2.469 284 S HA -0.155 4.312 4.470 -0.005 0.000 0.238 284 S C 1.719 176.413 174.600 0.158 0.000 0.998 284 S CA 1.901 60.240 58.200 0.232 0.000 0.957 284 S CB -1.206 62.072 63.200 0.131 0.000 0.764 284 S HN 0.850 nan 8.310 nan 0.000 0.514 285 T N -0.722 113.859 114.554 0.046 0.000 3.100 285 T HA 0.310 4.657 4.350 -0.005 0.000 0.253 285 T C 1.568 176.219 174.700 -0.082 0.000 1.118 285 T CA 0.133 62.227 62.100 -0.011 0.000 1.058 285 T CB -0.465 68.370 68.868 -0.054 0.000 0.953 285 T HN 0.403 nan 8.240 nan 0.000 0.515 286 L N -0.937 120.180 121.223 -0.177 0.000 2.131 286 L HA 0.228 4.565 4.340 -0.005 0.000 0.206 286 L C 0.038 176.482 176.870 -0.711 0.000 1.087 286 L CA 0.558 55.069 54.840 -0.549 0.000 0.767 286 L CB -0.103 41.379 42.059 -0.960 0.000 0.917 286 L HN 0.283 nan 8.230 nan 0.000 0.441 287 Y N -0.528 119.829 120.300 0.095 0.000 2.338 287 Y HA 0.290 4.837 4.550 -0.006 0.000 0.328 287 Y C -1.612 174.308 175.900 0.033 0.000 0.965 287 Y CA -2.895 55.219 58.100 0.024 0.000 1.208 287 Y CB 0.338 38.757 38.460 -0.068 0.000 1.132 287 Y HN -0.144 nan 8.280 nan 0.000 0.469 288 P HA -0.163 nan 4.420 nan 0.000 0.226 288 P C 0.713 178.061 177.300 0.080 0.000 1.153 288 P CA 1.328 64.480 63.100 0.087 0.000 0.777 288 P CB 0.511 32.245 31.700 0.057 0.000 0.794 289 E N -0.001 120.247 120.200 0.079 0.000 2.478 289 E HA 0.048 4.395 4.350 -0.005 0.000 0.194 289 E C 0.506 177.116 176.600 0.017 0.000 1.045 289 E CA 0.188 56.608 56.400 0.034 0.000 0.868 289 E CB -0.230 29.473 29.700 0.005 0.000 0.885 289 E HN 0.311 nan 8.360 nan 0.000 0.505 290 L N 0.788 122.039 121.223 0.047 0.000 2.309 290 L HA 0.540 4.877 4.340 -0.005 0.000 0.261 290 L C -0.636 176.321 176.870 0.145 0.000 1.021 290 L CA -1.325 53.524 54.840 0.015 0.000 0.823 290 L CB 1.882 43.832 42.059 -0.181 0.000 1.366 290 L HN -0.091 nan 8.230 nan 0.000 0.423 291 K N 0.016 120.512 120.400 0.159 0.000 2.568 291 K HA 0.527 4.843 4.320 -0.005 0.000 0.273 291 K C -1.518 175.207 176.600 0.209 0.000 0.951 291 K CA -0.544 55.884 56.287 0.236 0.000 0.854 291 K CB 0.966 33.569 32.500 0.171 0.000 1.424 291 K HN 0.155 nan 8.250 nan 0.000 0.427 292 F N 1.498 121.538 119.950 0.149 0.000 2.443 292 F HA 0.257 4.780 4.527 -0.006 0.000 0.353 292 F C 0.607 176.465 175.800 0.097 0.000 1.101 292 F CA 0.177 58.233 58.000 0.093 0.000 1.226 292 F CB 1.379 40.354 39.000 -0.043 0.000 1.140 292 F HN 0.477 nan 8.300 nan 0.000 0.557 293 T N 2.159 116.883 114.554 0.283 0.000 2.867 293 T HA 0.112 4.458 4.350 -0.005 0.000 0.297 293 T C 0.514 175.305 174.700 0.151 0.000 0.989 293 T CA -0.306 61.890 62.100 0.159 0.000 1.159 293 T CB 0.106 69.012 68.868 0.063 0.000 0.928 293 T HN 0.729 nan 8.240 nan 0.000 0.538 294 T N 1.022 115.637 114.554 0.101 0.000 2.788 294 T HA 0.344 4.691 4.350 -0.005 0.000 0.287 294 T C 1.701 176.439 174.700 0.063 0.000 1.007 294 T CA -0.873 61.277 62.100 0.084 0.000 1.005 294 T CB 0.425 69.334 68.868 0.068 0.000 1.012 294 T HN 0.452 nan 8.240 nan 0.000 0.530 295 I N 0.215 120.818 120.570 0.055 0.000 2.286 295 I HA -0.140 4.027 4.170 -0.005 0.000 0.248 295 I C 2.650 178.802 176.117 0.059 0.000 1.115 295 I CA 1.538 62.869 61.300 0.052 0.000 1.392 295 I CB -0.340 37.675 38.000 0.025 0.000 1.065 295 I HN 0.825 nan 8.210 nan 0.000 0.418 296 D N 0.764 121.197 120.400 0.055 0.000 2.144 296 D HA -0.182 4.455 4.640 -0.005 0.000 0.200 296 D C 1.922 178.264 176.300 0.070 0.000 0.978 296 D CA 1.193 55.233 54.000 0.066 0.000 0.833 296 D CB 0.159 40.992 40.800 0.056 0.000 0.961 296 D HN 0.436 nan 8.370 nan 0.000 0.470 297 E N 0.131 120.362 120.200 0.052 0.000 2.150 297 E HA -0.111 4.235 4.350 -0.005 0.000 0.193 297 E C 2.419 179.029 176.600 0.016 0.000 0.985 297 E CA 0.304 56.725 56.400 0.036 0.000 0.814 297 E CB 0.101 29.812 29.700 0.018 0.000 0.752 297 E HN 0.324 nan 8.360 nan 0.000 0.466 298 L N 0.631 121.863 121.223 0.015 0.000 2.056 298 L HA -0.186 4.151 4.340 -0.005 0.000 0.207 298 L C 2.412 179.408 176.870 0.209 0.000 1.078 298 L CA 0.905 55.772 54.840 0.044 0.000 0.749 298 L CB -0.301 41.803 42.059 0.075 0.000 0.901 298 L HN 0.177 nan 8.230 nan 0.000 0.433 299 L N -0.616 120.713 121.223 0.176 0.000 2.083 299 L HA -0.226 4.111 4.340 -0.005 0.000 0.209 299 L C 2.156 179.198 176.870 0.287 0.000 1.083 299 L CA 0.962 55.965 54.840 0.272 0.000 0.752 299 L CB -0.650 41.572 42.059 0.271 0.000 0.899 299 L HN 0.296 nan 8.230 nan 0.000 0.433 300 D N 0.329 120.814 120.400 0.142 0.000 2.144 300 D HA -0.136 4.501 4.640 -0.005 0.000 0.199 300 D C 2.278 178.582 176.300 0.006 0.000 0.984 300 D CA 1.168 55.175 54.000 0.013 0.000 0.834 300 D CB -0.029 40.808 40.800 0.061 0.000 0.955 300 D HN 0.310 nan 8.370 nan 0.000 0.465 301 I N -0.118 120.511 120.570 0.098 0.000 2.286 301 I HA -0.255 3.911 4.170 -0.005 0.000 0.248 301 I C 1.906 178.049 176.117 0.043 0.000 1.115 301 I CA 0.776 62.115 61.300 0.064 0.000 1.392 301 I CB -0.164 37.819 38.000 -0.028 0.000 1.065 301 I HN -0.101 nan 8.210 nan 0.000 0.418 302 F N -0.134 119.869 119.950 0.090 0.000 2.407 302 F HA -0.116 4.408 4.527 -0.006 0.000 0.299 302 F C 2.211 178.159 175.800 0.247 0.000 1.097 302 F CA 0.851 58.935 58.000 0.141 0.000 1.422 302 F CB -0.338 38.672 39.000 0.017 0.000 1.067 302 F HN -0.174 nan 8.300 nan 0.000 0.539 303 V N -1.174 118.911 119.914 0.285 0.000 2.446 303 V HA -0.234 3.883 4.120 -0.005 0.000 0.244 303 V C 1.900 178.018 176.094 0.040 0.000 1.039 303 V CA 1.930 64.293 62.300 0.104 0.000 1.045 303 V CB -0.626 31.083 31.823 -0.190 0.000 0.681 303 V HN 0.356 nan 8.190 nan 0.000 0.459 304 H N -1.142 118.010 119.070 0.136 0.000 2.399 304 H HA 0.107 4.660 4.556 -0.005 0.000 0.300 304 H C 0.523 175.886 175.328 0.058 0.000 1.048 304 H CA 1.065 57.162 56.048 0.082 0.000 1.370 304 H CB 0.540 30.340 29.762 0.063 0.000 1.428 304 H HN 0.324 nan 8.280 nan 0.000 0.534 305 D N 0.106 120.594 120.400 0.147 0.000 2.978 305 D HA 0.094 4.731 4.640 -0.005 0.000 0.268 305 D C -2.802 173.469 176.300 -0.049 0.000 1.252 305 D CA -1.741 52.297 54.000 0.062 0.000 0.771 305 D CB 0.557 41.398 40.800 0.068 0.000 1.361 305 D HN 0.021 nan 8.370 nan 0.000 0.558 306 P HA 0.196 nan 4.420 nan 0.000 0.264 306 P C -2.399 174.746 177.300 -0.259 0.000 1.193 306 P CA -0.809 62.081 63.100 -0.351 0.000 0.763 306 P CB 0.375 32.025 31.700 -0.084 0.000 0.810 307 P HA 0.270 nan 4.420 nan 0.000 0.278 307 P C -2.395 174.905 177.300 0.001 0.000 1.238 307 P CA -1.960 61.077 63.100 -0.106 0.000 0.794 307 P CB -0.335 31.342 31.700 -0.038 0.000 0.955 308 P HA 0.167 nan 4.420 nan 0.000 0.272 308 P C -2.249 175.092 177.300 0.070 0.000 1.223 308 P CA -1.186 61.929 63.100 0.025 0.000 0.784 308 P CB -0.745 30.953 31.700 -0.002 0.000 0.923 309 P HA 0.303 nan 4.420 nan 0.000 0.274 309 P C -0.932 176.306 177.300 -0.103 0.000 1.237 309 P CA -0.123 62.965 63.100 -0.019 0.000 0.793 309 P CB 0.716 32.392 31.700 -0.040 0.000 0.977 310 A N 0.528 123.182 122.820 -0.276 0.000 2.566 310 A HA 0.636 4.953 4.320 -0.005 0.000 0.292 310 A C -0.935 176.360 177.584 -0.482 0.000 1.112 310 A CA -0.595 51.242 52.037 -0.334 0.000 0.707 310 A CB 1.526 20.253 19.000 -0.455 0.000 1.302 310 A HN 0.441 nan 8.150 nan 0.000 0.409 311 S N -0.067 115.499 115.700 -0.223 0.000 2.733 311 S HA 0.628 5.095 4.470 -0.005 0.000 0.294 311 S C -0.029 174.556 174.600 -0.025 0.000 1.149 311 S CA 0.137 58.281 58.200 -0.093 0.000 1.034 311 S CB 0.797 63.981 63.200 -0.027 0.000 1.015 311 S HN 1.916 nan 8.310 nan 0.000 0.486 312 A N 3.505 126.344 122.820 0.032 0.000 2.448 312 A HA 0.676 4.993 4.320 -0.005 0.000 0.239 312 A C 0.637 177.896 177.584 -0.541 0.000 1.080 312 A CA 0.101 51.981 52.037 -0.262 0.000 0.779 312 A CB -0.035 18.722 19.000 -0.405 0.000 1.026 312 A HN 1.275 nan 8.150 nan 0.000 0.499 313 A N 0.696 123.229 122.820 -0.478 0.000 2.331 313 A HA 0.705 5.022 4.320 -0.005 0.000 0.283 313 A C -0.585 176.676 177.584 -0.538 0.000 1.142 313 A CA -0.113 51.715 52.037 -0.349 0.000 0.812 313 A CB -0.084 18.853 19.000 -0.105 0.000 1.074 313 A HN 0.654 nan 8.150 nan 0.000 0.497 314 F N 0.000 120.009 119.950 0.099 0.000 2.286 314 F HA 0.000 4.522 4.527 -0.009 0.000 0.279 314 F CA 0.000 58.043 58.000 0.072 0.000 1.383 314 F CB 0.000 39.007 39.000 0.012 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574