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 1m75_1_A DATA FIRST_RESID 12 DATA SEQUENCE KIIVKHVTVI GGGLMGAGIA QVAAATGHTV VLVDQTEDIL AKSKKGIEES DATA SEQUENCE LRKVAKKKFA ENPKAGDEFV EKTLSTIATS TDAASVVHST DLVVEAIVEN DATA SEQUENCE LKVKNELFKR LDKFAAEHTI FASNTSSLQI TSIANATTRQ DRFAGLHFFN DATA SEQUENCE PVPVMKLVEV IKTPMTSQKT FESLVDFSKA LGKHPVSCKD TPGFIVSRLL DATA SEQUENCE VPYLMEAIRL YERGDASKED IDTAMKLGAG YPMGPFELLD YVGLDTTKFI DATA SEQUENCE VDGWHEMDAE NPLHQPSPSL NKLVAENKFG KKTGEGFYKY K 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.627 176.600 0.045 0.000 0.988 12 K CA 0.000 56.310 56.287 0.039 0.000 0.838 12 K CB 0.000 32.520 32.500 0.034 0.000 1.064 13 I N -0.011 120.592 120.570 0.054 0.000 2.529 13 I HA 0.476 4.561 4.170 -0.142 0.000 0.284 13 I C -0.398 175.755 176.117 0.060 0.000 1.082 13 I CA -0.564 60.781 61.300 0.074 0.000 1.406 13 I CB 0.497 38.566 38.000 0.115 0.000 1.405 13 I HN 0.125 nan 8.210 nan 0.000 0.548 14 I N 6.899 127.511 120.570 0.071 0.000 2.342 14 I HA 0.206 4.290 4.170 -0.142 0.000 0.291 14 I C 0.104 176.273 176.117 0.087 0.000 1.010 14 I CA -0.348 61.000 61.300 0.080 0.000 1.308 14 I CB 1.442 39.490 38.000 0.080 0.000 1.400 14 I HN 0.375 nan 8.210 nan 0.000 0.488 15 V N 8.053 128.018 119.914 0.085 0.000 2.455 15 V HA 0.198 4.232 4.120 -0.142 0.000 0.273 15 V C 0.952 177.166 176.094 0.200 0.000 1.045 15 V CA 0.130 62.441 62.300 0.017 0.000 0.976 15 V CB 0.446 32.073 31.823 -0.327 0.000 0.993 15 V HN 0.781 nan 8.190 nan 0.000 0.475 16 K N 2.197 122.701 120.400 0.172 0.000 2.494 16 K HA 0.172 4.407 4.320 -0.142 0.000 0.201 16 K C 0.204 176.943 176.600 0.233 0.000 1.338 16 K CA -0.250 56.178 56.287 0.233 0.000 0.935 16 K CB 0.457 33.049 32.500 0.154 0.000 1.514 16 K HN 0.669 nan 8.250 nan 0.000 0.490 17 H N 1.473 120.588 119.070 0.075 0.000 2.594 17 H HA 0.326 4.811 4.556 -0.119 0.000 0.304 17 H C -1.367 173.953 175.328 -0.013 0.000 1.068 17 H CA -0.334 55.743 56.048 0.049 0.000 1.308 17 H CB 0.582 30.373 29.762 0.048 0.000 1.409 17 H HN -0.228 nan 8.280 nan 0.000 0.460 18 V N 5.293 125.001 119.914 -0.343 0.000 2.495 18 V HA 0.308 4.342 4.120 -0.142 0.000 0.298 18 V C -0.054 175.842 176.094 -0.330 0.000 1.031 18 V CA -0.772 61.351 62.300 -0.295 0.000 0.871 18 V CB 1.974 33.675 31.823 -0.202 0.000 0.988 18 V HN 0.863 nan 8.190 nan 0.000 0.432 19 T N 4.239 118.654 114.554 -0.230 0.000 2.772 19 T HA 0.522 4.786 4.350 -0.142 0.000 0.288 19 T C -0.387 174.220 174.700 -0.154 0.000 0.994 19 T CA -0.310 61.683 62.100 -0.180 0.000 0.951 19 T CB 1.336 70.132 68.868 -0.121 0.000 0.933 19 T HN 0.347 nan 8.240 nan 0.000 0.447 20 V N 5.210 125.039 119.914 -0.142 0.000 2.357 20 V HA 0.397 4.432 4.120 -0.142 0.000 0.284 20 V C -0.384 175.630 176.094 -0.132 0.000 1.018 20 V CA -0.872 61.348 62.300 -0.132 0.000 0.841 20 V CB 1.023 32.769 31.823 -0.129 0.000 0.991 20 V HN 0.720 nan 8.190 nan 0.000 0.437 21 I N 4.658 125.140 120.570 -0.147 0.000 2.301 21 I HA 0.733 4.818 4.170 -0.142 0.000 0.292 21 I C 0.740 176.778 176.117 -0.131 0.000 1.046 21 I CA 0.057 61.262 61.300 -0.159 0.000 1.282 21 I CB 0.853 38.717 38.000 -0.227 0.000 1.409 21 I HN 0.851 nan 8.210 nan 0.000 0.484 22 G N 3.775 112.508 108.800 -0.112 0.000 3.435 22 G HA2 0.188 4.063 3.960 -0.142 0.000 0.683 22 G HA3 0.188 4.063 3.960 -0.142 0.000 0.683 22 G C 0.074 174.924 174.900 -0.082 0.000 1.189 22 G CA -0.571 44.474 45.100 -0.091 0.000 1.069 22 G HN 0.993 nan 8.290 nan 0.000 0.508 23 G N 0.692 109.450 108.800 -0.070 0.000 3.820 23 G HA2 0.651 4.526 3.960 -0.142 0.000 0.293 23 G HA3 0.651 4.526 3.960 -0.142 0.000 0.293 23 G C 0.940 175.807 174.900 -0.056 0.000 1.152 23 G CA 0.928 45.989 45.100 -0.065 0.000 0.921 23 G HN 1.232 nan 8.290 nan 0.000 0.544 24 G N -0.068 108.700 108.800 -0.054 0.000 2.546 24 G HA2 0.314 4.189 3.960 -0.142 0.000 0.239 24 G HA3 0.314 4.189 3.960 -0.142 0.000 0.239 24 G C 1.304 176.169 174.900 -0.058 0.000 1.476 24 G CA -0.634 44.438 45.100 -0.047 0.000 1.064 24 G HN 0.151 nan 8.290 nan 0.000 0.561 25 L N -0.630 120.555 121.223 -0.063 0.000 2.021 25 L HA -0.183 4.071 4.340 -0.142 0.000 0.215 25 L C 3.055 179.885 176.870 -0.067 0.000 1.074 25 L CA 1.302 56.092 54.840 -0.083 0.000 0.760 25 L CB -0.412 41.584 42.059 -0.106 0.000 0.889 25 L HN 0.332 nan 8.230 nan 0.000 0.433 26 M N -0.651 118.918 119.600 -0.052 0.000 2.191 26 M HA 0.012 4.406 4.480 -0.142 0.000 0.262 26 M C 2.454 178.694 176.300 -0.100 0.000 1.083 26 M CA 1.708 56.977 55.300 -0.051 0.000 1.154 26 M CB -2.011 30.580 32.600 -0.015 0.000 1.344 26 M HN 0.243 nan 8.290 nan 0.000 0.431 27 G N 0.455 109.199 108.800 -0.093 0.000 2.491 27 G HA2 -0.178 3.696 3.960 -0.142 0.000 0.218 27 G HA3 -0.178 3.696 3.960 -0.142 0.000 0.218 27 G C 1.680 176.508 174.900 -0.119 0.000 1.180 27 G CA 1.859 46.889 45.100 -0.116 0.000 0.774 27 G HN 0.536 nan 8.290 nan 0.000 0.562 28 A N 0.880 123.645 122.820 -0.091 0.000 1.873 28 A HA 0.057 4.292 4.320 -0.142 0.000 0.218 28 A C 2.780 180.313 177.584 -0.086 0.000 1.193 28 A CA 2.470 54.459 52.037 -0.080 0.000 0.629 28 A CB -1.320 17.642 19.000 -0.062 0.000 0.826 28 A HN 0.700 nan 8.150 nan 0.000 0.447 29 G N -0.226 108.522 108.800 -0.086 0.000 2.440 29 G HA2 -0.215 3.660 3.960 -0.142 0.000 0.218 29 G HA3 -0.215 3.660 3.960 -0.142 0.000 0.218 29 G C 1.539 176.355 174.900 -0.139 0.000 1.154 29 G CA 1.141 46.194 45.100 -0.079 0.000 0.767 29 G HN 0.498 nan 8.290 nan 0.000 0.552 30 I N 1.309 121.730 120.570 -0.248 0.000 2.226 30 I HA -0.201 3.884 4.170 -0.142 0.000 0.245 30 I C 3.302 179.278 176.117 -0.236 0.000 1.100 30 I CA 0.988 62.038 61.300 -0.416 0.000 1.374 30 I CB -0.240 37.409 38.000 -0.585 0.000 1.057 30 I HN 0.262 nan 8.210 nan 0.000 0.413 31 A N 0.096 122.820 122.820 -0.161 0.000 1.902 31 A HA -0.295 3.940 4.320 -0.142 0.000 0.217 31 A C 2.301 179.846 177.584 -0.065 0.000 1.181 31 A CA 1.912 53.889 52.037 -0.101 0.000 0.623 31 A CB -0.765 18.181 19.000 -0.090 0.000 0.818 31 A HN 0.510 nan 8.150 nan 0.000 0.443 32 Q N -0.295 119.468 119.800 -0.061 0.000 2.014 32 Q HA -0.177 4.078 4.340 -0.142 0.000 0.207 32 Q C 2.013 178.015 176.000 0.002 0.000 0.993 32 Q CA 2.515 58.300 55.803 -0.030 0.000 0.850 32 Q CB -0.324 28.404 28.738 -0.017 0.000 0.916 32 Q HN 0.360 nan 8.270 nan 0.000 0.417 33 V N 1.019 120.929 119.914 -0.006 0.000 2.332 33 V HA -0.304 3.731 4.120 -0.142 0.000 0.248 33 V C 2.382 178.495 176.094 0.032 0.000 1.055 33 V CA 1.875 64.189 62.300 0.023 0.000 1.038 33 V CB -1.085 30.738 31.823 -0.001 0.000 0.651 33 V HN 0.574 nan 8.190 nan 0.000 0.450 34 A N -0.281 122.528 122.820 -0.018 0.000 1.902 34 A HA -0.123 4.111 4.320 -0.142 0.000 0.217 34 A C 2.384 180.093 177.584 0.208 0.000 1.181 34 A CA 2.173 54.224 52.037 0.023 0.000 0.623 34 A CB -0.681 18.323 19.000 0.007 0.000 0.818 34 A HN 0.582 nan 8.150 nan 0.000 0.443 35 A N -0.338 122.544 122.820 0.103 0.000 1.897 35 A HA 0.288 4.523 4.320 -0.142 0.000 0.215 35 A C 2.457 180.093 177.584 0.087 0.000 1.181 35 A CA 1.666 53.754 52.037 0.085 0.000 0.620 35 A CB -0.952 18.051 19.000 0.004 0.000 0.821 35 A HN 1.062 nan 8.150 nan 0.000 0.443 36 A N -0.117 122.758 122.820 0.092 0.000 2.070 36 A HA -0.037 4.198 4.320 -0.142 0.000 0.220 36 A C 1.904 179.624 177.584 0.226 0.000 1.159 36 A CA 1.987 54.126 52.037 0.171 0.000 0.656 36 A CB -1.029 18.133 19.000 0.271 0.000 0.800 36 A HN 0.770 nan 8.150 nan 0.000 0.453 37 T N -3.786 110.891 114.554 0.205 0.000 3.264 37 T HA 0.456 4.720 4.350 -0.142 0.000 0.257 37 T C 0.883 175.608 174.700 0.042 0.000 0.976 37 T CA 0.498 62.702 62.100 0.172 0.000 0.908 37 T CB -0.396 68.603 68.868 0.219 0.000 1.082 37 T HN 1.623 nan 8.240 nan 0.000 0.567 38 G N 1.646 110.472 108.800 0.043 0.000 2.333 38 G HA2 -0.203 3.672 3.960 -0.142 0.000 0.296 38 G HA3 -0.203 3.672 3.960 -0.142 0.000 0.296 38 G C -0.416 174.369 174.900 -0.191 0.000 1.059 38 G CA -0.080 44.985 45.100 -0.059 0.000 1.050 38 G HN 0.819 nan 8.290 nan 0.000 0.508 39 H N -0.811 118.312 119.070 0.089 0.000 2.747 39 H HA 0.702 5.175 4.556 -0.138 0.000 0.371 39 H C 0.541 175.905 175.328 0.061 0.000 1.161 39 H CA 0.029 56.141 56.048 0.107 0.000 1.167 39 H CB 1.566 31.436 29.762 0.180 0.000 1.732 39 H HN 0.320 nan 8.280 nan 0.000 0.544 40 T N 0.092 114.750 114.554 0.173 0.000 2.845 40 T HA 0.601 4.865 4.350 -0.142 0.000 0.288 40 T C -0.273 174.399 174.700 -0.047 0.000 0.980 40 T CA -0.746 61.409 62.100 0.093 0.000 1.071 40 T CB 0.627 69.609 68.868 0.189 0.000 0.941 40 T HN 0.245 nan 8.240 nan 0.000 0.487 41 V N 2.672 122.545 119.914 -0.070 0.000 2.789 41 V HA 0.566 4.601 4.120 -0.142 0.000 0.311 41 V C -0.523 175.490 176.094 -0.135 0.000 1.073 41 V CA -0.948 61.265 62.300 -0.145 0.000 0.921 41 V CB 2.276 34.057 31.823 -0.071 0.000 1.009 41 V HN 0.868 nan 8.190 nan 0.000 0.426 42 V N 5.109 124.918 119.914 -0.176 0.000 2.349 42 V HA 0.398 4.432 4.120 -0.142 0.000 0.284 42 V C -0.458 175.577 176.094 -0.098 0.000 1.014 42 V CA -0.453 61.787 62.300 -0.099 0.000 0.826 42 V CB 1.449 33.237 31.823 -0.058 0.000 1.009 42 V HN 0.670 nan 8.190 nan 0.000 0.431 43 L N 7.183 128.359 121.223 -0.079 0.000 2.290 43 L HA 0.631 4.886 4.340 -0.142 0.000 0.284 43 L C -0.253 176.571 176.870 -0.077 0.000 1.078 43 L CA 0.494 55.284 54.840 -0.083 0.000 0.815 43 L CB 1.393 43.408 42.059 -0.073 0.000 1.162 43 L HN 0.430 nan 8.230 nan 0.000 0.435 44 V N 4.837 124.697 119.914 -0.090 0.000 2.628 44 V HA 0.680 4.715 4.120 -0.142 0.000 0.306 44 V C -0.419 175.621 176.094 -0.090 0.000 1.045 44 V CA -0.677 61.569 62.300 -0.090 0.000 0.905 44 V CB 1.760 33.517 31.823 -0.110 0.000 0.997 44 V HN 0.836 nan 8.190 nan 0.000 0.436 45 D N 0.610 120.961 120.400 -0.080 0.000 2.692 45 D HA 0.234 4.789 4.640 -0.142 0.000 0.303 45 D C 0.290 176.549 176.300 -0.068 0.000 1.278 45 D CA -0.469 53.486 54.000 -0.075 0.000 0.852 45 D CB 2.066 42.829 40.800 -0.061 0.000 1.375 45 D HN 0.364 nan 8.370 nan 0.000 0.453 46 Q N -0.408 119.355 119.800 -0.061 0.000 1.975 46 Q HA -0.032 4.223 4.340 -0.142 0.000 0.205 46 Q C 1.075 177.048 176.000 -0.045 0.000 0.990 46 Q CA 1.534 57.304 55.803 -0.054 0.000 0.845 46 Q CB -0.545 28.166 28.738 -0.045 0.000 0.913 46 Q HN 0.667 nan 8.270 nan 0.000 0.420 47 T N -3.030 111.501 114.554 -0.038 0.000 2.940 47 T HA 0.373 4.637 4.350 -0.142 0.000 0.288 47 T C 0.704 175.386 174.700 -0.031 0.000 1.045 47 T CA -0.712 61.368 62.100 -0.032 0.000 1.018 47 T CB 2.037 70.890 68.868 -0.025 0.000 1.151 47 T HN -0.112 nan 8.240 nan 0.000 0.529 48 E N 0.003 120.188 120.200 -0.026 0.000 2.208 48 E HA -0.048 4.217 4.350 -0.142 0.000 0.193 48 E C 1.417 178.003 176.600 -0.023 0.000 0.988 48 E CA 1.123 57.509 56.400 -0.025 0.000 0.828 48 E CB -0.295 29.392 29.700 -0.021 0.000 0.763 48 E HN 0.638 nan 8.360 nan 0.000 0.478 49 D N -0.069 120.318 120.400 -0.021 0.000 2.123 49 D HA -0.124 4.431 4.640 -0.142 0.000 0.200 49 D C 1.841 178.128 176.300 -0.021 0.000 0.976 49 D CA 0.662 54.651 54.000 -0.019 0.000 0.831 49 D CB -0.000 40.790 40.800 -0.016 0.000 0.974 49 D HN 0.197 nan 8.370 nan 0.000 0.469 50 I N 1.390 121.946 120.570 -0.023 0.000 2.091 50 I HA -0.261 3.824 4.170 -0.142 0.000 0.239 50 I C 2.733 178.833 176.117 -0.029 0.000 1.061 50 I CA 0.944 62.230 61.300 -0.025 0.000 1.317 50 I CB -1.360 36.624 38.000 -0.028 0.000 1.031 50 I HN 0.056 nan 8.210 nan 0.000 0.401 51 L N 0.722 121.926 121.223 -0.032 0.000 2.021 51 L HA -0.264 3.991 4.340 -0.142 0.000 0.215 51 L C 2.793 179.645 176.870 -0.030 0.000 1.074 51 L CA 1.756 56.575 54.840 -0.035 0.000 0.760 51 L CB -0.835 41.203 42.059 -0.035 0.000 0.889 51 L HN 0.266 nan 8.230 nan 0.000 0.433 52 A N -0.299 122.506 122.820 -0.025 0.000 1.933 52 A HA -0.259 3.976 4.320 -0.142 0.000 0.218 52 A C 2.418 179.989 177.584 -0.022 0.000 1.175 52 A CA 2.047 54.070 52.037 -0.022 0.000 0.628 52 A CB -0.446 18.543 19.000 -0.018 0.000 0.814 52 A HN 0.369 nan 8.150 nan 0.000 0.444 53 K N -0.223 120.164 120.400 -0.022 0.000 2.025 53 K HA -0.097 4.138 4.320 -0.142 0.000 0.207 53 K C 2.272 178.857 176.600 -0.025 0.000 1.049 53 K CA 1.484 57.758 56.287 -0.021 0.000 0.933 53 K CB -0.168 32.320 32.500 -0.020 0.000 0.714 53 K HN 0.450 nan 8.250 nan 0.000 0.438 54 S N 1.169 116.851 115.700 -0.030 0.000 2.353 54 S HA -0.189 4.195 4.470 -0.142 0.000 0.222 54 S C 1.845 176.424 174.600 -0.035 0.000 1.035 54 S CA 1.657 59.836 58.200 -0.036 0.000 1.025 54 S CB -0.285 62.889 63.200 -0.043 0.000 0.902 54 S HN 0.327 nan 8.310 nan 0.000 0.440 55 K N 1.378 121.758 120.400 -0.033 0.000 2.063 55 K HA -0.138 4.097 4.320 -0.142 0.000 0.208 55 K C 2.188 178.772 176.600 -0.026 0.000 1.048 55 K CA 1.463 57.730 56.287 -0.032 0.000 0.928 55 K CB -0.110 32.371 32.500 -0.031 0.000 0.713 55 K HN 0.229 nan 8.250 nan 0.000 0.442 56 K N -0.622 119.765 120.400 -0.022 0.000 2.097 56 K HA -0.094 4.140 4.320 -0.142 0.000 0.205 56 K C 2.010 178.602 176.600 -0.013 0.000 1.050 56 K CA 1.522 57.800 56.287 -0.016 0.000 0.938 56 K CB -0.259 32.233 32.500 -0.013 0.000 0.718 56 K HN 0.301 nan 8.250 nan 0.000 0.442 57 G N 1.390 110.179 108.800 -0.018 0.000 2.418 57 G HA2 -0.213 3.662 3.960 -0.142 0.000 0.217 57 G HA3 -0.213 3.662 3.960 -0.142 0.000 0.217 57 G C 1.470 176.362 174.900 -0.013 0.000 1.158 57 G CA 0.830 45.920 45.100 -0.017 0.000 0.771 57 G HN 0.267 nan 8.290 nan 0.000 0.545 58 I N 0.447 121.005 120.570 -0.020 0.000 2.423 58 I HA -0.161 3.924 4.170 -0.142 0.000 0.254 58 I C 2.605 178.717 176.117 -0.008 0.000 1.151 58 I CA 1.255 62.544 61.300 -0.018 0.000 1.421 58 I CB -0.153 37.828 38.000 -0.032 0.000 1.079 58 I HN 0.316 nan 8.210 nan 0.000 0.431 59 E N 1.114 121.308 120.200 -0.009 0.000 2.028 59 E HA -0.230 4.034 4.350 -0.142 0.000 0.190 59 E C 2.003 178.615 176.600 0.020 0.000 0.984 59 E CA 1.100 57.499 56.400 -0.001 0.000 0.800 59 E CB 0.132 29.828 29.700 -0.006 0.000 0.758 59 E HN 0.386 nan 8.360 nan 0.000 0.448 60 E N 0.170 120.380 120.200 0.017 0.000 2.118 60 E HA -0.184 4.080 4.350 -0.142 0.000 0.195 60 E C 1.979 178.603 176.600 0.040 0.000 0.992 60 E CA 1.368 57.784 56.400 0.027 0.000 0.804 60 E CB -0.148 29.564 29.700 0.020 0.000 0.741 60 E HN 0.082 nan 8.360 nan 0.000 0.458 61 S N -0.415 115.308 115.700 0.037 0.000 2.402 61 S HA -0.061 4.324 4.470 -0.142 0.000 0.229 61 S C 1.769 176.416 174.600 0.079 0.000 1.021 61 S CA 0.665 58.895 58.200 0.052 0.000 0.974 61 S CB -0.073 63.151 63.200 0.040 0.000 0.800 61 S HN 0.199 nan 8.310 nan 0.000 0.484 62 L N 0.725 121.998 121.223 0.083 0.000 2.240 62 L HA 0.077 4.332 4.340 -0.142 0.000 0.211 62 L C 2.874 179.848 176.870 0.174 0.000 1.106 62 L CA 0.514 55.442 54.840 0.145 0.000 0.793 62 L CB -0.330 41.776 42.059 0.079 0.000 0.927 62 L HN 0.170 nan 8.230 nan 0.000 0.446 63 R N 0.642 121.211 120.500 0.115 0.000 2.096 63 R HA -0.127 4.127 4.340 -0.142 0.000 0.235 63 R C 2.131 178.492 176.300 0.102 0.000 1.127 63 R CA 1.208 57.373 56.100 0.110 0.000 0.968 63 R CB -0.397 29.947 30.300 0.073 0.000 0.861 63 R HN 0.417 nan 8.270 nan 0.000 0.440 64 K N 0.181 120.631 120.400 0.085 0.000 2.001 64 K HA -0.044 4.191 4.320 -0.142 0.000 0.208 64 K C 2.014 178.649 176.600 0.059 0.000 1.048 64 K CA 1.372 57.697 56.287 0.064 0.000 0.932 64 K CB -0.237 32.298 32.500 0.057 0.000 0.715 64 K HN -0.065 nan 8.250 nan 0.000 0.437 65 V N 1.565 121.528 119.914 0.082 0.000 2.828 65 V HA -0.253 3.781 4.120 -0.142 0.000 0.260 65 V C 2.223 178.320 176.094 0.006 0.000 1.101 65 V CA 1.840 64.171 62.300 0.053 0.000 1.123 65 V CB -0.951 30.956 31.823 0.139 0.000 0.704 65 V HN 0.342 nan 8.190 nan 0.000 0.493 66 A N 0.038 122.923 122.820 0.107 0.000 1.854 66 A HA -0.102 4.133 4.320 -0.142 0.000 0.214 66 A C 2.259 179.879 177.584 0.059 0.000 1.192 66 A CA 1.143 53.268 52.037 0.148 0.000 0.611 66 A CB -0.374 18.771 19.000 0.243 0.000 0.832 66 A HN 0.372 nan 8.150 nan 0.000 0.442 67 K N 0.171 120.601 120.400 0.049 0.000 2.281 67 K HA -0.119 4.115 4.320 -0.142 0.000 0.203 67 K C 1.616 178.199 176.600 -0.028 0.000 1.046 67 K CA 1.481 57.784 56.287 0.026 0.000 0.938 67 K CB -0.214 32.303 32.500 0.028 0.000 0.737 67 K HN 0.356 nan 8.250 nan 0.000 0.458 68 K N 0.644 120.998 120.400 -0.076 0.000 2.128 68 K HA 0.058 4.293 4.320 -0.142 0.000 0.202 68 K C 1.922 178.382 176.600 -0.234 0.000 1.050 68 K CA 1.001 57.215 56.287 -0.122 0.000 0.966 68 K CB 0.132 32.568 32.500 -0.106 0.000 0.759 68 K HN 0.036 nan 8.250 nan 0.000 0.454 69 K N -0.765 119.383 120.400 -0.421 0.000 2.262 69 K HA 0.135 4.370 4.320 -0.142 0.000 0.200 69 K C -0.432 175.580 176.600 -0.980 0.000 1.049 69 K CA 0.584 56.383 56.287 -0.814 0.000 0.979 69 K CB 0.358 32.085 32.500 -1.288 0.000 0.773 69 K HN -0.001 nan 8.250 nan 0.000 0.474 70 F N -0.468 119.429 119.950 -0.088 0.000 2.710 70 F HA 0.363 4.803 4.527 -0.144 0.000 0.345 70 F C 0.583 176.370 175.800 -0.021 0.000 1.362 70 F CA -0.964 57.006 58.000 -0.049 0.000 1.175 70 F CB 0.603 39.580 39.000 -0.039 0.000 1.561 70 F HN -0.146 nan 8.300 nan 0.000 0.593 71 A N 0.211 123.081 122.820 0.084 0.000 1.843 71 A HA 0.012 4.247 4.320 -0.142 0.000 0.213 71 A C 1.917 179.542 177.584 0.068 0.000 1.202 71 A CA 1.107 53.179 52.037 0.058 0.000 0.607 71 A CB -0.096 18.915 19.000 0.018 0.000 0.847 71 A HN 0.320 nan 8.150 nan 0.000 0.445 72 E N 0.498 120.736 120.200 0.063 0.000 2.512 72 E HA 0.013 4.277 4.350 -0.142 0.000 0.195 72 E C -0.412 176.225 176.600 0.062 0.000 1.083 72 E CA 0.103 56.535 56.400 0.052 0.000 0.873 72 E CB -0.168 29.556 29.700 0.039 0.000 0.897 72 E HN 0.375 nan 8.360 nan 0.000 0.514 73 N N 0.865 119.621 118.700 0.095 0.000 2.746 73 N HA 0.113 4.768 4.740 -0.142 0.000 0.250 73 N C -1.953 173.596 175.510 0.063 0.000 1.146 73 N CA -1.679 51.415 53.050 0.073 0.000 0.828 73 N CB 1.472 40.014 38.487 0.092 0.000 1.158 73 N HN -0.131 nan 8.380 nan 0.000 0.519 74 P HA -0.115 nan 4.420 nan 0.000 0.218 74 P C 1.261 178.565 177.300 0.006 0.000 1.152 74 P CA 0.832 63.954 63.100 0.037 0.000 0.826 74 P CB 0.994 32.711 31.700 0.030 0.000 0.790 75 K N 0.658 121.047 120.400 -0.019 0.000 1.985 75 K HA -0.092 4.143 4.320 -0.142 0.000 0.210 75 K C 2.177 178.721 176.600 -0.093 0.000 1.047 75 K CA 1.625 57.887 56.287 -0.041 0.000 0.932 75 K CB -0.696 31.780 32.500 -0.040 0.000 0.716 75 K HN -0.063 nan 8.250 nan 0.000 0.439 76 A N 0.523 123.240 122.820 -0.171 0.000 2.178 76 A HA -0.046 4.188 4.320 -0.142 0.000 0.218 76 A C 2.052 179.345 177.584 -0.486 0.000 1.157 76 A CA 1.633 53.441 52.037 -0.381 0.000 0.689 76 A CB -0.808 17.864 19.000 -0.547 0.000 0.787 76 A HN 0.616 nan 8.150 nan 0.000 0.465 77 G N -0.232 108.466 108.800 -0.170 0.000 2.424 77 G HA2 -0.178 3.697 3.960 -0.142 0.000 0.214 77 G HA3 -0.178 3.697 3.960 -0.142 0.000 0.214 77 G C 1.198 176.161 174.900 0.106 0.000 1.202 77 G CA 0.944 46.083 45.100 0.064 0.000 0.793 77 G HN 0.457 nan 8.290 nan 0.000 0.534 78 D N 0.713 121.138 120.400 0.042 0.000 2.123 78 D HA -0.090 4.464 4.640 -0.142 0.000 0.196 78 D C 2.350 178.662 176.300 0.019 0.000 0.992 78 D CA 0.936 54.958 54.000 0.037 0.000 0.833 78 D CB -0.156 40.650 40.800 0.011 0.000 0.954 78 D HN 0.447 nan 8.370 nan 0.000 0.455 79 E N 0.052 120.242 120.200 -0.017 0.000 2.048 79 E HA -0.220 4.044 4.350 -0.142 0.000 0.202 79 E C 2.030 178.641 176.600 0.019 0.000 1.021 79 E CA 0.954 57.338 56.400 -0.026 0.000 0.825 79 E CB -0.329 29.323 29.700 -0.079 0.000 0.756 79 E HN 0.239 nan 8.360 nan 0.000 0.454 80 F N 1.354 121.256 119.950 -0.079 0.000 2.126 80 F HA -0.239 4.204 4.527 -0.140 0.000 0.299 80 F C 2.096 177.932 175.800 0.061 0.000 1.096 80 F CA 1.244 59.266 58.000 0.036 0.000 1.255 80 F CB -0.337 38.791 39.000 0.214 0.000 0.997 80 F HN -0.185 nan 8.300 nan 0.000 0.479 81 V N 0.672 120.542 119.914 -0.074 0.000 2.307 81 V HA -0.274 3.761 4.120 -0.142 0.000 0.245 81 V C 2.277 178.269 176.094 -0.170 0.000 1.045 81 V CA 2.288 64.486 62.300 -0.170 0.000 1.024 81 V CB -0.859 30.973 31.823 0.015 0.000 0.651 81 V HN 0.344 nan 8.190 nan 0.000 0.449 82 E N 0.313 120.458 120.200 -0.091 0.000 2.051 82 E HA -0.287 3.977 4.350 -0.142 0.000 0.192 82 E C 2.275 178.818 176.600 -0.095 0.000 0.991 82 E CA 1.530 57.886 56.400 -0.073 0.000 0.799 82 E CB -0.222 29.453 29.700 -0.041 0.000 0.748 82 E HN 0.538 nan 8.360 nan 0.000 0.449 83 K N 0.535 120.870 120.400 -0.108 0.000 2.097 83 K HA -0.132 4.103 4.320 -0.142 0.000 0.206 83 K C 2.092 178.611 176.600 -0.136 0.000 1.049 83 K CA 1.621 57.850 56.287 -0.096 0.000 0.933 83 K CB 0.014 32.477 32.500 -0.061 0.000 0.717 83 K HN 0.001 nan 8.250 nan 0.000 0.442 84 T N 1.598 115.995 114.554 -0.260 0.000 2.777 84 T HA -0.050 4.215 4.350 -0.142 0.000 0.266 84 T C 1.720 176.326 174.700 -0.155 0.000 1.040 84 T CA 1.133 63.075 62.100 -0.263 0.000 1.141 84 T CB -0.061 68.504 68.868 -0.505 0.000 0.868 84 T HN 0.159 nan 8.240 nan 0.000 0.444 85 L N 0.833 121.970 121.223 -0.144 0.000 2.093 85 L HA -0.061 4.194 4.340 -0.142 0.000 0.208 85 L C 2.825 179.658 176.870 -0.062 0.000 1.085 85 L CA 0.962 55.748 54.840 -0.089 0.000 0.755 85 L CB -0.574 41.439 42.059 -0.075 0.000 0.904 85 L HN 0.274 nan 8.230 nan 0.000 0.435 86 S N -0.304 115.360 115.700 -0.060 0.000 2.383 86 S HA -0.156 4.229 4.470 -0.142 0.000 0.227 86 S C 1.942 176.527 174.600 -0.024 0.000 1.026 86 S CA 1.697 59.876 58.200 -0.036 0.000 0.981 86 S CB -0.311 62.870 63.200 -0.033 0.000 0.818 86 S HN 0.603 nan 8.310 nan 0.000 0.472 87 T N -0.240 114.296 114.554 -0.029 0.000 3.215 87 T HA 0.309 4.574 4.350 -0.142 0.000 0.254 87 T C 0.458 175.153 174.700 -0.009 0.000 1.149 87 T CA 0.003 62.099 62.100 -0.006 0.000 1.042 87 T CB -0.670 68.200 68.868 0.003 0.000 0.966 87 T HN 0.384 nan 8.240 nan 0.000 0.534 88 I N 1.963 122.519 120.570 -0.025 0.000 2.405 88 I HA 0.576 4.661 4.170 -0.142 0.000 0.280 88 I C 0.399 176.501 176.117 -0.026 0.000 1.027 88 I CA -1.102 60.179 61.300 -0.032 0.000 1.161 88 I CB 1.125 39.098 38.000 -0.044 0.000 1.300 88 I HN 0.164 nan 8.210 nan 0.000 0.463 89 A N 4.551 127.360 122.820 -0.019 0.000 2.279 89 A HA 0.824 5.059 4.320 -0.142 0.000 0.303 89 A C 0.218 177.788 177.584 -0.023 0.000 1.108 89 A CA -0.317 51.714 52.037 -0.010 0.000 0.830 89 A CB 0.864 19.873 19.000 0.014 0.000 1.106 89 A HN 0.673 nan 8.150 nan 0.000 0.493 90 T N -1.630 112.912 114.554 -0.021 0.000 2.908 90 T HA 0.756 5.021 4.350 -0.142 0.000 0.290 90 T C -0.386 174.298 174.700 -0.026 0.000 1.034 90 T CA -0.226 61.856 62.100 -0.030 0.000 1.010 90 T CB 1.525 70.375 68.868 -0.031 0.000 1.068 90 T HN 1.596 nan 8.240 nan 0.000 0.481 91 S N 0.056 115.735 115.700 -0.036 0.000 2.543 91 S HA 0.534 4.918 4.470 -0.142 0.000 0.274 91 S C 0.264 174.835 174.600 -0.049 0.000 1.149 91 S CA -0.096 58.082 58.200 -0.036 0.000 0.866 91 S CB 1.433 64.615 63.200 -0.030 0.000 1.111 91 S HN 1.317 nan 8.310 nan 0.000 0.457 92 T N -0.541 113.984 114.554 -0.048 0.000 3.176 92 T HA 0.360 4.625 4.350 -0.142 0.000 0.263 92 T C -0.343 174.316 174.700 -0.069 0.000 1.021 92 T CA -0.167 61.899 62.100 -0.056 0.000 0.905 92 T CB -0.138 68.702 68.868 -0.046 0.000 1.057 92 T HN 0.451 nan 8.240 nan 0.000 0.558 93 D N 0.630 120.987 120.400 -0.072 0.000 2.358 93 D HA 0.562 5.117 4.640 -0.142 0.000 0.253 93 D C 1.051 177.284 176.300 -0.111 0.000 1.288 93 D CA -0.309 53.636 54.000 -0.091 0.000 0.950 93 D CB 1.530 42.289 40.800 -0.068 0.000 1.197 93 D HN 0.128 nan 8.370 nan 0.000 0.550 94 A N 3.221 125.949 122.820 -0.154 0.000 1.883 94 A HA -0.072 4.162 4.320 -0.142 0.000 0.217 94 A C 2.155 179.622 177.584 -0.195 0.000 1.186 94 A CA 1.973 53.906 52.037 -0.174 0.000 0.624 94 A CB -0.502 18.363 19.000 -0.224 0.000 0.822 94 A HN 0.601 nan 8.150 nan 0.000 0.444 95 A N 0.133 122.754 122.820 -0.331 0.000 1.948 95 A HA -0.152 4.083 4.320 -0.142 0.000 0.220 95 A C 2.376 179.895 177.584 -0.109 0.000 1.177 95 A CA 2.431 54.164 52.037 -0.507 0.000 0.636 95 A CB -0.944 17.454 19.000 -1.004 0.000 0.815 95 A HN 1.181 nan 8.150 nan 0.000 0.449 96 S N -1.390 114.274 115.700 -0.060 0.000 2.650 96 S HA 0.211 4.596 4.470 -0.142 0.000 0.219 96 S C 1.025 175.659 174.600 0.056 0.000 0.960 96 S CA 0.777 58.993 58.200 0.028 0.000 0.925 96 S CB 0.092 63.294 63.200 0.004 0.000 0.775 96 S HN 0.257 nan 8.310 nan 0.000 0.525 97 V N 0.622 120.566 119.914 0.051 0.000 3.250 97 V HA 0.133 4.168 4.120 -0.142 0.000 0.240 97 V C 2.117 178.289 176.094 0.130 0.000 1.275 97 V CA 0.693 63.044 62.300 0.084 0.000 1.206 97 V CB 0.457 32.304 31.823 0.040 0.000 0.976 97 V HN 0.547 nan 8.190 nan 0.000 0.467 98 V N -1.265 118.709 119.914 0.101 0.000 3.510 98 V HA -0.052 3.983 4.120 -0.142 0.000 0.270 98 V C 2.100 178.319 176.094 0.208 0.000 1.201 98 V CA 1.776 64.152 62.300 0.126 0.000 1.166 98 V CB -1.378 30.479 31.823 0.056 0.000 0.825 98 V HN 0.673 nan 8.190 nan 0.000 0.484 99 H N 1.353 120.514 119.070 0.152 0.000 2.422 99 H HA 0.066 4.533 4.556 -0.149 0.000 0.298 99 H C 1.231 176.642 175.328 0.138 0.000 1.098 99 H CA 1.649 57.796 56.048 0.164 0.000 1.315 99 H CB 0.132 29.976 29.762 0.137 0.000 1.382 99 H HN 0.608 nan 8.280 nan 0.000 0.523 100 S N -0.104 115.644 115.700 0.081 0.000 2.721 100 S HA 0.431 4.816 4.470 -0.142 0.000 0.264 100 S C -1.240 173.410 174.600 0.084 0.000 1.161 100 S CA -0.301 57.915 58.200 0.027 0.000 1.113 100 S CB 0.665 63.853 63.200 -0.021 0.000 1.079 100 S HN 0.416 nan 8.310 nan 0.000 0.479 101 T N 2.443 117.099 114.554 0.171 0.000 2.889 101 T HA 0.368 4.632 4.350 -0.142 0.000 0.315 101 T C -0.332 174.445 174.700 0.128 0.000 1.291 101 T CA -0.506 61.771 62.100 0.294 0.000 1.028 101 T CB 1.507 70.531 68.868 0.260 0.000 1.235 101 T HN 0.419 nan 8.240 nan 0.000 0.491 102 D N 1.047 121.526 120.400 0.132 0.000 2.213 102 D HA 0.195 4.750 4.640 -0.142 0.000 0.205 102 D C 0.334 176.545 176.300 -0.149 0.000 0.961 102 D CA 0.746 54.735 54.000 -0.018 0.000 0.853 102 D CB 0.482 41.317 40.800 0.058 0.000 0.967 102 D HN 0.318 nan 8.370 nan 0.000 0.496 103 L N -0.182 120.963 121.223 -0.130 0.000 2.506 103 L HA 0.359 4.614 4.340 -0.142 0.000 0.257 103 L C -1.847 174.944 176.870 -0.131 0.000 0.964 103 L CA -0.681 54.061 54.840 -0.163 0.000 0.836 103 L CB 2.479 44.338 42.059 -0.333 0.000 1.384 103 L HN -0.352 nan 8.230 nan 0.000 0.410 104 V N 4.760 124.621 119.914 -0.089 0.000 2.378 104 V HA 0.510 4.545 4.120 -0.142 0.000 0.288 104 V C -0.659 175.380 176.094 -0.092 0.000 1.016 104 V CA -0.597 61.624 62.300 -0.131 0.000 0.840 104 V CB 1.763 33.431 31.823 -0.258 0.000 0.994 104 V HN 0.517 nan 8.190 nan 0.000 0.431 105 V N 4.788 124.650 119.914 -0.087 0.000 2.311 105 V HA 0.341 4.376 4.120 -0.142 0.000 0.275 105 V C 0.348 176.424 176.094 -0.031 0.000 1.022 105 V CA -0.527 61.757 62.300 -0.026 0.000 0.830 105 V CB 1.403 33.216 31.823 -0.018 0.000 1.012 105 V HN 0.864 nan 8.190 nan 0.000 0.452 106 E N 4.518 124.747 120.200 0.048 0.000 2.289 106 E HA 0.514 4.779 4.350 -0.142 0.000 0.278 106 E C -0.216 176.393 176.600 0.014 0.000 1.032 106 E CA -0.226 56.172 56.400 -0.003 0.000 0.854 106 E CB 1.763 31.500 29.700 0.062 0.000 1.046 106 E HN 0.715 nan 8.360 nan 0.000 0.409 107 A N 6.619 129.414 122.820 -0.043 0.000 3.453 107 A HA 0.306 4.540 4.320 -0.142 0.000 0.262 107 A C -0.105 177.450 177.584 -0.047 0.000 1.026 107 A CA -0.590 51.430 52.037 -0.028 0.000 0.938 107 A CB -0.550 18.423 19.000 -0.045 0.000 1.246 107 A HN 0.588 nan 8.150 nan 0.000 0.546 108 I N -2.753 117.785 120.570 -0.052 0.000 3.100 108 I HA 0.761 4.846 4.170 -0.142 0.000 0.312 108 I C 0.619 176.705 176.117 -0.052 0.000 1.063 108 I CA -1.361 59.899 61.300 -0.067 0.000 1.031 108 I CB 1.348 39.286 38.000 -0.103 0.000 1.243 108 I HN -0.029 nan 8.210 nan 0.000 0.483 109 V N 2.184 122.057 119.914 -0.069 0.000 2.877 109 V HA -0.185 3.849 4.120 -0.142 0.000 0.294 109 V C 0.601 176.636 176.094 -0.098 0.000 1.280 109 V CA 0.651 62.898 62.300 -0.089 0.000 1.372 109 V CB 0.019 31.731 31.823 -0.186 0.000 0.867 109 V HN 0.926 nan 8.190 nan 0.000 0.513 110 E N 6.189 126.359 120.200 -0.049 0.000 1.791 110 E HA 0.205 4.469 4.350 -0.142 0.000 0.263 110 E C -0.255 176.250 176.600 -0.159 0.000 1.213 110 E CA 0.336 56.712 56.400 -0.041 0.000 0.991 110 E CB -0.216 29.520 29.700 0.059 0.000 1.068 110 E HN 0.694 nan 8.360 nan 0.000 0.417 111 N N 4.739 123.351 118.700 -0.148 0.000 2.578 111 N HA 0.005 4.660 4.740 -0.142 0.000 0.282 111 N C -0.079 175.382 175.510 -0.082 0.000 1.119 111 N CA -0.439 52.511 53.050 -0.166 0.000 0.948 111 N CB 0.967 39.303 38.487 -0.252 0.000 1.546 111 N HN 0.385 nan 8.380 nan 0.000 0.525 112 L N 5.207 126.398 121.223 -0.054 0.000 1.970 112 L HA -0.020 4.235 4.340 -0.142 0.000 0.212 112 L C 2.077 178.943 176.870 -0.008 0.000 1.071 112 L CA 2.064 56.897 54.840 -0.012 0.000 0.751 112 L CB -0.521 41.533 42.059 -0.008 0.000 0.889 112 L HN 0.630 nan 8.230 nan 0.000 0.432 113 K N -1.075 119.309 120.400 -0.028 0.000 2.034 113 K HA -0.211 4.024 4.320 -0.142 0.000 0.214 113 K C 1.926 178.511 176.600 -0.024 0.000 1.051 113 K CA 2.078 58.351 56.287 -0.023 0.000 0.931 113 K CB -0.559 31.920 32.500 -0.036 0.000 0.715 113 K HN 0.302 nan 8.250 nan 0.000 0.446 114 V N 1.714 121.596 119.914 -0.053 0.000 2.343 114 V HA -0.266 3.769 4.120 -0.142 0.000 0.247 114 V C 2.095 178.162 176.094 -0.045 0.000 1.051 114 V CA 1.751 64.013 62.300 -0.063 0.000 1.036 114 V CB -0.388 31.373 31.823 -0.102 0.000 0.654 114 V HN 0.327 nan 8.190 nan 0.000 0.451 115 K N -0.055 120.339 120.400 -0.010 0.000 2.057 115 K HA -0.168 4.067 4.320 -0.142 0.000 0.206 115 K C 2.067 178.758 176.600 0.152 0.000 1.050 115 K CA 1.655 57.973 56.287 0.052 0.000 0.935 115 K CB -0.294 32.291 32.500 0.141 0.000 0.715 115 K HN 0.379 nan 8.250 nan 0.000 0.439 116 N N 1.170 119.950 118.700 0.133 0.000 2.084 116 N HA -0.184 4.470 4.740 -0.142 0.000 0.190 116 N C 1.668 177.256 175.510 0.129 0.000 1.030 116 N CA 1.176 54.319 53.050 0.154 0.000 0.849 116 N CB -0.009 38.522 38.487 0.074 0.000 1.012 116 N HN 0.235 nan 8.380 nan 0.000 0.423 117 E N 0.375 120.609 120.200 0.057 0.000 2.085 117 E HA -0.195 4.069 4.350 -0.142 0.000 0.194 117 E C 2.010 178.621 176.600 0.018 0.000 0.994 117 E CA 0.776 57.196 56.400 0.034 0.000 0.801 117 E CB -0.196 29.502 29.700 -0.002 0.000 0.743 117 E HN 0.367 nan 8.360 nan 0.000 0.453 118 L N -0.209 120.985 121.223 -0.049 0.000 2.083 118 L HA -0.156 4.099 4.340 -0.142 0.000 0.209 118 L C 2.052 178.823 176.870 -0.165 0.000 1.083 118 L CA 1.160 55.895 54.840 -0.175 0.000 0.752 118 L CB -0.153 41.707 42.059 -0.332 0.000 0.899 118 L HN 0.157 nan 8.230 nan 0.000 0.433 119 F N 0.089 120.087 119.950 0.079 0.000 2.367 119 F HA -0.088 4.350 4.527 -0.149 0.000 0.298 119 F C 2.504 178.446 175.800 0.237 0.000 1.094 119 F CA 1.120 59.233 58.000 0.188 0.000 1.409 119 F CB -0.345 38.865 39.000 0.349 0.000 1.064 119 F HN 0.024 nan 8.300 nan 0.000 0.528 120 K N 0.504 121.093 120.400 0.315 0.000 2.148 120 K HA -0.179 4.055 4.320 -0.142 0.000 0.204 120 K C 2.401 179.140 176.600 0.231 0.000 1.050 120 K CA 1.083 57.511 56.287 0.235 0.000 0.942 120 K CB 0.017 32.605 32.500 0.146 0.000 0.724 120 K HN 0.140 nan 8.250 nan 0.000 0.446 121 R N 0.592 121.204 120.500 0.187 0.000 2.055 121 R HA -0.019 4.235 4.340 -0.142 0.000 0.228 121 R C 2.330 178.801 176.300 0.285 0.000 1.143 121 R CA 1.149 57.362 56.100 0.188 0.000 0.945 121 R CB -0.245 30.085 30.300 0.049 0.000 0.841 121 R HN 0.198 nan 8.270 nan 0.000 0.429 122 L N 0.954 122.285 121.223 0.181 0.000 2.191 122 L HA -0.168 4.087 4.340 -0.142 0.000 0.212 122 L C 2.096 179.285 176.870 0.533 0.000 1.103 122 L CA 1.170 56.142 54.840 0.219 0.000 0.769 122 L CB -0.558 41.456 42.059 -0.074 0.000 0.908 122 L HN 0.314 nan 8.230 nan 0.000 0.438 123 D N 0.814 121.585 120.400 0.619 0.000 2.149 123 D HA -0.213 4.342 4.640 -0.142 0.000 0.198 123 D C 1.944 178.454 176.300 0.350 0.000 0.990 123 D CA 1.422 55.754 54.000 0.553 0.000 0.839 123 D CB 0.115 41.145 40.800 0.384 0.000 0.948 123 D HN 0.159 nan 8.370 nan 0.000 0.460 124 K N -1.506 119.100 120.400 0.343 0.000 2.487 124 K HA 0.034 4.268 4.320 -0.142 0.000 0.192 124 K C 0.956 177.614 176.600 0.097 0.000 1.027 124 K CA 0.126 56.523 56.287 0.184 0.000 1.054 124 K CB 0.207 32.773 32.500 0.110 0.000 0.824 124 K HN 0.211 nan 8.250 nan 0.000 0.510 125 F N 0.621 120.676 119.950 0.173 0.000 2.490 125 F HA 0.247 4.696 4.527 -0.130 0.000 0.280 125 F C 1.166 177.092 175.800 0.210 0.000 1.030 125 F CA -0.554 57.557 58.000 0.184 0.000 1.367 125 F CB -0.411 38.680 39.000 0.151 0.000 1.131 125 F HN -0.211 nan 8.300 nan 0.000 0.632 126 A N 1.191 124.269 122.820 0.431 0.000 2.483 126 A HA 0.486 4.720 4.320 -0.142 0.000 0.238 126 A C 0.606 178.292 177.584 0.171 0.000 1.070 126 A CA -0.014 52.208 52.037 0.309 0.000 0.770 126 A CB -0.444 18.834 19.000 0.464 0.000 1.008 126 A HN 0.337 nan 8.150 nan 0.000 0.497 127 A N 0.469 123.338 122.820 0.081 0.000 2.409 127 A HA 0.259 4.494 4.320 -0.142 0.000 0.246 127 A C 1.280 178.916 177.584 0.087 0.000 1.099 127 A CA 0.627 52.700 52.037 0.060 0.000 0.789 127 A CB -0.088 18.983 19.000 0.119 0.000 1.053 127 A HN 1.060 nan 8.150 nan 0.000 0.503 128 E N -0.065 120.186 120.200 0.084 0.000 2.031 128 E HA -0.282 3.983 4.350 -0.142 0.000 0.193 128 E C 1.691 178.319 176.600 0.046 0.000 0.994 128 E CA 1.588 58.014 56.400 0.043 0.000 0.800 128 E CB -0.350 29.371 29.700 0.036 0.000 0.752 128 E HN 0.927 nan 8.360 nan 0.000 0.447 129 H N 0.396 119.448 119.070 -0.029 0.000 2.489 129 H HA -0.018 4.457 4.556 -0.135 0.000 0.295 129 H C 0.196 175.516 175.328 -0.014 0.000 1.082 129 H CA 1.315 57.349 56.048 -0.022 0.000 1.295 129 H CB -1.207 28.546 29.762 -0.015 0.000 1.380 129 H HN -0.051 nan 8.280 nan 0.000 0.548 130 T N 2.484 116.692 114.554 -0.577 0.000 2.946 130 T HA 0.241 4.506 4.350 -0.142 0.000 0.311 130 T C 0.707 175.302 174.700 -0.175 0.000 1.063 130 T CA 0.156 62.007 62.100 -0.414 0.000 1.139 130 T CB 0.779 69.608 68.868 -0.066 0.000 0.994 130 T HN 0.208 nan 8.240 nan 0.000 0.547 131 I N 2.857 123.380 120.570 -0.079 0.000 2.412 131 I HA 0.391 4.475 4.170 -0.142 0.000 0.296 131 I C -0.641 175.599 176.117 0.205 0.000 0.987 131 I CA -0.816 60.465 61.300 -0.032 0.000 1.180 131 I CB 1.253 39.200 38.000 -0.088 0.000 1.340 131 I HN 0.405 nan 8.210 nan 0.000 0.455 132 F N 4.335 124.098 119.950 -0.311 0.000 2.427 132 F HA 0.684 5.164 4.527 -0.080 0.000 0.346 132 F C 0.392 175.659 175.800 -0.888 0.000 1.120 132 F CA -1.388 56.305 58.000 -0.511 0.000 1.033 132 F CB 1.559 40.152 39.000 -0.678 0.000 1.126 132 F HN 0.369 nan 8.300 nan 0.000 0.462 133 A N 2.032 124.620 122.820 -0.386 0.000 2.374 133 A HA 0.627 4.862 4.320 -0.142 0.000 0.305 133 A C -0.691 176.833 177.584 -0.099 0.000 1.053 133 A CA -0.663 51.177 52.037 -0.330 0.000 0.726 133 A CB 1.645 20.587 19.000 -0.097 0.000 1.229 133 A HN 0.566 nan 8.150 nan 0.000 0.431 134 S N 0.676 116.352 115.700 -0.039 0.000 2.462 134 S HA 0.357 4.742 4.470 -0.142 0.000 0.294 134 S C 0.348 175.034 174.600 0.143 0.000 1.144 134 S CA -0.495 57.812 58.200 0.178 0.000 1.088 134 S CB 0.554 63.943 63.200 0.315 0.000 1.009 134 S HN 0.763 nan 8.310 nan 0.000 0.484 135 N N 3.327 122.112 118.700 0.142 0.000 2.376 135 N HA 0.097 4.751 4.740 -0.142 0.000 0.249 135 N C 0.205 175.729 175.510 0.025 0.000 1.140 135 N CA -0.111 53.020 53.050 0.136 0.000 0.870 135 N CB 0.315 38.912 38.487 0.184 0.000 1.124 135 N HN 0.548 nan 8.380 nan 0.000 0.505 136 T N -1.451 113.126 114.554 0.038 0.000 2.903 136 T HA 0.052 4.317 4.350 -0.142 0.000 0.314 136 T C 1.067 175.653 174.700 -0.191 0.000 1.078 136 T CA 0.149 62.248 62.100 -0.003 0.000 1.114 136 T CB 0.655 69.578 68.868 0.091 0.000 0.987 136 T HN 0.261 nan 8.240 nan 0.000 0.548 137 S N 1.460 117.063 115.700 -0.162 0.000 2.456 137 S HA 0.076 4.461 4.470 -0.142 0.000 0.224 137 S C 1.528 176.053 174.600 -0.125 0.000 1.035 137 S CA 0.534 58.641 58.200 -0.154 0.000 0.940 137 S CB 0.298 63.491 63.200 -0.011 0.000 0.799 137 S HN 0.891 nan 8.310 nan 0.000 0.508 138 S N 0.017 115.615 115.700 -0.171 0.000 3.009 138 S HA 0.456 4.840 4.470 -0.142 0.000 0.254 138 S C -0.140 174.436 174.600 -0.040 0.000 1.004 138 S CA -0.565 57.561 58.200 -0.122 0.000 1.119 138 S CB -0.150 62.715 63.200 -0.558 0.000 1.075 138 S HN 0.164 nan 8.310 nan 0.000 0.618 139 L N 1.513 122.698 121.223 -0.063 0.000 2.334 139 L HA 0.542 4.796 4.340 -0.142 0.000 0.270 139 L C 0.255 177.158 176.870 0.055 0.000 1.018 139 L CA -0.881 53.969 54.840 0.016 0.000 0.811 139 L CB 1.415 43.494 42.059 0.034 0.000 1.271 139 L HN 0.211 nan 8.230 nan 0.000 0.443 140 Q N 1.456 121.297 119.800 0.068 0.000 2.307 140 Q HA 0.098 4.353 4.340 -0.142 0.000 0.261 140 Q C 0.855 176.926 176.000 0.117 0.000 1.051 140 Q CA -0.443 55.416 55.803 0.094 0.000 0.911 140 Q CB 0.830 29.600 28.738 0.052 0.000 1.227 140 Q HN 0.524 nan 8.270 nan 0.000 0.418 141 I N 3.313 124.010 120.570 0.210 0.000 2.194 141 I HA -0.311 3.773 4.170 -0.142 0.000 0.246 141 I C 1.878 177.995 176.117 0.001 0.000 1.093 141 I CA 1.448 62.860 61.300 0.187 0.000 1.355 141 I CB -1.461 36.691 38.000 0.253 0.000 1.046 141 I HN 0.655 nan 8.210 nan 0.000 0.413 142 T N 0.201 114.762 114.554 0.012 0.000 2.737 142 T HA -0.188 4.077 4.350 -0.142 0.000 0.269 142 T C 2.181 176.813 174.700 -0.114 0.000 1.040 142 T CA 1.987 64.052 62.100 -0.058 0.000 1.142 142 T CB -0.224 68.636 68.868 -0.013 0.000 0.861 142 T HN 0.318 nan 8.240 nan 0.000 0.456 143 S N 0.158 115.817 115.700 -0.067 0.000 2.383 143 S HA 0.034 4.418 4.470 -0.142 0.000 0.227 143 S C 1.985 176.514 174.600 -0.118 0.000 1.026 143 S CA 0.672 58.832 58.200 -0.068 0.000 0.981 143 S CB -0.347 62.842 63.200 -0.019 0.000 0.818 143 S HN 0.460 nan 8.310 nan 0.000 0.472 144 I N 1.312 121.789 120.570 -0.155 0.000 2.286 144 I HA -0.067 4.018 4.170 -0.142 0.000 0.245 144 I C 2.745 178.475 176.117 -0.645 0.000 1.104 144 I CA 0.971 62.146 61.300 -0.208 0.000 1.397 144 I CB -0.517 37.468 38.000 -0.024 0.000 1.072 144 I HN 0.316 nan 8.210 nan 0.000 0.417 145 A N 0.932 123.115 122.820 -1.061 0.000 1.902 145 A HA -0.214 4.021 4.320 -0.142 0.000 0.217 145 A C 1.816 179.064 177.584 -0.560 0.000 1.181 145 A CA 1.903 53.104 52.037 -1.394 0.000 0.623 145 A CB -0.819 17.610 19.000 -0.952 0.000 0.818 145 A HN 0.398 nan 8.150 nan 0.000 0.443 146 N N -0.136 118.371 118.700 -0.322 0.000 2.627 146 N HA 0.167 4.822 4.740 -0.142 0.000 0.196 146 N C 1.004 176.449 175.510 -0.107 0.000 1.268 146 N CA 0.720 53.672 53.050 -0.164 0.000 0.904 146 N CB -0.085 38.338 38.487 -0.108 0.000 1.016 146 N HN 0.484 nan 8.380 nan 0.000 0.448 147 A N -0.920 121.828 122.820 -0.120 0.000 2.308 147 A HA 0.130 4.364 4.320 -0.142 0.000 0.217 147 A C 1.139 178.751 177.584 0.046 0.000 1.216 147 A CA 0.421 52.451 52.037 -0.011 0.000 0.864 147 A CB -0.020 19.004 19.000 0.041 0.000 0.902 147 A HN 0.316 nan 8.150 nan 0.000 0.499 148 T N -4.005 110.553 114.554 0.006 0.000 2.773 148 T HA 0.484 4.749 4.350 -0.142 0.000 0.278 148 T C 0.220 174.920 174.700 0.000 0.000 1.011 148 T CA 0.368 62.505 62.100 0.063 0.000 1.014 148 T CB 1.383 70.331 68.868 0.133 0.000 1.293 148 T HN 0.322 nan 8.240 nan 0.000 0.554 149 T N -1.696 112.858 114.554 0.001 0.000 3.355 149 T HA 0.372 4.637 4.350 -0.142 0.000 0.276 149 T C 0.515 175.187 174.700 -0.047 0.000 1.003 149 T CA -0.711 61.377 62.100 -0.020 0.000 0.943 149 T CB -0.358 68.507 68.868 -0.005 0.000 1.158 149 T HN 0.753 nan 8.240 nan 0.000 0.513 150 R N 0.456 120.913 120.500 -0.071 0.000 2.615 150 R HA 0.220 4.475 4.340 -0.142 0.000 0.448 150 R C 0.597 176.862 176.300 -0.059 0.000 1.009 150 R CA -0.107 55.923 56.100 -0.117 0.000 1.111 150 R CB 0.168 30.298 30.300 -0.284 0.000 1.461 150 R HN 0.204 nan 8.270 nan 0.000 0.587 151 Q N 0.789 120.570 119.800 -0.032 0.000 2.197 151 Q HA -0.214 4.040 4.340 -0.142 0.000 0.207 151 Q C 1.310 177.331 176.000 0.036 0.000 0.984 151 Q CA 2.360 58.164 55.803 0.001 0.000 0.869 151 Q CB -0.014 28.697 28.738 -0.045 0.000 0.906 151 Q HN 0.539 nan 8.270 nan 0.000 0.426 152 D N -0.184 120.218 120.400 0.005 0.000 2.264 152 D HA -0.182 4.373 4.640 -0.142 0.000 0.208 152 D C 1.124 177.434 176.300 0.017 0.000 0.966 152 D CA 0.854 54.861 54.000 0.012 0.000 0.864 152 D CB -0.100 40.699 40.800 -0.001 0.000 0.933 152 D HN 0.223 nan 8.370 nan 0.000 0.499 153 R N -1.274 119.219 120.500 -0.011 0.000 2.468 153 R HA 0.216 4.471 4.340 -0.142 0.000 0.280 153 R C -0.530 175.747 176.300 -0.039 0.000 0.963 153 R CA -0.442 55.630 56.100 -0.048 0.000 1.083 153 R CB 0.284 30.506 30.300 -0.131 0.000 1.200 153 R HN 0.028 nan 8.270 nan 0.000 0.541 154 F N 0.620 120.507 119.950 -0.104 0.000 2.443 154 F HA 0.675 5.127 4.527 -0.124 0.000 0.335 154 F C -0.233 175.541 175.800 -0.045 0.000 1.104 154 F CA -0.920 57.023 58.000 -0.094 0.000 1.013 154 F CB 1.271 40.184 39.000 -0.145 0.000 1.136 154 F HN -0.046 nan 8.300 nan 0.000 0.470 155 A N 2.807 125.647 122.820 0.033 0.000 2.515 155 A HA 0.757 4.992 4.320 -0.142 0.000 0.299 155 A C -1.082 176.540 177.584 0.062 0.000 1.179 155 A CA -0.385 51.732 52.037 0.135 0.000 0.656 155 A CB 0.589 19.639 19.000 0.083 0.000 1.306 155 A HN 1.096 nan 8.150 nan 0.000 0.459 156 G N -0.871 107.964 108.800 0.058 0.000 2.356 156 G HA2 0.622 4.496 3.960 -0.142 0.000 0.322 156 G HA3 0.622 4.496 3.960 -0.142 0.000 0.322 156 G C -1.509 173.364 174.900 -0.044 0.000 1.125 156 G CA -0.293 44.800 45.100 -0.011 0.000 0.885 156 G HN 1.186 nan 8.290 nan 0.000 0.467 157 L N 2.211 123.433 121.223 -0.000 0.000 2.529 157 L HA 0.367 4.621 4.340 -0.142 0.000 0.260 157 L C -0.626 176.305 176.870 0.102 0.000 0.997 157 L CA -0.595 54.264 54.840 0.032 0.000 0.885 157 L CB 1.049 43.200 42.059 0.154 0.000 1.185 157 L HN 0.745 nan 8.230 nan 0.000 0.442 158 H N 3.735 122.701 119.070 -0.172 0.000 2.552 158 H HA 0.476 4.945 4.556 -0.145 0.000 0.311 158 H C -0.988 174.091 175.328 -0.416 0.000 1.071 158 H CA -0.581 55.359 56.048 -0.180 0.000 1.307 158 H CB 0.802 30.461 29.762 -0.172 0.000 1.416 158 H HN 0.453 nan 8.280 nan 0.000 0.464 159 F N 3.572 123.401 119.950 -0.201 0.000 2.518 159 F HA 0.388 4.837 4.527 -0.131 0.000 0.338 159 F C -0.625 174.674 175.800 -0.835 0.000 1.065 159 F CA -0.624 57.197 58.000 -0.299 0.000 1.012 159 F CB 0.988 39.948 39.000 -0.067 0.000 1.297 159 F HN 0.405 nan 8.300 nan 0.000 0.489 160 F N 0.414 120.448 119.950 0.140 0.000 2.529 160 F HA 0.302 4.747 4.527 -0.136 0.000 0.320 160 F C -0.086 175.788 175.800 0.124 0.000 1.118 160 F CA -1.219 56.818 58.000 0.062 0.000 0.915 160 F CB 1.147 40.132 39.000 -0.026 0.000 1.161 160 F HN 0.246 nan 8.300 nan 0.000 0.445 161 N N 4.851 123.691 118.700 0.234 0.000 2.452 161 N HA 0.203 4.858 4.740 -0.142 0.000 0.266 161 N C -2.750 172.971 175.510 0.352 0.000 1.175 161 N CA -1.579 51.614 53.050 0.238 0.000 0.945 161 N CB 0.600 39.200 38.487 0.189 0.000 1.063 161 N HN 0.217 nan 8.380 nan 0.000 0.472 162 P HA 0.098 nan 4.420 nan 0.000 0.293 162 P C 0.844 178.246 177.300 0.170 0.000 1.300 162 P CA -0.461 62.767 63.100 0.214 0.000 0.792 162 P CB 1.315 33.154 31.700 0.232 0.000 0.925 163 V N 4.884 124.882 119.914 0.139 0.000 2.439 163 V HA -0.199 3.836 4.120 -0.142 0.000 0.253 163 V C -0.627 175.547 176.094 0.133 0.000 1.074 163 V CA 2.212 64.606 62.300 0.157 0.000 1.076 163 V CB -2.338 29.518 31.823 0.056 0.000 0.664 163 V HN 0.547 nan 8.190 nan 0.000 0.461 164 P HA -0.011 nan 4.420 nan 0.000 0.225 164 P C 1.617 178.969 177.300 0.086 0.000 1.156 164 P CA 0.877 64.028 63.100 0.086 0.000 0.787 164 P CB 0.118 31.864 31.700 0.076 0.000 0.802 165 V N -1.890 118.082 119.914 0.097 0.000 2.490 165 V HA 0.055 4.090 4.120 -0.142 0.000 0.238 165 V C 1.134 177.274 176.094 0.076 0.000 1.056 165 V CA 0.792 63.138 62.300 0.077 0.000 1.075 165 V CB -0.742 31.126 31.823 0.074 0.000 0.746 165 V HN -0.000 nan 8.190 nan 0.000 0.479 166 M N 1.712 121.376 119.600 0.107 0.000 2.303 166 M HA 0.129 4.524 4.480 -0.142 0.000 0.350 166 M C 1.049 177.408 176.300 0.098 0.000 1.518 166 M CA 0.351 55.708 55.300 0.095 0.000 1.070 166 M CB -0.019 32.682 32.600 0.169 0.000 1.910 166 M HN 0.138 nan 8.290 nan 0.000 0.458 167 K N 1.575 121.997 120.400 0.037 0.000 2.296 167 K HA 0.082 4.317 4.320 -0.142 0.000 0.200 167 K C 0.451 177.073 176.600 0.036 0.000 1.048 167 K CA 0.235 56.548 56.287 0.044 0.000 0.966 167 K CB -0.101 32.418 32.500 0.031 0.000 0.754 167 K HN 0.513 nan 8.250 nan 0.000 0.466 168 L N 1.073 122.277 121.223 -0.032 0.000 2.439 168 L HA 0.099 4.354 4.340 -0.142 0.000 0.269 168 L C -0.625 176.293 176.870 0.080 0.000 1.179 168 L CA 0.090 54.883 54.840 -0.078 0.000 0.828 168 L CB 0.985 42.793 42.059 -0.418 0.000 1.106 168 L HN -0.249 nan 8.230 nan 0.000 0.467 169 V N 4.478 124.397 119.914 0.009 0.000 2.655 169 V HA 0.321 4.355 4.120 -0.142 0.000 0.301 169 V C -0.841 175.234 176.094 -0.031 0.000 1.082 169 V CA -0.742 61.473 62.300 -0.142 0.000 0.899 169 V CB 1.818 33.367 31.823 -0.457 0.000 1.014 169 V HN 0.789 nan 8.190 nan 0.000 0.429 170 E N 3.471 123.696 120.200 0.041 0.000 2.081 170 E HA 0.437 4.702 4.350 -0.142 0.000 0.281 170 E C -0.871 175.689 176.600 -0.067 0.000 0.986 170 E CA -0.487 55.932 56.400 0.033 0.000 0.796 170 E CB 2.135 31.905 29.700 0.117 0.000 1.085 170 E HN 0.438 nan 8.360 nan 0.000 0.398 171 V N 5.435 125.338 119.914 -0.020 0.000 2.385 171 V HA 0.176 4.211 4.120 -0.142 0.000 0.269 171 V C -0.161 175.961 176.094 0.046 0.000 1.043 171 V CA -0.459 61.852 62.300 0.018 0.000 0.906 171 V CB 0.165 32.032 31.823 0.073 0.000 0.995 171 V HN 0.517 nan 8.190 nan 0.000 0.467 172 I N 5.672 126.214 120.570 -0.047 0.000 2.330 172 I HA 0.392 4.477 4.170 -0.142 0.000 0.289 172 I C 0.322 176.472 176.117 0.056 0.000 1.001 172 I CA -0.156 61.107 61.300 -0.062 0.000 1.193 172 I CB 1.087 38.916 38.000 -0.285 0.000 1.345 172 I HN 0.431 nan 8.210 nan 0.000 0.461 173 K N 4.092 124.526 120.400 0.057 0.000 2.172 173 K HA 0.544 4.779 4.320 -0.142 0.000 0.276 173 K C 0.353 176.978 176.600 0.041 0.000 1.013 173 K CA -0.541 55.772 56.287 0.043 0.000 0.913 173 K CB 1.337 33.784 32.500 -0.089 0.000 1.055 173 K HN 0.755 nan 8.250 nan 0.000 0.461 174 T N -0.913 113.675 114.554 0.056 0.000 2.897 174 T HA 0.315 4.580 4.350 -0.142 0.000 0.278 174 T C -1.999 172.710 174.700 0.015 0.000 0.981 174 T CA -1.961 60.167 62.100 0.046 0.000 0.973 174 T CB 1.250 70.146 68.868 0.047 0.000 1.092 174 T HN 0.218 nan 8.240 nan 0.000 0.543 175 P HA 0.159 nan 4.420 nan 0.000 0.234 175 P C 0.987 178.283 177.300 -0.007 0.000 1.167 175 P CA 0.865 63.961 63.100 -0.007 0.000 0.763 175 P CB -0.059 31.637 31.700 -0.006 0.000 0.835 176 M N -3.077 116.523 119.600 0.000 0.000 2.514 176 M HA 0.071 4.466 4.480 -0.142 0.000 0.258 176 M C 0.447 176.756 176.300 0.014 0.000 1.159 176 M CA 0.382 55.682 55.300 0.001 0.000 1.116 176 M CB -0.335 32.260 32.600 -0.007 0.000 1.333 176 M HN -0.294 nan 8.290 nan 0.000 0.487 177 T N 2.214 116.786 114.554 0.031 0.000 2.933 177 T HA 0.059 4.324 4.350 -0.142 0.000 0.306 177 T C 0.530 175.254 174.700 0.040 0.000 1.045 177 T CA -0.063 62.069 62.100 0.053 0.000 1.143 177 T CB 0.280 69.194 68.868 0.078 0.000 1.003 177 T HN 0.415 nan 8.240 nan 0.000 0.540 178 S N 2.254 117.985 115.700 0.051 0.000 2.610 178 S HA 0.209 4.593 4.470 -0.142 0.000 0.273 178 S C 1.245 175.899 174.600 0.091 0.000 1.274 178 S CA -0.815 57.415 58.200 0.050 0.000 1.023 178 S CB 1.417 64.641 63.200 0.040 0.000 0.962 178 S HN 0.653 nan 8.310 nan 0.000 0.523 179 Q N 2.082 121.930 119.800 0.081 0.000 2.096 179 Q HA -0.152 4.102 4.340 -0.142 0.000 0.204 179 Q C 1.744 177.854 176.000 0.183 0.000 0.982 179 Q CA 2.129 58.015 55.803 0.139 0.000 0.850 179 Q CB -0.459 28.334 28.738 0.090 0.000 0.901 179 Q HN 0.864 nan 8.270 nan 0.000 0.422 180 K N -0.939 119.526 120.400 0.109 0.000 2.032 180 K HA -0.132 4.103 4.320 -0.142 0.000 0.209 180 K C 2.199 178.847 176.600 0.080 0.000 1.048 180 K CA 1.776 58.112 56.287 0.083 0.000 0.927 180 K CB -0.363 32.169 32.500 0.054 0.000 0.712 180 K HN 0.238 nan 8.250 nan 0.000 0.441 181 T N 1.270 115.875 114.554 0.085 0.000 2.708 181 T HA -0.171 4.094 4.350 -0.142 0.000 0.266 181 T C 1.472 176.229 174.700 0.096 0.000 1.037 181 T CA 1.368 63.508 62.100 0.067 0.000 1.146 181 T CB -0.389 68.516 68.868 0.062 0.000 0.865 181 T HN 0.192 nan 8.240 nan 0.000 0.435 182 F N 2.230 122.186 119.950 0.010 0.000 2.025 182 F HA -0.159 4.283 4.527 -0.142 0.000 0.297 182 F C 2.284 178.098 175.800 0.023 0.000 1.132 182 F CA 1.706 59.715 58.000 0.014 0.000 1.191 182 F CB -0.600 38.407 39.000 0.013 0.000 0.963 182 F HN 0.208 nan 8.300 nan 0.000 0.481 183 E N -0.107 120.044 120.200 -0.082 0.000 2.070 183 E HA -0.241 4.023 4.350 -0.142 0.000 0.197 183 E C 2.329 178.839 176.600 -0.151 0.000 1.004 183 E CA 1.802 58.096 56.400 -0.176 0.000 0.805 183 E CB -0.484 29.224 29.700 0.012 0.000 0.744 183 E HN 0.384 nan 8.360 nan 0.000 0.451 184 S N 1.116 116.782 115.700 -0.058 0.000 2.359 184 S HA -0.169 4.216 4.470 -0.142 0.000 0.223 184 S C 2.063 176.657 174.600 -0.011 0.000 1.039 184 S CA 1.034 59.224 58.200 -0.018 0.000 1.042 184 S CB -0.336 62.861 63.200 -0.006 0.000 0.915 184 S HN 0.191 nan 8.310 nan 0.000 0.439 185 L N 1.083 122.276 121.223 -0.050 0.000 2.127 185 L HA -0.103 4.152 4.340 -0.142 0.000 0.211 185 L C 2.306 179.146 176.870 -0.051 0.000 1.089 185 L CA 0.688 55.529 54.840 0.003 0.000 0.757 185 L CB -0.628 41.417 42.059 -0.023 0.000 0.899 185 L HN 0.201 nan 8.230 nan 0.000 0.434 186 V N -0.294 119.469 119.914 -0.253 0.000 2.270 186 V HA -0.282 3.752 4.120 -0.142 0.000 0.245 186 V C 2.145 178.172 176.094 -0.111 0.000 1.043 186 V CA 1.943 64.073 62.300 -0.282 0.000 1.014 186 V CB -0.461 31.071 31.823 -0.485 0.000 0.645 186 V HN 0.453 nan 8.190 nan 0.000 0.447 187 D N -0.431 119.935 120.400 -0.057 0.000 2.123 187 D HA -0.211 4.344 4.640 -0.142 0.000 0.196 187 D C 1.964 178.324 176.300 0.101 0.000 0.992 187 D CA 1.514 55.524 54.000 0.018 0.000 0.833 187 D CB -0.293 40.532 40.800 0.042 0.000 0.954 187 D HN 0.438 nan 8.370 nan 0.000 0.455 188 F N 2.202 122.142 119.950 -0.017 0.000 2.095 188 F HA -0.213 4.234 4.527 -0.133 0.000 0.298 188 F C 2.505 178.314 175.800 0.015 0.000 1.104 188 F CA 1.228 59.238 58.000 0.017 0.000 1.232 188 F CB -0.500 38.491 39.000 -0.015 0.000 0.987 188 F HN -0.181 nan 8.300 nan 0.000 0.475 189 S N 0.315 115.963 115.700 -0.086 0.000 2.374 189 S HA -0.244 4.140 4.470 -0.142 0.000 0.227 189 S C 1.952 176.457 174.600 -0.158 0.000 1.037 189 S CA 1.768 59.858 58.200 -0.184 0.000 1.024 189 S CB -0.360 62.764 63.200 -0.127 0.000 0.861 189 S HN 0.430 nan 8.310 nan 0.000 0.456 190 K N 1.091 121.430 120.400 -0.101 0.000 2.103 190 K HA 0.126 4.360 4.320 -0.142 0.000 0.204 190 K C 2.379 178.951 176.600 -0.047 0.000 1.052 190 K CA 0.930 57.170 56.287 -0.077 0.000 0.945 190 K CB -0.259 32.200 32.500 -0.068 0.000 0.722 190 K HN 0.325 nan 8.250 nan 0.000 0.443 191 A N 1.411 124.221 122.820 -0.018 0.000 2.019 191 A HA -0.097 4.138 4.320 -0.142 0.000 0.219 191 A C 1.928 179.539 177.584 0.045 0.000 1.164 191 A CA 1.115 53.191 52.037 0.064 0.000 0.644 191 A CB -0.509 18.633 19.000 0.236 0.000 0.805 191 A HN 0.176 nan 8.150 nan 0.000 0.449 192 L N -1.162 119.981 121.223 -0.133 0.000 2.610 192 L HA 0.101 4.355 4.340 -0.142 0.000 0.232 192 L C 1.663 178.512 176.870 -0.035 0.000 1.149 192 L CA 0.541 55.295 54.840 -0.144 0.000 0.872 192 L CB -0.378 41.484 42.059 -0.328 0.000 0.992 192 L HN 0.598 nan 8.230 nan 0.000 0.447 193 G N 0.055 108.839 108.800 -0.028 0.000 2.147 193 G HA2 -0.225 3.649 3.960 -0.142 0.000 0.244 193 G HA3 -0.225 3.649 3.960 -0.142 0.000 0.244 193 G C 0.222 175.120 174.900 -0.003 0.000 1.005 193 G CA 0.063 45.157 45.100 -0.009 0.000 0.713 193 G HN 0.167 nan 8.290 nan 0.000 0.515 194 K N -0.511 119.877 120.400 -0.020 0.000 2.245 194 K HA 0.582 4.816 4.320 -0.142 0.000 0.234 194 K C -0.372 176.230 176.600 0.003 0.000 1.021 194 K CA -0.963 55.327 56.287 0.005 0.000 0.898 194 K CB 1.047 33.541 32.500 -0.011 0.000 1.163 194 K HN 0.397 nan 8.250 nan 0.000 0.459 195 H N 2.152 121.186 119.070 -0.061 0.000 2.638 195 H HA 0.287 4.757 4.556 -0.143 0.000 0.303 195 H C -2.232 173.051 175.328 -0.074 0.000 1.034 195 H CA -1.851 54.160 56.048 -0.061 0.000 1.225 195 H CB 1.102 30.831 29.762 -0.056 0.000 1.394 195 H HN 0.173 nan 8.280 nan 0.000 0.477 196 P HA 0.104 nan 4.420 nan 0.000 0.282 196 P C -1.016 176.371 177.300 0.145 0.000 1.249 196 P CA -0.475 62.653 63.100 0.046 0.000 0.806 196 P CB 2.417 34.082 31.700 -0.058 0.000 0.984 197 V N 1.821 121.795 119.914 0.101 0.000 2.488 197 V HA 0.163 4.198 4.120 -0.142 0.000 0.293 197 V C 0.413 176.574 176.094 0.111 0.000 1.027 197 V CA -0.592 61.774 62.300 0.109 0.000 0.862 197 V CB 1.544 33.403 31.823 0.061 0.000 1.008 197 V HN 0.674 nan 8.190 nan 0.000 0.428 198 S N 4.483 120.281 115.700 0.163 0.000 2.510 198 S HA 0.324 4.708 4.470 -0.142 0.000 0.279 198 S C -0.066 174.595 174.600 0.101 0.000 1.284 198 S CA -0.129 58.189 58.200 0.196 0.000 1.059 198 S CB -0.172 63.188 63.200 0.267 0.000 0.901 198 S HN 0.819 nan 8.310 nan 0.000 0.491 199 C N 4.823 124.168 119.300 0.075 0.000 2.719 199 C HA 0.600 4.975 4.460 -0.142 0.000 0.327 199 C C 0.294 175.330 174.990 0.075 0.000 1.238 199 C CA -1.101 57.965 59.018 0.080 0.000 1.727 199 C CB 1.568 29.374 27.740 0.109 0.000 2.256 199 C HN 0.853 nan 8.230 nan 0.000 0.489 200 K N 0.673 121.138 120.400 0.109 0.000 2.107 200 K HA 0.235 4.469 4.320 -0.142 0.000 0.251 200 K C -0.518 176.203 176.600 0.201 0.000 1.012 200 K CA -0.213 56.137 56.287 0.104 0.000 0.920 200 K CB 0.445 32.993 32.500 0.081 0.000 1.033 200 K HN 0.626 nan 8.250 nan 0.000 0.478 201 D N 1.973 122.482 120.400 0.180 0.000 2.619 201 D HA 0.017 4.571 4.640 -0.142 0.000 0.224 201 D C -0.970 175.460 176.300 0.217 0.000 1.133 201 D CA -0.142 54.026 54.000 0.280 0.000 1.017 201 D CB -0.274 40.644 40.800 0.197 0.000 1.077 201 D HN 0.445 nan 8.370 nan 0.000 0.503 202 T N 0.252 114.944 114.554 0.229 0.000 2.856 202 T HA 0.566 4.830 4.350 -0.142 0.000 0.283 202 T C -2.664 171.994 174.700 -0.070 0.000 1.008 202 T CA -2.210 59.931 62.100 0.068 0.000 0.997 202 T CB 1.864 70.761 68.868 0.049 0.000 0.992 202 T HN 0.024 nan 8.240 nan 0.000 0.454 203 P HA 0.157 nan 4.420 nan 0.000 0.258 203 P C 1.115 178.299 177.300 -0.194 0.000 1.172 203 P CA 1.119 64.123 63.100 -0.160 0.000 0.762 203 P CB 0.055 31.666 31.700 -0.148 0.000 0.764 204 G N 2.856 111.531 108.800 -0.208 0.000 2.225 204 G HA2 -0.335 3.539 3.960 -0.142 0.000 0.254 204 G HA3 -0.335 3.539 3.960 -0.142 0.000 0.254 204 G C 0.401 175.291 174.900 -0.016 0.000 0.988 204 G CA 0.129 45.258 45.100 0.049 0.000 0.625 204 G HN 0.393 nan 8.290 nan 0.000 0.527 205 F N -1.440 118.634 119.950 0.207 0.000 2.512 205 F HA -0.339 4.102 4.527 -0.143 0.000 0.290 205 F C 2.292 178.189 175.800 0.161 0.000 1.459 205 F CA 1.827 59.937 58.000 0.184 0.000 1.366 205 F CB -1.696 37.457 39.000 0.256 0.000 3.242 205 F HN 0.213 nan 8.300 nan 0.000 0.190 206 I N -1.451 119.365 120.570 0.410 0.000 3.325 206 I HA -0.058 4.027 4.170 -0.142 0.000 0.237 206 I C 1.982 178.230 176.117 0.218 0.000 1.068 206 I CA 0.724 62.162 61.300 0.231 0.000 1.511 206 I CB -0.699 37.392 38.000 0.152 0.000 1.409 206 I HN 0.315 nan 8.210 nan 0.000 0.464 207 V N 0.987 121.042 119.914 0.234 0.000 2.277 207 V HA -0.333 3.701 4.120 -0.142 0.000 0.253 207 V C 2.540 178.802 176.094 0.281 0.000 1.067 207 V CA 2.545 64.964 62.300 0.198 0.000 1.047 207 V CB -0.844 31.084 31.823 0.174 0.000 0.649 207 V HN 0.391 nan 8.190 nan 0.000 0.447 208 S N -0.771 115.171 115.700 0.404 0.000 2.387 208 S HA -0.154 4.231 4.470 -0.142 0.000 0.226 208 S C 2.081 176.918 174.600 0.395 0.000 1.026 208 S CA 1.288 59.731 58.200 0.405 0.000 0.972 208 S CB -0.369 63.107 63.200 0.459 0.000 0.814 208 S HN 0.499 nan 8.310 nan 0.000 0.477 209 R N 1.537 122.211 120.500 0.290 0.000 2.159 209 R HA 0.072 4.327 4.340 -0.142 0.000 0.237 209 R C 1.619 177.986 176.300 0.111 0.000 1.131 209 R CA 1.314 57.484 56.100 0.117 0.000 0.982 209 R CB -0.551 29.759 30.300 0.016 0.000 0.868 209 R HN 0.419 nan 8.270 nan 0.000 0.453 210 L N -1.123 120.187 121.223 0.145 0.000 2.470 210 L HA 0.132 4.386 4.340 -0.142 0.000 0.219 210 L C 1.781 178.751 176.870 0.167 0.000 1.071 210 L CA 0.051 54.961 54.840 0.116 0.000 0.850 210 L CB -0.207 41.892 42.059 0.067 0.000 1.040 210 L HN 0.168 nan 8.230 nan 0.000 0.475 211 L N -0.659 120.688 121.223 0.206 0.000 2.168 211 L HA 0.010 4.265 4.340 -0.142 0.000 0.203 211 L C 2.260 179.305 176.870 0.291 0.000 1.078 211 L CA 1.310 56.305 54.840 0.258 0.000 0.780 211 L CB -0.094 42.087 42.059 0.203 0.000 0.939 211 L HN -0.139 nan 8.230 nan 0.000 0.451 212 V N 0.859 120.942 119.914 0.281 0.000 2.233 212 V HA -0.186 3.849 4.120 -0.142 0.000 0.247 212 V C -0.082 176.156 176.094 0.240 0.000 1.050 212 V CA 2.345 64.799 62.300 0.255 0.000 1.010 212 V CB -1.846 30.189 31.823 0.353 0.000 0.637 212 V HN 0.324 nan 8.190 nan 0.000 0.444 213 P HA -0.219 nan 4.420 nan 0.000 0.216 213 P C 1.617 179.015 177.300 0.163 0.000 1.150 213 P CA 1.661 64.890 63.100 0.216 0.000 0.843 213 P CB -0.155 31.646 31.700 0.168 0.000 0.787 214 Y N 0.165 120.510 120.300 0.075 0.000 2.242 214 Y HA -0.124 4.340 4.550 -0.143 0.000 0.291 214 Y C 1.863 177.769 175.900 0.009 0.000 1.137 214 Y CA 1.265 59.392 58.100 0.046 0.000 1.181 214 Y CB -1.182 37.311 38.460 0.056 0.000 0.989 214 Y HN -0.180 nan 8.280 nan 0.000 0.527 215 L N -0.593 120.388 121.223 -0.404 0.000 2.056 215 L HA -0.228 4.027 4.340 -0.142 0.000 0.207 215 L C 2.430 179.080 176.870 -0.367 0.000 1.078 215 L CA 1.048 55.556 54.840 -0.553 0.000 0.749 215 L CB -0.568 41.335 42.059 -0.261 0.000 0.901 215 L HN 0.281 nan 8.230 nan 0.000 0.433 216 M N -0.578 118.934 119.600 -0.147 0.000 2.067 216 M HA -0.180 4.214 4.480 -0.142 0.000 0.260 216 M C 2.252 178.505 176.300 -0.078 0.000 1.069 216 M CA 1.587 56.849 55.300 -0.063 0.000 1.117 216 M CB -1.163 31.460 32.600 0.038 0.000 1.334 216 M HN 0.179 nan 8.290 nan 0.000 0.407 217 E N 0.397 120.559 120.200 -0.064 0.000 2.070 217 E HA -0.170 4.095 4.350 -0.142 0.000 0.197 217 E C 2.093 178.656 176.600 -0.063 0.000 1.004 217 E CA 1.720 58.105 56.400 -0.026 0.000 0.805 217 E CB -0.406 29.313 29.700 0.032 0.000 0.744 217 E HN 0.516 nan 8.360 nan 0.000 0.451 218 A N 1.101 123.794 122.820 -0.211 0.000 1.940 218 A HA -0.187 4.048 4.320 -0.142 0.000 0.219 218 A C 2.336 179.850 177.584 -0.116 0.000 1.176 218 A CA 1.344 53.243 52.037 -0.229 0.000 0.631 218 A CB -0.677 17.991 19.000 -0.553 0.000 0.814 218 A HN 0.198 nan 8.150 nan 0.000 0.446 219 I N -1.088 119.364 120.570 -0.196 0.000 2.179 219 I HA -0.276 3.809 4.170 -0.142 0.000 0.242 219 I C 2.765 178.998 176.117 0.195 0.000 1.088 219 I CA 1.543 62.886 61.300 0.071 0.000 1.357 219 I CB -0.360 37.671 38.000 0.053 0.000 1.051 219 I HN 0.278 nan 8.210 nan 0.000 0.409 220 R N 0.479 121.036 120.500 0.095 0.000 2.105 220 R HA -0.175 4.080 4.340 -0.142 0.000 0.239 220 R C 2.358 178.715 176.300 0.095 0.000 1.135 220 R CA 1.250 57.403 56.100 0.088 0.000 0.967 220 R CB -0.455 29.877 30.300 0.053 0.000 0.861 220 R HN 0.354 nan 8.270 nan 0.000 0.442 221 L N -0.176 121.113 121.223 0.109 0.000 2.083 221 L HA -0.228 4.027 4.340 -0.142 0.000 0.209 221 L C 2.233 179.192 176.870 0.148 0.000 1.083 221 L CA 1.375 56.282 54.840 0.111 0.000 0.752 221 L CB -0.250 41.879 42.059 0.117 0.000 0.899 221 L HN 0.173 nan 8.230 nan 0.000 0.433 222 Y N 0.811 121.162 120.300 0.085 0.000 2.220 222 Y HA -0.210 4.255 4.550 -0.142 0.000 0.291 222 Y C 2.375 178.288 175.900 0.022 0.000 1.129 222 Y CA 1.842 59.969 58.100 0.045 0.000 1.161 222 Y CB -0.150 38.339 38.460 0.048 0.000 0.997 222 Y HN 0.291 nan 8.280 nan 0.000 0.522 223 E N -0.305 119.900 120.200 0.008 0.000 2.204 223 E HA -0.194 4.070 4.350 -0.142 0.000 0.194 223 E C 2.233 178.779 176.600 -0.090 0.000 0.989 223 E CA 0.729 57.080 56.400 -0.082 0.000 0.824 223 E CB -0.155 29.569 29.700 0.041 0.000 0.756 223 E HN 0.386 nan 8.360 nan 0.000 0.477 224 R N -0.298 120.178 120.500 -0.039 0.000 2.115 224 R HA -0.094 4.161 4.340 -0.142 0.000 0.230 224 R C 1.294 177.558 176.300 -0.060 0.000 1.111 224 R CA 1.224 57.306 56.100 -0.030 0.000 0.976 224 R CB 0.040 30.341 30.300 0.003 0.000 0.870 224 R HN 0.317 nan 8.270 nan 0.000 0.445 225 G N -0.614 108.126 108.800 -0.100 0.000 2.148 225 G HA2 -0.176 3.698 3.960 -0.142 0.000 0.203 225 G HA3 -0.176 3.698 3.960 -0.142 0.000 0.203 225 G C 0.105 174.972 174.900 -0.054 0.000 0.993 225 G CA 0.279 45.312 45.100 -0.112 0.000 0.661 225 G HN 0.357 nan 8.290 nan 0.000 0.518 226 D N 0.401 120.790 120.400 -0.018 0.000 2.323 226 D HA 0.481 5.036 4.640 -0.142 0.000 0.209 226 D C 1.298 177.619 176.300 0.034 0.000 0.973 226 D CA 1.506 55.513 54.000 0.012 0.000 0.874 226 D CB 0.523 41.339 40.800 0.026 0.000 0.930 226 D HN 1.261 nan 8.370 nan 0.000 0.521 227 A N -0.079 122.776 122.820 0.057 0.000 2.597 227 A HA 0.504 4.738 4.320 -0.142 0.000 0.292 227 A C -0.542 177.149 177.584 0.179 0.000 1.057 227 A CA -0.638 51.457 52.037 0.095 0.000 0.674 227 A CB 0.806 19.869 19.000 0.104 0.000 1.278 227 A HN 0.001 nan 8.150 nan 0.000 0.416 228 S N 0.309 116.097 115.700 0.147 0.000 2.652 228 S HA 0.426 4.810 4.470 -0.142 0.000 0.270 228 S C 0.730 175.323 174.600 -0.011 0.000 1.243 228 S CA -0.099 58.203 58.200 0.171 0.000 0.999 228 S CB 1.133 64.387 63.200 0.090 0.000 0.973 228 S HN 0.710 nan 8.310 nan 0.000 0.544 229 K N 0.733 120.888 120.400 -0.407 0.000 2.057 229 K HA -0.136 4.098 4.320 -0.142 0.000 0.207 229 K C 1.899 178.423 176.600 -0.127 0.000 1.049 229 K CA 1.796 57.616 56.287 -0.778 0.000 0.931 229 K CB -0.284 31.298 32.500 -1.530 0.000 0.714 229 K HN 0.626 nan 8.250 nan 0.000 0.440 230 E N 1.168 121.363 120.200 -0.009 0.000 2.038 230 E HA -0.182 4.083 4.350 -0.142 0.000 0.195 230 E C 1.719 178.358 176.600 0.064 0.000 1.000 230 E CA 1.460 57.902 56.400 0.071 0.000 0.803 230 E CB -0.233 29.493 29.700 0.044 0.000 0.750 230 E HN 0.232 nan 8.360 nan 0.000 0.448 231 D N 0.079 120.510 120.400 0.053 0.000 2.144 231 D HA -0.118 4.437 4.640 -0.142 0.000 0.199 231 D C 1.884 178.235 176.300 0.084 0.000 0.984 231 D CA 0.656 54.691 54.000 0.059 0.000 0.834 231 D CB -0.093 40.738 40.800 0.052 0.000 0.955 231 D HN 0.101 nan 8.370 nan 0.000 0.465 232 I N 1.710 122.349 120.570 0.116 0.000 2.163 232 I HA -0.221 3.863 4.170 -0.142 0.000 0.243 232 I C 1.832 178.055 176.117 0.176 0.000 1.085 232 I CA 1.341 62.741 61.300 0.167 0.000 1.347 232 I CB -0.840 37.327 38.000 0.278 0.000 1.044 232 I HN -0.045 nan 8.210 nan 0.000 0.408 233 D N 0.413 120.934 120.400 0.202 0.000 2.097 233 D HA -0.124 4.430 4.640 -0.142 0.000 0.197 233 D C 2.185 178.556 176.300 0.119 0.000 0.984 233 D CA 1.620 55.735 54.000 0.191 0.000 0.826 233 D CB -0.309 40.619 40.800 0.212 0.000 0.973 233 D HN 0.245 nan 8.370 nan 0.000 0.460 234 T N 1.082 115.686 114.554 0.084 0.000 2.665 234 T HA -0.185 4.080 4.350 -0.142 0.000 0.268 234 T C 2.005 176.730 174.700 0.041 0.000 1.035 234 T CA 1.830 63.960 62.100 0.050 0.000 1.151 234 T CB -0.400 68.489 68.868 0.034 0.000 0.862 234 T HN 0.207 nan 8.240 nan 0.000 0.438 235 A N 1.952 124.801 122.820 0.047 0.000 1.865 235 A HA -0.129 4.105 4.320 -0.142 0.000 0.217 235 A C 2.304 179.887 177.584 -0.002 0.000 1.191 235 A CA 1.744 53.796 52.037 0.025 0.000 0.623 235 A CB -0.631 18.393 19.000 0.039 0.000 0.826 235 A HN 0.325 nan 8.150 nan 0.000 0.444 236 M N -0.389 119.229 119.600 0.030 0.000 2.213 236 M HA -0.081 4.313 4.480 -0.142 0.000 0.263 236 M C 1.876 178.136 176.300 -0.066 0.000 1.062 236 M CA 1.461 56.743 55.300 -0.030 0.000 1.105 236 M CB -1.113 31.581 32.600 0.157 0.000 1.385 236 M HN 0.430 nan 8.290 nan 0.000 0.417 237 K N -0.042 120.377 120.400 0.032 0.000 2.021 237 K HA 0.067 4.302 4.320 -0.142 0.000 0.205 237 K C 2.014 178.611 176.600 -0.006 0.000 1.047 237 K CA 0.839 57.153 56.287 0.044 0.000 0.943 237 K CB -0.024 32.515 32.500 0.065 0.000 0.725 237 K HN 0.269 nan 8.250 nan 0.000 0.439 238 L N -0.164 121.053 121.223 -0.010 0.000 2.313 238 L HA 0.011 4.266 4.340 -0.142 0.000 0.214 238 L C 2.239 179.083 176.870 -0.043 0.000 1.119 238 L CA 0.853 55.681 54.840 -0.019 0.000 0.809 238 L CB -0.300 41.754 42.059 -0.008 0.000 0.933 238 L HN 0.324 nan 8.230 nan 0.000 0.449 239 G N -0.641 108.118 108.800 -0.069 0.000 2.510 239 G HA2 0.076 3.950 3.960 -0.142 0.000 0.212 239 G HA3 0.076 3.950 3.960 -0.142 0.000 0.212 239 G C 1.430 176.239 174.900 -0.151 0.000 1.151 239 G CA 0.703 45.748 45.100 -0.091 0.000 0.817 239 G HN 0.366 nan 8.290 nan 0.000 0.534 240 A N -0.643 122.022 122.820 -0.258 0.000 2.390 240 A HA 0.515 4.750 4.320 -0.142 0.000 0.232 240 A C 1.813 179.231 177.584 -0.276 0.000 1.233 240 A CA 1.153 52.945 52.037 -0.408 0.000 0.907 240 A CB -0.095 18.347 19.000 -0.930 0.000 0.967 240 A HN 1.512 nan 8.150 nan 0.000 0.512 241 G N -1.218 107.504 108.800 -0.131 0.000 2.153 241 G HA2 -0.283 3.591 3.960 -0.142 0.000 0.252 241 G HA3 -0.283 3.591 3.960 -0.142 0.000 0.252 241 G C -0.100 174.882 174.900 0.137 0.000 0.994 241 G CA 0.306 45.406 45.100 -0.000 0.000 0.698 241 G HN 0.341 nan 8.290 nan 0.000 0.521 242 Y N -0.200 120.091 120.300 -0.015 0.000 2.497 242 Y HA 0.289 4.754 4.550 -0.141 0.000 0.334 242 Y C -0.360 175.535 175.900 -0.008 0.000 1.199 242 Y CA -1.757 56.336 58.100 -0.013 0.000 1.425 242 Y CB 0.272 38.736 38.460 0.008 0.000 1.291 242 Y HN -0.013 nan 8.280 nan 0.000 0.562 243 P HA -0.118 nan 4.420 nan 0.000 0.215 243 P C -0.185 177.135 177.300 0.034 0.000 1.153 243 P CA 1.847 64.967 63.100 0.032 0.000 0.853 243 P CB 0.329 32.010 31.700 -0.032 0.000 0.788 244 M N -2.016 117.616 119.600 0.054 0.000 2.501 244 M HA 0.450 4.845 4.480 -0.142 0.000 0.293 244 M C 0.358 176.748 176.300 0.151 0.000 1.192 244 M CA -0.928 54.410 55.300 0.064 0.000 0.886 244 M CB 2.444 35.041 32.600 -0.005 0.000 1.710 244 M HN -0.234 nan 8.290 nan 0.000 0.457 245 G N 1.318 110.214 108.800 0.161 0.000 2.594 245 G HA2 0.285 4.160 3.960 -0.142 0.000 0.243 245 G HA3 0.285 4.160 3.960 -0.142 0.000 0.243 245 G C -1.767 173.238 174.900 0.176 0.000 1.229 245 G CA -1.020 44.203 45.100 0.206 0.000 0.843 245 G HN 0.498 nan 8.290 nan 0.000 0.578 246 P HA -0.125 nan 4.420 nan 0.000 0.220 246 P C 1.262 178.398 177.300 -0.275 0.000 1.148 246 P CA 1.171 64.173 63.100 -0.164 0.000 0.803 246 P CB 0.099 31.515 31.700 -0.474 0.000 0.782 247 F N 0.691 120.631 119.950 -0.017 0.000 2.234 247 F HA 0.020 4.462 4.527 -0.142 0.000 0.296 247 F C 2.573 178.527 175.800 0.257 0.000 1.089 247 F CA 1.002 58.982 58.000 -0.033 0.000 1.343 247 F CB -0.878 37.967 39.000 -0.258 0.000 1.040 247 F HN -0.090 nan 8.300 nan 0.000 0.498 248 E N 0.120 120.604 120.200 0.474 0.000 2.051 248 E HA -0.238 4.026 4.350 -0.142 0.000 0.192 248 E C 2.119 178.904 176.600 0.308 0.000 0.991 248 E CA 1.270 57.923 56.400 0.420 0.000 0.799 248 E CB -0.397 29.447 29.700 0.241 0.000 0.748 248 E HN 0.209 nan 8.360 nan 0.000 0.449 249 L N 1.047 122.386 121.223 0.194 0.000 2.046 249 L HA -0.170 4.084 4.340 -0.142 0.000 0.208 249 L C 2.037 179.026 176.870 0.198 0.000 1.077 249 L CA 1.469 56.402 54.840 0.155 0.000 0.747 249 L CB -0.392 41.718 42.059 0.085 0.000 0.896 249 L HN 0.136 nan 8.230 nan 0.000 0.432 250 L N -0.696 120.628 121.223 0.168 0.000 1.989 250 L HA -0.265 3.990 4.340 -0.142 0.000 0.211 250 L C 2.290 179.297 176.870 0.229 0.000 1.071 250 L CA 1.675 56.623 54.840 0.179 0.000 0.749 250 L CB -0.739 41.464 42.059 0.240 0.000 0.890 250 L HN 0.273 nan 8.230 nan 0.000 0.431 251 D N -1.285 119.312 120.400 0.328 0.000 2.123 251 D HA -0.244 4.311 4.640 -0.142 0.000 0.196 251 D C 1.892 178.296 176.300 0.172 0.000 0.992 251 D CA 1.225 55.398 54.000 0.288 0.000 0.833 251 D CB -0.192 40.895 40.800 0.479 0.000 0.954 251 D HN 0.289 nan 8.370 nan 0.000 0.455 252 Y N 0.856 121.194 120.300 0.064 0.000 2.181 252 Y HA -0.187 4.279 4.550 -0.140 0.000 0.288 252 Y C 2.216 178.124 175.900 0.014 0.000 1.146 252 Y CA 1.111 59.216 58.100 0.008 0.000 1.164 252 Y CB -0.188 38.295 38.460 0.039 0.000 0.982 252 Y HN -0.184 nan 8.280 nan 0.000 0.515 253 V N -0.585 119.440 119.914 0.185 0.000 2.453 253 V HA 0.088 4.123 4.120 -0.142 0.000 0.247 253 V C 0.816 176.909 176.094 -0.002 0.000 1.048 253 V CA 1.348 63.699 62.300 0.085 0.000 1.049 253 V CB -1.025 30.868 31.823 0.117 0.000 0.672 253 V HN 0.641 nan 8.190 nan 0.000 0.457 254 G N -0.695 108.109 108.800 0.006 0.000 3.435 254 G HA2 -0.104 3.770 3.960 -0.142 0.000 0.683 254 G HA3 -0.104 3.770 3.960 -0.142 0.000 0.683 254 G C -0.074 174.760 174.900 -0.110 0.000 1.189 254 G CA -0.239 44.837 45.100 -0.041 0.000 1.069 254 G HN 0.127 nan 8.290 nan 0.000 0.508 255 L N 1.489 122.660 121.223 -0.087 0.000 2.083 255 L HA -0.071 4.184 4.340 -0.142 0.000 0.209 255 L C 2.877 179.504 176.870 -0.405 0.000 1.083 255 L CA 1.947 56.690 54.840 -0.163 0.000 0.752 255 L CB -0.458 41.529 42.059 -0.120 0.000 0.899 255 L HN 0.828 nan 8.230 nan 0.000 0.433 256 D N -0.685 119.309 120.400 -0.677 0.000 2.097 256 D HA -0.181 4.373 4.640 -0.142 0.000 0.195 256 D C 1.814 177.256 176.300 -1.431 0.000 0.989 256 D CA 1.911 55.152 54.000 -1.265 0.000 0.827 256 D CB -0.602 39.092 40.800 -1.844 0.000 0.966 256 D HN 0.203 nan 8.370 nan 0.000 0.456 257 T N 0.546 114.659 114.554 -0.735 0.000 2.746 257 T HA -0.105 4.160 4.350 -0.142 0.000 0.267 257 T C 2.066 176.561 174.700 -0.342 0.000 1.039 257 T CA 2.107 63.977 62.100 -0.383 0.000 1.142 257 T CB -0.529 68.251 68.868 -0.146 0.000 0.866 257 T HN 0.285 nan 8.240 nan 0.000 0.444 258 T N 1.859 116.228 114.554 -0.309 0.000 2.674 258 T HA -0.110 4.155 4.350 -0.142 0.000 0.265 258 T C 1.952 176.494 174.700 -0.264 0.000 1.039 258 T CA 1.406 63.377 62.100 -0.215 0.000 1.150 258 T CB -0.234 68.560 68.868 -0.124 0.000 0.864 258 T HN 0.421 nan 8.240 nan 0.000 0.427 259 K N 0.254 120.435 120.400 -0.366 0.000 2.044 259 K HA -0.163 4.071 4.320 -0.142 0.000 0.210 259 K C 1.953 178.427 176.600 -0.210 0.000 1.049 259 K CA 1.653 57.756 56.287 -0.308 0.000 0.927 259 K CB -0.343 31.920 32.500 -0.394 0.000 0.713 259 K HN 0.230 nan 8.250 nan 0.000 0.443 260 F N 1.372 121.215 119.950 -0.179 0.000 2.126 260 F HA -0.152 4.289 4.527 -0.143 0.000 0.299 260 F C 2.159 177.807 175.800 -0.253 0.000 1.096 260 F CA 0.800 58.688 58.000 -0.186 0.000 1.255 260 F CB -0.761 38.129 39.000 -0.183 0.000 0.997 260 F HN 0.029 nan 8.300 nan 0.000 0.479 261 I N -0.504 119.963 120.570 -0.171 0.000 2.099 261 I HA -0.285 3.800 4.170 -0.142 0.000 0.239 261 I C 2.360 178.116 176.117 -0.601 0.000 1.066 261 I CA 1.265 62.269 61.300 -0.495 0.000 1.324 261 I CB -0.792 36.861 38.000 -0.578 0.000 1.037 261 I HN -0.086 nan 8.210 nan 0.000 0.401 262 V N 0.727 120.439 119.914 -0.336 0.000 2.332 262 V HA -0.298 3.736 4.120 -0.142 0.000 0.248 262 V C 2.042 178.137 176.094 0.001 0.000 1.055 262 V CA 1.968 64.205 62.300 -0.105 0.000 1.038 262 V CB -0.712 31.115 31.823 0.006 0.000 0.651 262 V HN 0.421 nan 8.190 nan 0.000 0.450 263 D N 0.431 120.822 120.400 -0.015 0.000 2.218 263 D HA -0.097 4.458 4.640 -0.142 0.000 0.204 263 D C 2.151 178.492 176.300 0.068 0.000 0.976 263 D CA 1.503 55.540 54.000 0.062 0.000 0.853 263 D CB -0.315 40.524 40.800 0.065 0.000 0.939 263 D HN 0.502 nan 8.370 nan 0.000 0.481 264 G N 0.398 109.169 108.800 -0.048 0.000 2.414 264 G HA2 -0.227 3.648 3.960 -0.142 0.000 0.215 264 G HA3 -0.227 3.648 3.960 -0.142 0.000 0.215 264 G C 1.327 176.250 174.900 0.038 0.000 1.188 264 G CA 0.270 45.332 45.100 -0.062 0.000 0.783 264 G HN 0.207 nan 8.290 nan 0.000 0.537 265 W N 0.513 121.726 121.300 -0.146 0.000 2.374 265 W HA 0.004 4.579 4.660 -0.141 0.000 0.288 265 W C 2.212 178.553 176.519 -0.297 0.000 1.218 265 W CA 0.796 57.914 57.345 -0.378 0.000 1.245 265 W CB -1.271 27.727 29.460 -0.769 0.000 1.126 265 W HN 0.440 nan 8.180 nan 0.000 0.545 266 H N 0.434 119.542 119.070 0.064 0.000 2.319 266 H HA -0.181 4.289 4.556 -0.143 0.000 0.299 266 H C 2.171 177.554 175.328 0.091 0.000 1.092 266 H CA 2.575 58.701 56.048 0.130 0.000 1.302 266 H CB -0.301 29.537 29.762 0.128 0.000 1.373 266 H HN 0.220 nan 8.280 nan 0.000 0.497 267 E N -0.330 119.900 120.200 0.049 0.000 2.077 267 E HA -0.172 4.093 4.350 -0.142 0.000 0.193 267 E C 1.753 178.333 176.600 -0.033 0.000 0.989 267 E CA 1.281 57.668 56.400 -0.022 0.000 0.800 267 E CB 0.008 29.725 29.700 0.028 0.000 0.746 267 E HN 0.431 nan 8.360 nan 0.000 0.452 268 M N 0.514 120.117 119.600 0.007 0.000 2.530 268 M HA -0.066 4.329 4.480 -0.142 0.000 0.261 268 M C 0.048 176.347 176.300 -0.003 0.000 1.067 268 M CA 1.119 56.423 55.300 0.008 0.000 1.071 268 M CB -0.708 31.911 32.600 0.032 0.000 1.405 268 M HN 0.054 nan 8.290 nan 0.000 0.478 269 D N -1.018 119.376 120.400 -0.011 0.000 2.686 269 D HA 0.324 4.878 4.640 -0.142 0.000 0.229 269 D C 0.434 176.719 176.300 -0.024 0.000 1.391 269 D CA 0.313 54.320 54.000 0.010 0.000 0.948 269 D CB 0.102 40.950 40.800 0.080 0.000 1.513 269 D HN 0.008 nan 8.370 nan 0.000 0.522 270 A N 2.200 124.916 122.820 -0.173 0.000 1.972 270 A HA -0.135 4.100 4.320 -0.142 0.000 0.219 270 A C 1.773 179.313 177.584 -0.074 0.000 1.169 270 A CA 1.098 52.924 52.037 -0.351 0.000 0.635 270 A CB -0.101 18.703 19.000 -0.328 0.000 0.810 270 A HN 0.443 nan 8.150 nan 0.000 0.446 271 E N 0.729 120.918 120.200 -0.017 0.000 2.204 271 E HA -0.092 4.172 4.350 -0.142 0.000 0.194 271 E C 0.487 177.108 176.600 0.035 0.000 0.989 271 E CA 0.112 56.523 56.400 0.018 0.000 0.824 271 E CB -0.557 29.148 29.700 0.007 0.000 0.756 271 E HN 0.525 nan 8.360 nan 0.000 0.477 272 N N 2.585 121.313 118.700 0.047 0.000 2.427 272 N HA -0.022 4.633 4.740 -0.142 0.000 0.269 272 N C -1.705 173.806 175.510 0.003 0.000 1.235 272 N CA -1.002 52.045 53.050 -0.004 0.000 0.934 272 N CB 1.065 39.528 38.487 -0.040 0.000 1.121 272 N HN -0.079 nan 8.380 nan 0.000 0.480 273 P HA -0.064 nan 4.420 nan 0.000 0.239 273 P C 1.109 178.396 177.300 -0.022 0.000 1.184 273 P CA 0.652 63.760 63.100 0.014 0.000 0.760 273 P CB 0.402 32.106 31.700 0.007 0.000 0.884 274 L N -1.008 120.130 121.223 -0.142 0.000 2.418 274 L HA 0.030 4.284 4.340 -0.142 0.000 0.218 274 L C 1.827 178.636 176.870 -0.102 0.000 1.125 274 L CA 0.664 55.398 54.840 -0.177 0.000 0.835 274 L CB -0.718 41.157 42.059 -0.308 0.000 0.953 274 L HN 0.086 nan 8.230 nan 0.000 0.454 275 H N -0.920 118.252 119.070 0.170 0.000 2.542 275 H HA 0.210 4.681 4.556 -0.141 0.000 0.283 275 H C 0.281 175.721 175.328 0.187 0.000 1.059 275 H CA -0.246 55.951 56.048 0.248 0.000 1.162 275 H CB 0.210 30.175 29.762 0.340 0.000 1.539 275 H HN 0.201 nan 8.280 nan 0.000 0.543 276 Q N 3.123 123.033 119.800 0.184 0.000 2.244 276 Q HA 0.086 4.341 4.340 -0.142 0.000 0.278 276 Q C -1.990 174.000 176.000 -0.018 0.000 1.093 276 Q CA -1.296 54.533 55.803 0.043 0.000 0.916 276 Q CB 0.752 29.522 28.738 0.054 0.000 1.159 276 Q HN 0.327 nan 8.270 nan 0.000 0.384 277 P HA -0.020 nan 4.420 nan 0.000 0.269 277 P C -0.320 176.966 177.300 -0.023 0.000 1.215 277 P CA -0.107 62.944 63.100 -0.082 0.000 0.780 277 P CB 0.861 32.469 31.700 -0.153 0.000 0.898 278 S N 2.132 117.841 115.700 0.015 0.000 2.480 278 S HA 0.364 4.749 4.470 -0.142 0.000 0.286 278 S C -1.692 172.938 174.600 0.051 0.000 1.180 278 S CA -1.730 56.502 58.200 0.054 0.000 1.075 278 S CB 0.585 63.849 63.200 0.107 0.000 0.996 278 S HN 0.178 nan 8.310 nan 0.000 0.487 279 P HA -0.011 nan 4.420 nan 0.000 0.216 279 P C 1.356 178.696 177.300 0.067 0.000 1.153 279 P CA 0.922 64.051 63.100 0.047 0.000 0.844 279 P CB 0.097 31.823 31.700 0.042 0.000 0.787 280 S N -0.666 115.106 115.700 0.120 0.000 2.402 280 S HA -0.115 4.270 4.470 -0.142 0.000 0.229 280 S C 1.740 176.402 174.600 0.104 0.000 1.021 280 S CA 0.808 59.107 58.200 0.164 0.000 0.974 280 S CB -1.006 62.393 63.200 0.332 0.000 0.800 280 S HN 0.036 nan 8.310 nan 0.000 0.484 281 L N 2.674 123.967 121.223 0.117 0.000 2.005 281 L HA 0.005 4.259 4.340 -0.142 0.000 0.207 281 L C 1.700 178.543 176.870 -0.045 0.000 1.072 281 L CA 1.694 56.542 54.840 0.014 0.000 0.744 281 L CB -0.840 41.259 42.059 0.067 0.000 0.895 281 L HN 0.112 nan 8.230 nan 0.000 0.433 282 N N 0.048 118.741 118.700 -0.012 0.000 2.205 282 N HA -0.240 4.414 4.740 -0.142 0.000 0.186 282 N C 1.785 177.293 175.510 -0.003 0.000 1.015 282 N CA 1.389 54.431 53.050 -0.014 0.000 0.862 282 N CB -0.281 38.205 38.487 -0.001 0.000 0.986 282 N HN 0.453 nan 8.380 nan 0.000 0.429 283 K N 0.842 121.241 120.400 -0.001 0.000 2.062 283 K HA 0.033 4.268 4.320 -0.142 0.000 0.205 283 K C 1.950 178.539 176.600 -0.018 0.000 1.051 283 K CA 0.580 56.867 56.287 -0.001 0.000 0.941 283 K CB -0.033 32.472 32.500 0.009 0.000 0.719 283 K HN 0.066 nan 8.250 nan 0.000 0.440 284 L N 0.536 121.724 121.223 -0.059 0.000 2.093 284 L HA -0.150 4.105 4.340 -0.142 0.000 0.208 284 L C 2.304 179.172 176.870 -0.003 0.000 1.085 284 L CA 0.634 55.420 54.840 -0.090 0.000 0.755 284 L CB -0.219 41.694 42.059 -0.242 0.000 0.904 284 L HN 0.039 nan 8.230 nan 0.000 0.435 285 V N 0.026 119.966 119.914 0.044 0.000 2.307 285 V HA -0.245 3.790 4.120 -0.142 0.000 0.245 285 V C 2.681 178.907 176.094 0.220 0.000 1.045 285 V CA 1.731 64.161 62.300 0.217 0.000 1.024 285 V CB -0.784 31.055 31.823 0.026 0.000 0.651 285 V HN 0.474 nan 8.190 nan 0.000 0.449 286 A N -0.457 122.420 122.820 0.095 0.000 2.125 286 A HA -0.193 4.041 4.320 -0.142 0.000 0.219 286 A C 1.871 179.477 177.584 0.036 0.000 1.156 286 A CA 1.559 53.639 52.037 0.071 0.000 0.671 286 A CB -0.382 18.642 19.000 0.040 0.000 0.794 286 A HN 0.693 nan 8.150 nan 0.000 0.459 287 E N -0.077 120.127 120.200 0.006 0.000 2.465 287 E HA 0.070 4.335 4.350 -0.142 0.000 0.195 287 E C -0.571 175.955 176.600 -0.124 0.000 1.028 287 E CA -0.393 55.980 56.400 -0.045 0.000 0.899 287 E CB 0.045 29.717 29.700 -0.047 0.000 1.032 287 E HN 0.505 nan 8.360 nan 0.000 0.468 288 N N 2.039 120.636 118.700 -0.172 0.000 2.714 288 N HA -0.176 4.479 4.740 -0.142 0.000 0.253 288 N C -0.951 174.157 175.510 -0.671 0.000 1.024 288 N CA 0.961 53.653 53.050 -0.596 0.000 0.726 288 N CB -0.923 37.307 38.487 -0.428 0.000 0.908 288 N HN 0.280 nan 8.380 nan 0.000 0.542 289 K N 0.566 120.720 120.400 -0.411 0.000 2.540 289 K HA 0.252 4.486 4.320 -0.142 0.000 0.218 289 K C -0.018 176.582 176.600 -0.001 0.000 1.017 289 K CA -0.454 55.704 56.287 -0.214 0.000 1.029 289 K CB 0.329 32.761 32.500 -0.113 0.000 1.348 289 K HN -0.042 nan 8.250 nan 0.000 0.508 290 F N 0.936 120.845 119.950 -0.069 0.000 2.732 290 F HA 0.228 4.669 4.527 -0.143 0.000 0.303 290 F C 1.439 177.201 175.800 -0.064 0.000 1.110 290 F CA -0.357 57.588 58.000 -0.091 0.000 1.355 290 F CB -0.304 38.646 39.000 -0.084 0.000 1.081 290 F HN 0.737 nan 8.300 nan 0.000 0.565 291 G N 0.175 109.060 108.800 0.142 0.000 2.501 291 G HA2 -0.230 3.645 3.960 -0.142 0.000 0.213 291 G HA3 -0.230 3.645 3.960 -0.142 0.000 0.213 291 G C 1.108 176.004 174.900 -0.006 0.000 1.158 291 G CA -0.195 44.983 45.100 0.131 0.000 1.079 291 G HN -0.071 nan 8.290 nan 0.000 0.586 292 K N 0.701 120.971 120.400 -0.217 0.000 2.063 292 K HA -0.069 4.166 4.320 -0.142 0.000 0.208 292 K C 2.595 179.103 176.600 -0.153 0.000 1.048 292 K CA 2.011 58.074 56.287 -0.374 0.000 0.928 292 K CB -0.616 31.662 32.500 -0.370 0.000 0.713 292 K HN 0.557 nan 8.250 nan 0.000 0.442 293 K N -0.131 120.222 120.400 -0.077 0.000 2.032 293 K HA -0.182 4.053 4.320 -0.142 0.000 0.218 293 K C 2.010 178.604 176.600 -0.011 0.000 1.054 293 K CA 2.424 58.700 56.287 -0.017 0.000 0.941 293 K CB -0.464 32.082 32.500 0.076 0.000 0.720 293 K HN 0.361 nan 8.250 nan 0.000 0.449 294 T N -2.970 111.577 114.554 -0.013 0.000 3.107 294 T HA 0.233 4.498 4.350 -0.142 0.000 0.249 294 T C 1.205 175.891 174.700 -0.023 0.000 1.096 294 T CA 0.445 62.503 62.100 -0.070 0.000 1.012 294 T CB 0.520 69.254 68.868 -0.223 0.000 0.977 294 T HN 0.455 nan 8.240 nan 0.000 0.527 295 G N 0.514 109.331 108.800 0.029 0.000 2.176 295 G HA2 -0.218 3.657 3.960 -0.142 0.000 0.253 295 G HA3 -0.218 3.657 3.960 -0.142 0.000 0.253 295 G C -0.197 174.849 174.900 0.244 0.000 0.979 295 G CA 0.234 45.404 45.100 0.116 0.000 0.641 295 G HN 0.921 nan 8.290 nan 0.000 0.530 296 E N -1.154 119.173 120.200 0.212 0.000 2.451 296 E HA 0.522 4.786 4.350 -0.142 0.000 0.295 296 E C 0.319 177.011 176.600 0.154 0.000 0.966 296 E CA 0.014 56.553 56.400 0.231 0.000 0.808 296 E CB 0.637 30.386 29.700 0.081 0.000 1.242 296 E HN 0.742 nan 8.360 nan 0.000 0.412 297 G N 1.933 110.860 108.800 0.212 0.000 3.354 297 G HA2 0.212 4.086 3.960 -0.142 0.000 0.174 297 G HA3 0.212 4.086 3.960 -0.142 0.000 0.174 297 G C 0.043 174.913 174.900 -0.049 0.000 1.140 297 G CA -0.314 44.818 45.100 0.054 0.000 0.897 297 G HN 0.405 nan 8.290 nan 0.000 0.685 298 F N 0.286 120.241 119.950 0.009 0.000 2.161 298 F HA 0.170 4.611 4.527 -0.143 0.000 0.300 298 F C 0.901 176.473 175.800 -0.379 0.000 1.089 298 F CA 0.911 58.760 58.000 -0.251 0.000 1.282 298 F CB -0.271 38.489 39.000 -0.400 0.000 1.010 298 F HN 0.042 nan 8.300 nan 0.000 0.485 299 Y N -0.730 119.664 120.300 0.156 0.000 2.568 299 Y HA 0.462 4.926 4.550 -0.143 0.000 0.327 299 Y C 0.240 175.963 175.900 -0.295 0.000 1.163 299 Y CA -1.781 56.240 58.100 -0.131 0.000 1.219 299 Y CB 0.668 38.962 38.460 -0.277 0.000 1.308 299 Y HN -0.370 nan 8.280 nan 0.000 0.503 300 K N 0.830 121.090 120.400 -0.233 0.000 2.123 300 K HA 0.519 4.753 4.320 -0.142 0.000 0.259 300 K C -1.824 174.466 176.600 -0.518 0.000 0.960 300 K CA -0.707 55.450 56.287 -0.215 0.000 0.872 300 K CB 1.218 33.670 32.500 -0.081 0.000 1.079 300 K HN 0.517 nan 8.250 nan 0.000 0.440 301 Y N 0.598 120.940 120.300 0.070 0.000 2.442 301 Y HA 0.306 4.772 4.550 -0.140 0.000 0.344 301 Y C 0.245 176.166 175.900 0.034 0.000 0.976 301 Y CA -0.945 57.189 58.100 0.056 0.000 1.040 301 Y CB 1.725 40.225 38.460 0.068 0.000 1.228 301 Y HN 0.421 nan 8.280 nan 0.000 0.451 302 K N 0.000 120.493 120.400 0.155 0.000 2.780 302 K HA 0.000 4.235 4.320 -0.142 0.000 0.191 302 K CA 0.000 56.343 56.287 0.093 0.000 0.838 302 K CB 0.000 32.535 32.500 0.058 0.000 1.064 302 K HN 0.000 nan 8.250 nan 0.000 0.543