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 1rhi_1_1 DATA FIRST_RESID 16 DATA SEQUENCE QTLASVSSGP KHTQSVPALT ANETGATLPT RPSDNVETRT TYMHFNGSET DATA SEQUENCE DVESFLGRAA CVHVTEIKNK NAAGLDNHRK EGLFNDWKIN LSSLVQLRKK DATA SEQUENCE LELFTYVRFD SEYTILATAS QPEASSYSSN LTVQAMYVPP GAPNPKEWDD DATA SEQUENCE YTWQSASNPS VFFKVGETSR FSVPFVGIAS AYNCFYDGYS HDDPDTPYGI DATA SEQUENCE TVLNHMGSMA FRVVNEHDVH TTIVKIRVYH RAKHVEAWIP RAPRALPYVS DATA SEQUENCE IGRTNYPRDS KTIVKKRTNI KTY 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 16 Q HA 0.000 nan 4.340 nan 0.000 0.214 16 Q C 0.000 175.975 176.000 -0.041 0.000 1.003 16 Q CA 0.000 55.692 55.803 -0.185 0.000 1.022 16 Q CB 0.000 28.444 28.738 -0.490 0.000 1.108 17 T N 2.282 116.852 114.554 0.027 0.000 2.855 17 T HA 0.638 4.988 4.350 0.000 0.000 0.281 17 T C 0.227 175.022 174.700 0.157 0.000 1.007 17 T CA -0.556 61.591 62.100 0.078 0.000 1.009 17 T CB 0.893 69.793 68.868 0.053 0.000 0.983 17 T HN 0.287 nan 8.240 nan 0.000 0.455 18 L N 2.410 123.705 121.223 0.120 0.000 2.305 18 L HA 0.420 4.760 4.340 0.000 0.000 0.281 18 L C 1.320 178.190 176.870 -0.001 0.000 1.085 18 L CA -0.512 54.359 54.840 0.053 0.000 0.813 18 L CB 1.031 43.094 42.059 0.006 0.000 1.157 18 L HN 0.850 nan 8.230 nan 0.000 0.436 19 A N 2.570 125.360 122.820 -0.051 0.000 1.943 19 A HA 0.113 4.433 4.320 0.000 0.000 0.213 19 A C 0.779 178.327 177.584 -0.059 0.000 1.181 19 A CA 0.906 52.919 52.037 -0.040 0.000 0.653 19 A CB 0.126 19.102 19.000 -0.041 0.000 0.833 19 A HN 0.702 nan 8.150 nan 0.000 0.451 20 S N -1.841 113.798 115.700 -0.102 0.000 2.537 20 S HA 0.624 5.094 4.470 0.000 0.000 0.270 20 S C -0.984 173.547 174.600 -0.115 0.000 1.142 20 S CA -0.631 57.516 58.200 -0.089 0.000 0.870 20 S CB 1.404 64.557 63.200 -0.078 0.000 1.112 20 S HN 0.338 nan 8.310 nan 0.000 0.466 21 V N 1.390 121.257 119.914 -0.078 0.000 2.975 21 V HA 0.653 4.773 4.120 0.000 0.000 0.318 21 V C 0.765 176.823 176.094 -0.060 0.000 1.077 21 V CA -0.851 61.407 62.300 -0.071 0.000 1.000 21 V CB 1.892 33.690 31.823 -0.041 0.000 1.066 21 V HN 1.017 nan 8.190 nan 0.000 0.452 22 S N 1.643 117.312 115.700 -0.052 0.000 2.531 22 S HA 0.388 4.858 4.470 0.000 0.000 0.279 22 S C -0.097 174.487 174.600 -0.027 0.000 1.305 22 S CA 0.031 58.207 58.200 -0.039 0.000 1.058 22 S CB 0.307 63.489 63.200 -0.031 0.000 0.899 22 S HN 0.999 nan 8.310 nan 0.000 0.493 23 S N 3.432 119.119 115.700 -0.023 0.000 2.575 23 S HA 0.734 5.204 4.470 0.000 0.000 0.278 23 S C 0.027 174.620 174.600 -0.011 0.000 1.139 23 S CA -0.278 57.913 58.200 -0.015 0.000 0.954 23 S CB 1.205 64.395 63.200 -0.016 0.000 1.054 23 S HN 0.840 nan 8.310 nan 0.000 0.483 24 G N 2.851 111.647 108.800 -0.006 0.000 2.702 24 G HA2 0.749 4.709 3.960 0.000 0.000 0.254 24 G HA3 0.749 4.709 3.960 0.000 0.000 0.254 24 G C -2.823 172.077 174.900 0.001 0.000 1.380 24 G CA -1.629 43.469 45.100 -0.003 0.000 1.042 24 G HN 0.621 nan 8.290 nan 0.000 0.557 25 P HA 0.298 nan 4.420 nan 0.000 0.271 25 P C -0.786 176.526 177.300 0.020 0.000 1.233 25 P CA 0.000 63.106 63.100 0.009 0.000 0.789 25 P CB 0.725 32.433 31.700 0.012 0.000 0.951 26 K N -0.253 120.163 120.400 0.026 0.000 2.509 26 K HA 0.474 4.794 4.320 0.000 0.000 0.266 26 K C -0.914 175.742 176.600 0.093 0.000 0.987 26 K CA -0.610 55.707 56.287 0.050 0.000 0.868 26 K CB 2.098 34.617 32.500 0.031 0.000 1.421 26 K HN 0.640 nan 8.250 nan 0.000 0.444 27 H N 0.836 119.904 119.070 -0.003 0.000 3.212 27 H HA 0.112 4.668 4.556 0.000 0.000 0.214 27 H C -1.341 173.986 175.328 -0.002 0.000 1.287 27 H CA -0.221 55.825 56.048 -0.002 0.000 1.391 27 H CB 0.403 30.164 29.762 -0.002 0.000 2.270 27 H HN 0.677 nan 8.280 nan 0.000 0.582 28 T N -1.172 113.483 114.554 0.168 0.000 2.919 28 T HA 0.195 4.545 4.350 0.000 0.000 0.282 28 T C 1.035 175.782 174.700 0.079 0.000 1.020 28 T CA -0.909 61.242 62.100 0.085 0.000 0.994 28 T CB 2.217 71.114 68.868 0.048 0.000 1.180 28 T HN 0.425 nan 8.240 nan 0.000 0.566 29 Q N -0.251 119.574 119.800 0.042 0.000 2.384 29 Q HA 0.183 4.523 4.340 0.000 0.000 0.207 29 Q C 0.610 176.624 176.000 0.024 0.000 0.904 29 Q CA 0.034 55.856 55.803 0.032 0.000 0.933 29 Q CB 0.591 29.339 28.738 0.017 0.000 1.077 29 Q HN 0.538 nan 8.270 nan 0.000 0.522 30 S N 1.142 116.856 115.700 0.023 0.000 2.411 30 S HA 0.214 4.684 4.470 0.000 0.000 0.304 30 S C -0.302 174.309 174.600 0.018 0.000 1.098 30 S CA -0.405 57.805 58.200 0.017 0.000 1.068 30 S CB 0.240 63.448 63.200 0.014 0.000 1.032 30 S HN -0.011 nan 8.310 nan 0.000 0.511 31 V N 9.451 129.374 119.914 0.015 0.000 2.247 31 V HA 0.284 4.404 4.120 0.000 0.000 0.262 31 V C -1.129 174.969 176.094 0.008 0.000 1.096 31 V CA -1.256 61.051 62.300 0.012 0.000 0.895 31 V CB 0.665 32.495 31.823 0.012 0.000 1.141 31 V HN 0.701 nan 8.190 nan 0.000 0.478 32 P HA -0.031 nan 4.420 nan 0.000 0.230 32 P C 1.222 178.523 177.300 0.002 0.000 1.158 32 P CA 0.831 63.933 63.100 0.004 0.000 0.769 32 P CB 0.577 32.279 31.700 0.003 0.000 0.807 33 A N -0.392 122.428 122.820 0.001 0.000 2.167 33 A HA 0.111 4.431 4.320 0.000 0.000 0.214 33 A C 1.217 178.801 177.584 0.000 0.000 1.151 33 A CA 0.391 52.427 52.037 -0.001 0.000 0.735 33 A CB -0.595 18.403 19.000 -0.003 0.000 0.802 33 A HN 0.203 nan 8.150 nan 0.000 0.467 34 L N -0.747 120.477 121.223 0.002 0.000 2.322 34 L HA 0.561 4.901 4.340 0.000 0.000 0.281 34 L C 0.267 177.138 176.870 0.003 0.000 1.014 34 L CA -0.321 54.520 54.840 0.002 0.000 0.815 34 L CB 2.124 44.185 42.059 0.003 0.000 1.247 34 L HN 0.198 nan 8.230 nan 0.000 0.421 35 T N 1.460 116.015 114.554 0.002 0.000 2.598 35 T HA 0.796 5.146 4.350 0.000 0.000 0.289 35 T C -1.838 172.864 174.700 0.003 0.000 1.056 35 T CA -0.135 61.967 62.100 0.003 0.000 1.088 35 T CB 1.773 70.643 68.868 0.003 0.000 1.519 35 T HN 0.567 nan 8.240 nan 0.000 0.488 36 A N 1.990 124.812 122.820 0.003 0.000 2.745 36 A HA 0.520 4.840 4.320 0.000 0.000 0.301 36 A C 0.092 177.677 177.584 0.003 0.000 1.188 36 A CA -0.509 51.529 52.037 0.003 0.000 0.746 36 A CB 0.226 19.228 19.000 0.004 0.000 1.207 36 A HN 0.638 nan 8.150 nan 0.000 0.432 37 N N 0.849 119.550 118.700 0.002 0.000 2.573 37 N HA -0.078 4.662 4.740 0.000 0.000 0.187 37 N C 1.117 176.628 175.510 0.002 0.000 1.107 37 N CA 0.998 54.049 53.050 0.002 0.000 0.918 37 N CB 0.163 38.650 38.487 0.000 0.000 0.966 37 N HN 0.810 nan 8.380 nan 0.000 0.448 38 E N -0.783 119.419 120.200 0.002 0.000 2.153 38 E HA -0.117 4.233 4.350 0.000 0.000 0.194 38 E C 1.886 178.489 176.600 0.004 0.000 0.988 38 E CA 1.403 57.805 56.400 0.003 0.000 0.811 38 E CB -0.223 29.478 29.700 0.003 0.000 0.746 38 E HN 0.527 nan 8.360 nan 0.000 0.466 39 T N -3.231 111.326 114.554 0.005 0.000 2.881 39 T HA -0.027 4.323 4.350 0.000 0.000 0.270 39 T C 1.767 176.471 174.700 0.007 0.000 1.068 39 T CA 0.916 63.020 62.100 0.006 0.000 1.131 39 T CB -0.166 68.706 68.868 0.007 0.000 0.871 39 T HN 0.310 nan 8.240 nan 0.000 0.479 40 G N 0.836 109.640 108.800 0.006 0.000 2.175 40 G HA2 0.067 4.027 3.960 0.000 0.000 0.244 40 G HA3 0.067 4.027 3.960 0.000 0.000 0.244 40 G C 0.171 175.076 174.900 0.008 0.000 0.982 40 G CA -0.083 45.021 45.100 0.007 0.000 0.641 40 G HN 1.193 nan 8.290 nan 0.000 0.527 41 A N -0.536 122.288 122.820 0.008 0.000 2.281 41 A HA 0.890 5.210 4.320 0.000 0.000 0.329 41 A C 0.160 177.748 177.584 0.006 0.000 1.122 41 A CA 0.367 52.409 52.037 0.008 0.000 0.850 41 A CB 1.302 20.307 19.000 0.009 0.000 1.207 41 A HN 0.725 nan 8.150 nan 0.000 0.495 42 T N 2.161 116.719 114.554 0.007 0.000 2.991 42 T HA 0.404 4.754 4.350 0.000 0.000 0.347 42 T C -0.767 173.936 174.700 0.006 0.000 1.122 42 T CA -0.223 61.880 62.100 0.005 0.000 1.062 42 T CB 0.049 68.919 68.868 0.004 0.000 1.043 42 T HN 0.356 nan 8.240 nan 0.000 0.491 43 L N 5.661 126.887 121.223 0.005 0.000 2.380 43 L HA 0.335 4.675 4.340 0.000 0.000 0.273 43 L C -1.361 175.511 176.870 0.004 0.000 1.138 43 L CA -2.006 52.838 54.840 0.005 0.000 0.832 43 L CB -0.053 42.009 42.059 0.005 0.000 1.124 43 L HN 0.372 nan 8.230 nan 0.000 0.454 44 P HA 0.049 nan 4.420 nan 0.000 0.244 44 P C -0.402 176.899 177.300 0.002 0.000 1.723 44 P CA -0.348 62.754 63.100 0.004 0.000 1.110 44 P CB -0.713 30.991 31.700 0.006 0.000 1.972 45 T N 0.912 115.466 114.554 0.000 0.000 2.868 45 T HA 0.442 4.792 4.350 0.000 0.000 0.292 45 T C 0.400 175.097 174.700 -0.004 0.000 1.028 45 T CA -0.740 61.359 62.100 -0.002 0.000 1.059 45 T CB 1.460 70.327 68.868 -0.002 0.000 0.991 45 T HN 0.262 nan 8.240 nan 0.000 0.531 46 R N 1.457 121.953 120.500 -0.006 0.000 2.854 46 R HA 0.380 4.720 4.340 0.000 0.000 0.271 46 R C -2.002 174.290 176.300 -0.012 0.000 0.994 46 R CA -2.496 53.598 56.100 -0.010 0.000 0.945 46 R CB 1.402 31.696 30.300 -0.011 0.000 1.194 46 R HN 0.370 nan 8.270 nan 0.000 0.476 47 P HA -0.209 nan 4.420 nan 0.000 0.220 47 P C 0.841 178.131 177.300 -0.017 0.000 1.144 47 P CA 1.449 64.538 63.100 -0.017 0.000 0.800 47 P CB 0.133 31.820 31.700 -0.022 0.000 0.772 48 S N -1.882 113.808 115.700 -0.018 0.000 2.607 48 S HA -0.021 4.449 4.470 0.000 0.000 0.224 48 S C 1.269 175.862 174.600 -0.011 0.000 0.969 48 S CA 0.359 58.549 58.200 -0.016 0.000 0.927 48 S CB -0.662 62.527 63.200 -0.019 0.000 0.772 48 S HN 0.032 nan 8.310 nan 0.000 0.533 49 D N 2.354 122.748 120.400 -0.009 0.000 2.346 49 D HA 0.049 4.689 4.640 0.000 0.000 0.206 49 D C 1.334 177.630 176.300 -0.006 0.000 1.001 49 D CA 0.544 54.540 54.000 -0.006 0.000 0.871 49 D CB -0.043 40.754 40.800 -0.004 0.000 0.943 49 D HN 0.758 nan 8.370 nan 0.000 0.518 50 N N -0.380 118.315 118.700 -0.009 0.000 2.118 50 N HA 0.035 4.775 4.740 0.000 0.000 0.226 50 N C -0.346 175.156 175.510 -0.013 0.000 1.305 50 N CA 0.007 53.051 53.050 -0.010 0.000 0.890 50 N CB 1.590 40.071 38.487 -0.010 0.000 1.118 50 N HN -0.150 nan 8.380 nan 0.000 0.511 51 V N 0.903 120.809 119.914 -0.014 0.000 3.012 51 V HA 0.248 4.368 4.120 0.000 0.000 0.307 51 V C -0.838 175.246 176.094 -0.016 0.000 1.166 51 V CA -0.864 61.427 62.300 -0.016 0.000 0.974 51 V CB 2.921 34.733 31.823 -0.017 0.000 1.040 51 V HN 0.065 nan 8.190 nan 0.000 0.428 52 E N 2.338 122.528 120.200 -0.016 0.000 2.257 52 E HA 0.432 4.782 4.350 0.000 0.000 0.278 52 E C -0.206 176.382 176.600 -0.020 0.000 1.049 52 E CA -0.074 56.317 56.400 -0.016 0.000 0.876 52 E CB 1.138 30.830 29.700 -0.013 0.000 1.035 52 E HN 0.836 nan 8.360 nan 0.000 0.419 53 T N 0.803 115.343 114.554 -0.024 0.000 2.927 53 T HA 0.634 4.984 4.350 0.000 0.000 0.286 53 T C -0.049 174.628 174.700 -0.037 0.000 1.040 53 T CA -1.155 60.926 62.100 -0.031 0.000 1.010 53 T CB 1.685 70.532 68.868 -0.036 0.000 1.177 53 T HN 0.547 nan 8.240 nan 0.000 0.546 54 R N -0.633 119.838 120.500 -0.048 0.000 2.854 54 R HA 0.644 4.985 4.340 0.000 0.000 0.271 54 R C -1.036 175.208 176.300 -0.093 0.000 0.996 54 R CA -0.736 55.329 56.100 -0.059 0.000 0.961 54 R CB 1.028 31.298 30.300 -0.051 0.000 1.182 54 R HN 0.568 nan 8.270 nan 0.000 0.479 55 T N 2.164 116.646 114.554 -0.120 0.000 2.851 55 T HA 0.295 4.645 4.350 0.000 0.000 0.298 55 T C -0.237 174.276 174.700 -0.312 0.000 0.977 55 T CA 0.115 62.089 62.100 -0.210 0.000 1.126 55 T CB 0.842 69.582 68.868 -0.213 0.000 0.916 55 T HN 0.741 nan 8.240 nan 0.000 0.529 56 T N 0.296 114.600 114.554 -0.416 0.000 2.843 56 T HA 0.642 4.993 4.350 0.000 0.000 0.302 56 T C -1.592 172.743 174.700 -0.607 0.000 1.232 56 T CA -0.923 60.918 62.100 -0.432 0.000 1.009 56 T CB 0.975 69.744 68.868 -0.164 0.000 1.254 56 T HN 0.357 nan 8.240 nan 0.000 0.504 57 Y N 0.993 121.220 120.300 -0.121 0.000 2.446 57 Y HA 0.498 5.048 4.550 0.000 0.000 0.338 57 Y C 1.734 177.483 175.900 -0.251 0.000 1.055 57 Y CA -1.699 56.224 58.100 -0.294 0.000 1.101 57 Y CB 1.487 39.556 38.460 -0.652 0.000 1.221 57 Y HN 0.475 nan 8.280 nan 0.000 0.460 58 M N 0.480 120.094 119.600 0.023 0.000 2.080 58 M HA -0.198 4.283 4.480 0.000 0.000 0.260 58 M C 0.593 177.014 176.300 0.200 0.000 1.068 58 M CA 1.738 57.094 55.300 0.092 0.000 1.109 58 M CB -1.177 31.497 32.600 0.123 0.000 1.342 58 M HN 0.995 nan 8.290 nan 0.000 0.405 59 H N -2.459 116.728 119.070 0.195 0.000 2.776 59 H HA -0.207 4.349 4.556 0.000 0.000 0.300 59 H C -0.810 174.681 175.328 0.272 0.000 1.161 59 H CA 0.546 56.697 56.048 0.172 0.000 1.147 59 H CB -1.515 28.335 29.762 0.148 0.000 1.366 59 H HN 0.278 nan 8.280 nan 0.000 0.397 60 F N -0.638 119.378 119.950 0.110 0.000 2.635 60 F HA 0.275 4.803 4.527 0.000 0.000 0.314 60 F C -0.082 175.743 175.800 0.042 0.000 1.119 60 F CA -0.815 57.227 58.000 0.071 0.000 1.000 60 F CB 1.190 40.230 39.000 0.068 0.000 1.278 60 F HN -0.039 nan 8.300 nan 0.000 0.446 61 N N 1.899 120.374 118.700 -0.375 0.000 2.407 61 N HA 0.286 5.026 4.740 0.000 0.000 0.182 61 N C 0.649 175.983 175.510 -0.293 0.000 1.079 61 N CA 0.332 53.235 53.050 -0.245 0.000 0.882 61 N CB 0.666 39.040 38.487 -0.187 0.000 1.106 61 N HN 0.907 nan 8.380 nan 0.000 0.461 62 G N 0.841 109.248 108.800 -0.655 0.000 2.203 62 G HA2 -0.247 3.713 3.960 0.000 0.000 0.231 62 G HA3 -0.247 3.713 3.960 0.000 0.000 0.231 62 G C 0.672 175.454 174.900 -0.196 0.000 1.058 62 G CA 0.376 45.293 45.100 -0.306 0.000 0.781 62 G HN 0.294 nan 8.290 nan 0.000 0.496 63 S N -0.291 115.253 115.700 -0.261 0.000 2.355 63 S HA -0.046 4.424 4.470 0.000 0.000 0.222 63 S C 1.661 176.221 174.600 -0.066 0.000 1.031 63 S CA 1.350 59.466 58.200 -0.139 0.000 0.993 63 S CB -0.121 62.994 63.200 -0.141 0.000 0.859 63 S HN 0.589 nan 8.310 nan 0.000 0.453 64 E N 0.871 121.042 120.200 -0.049 0.000 2.472 64 E HA -0.078 4.272 4.350 0.000 0.000 0.200 64 E C 0.785 177.430 176.600 0.074 0.000 1.046 64 E CA 1.156 57.574 56.400 0.029 0.000 0.871 64 E CB -0.052 29.683 29.700 0.059 0.000 0.806 64 E HN 0.680 nan 8.360 nan 0.000 0.533 65 T N -1.414 113.169 114.554 0.048 0.000 3.054 65 T HA 0.048 4.399 4.350 0.000 0.000 0.255 65 T C 0.434 175.143 174.700 0.015 0.000 1.035 65 T CA -0.469 61.657 62.100 0.043 0.000 0.941 65 T CB 0.304 69.193 68.868 0.036 0.000 1.026 65 T HN -0.016 nan 8.240 nan 0.000 0.533 66 D N 2.476 122.883 120.400 0.013 0.000 2.443 66 D HA 0.008 4.648 4.640 0.000 0.000 0.239 66 D C 1.859 178.176 176.300 0.028 0.000 1.136 66 D CA 0.083 54.079 54.000 -0.007 0.000 0.879 66 D CB 1.896 42.683 40.800 -0.022 0.000 1.195 66 D HN 0.123 nan 8.370 nan 0.000 0.443 67 V N 1.868 121.773 119.914 -0.015 0.000 2.568 67 V HA -0.201 3.919 4.120 0.000 0.000 0.253 67 V C 1.985 178.097 176.094 0.032 0.000 1.072 67 V CA 1.862 64.173 62.300 0.019 0.000 1.084 67 V CB -0.568 31.142 31.823 -0.189 0.000 0.676 67 V HN 0.534 nan 8.190 nan 0.000 0.469 68 E N 1.356 121.544 120.200 -0.020 0.000 2.077 68 E HA -0.144 4.206 4.350 0.000 0.000 0.193 68 E C 2.282 178.870 176.600 -0.021 0.000 0.989 68 E CA 1.927 58.303 56.400 -0.039 0.000 0.800 68 E CB -0.526 29.148 29.700 -0.043 0.000 0.746 68 E HN 0.679 nan 8.360 nan 0.000 0.452 69 S N -0.535 115.179 115.700 0.023 0.000 2.338 69 S HA -0.093 4.377 4.470 0.000 0.000 0.218 69 S C 1.557 176.208 174.600 0.085 0.000 1.032 69 S CA 0.976 59.201 58.200 0.040 0.000 0.999 69 S CB -0.579 62.659 63.200 0.063 0.000 0.905 69 S HN 0.415 nan 8.310 nan 0.000 0.439 70 F N 1.838 121.780 119.950 -0.013 0.000 2.154 70 F HA -0.043 4.484 4.527 0.000 0.000 0.301 70 F C 1.400 177.204 175.800 0.005 0.000 1.087 70 F CA 1.353 59.366 58.000 0.021 0.000 1.274 70 F CB -0.095 38.952 39.000 0.078 0.000 1.009 70 F HN 0.122 nan 8.300 nan 0.000 0.485 71 L N -1.214 119.986 121.223 -0.039 0.000 2.857 71 L HA 0.283 4.623 4.340 0.000 0.000 0.249 71 L C 1.934 178.681 176.870 -0.205 0.000 1.172 71 L CA 0.470 55.203 54.840 -0.177 0.000 0.980 71 L CB -0.222 41.752 42.059 -0.141 0.000 1.299 71 L HN 0.131 nan 8.230 nan 0.000 0.535 72 G N 0.889 109.597 108.800 -0.152 0.000 3.088 72 G HA2 0.047 4.007 3.960 0.000 0.000 0.212 72 G HA3 0.047 4.007 3.960 0.000 0.000 0.212 72 G C 0.638 175.442 174.900 -0.160 0.000 1.173 72 G CA -0.305 44.697 45.100 -0.164 0.000 0.779 72 G HN 0.300 nan 8.290 nan 0.000 0.540 73 R N -0.445 119.963 120.500 -0.154 0.000 2.711 73 R HA 0.755 5.095 4.340 0.000 0.000 0.284 73 R C -0.309 175.919 176.300 -0.120 0.000 0.968 73 R CA -0.786 55.239 56.100 -0.126 0.000 0.924 73 R CB 1.381 31.624 30.300 -0.096 0.000 1.162 73 R HN -0.050 nan 8.270 nan 0.000 0.465 74 A N 1.492 124.255 122.820 -0.095 0.000 2.511 74 A HA 0.488 4.808 4.320 0.000 0.000 0.242 74 A C -0.183 177.430 177.584 0.048 0.000 1.069 74 A CA 0.136 52.152 52.037 -0.035 0.000 0.763 74 A CB 0.139 19.120 19.000 -0.032 0.000 1.001 74 A HN 0.882 nan 8.150 nan 0.000 0.498 75 A N 1.449 124.331 122.820 0.105 0.000 2.449 75 A HA 0.548 4.868 4.320 0.000 0.000 0.302 75 A C -0.252 177.387 177.584 0.093 0.000 1.048 75 A CA -0.334 51.763 52.037 0.100 0.000 0.708 75 A CB 0.819 19.832 19.000 0.022 0.000 1.274 75 A HN 1.557 nan 8.150 nan 0.000 0.410 76 C N 2.548 121.836 119.300 -0.019 0.000 2.629 76 C HA 0.433 4.893 4.460 0.000 0.000 0.410 76 C C 1.527 176.402 174.990 -0.191 0.000 1.339 76 C CA 0.589 59.385 59.018 -0.371 0.000 1.810 76 C CB -0.740 26.754 27.740 -0.410 0.000 2.549 76 C HN 1.354 nan 8.230 nan 0.000 0.589 77 V N 2.619 122.423 119.914 -0.183 0.000 3.477 77 V HA 0.427 4.547 4.120 0.000 0.000 0.297 77 V C -0.049 176.021 176.094 -0.039 0.000 1.433 77 V CA 0.530 62.816 62.300 -0.023 0.000 1.052 77 V CB -0.990 30.922 31.823 0.148 0.000 0.895 77 V HN 0.984 nan 8.190 nan 0.000 0.438 78 H N -0.969 117.859 119.070 -0.403 0.000 3.093 78 H HA 0.647 5.203 4.556 0.000 0.000 0.312 78 H C -2.052 172.975 175.328 -0.501 0.000 1.213 78 H CA -0.145 55.580 56.048 -0.538 0.000 1.366 78 H CB 1.843 30.885 29.762 -1.200 0.000 1.998 78 H HN 0.014 nan 8.280 nan 0.000 0.522 79 V N 3.996 123.356 119.914 -0.925 0.000 2.577 79 V HA 0.651 4.771 4.120 0.000 0.000 0.303 79 V C -0.015 175.562 176.094 -0.861 0.000 1.042 79 V CA -0.348 61.521 62.300 -0.719 0.000 0.872 79 V CB 1.579 33.164 31.823 -0.397 0.000 0.998 79 V HN 0.883 nan 8.190 nan 0.000 0.423 80 T N 2.942 117.100 114.554 -0.661 0.000 2.838 80 T HA 0.647 4.997 4.350 0.000 0.000 0.292 80 T C -1.600 172.934 174.700 -0.276 0.000 1.113 80 T CA -0.430 61.416 62.100 -0.423 0.000 1.008 80 T CB 2.260 70.942 68.868 -0.310 0.000 1.259 80 T HN 0.881 nan 8.240 nan 0.000 0.520 81 E N 1.107 121.207 120.200 -0.167 0.000 2.340 81 E HA 0.685 5.035 4.350 0.000 0.000 0.273 81 E C -1.231 175.326 176.600 -0.071 0.000 0.891 81 E CA -0.796 55.530 56.400 -0.123 0.000 0.757 81 E CB 1.600 31.241 29.700 -0.099 0.000 1.231 81 E HN 0.694 nan 8.360 nan 0.000 0.439 82 I N -1.059 119.471 120.570 -0.065 0.000 3.191 82 I HA 0.642 4.812 4.170 0.000 0.000 0.313 82 I C -1.316 174.766 176.117 -0.059 0.000 1.193 82 I CA -1.059 60.222 61.300 -0.033 0.000 0.968 82 I CB 2.323 40.334 38.000 0.019 0.000 1.262 82 I HN 0.382 nan 8.210 nan 0.000 0.456 83 K N 1.096 121.454 120.400 -0.070 0.000 2.466 83 K HA 0.475 4.795 4.320 0.000 0.000 0.260 83 K C -1.331 175.180 176.600 -0.149 0.000 1.011 83 K CA -0.966 55.262 56.287 -0.098 0.000 0.871 83 K CB 1.901 34.343 32.500 -0.097 0.000 1.404 83 K HN 0.596 nan 8.250 nan 0.000 0.450 84 N N 1.569 120.175 118.700 -0.157 0.000 2.648 84 N HA 0.219 4.959 4.740 0.000 0.000 0.261 84 N C -1.679 173.715 175.510 -0.194 0.000 1.138 84 N CA -0.309 52.610 53.050 -0.218 0.000 0.804 84 N CB 0.600 38.978 38.487 -0.181 0.000 1.237 84 N HN 0.477 nan 8.380 nan 0.000 0.532 85 K N 0.705 120.962 120.400 -0.238 0.000 2.270 85 K HA 0.412 4.732 4.320 0.000 0.000 0.248 85 K C -0.362 176.065 176.600 -0.289 0.000 1.076 85 K CA -0.997 55.161 56.287 -0.216 0.000 0.957 85 K CB 0.990 33.370 32.500 -0.199 0.000 1.400 85 K HN 0.262 nan 8.250 nan 0.000 0.573 86 N N -0.002 118.462 118.700 -0.394 0.000 2.420 86 N HA 0.187 4.927 4.740 0.000 0.000 0.249 86 N C -0.216 175.086 175.510 -0.347 0.000 1.033 86 N CA -0.272 52.380 53.050 -0.664 0.000 0.944 86 N CB 0.981 38.960 38.487 -0.848 0.000 1.113 86 N HN 0.647 nan 8.380 nan 0.000 0.502 87 A N 3.032 125.694 122.820 -0.262 0.000 2.259 87 A HA 0.224 4.544 4.320 0.000 0.000 0.208 87 A C 0.821 178.417 177.584 0.020 0.000 1.201 87 A CA -0.125 51.822 52.037 -0.150 0.000 0.824 87 A CB -0.181 18.729 19.000 -0.149 0.000 0.838 87 A HN 0.692 nan 8.150 nan 0.000 0.485 88 A N -0.626 122.178 122.820 -0.026 0.000 2.444 88 A HA 0.484 4.804 4.320 0.000 0.000 0.273 88 A C 1.516 179.117 177.584 0.029 0.000 1.136 88 A CA 0.461 52.516 52.037 0.030 0.000 0.799 88 A CB -0.679 18.319 19.000 -0.004 0.000 1.081 88 A HN 1.826 nan 8.150 nan 0.000 0.509 89 G N 1.638 110.481 108.800 0.072 0.000 2.195 89 G HA2 -0.192 3.768 3.960 0.000 0.000 0.246 89 G HA3 -0.192 3.768 3.960 0.000 0.000 0.246 89 G C 0.112 175.060 174.900 0.080 0.000 0.984 89 G CA 0.156 45.293 45.100 0.061 0.000 0.633 89 G HN 0.762 nan 8.290 nan 0.000 0.525 90 L N 1.095 122.389 121.223 0.119 0.000 2.319 90 L HA 0.414 4.754 4.340 0.000 0.000 0.280 90 L C 0.659 177.660 176.870 0.220 0.000 1.099 90 L CA -0.495 54.437 54.840 0.154 0.000 0.828 90 L CB 1.013 43.163 42.059 0.150 0.000 1.150 90 L HN -0.041 nan 8.230 nan 0.000 0.442 91 D N 0.586 121.071 120.400 0.143 0.000 2.366 91 D HA 0.010 4.650 4.640 0.000 0.000 0.205 91 D C 0.359 176.705 176.300 0.078 0.000 1.022 91 D CA 0.740 54.794 54.000 0.089 0.000 0.868 91 D CB 0.318 41.152 40.800 0.057 0.000 0.953 91 D HN 0.283 nan 8.370 nan 0.000 0.514 92 N N 0.275 119.059 118.700 0.139 0.000 2.716 92 N HA 0.028 4.768 4.740 0.000 0.000 0.253 92 N C 0.225 175.871 175.510 0.227 0.000 1.170 92 N CA -0.150 52.976 53.050 0.127 0.000 0.807 92 N CB 0.343 38.872 38.487 0.070 0.000 1.183 92 N HN -0.119 nan 8.380 nan 0.000 0.524 93 H N 1.109 120.265 119.070 0.144 0.000 2.422 93 H HA -0.014 4.542 4.556 0.000 0.000 0.298 93 H C 1.808 177.112 175.328 -0.041 0.000 1.098 93 H CA 1.211 57.368 56.048 0.181 0.000 1.315 93 H CB 0.373 30.418 29.762 0.471 0.000 1.382 93 H HN 0.479 nan 8.280 nan 0.000 0.523 94 R N 0.718 121.165 120.500 -0.088 0.000 2.073 94 R HA -0.089 4.251 4.340 0.000 0.000 0.229 94 R C 2.210 178.386 176.300 -0.206 0.000 1.120 94 R CA 1.264 57.073 56.100 -0.485 0.000 0.967 94 R CB 0.083 30.105 30.300 -0.464 0.000 0.862 94 R HN 0.195 nan 8.270 nan 0.000 0.436 95 K N 0.236 120.590 120.400 -0.076 0.000 2.097 95 K HA -0.108 4.212 4.320 0.000 0.000 0.205 95 K C 1.546 178.127 176.600 -0.032 0.000 1.050 95 K CA 1.191 57.454 56.287 -0.041 0.000 0.938 95 K CB 0.188 32.684 32.500 -0.007 0.000 0.718 95 K HN 0.063 nan 8.250 nan 0.000 0.442 96 E N -0.359 119.835 120.200 -0.009 0.000 2.338 96 E HA -0.072 4.278 4.350 0.000 0.000 0.197 96 E C 0.904 177.473 176.600 -0.051 0.000 1.007 96 E CA 1.015 57.403 56.400 -0.019 0.000 0.849 96 E CB 0.094 29.795 29.700 0.001 0.000 0.774 96 E HN 0.597 nan 8.360 nan 0.000 0.506 97 G N 0.982 109.742 108.800 -0.067 0.000 2.142 97 G HA2 -0.263 3.697 3.960 0.000 0.000 0.225 97 G HA3 -0.263 3.697 3.960 0.000 0.000 0.225 97 G C 0.754 175.621 174.900 -0.055 0.000 1.015 97 G CA 0.403 45.460 45.100 -0.072 0.000 0.716 97 G HN 0.323 nan 8.290 nan 0.000 0.508 98 L N -1.255 119.952 121.223 -0.028 0.000 2.418 98 L HA 0.411 4.751 4.340 0.000 0.000 0.218 98 L C 1.097 178.122 176.870 0.258 0.000 1.125 98 L CA 0.994 55.847 54.840 0.022 0.000 0.835 98 L CB -0.164 41.883 42.059 -0.020 0.000 0.953 98 L HN 0.601 nan 8.230 nan 0.000 0.454 99 F N -2.918 117.132 119.950 0.166 0.000 2.719 99 F HA 0.617 5.144 4.527 0.000 0.000 0.309 99 F C -1.282 174.676 175.800 0.264 0.000 1.138 99 F CA -1.295 56.858 58.000 0.255 0.000 0.943 99 F CB 1.063 40.314 39.000 0.419 0.000 1.304 99 F HN -0.345 nan 8.300 nan 0.000 0.445 100 N N 0.719 119.709 118.700 0.482 0.000 2.525 100 N HA 0.509 5.249 4.740 0.000 0.000 0.270 100 N C -2.081 173.741 175.510 0.521 0.000 1.321 100 N CA -0.469 52.781 53.050 0.333 0.000 0.797 100 N CB 2.583 41.224 38.487 0.257 0.000 1.529 100 N HN 0.779 nan 8.380 nan 0.000 0.491 101 D N -0.517 120.116 120.400 0.388 0.000 2.449 101 D HA 0.550 5.190 4.640 0.000 0.000 0.250 101 D C -1.042 175.530 176.300 0.454 0.000 1.050 101 D CA 0.131 54.335 54.000 0.341 0.000 1.024 101 D CB 1.171 42.095 40.800 0.207 0.000 1.218 101 D HN 0.387 nan 8.370 nan 0.000 0.566 102 W N 1.273 122.626 121.300 0.088 0.000 3.473 102 W HA 0.218 4.878 4.660 0.000 0.000 0.324 102 W C -1.367 175.076 176.519 -0.128 0.000 1.099 102 W CA -0.671 56.660 57.345 -0.024 0.000 1.277 102 W CB 0.705 30.200 29.460 0.058 0.000 1.216 102 W HN 0.061 nan 8.180 nan 0.000 0.423 103 K N 7.750 127.884 120.400 -0.443 0.000 2.150 103 K HA 0.230 4.550 4.320 0.000 0.000 0.261 103 K C 0.419 176.360 176.600 -1.099 0.000 1.127 103 K CA -0.334 55.582 56.287 -0.618 0.000 0.989 103 K CB -0.242 32.041 32.500 -0.361 0.000 1.475 103 K HN 0.652 nan 8.250 nan 0.000 0.391 104 I N 3.833 123.506 120.570 -1.495 0.000 3.252 104 I HA -0.321 3.849 4.170 0.000 0.000 0.331 104 I C 0.385 175.961 176.117 -0.902 0.000 1.237 104 I CA 0.851 61.127 61.300 -1.707 0.000 1.436 104 I CB -0.638 36.773 38.000 -0.981 0.000 1.338 104 I HN 0.645 nan 8.210 nan 0.000 0.512 105 N N 6.096 124.414 118.700 -0.636 0.000 2.484 105 N HA 0.483 5.223 4.740 0.000 0.000 0.269 105 N C -0.847 174.622 175.510 -0.068 0.000 1.237 105 N CA -0.972 51.904 53.050 -0.290 0.000 0.838 105 N CB 1.365 39.709 38.487 -0.239 0.000 1.593 105 N HN 0.453 nan 8.380 nan 0.000 0.485 106 L N 1.117 122.274 121.223 -0.110 0.000 3.017 106 L HA 0.346 4.686 4.340 0.000 0.000 0.255 106 L C 0.478 177.294 176.870 -0.090 0.000 1.247 106 L CA -0.161 54.639 54.840 -0.068 0.000 1.038 106 L CB 0.169 42.149 42.059 -0.131 0.000 1.380 106 L HN 0.818 nan 8.230 nan 0.000 0.548 107 S N -3.656 111.980 115.700 -0.106 0.000 2.846 107 S HA 0.036 4.506 4.470 0.000 0.000 0.249 107 S C 1.249 175.752 174.600 -0.162 0.000 1.028 107 S CA 0.129 58.219 58.200 -0.183 0.000 1.043 107 S CB 0.765 63.824 63.200 -0.234 0.000 0.990 107 S HN 0.207 nan 8.310 nan 0.000 0.564 108 S N 1.285 116.952 115.700 -0.054 0.000 2.421 108 S HA 0.379 4.849 4.470 0.000 0.000 0.224 108 S C 0.550 175.141 174.600 -0.016 0.000 1.035 108 S CA -0.162 58.034 58.200 -0.007 0.000 0.953 108 S CB -0.253 63.002 63.200 0.092 0.000 0.810 108 S HN 0.585 nan 8.310 nan 0.000 0.497 109 L N 2.973 124.185 121.223 -0.018 0.000 2.275 109 L HA 0.360 4.700 4.340 0.000 0.000 0.288 109 L C 1.447 178.292 176.870 -0.043 0.000 1.046 109 L CA -0.555 54.273 54.840 -0.021 0.000 0.805 109 L CB 1.859 43.904 42.059 -0.024 0.000 1.193 109 L HN 0.209 nan 8.230 nan 0.000 0.426 110 V N 0.323 120.233 119.914 -0.006 0.000 2.591 110 V HA -0.155 3.965 4.120 0.000 0.000 0.249 110 V C 1.908 178.047 176.094 0.074 0.000 1.053 110 V CA 0.789 63.113 62.300 0.041 0.000 1.068 110 V CB -0.593 31.347 31.823 0.194 0.000 0.689 110 V HN 0.890 nan 8.190 nan 0.000 0.462 111 Q N 0.155 119.982 119.800 0.046 0.000 2.045 111 Q HA -0.232 4.108 4.340 0.000 0.000 0.206 111 Q C 2.293 178.302 176.000 0.016 0.000 0.991 111 Q CA 2.335 58.159 55.803 0.035 0.000 0.851 111 Q CB -0.401 28.345 28.738 0.012 0.000 0.911 111 Q HN 0.629 nan 8.270 nan 0.000 0.418 112 L N 0.699 121.918 121.223 -0.007 0.000 2.179 112 L HA -0.070 4.270 4.340 0.000 0.000 0.208 112 L C 2.384 179.251 176.870 -0.005 0.000 1.096 112 L CA 1.454 56.279 54.840 -0.025 0.000 0.779 112 L CB -0.457 41.587 42.059 -0.026 0.000 0.922 112 L HN 0.042 nan 8.230 nan 0.000 0.443 113 R N -0.210 120.276 120.500 -0.022 0.000 2.091 113 R HA -0.233 4.107 4.340 0.000 0.000 0.238 113 R C 2.393 178.740 176.300 0.078 0.000 1.136 113 R CA 1.904 57.970 56.100 -0.057 0.000 0.959 113 R CB -0.219 29.916 30.300 -0.275 0.000 0.856 113 R HN 0.357 nan 8.270 nan 0.000 0.437 114 K N 0.408 120.914 120.400 0.176 0.000 2.148 114 K HA -0.135 4.185 4.320 0.000 0.000 0.204 114 K C 1.856 178.553 176.600 0.162 0.000 1.050 114 K CA 1.299 57.728 56.287 0.237 0.000 0.942 114 K CB 0.121 32.750 32.500 0.216 0.000 0.724 114 K HN 0.134 nan 8.250 nan 0.000 0.446 115 K N 0.546 121.017 120.400 0.119 0.000 2.001 115 K HA -0.099 4.221 4.320 0.000 0.000 0.208 115 K C 2.212 178.947 176.600 0.225 0.000 1.048 115 K CA 1.121 57.496 56.287 0.146 0.000 0.932 115 K CB -0.162 32.273 32.500 -0.108 0.000 0.715 115 K HN 0.143 nan 8.250 nan 0.000 0.437 116 L N 1.274 122.606 121.223 0.182 0.000 2.042 116 L HA -0.199 4.141 4.340 0.000 0.000 0.210 116 L C 1.912 178.955 176.870 0.289 0.000 1.076 116 L CA 1.395 56.399 54.840 0.274 0.000 0.749 116 L CB -0.302 41.866 42.059 0.181 0.000 0.893 116 L HN 0.226 nan 8.230 nan 0.000 0.432 117 E N -0.269 120.054 120.200 0.206 0.000 2.515 117 E HA -0.158 4.192 4.350 0.000 0.000 0.201 117 E C 1.726 178.433 176.600 0.179 0.000 1.071 117 E CA 0.013 56.590 56.400 0.295 0.000 0.880 117 E CB 0.093 30.015 29.700 0.370 0.000 0.828 117 E HN 0.258 nan 8.360 nan 0.000 0.540 118 L N 0.004 121.155 121.223 -0.121 0.000 2.376 118 L HA -0.001 4.339 4.340 0.000 0.000 0.219 118 L C 0.103 176.562 176.870 -0.685 0.000 1.133 118 L CA 1.298 55.839 54.840 -0.498 0.000 0.816 118 L CB -0.201 41.368 42.059 -0.816 0.000 0.933 118 L HN -0.039 nan 8.230 nan 0.000 0.449 119 F N -2.917 117.163 119.950 0.216 0.000 2.598 119 F HA 0.400 4.927 4.527 0.000 0.000 0.327 119 F C 1.626 177.574 175.800 0.247 0.000 1.057 119 F CA -0.771 57.349 58.000 0.199 0.000 0.957 119 F CB 0.522 39.644 39.000 0.204 0.000 1.278 119 F HN -0.436 nan 8.300 nan 0.000 0.484 120 T N -1.174 113.583 114.554 0.337 0.000 2.901 120 T HA 0.053 4.403 4.350 0.000 0.000 0.252 120 T C -0.542 174.120 174.700 -0.063 0.000 1.035 120 T CA 1.146 63.302 62.100 0.093 0.000 1.142 120 T CB -0.169 68.553 68.868 -0.243 0.000 0.869 120 T HN 0.284 nan 8.240 nan 0.000 0.442 121 Y N -0.010 120.561 120.300 0.451 0.000 2.446 121 Y HA 0.709 5.259 4.550 0.000 0.000 0.345 121 Y C -0.427 175.802 175.900 0.549 0.000 0.984 121 Y CA -1.516 56.837 58.100 0.421 0.000 1.058 121 Y CB 1.694 40.333 38.460 0.297 0.000 1.220 121 Y HN -0.186 nan 8.280 nan 0.000 0.455 122 V N 4.010 124.288 119.914 0.608 0.000 2.733 122 V HA 0.579 4.699 4.120 0.000 0.000 0.306 122 V C -1.328 174.931 176.094 0.275 0.000 1.084 122 V CA -0.762 61.833 62.300 0.492 0.000 0.905 122 V CB 2.107 34.266 31.823 0.559 0.000 1.010 122 V HN 0.837 nan 8.190 nan 0.000 0.424 123 R N 5.722 126.304 120.500 0.136 0.000 2.513 123 R HA 0.814 5.154 4.340 0.000 0.000 0.301 123 R C -1.672 174.568 176.300 -0.100 0.000 0.968 123 R CA -0.306 55.591 56.100 -0.339 0.000 0.872 123 R CB 1.648 31.744 30.300 -0.340 0.000 1.177 123 R HN 0.687 nan 8.270 nan 0.000 0.444 124 F N -0.493 119.462 119.950 0.009 0.000 2.858 124 F HA 0.454 4.981 4.527 0.000 0.000 0.319 124 F C -1.590 174.371 175.800 0.269 0.000 1.166 124 F CA -1.401 56.678 58.000 0.132 0.000 0.899 124 F CB 0.780 39.865 39.000 0.141 0.000 1.332 124 F HN 0.215 nan 8.300 nan 0.000 0.461 125 D N 0.750 121.466 120.400 0.527 0.000 2.229 125 D HA 0.566 5.206 4.640 0.000 0.000 0.249 125 D C -0.962 175.554 176.300 0.359 0.000 1.027 125 D CA -0.205 54.047 54.000 0.419 0.000 0.923 125 D CB 2.096 43.125 40.800 0.381 0.000 1.174 125 D HN 0.558 nan 8.370 nan 0.000 0.443 126 S N 0.495 116.353 115.700 0.264 0.000 2.482 126 S HA 0.266 4.736 4.470 0.000 0.000 0.303 126 S C -0.338 174.150 174.600 -0.187 0.000 1.091 126 S CA -0.768 57.412 58.200 -0.033 0.000 1.057 126 S CB 1.943 65.196 63.200 0.088 0.000 1.031 126 S HN 0.349 nan 8.310 nan 0.000 0.485 127 E N 2.624 122.556 120.200 -0.446 0.000 2.149 127 E HA 0.255 4.605 4.350 0.000 0.000 0.255 127 E C -1.611 174.716 176.600 -0.456 0.000 0.888 127 E CA -0.394 55.803 56.400 -0.338 0.000 0.742 127 E CB 0.564 30.103 29.700 -0.268 0.000 1.164 127 E HN 0.566 nan 8.360 nan 0.000 0.422 128 Y N 1.721 121.808 120.300 -0.356 0.000 2.320 128 Y HA 0.256 4.806 4.550 0.000 0.000 0.334 128 Y C 0.310 175.939 175.900 -0.453 0.000 1.055 128 Y CA -0.193 57.662 58.100 -0.408 0.000 1.143 128 Y CB 1.954 40.002 38.460 -0.687 0.000 1.193 128 Y HN 0.211 nan 8.280 nan 0.000 0.477 129 T N 5.533 120.078 114.554 -0.015 0.000 2.809 129 T HA 0.565 4.915 4.350 0.000 0.000 0.284 129 T C -0.464 174.311 174.700 0.125 0.000 0.992 129 T CA -0.558 61.533 62.100 -0.015 0.000 0.957 129 T CB 0.418 69.259 68.868 -0.046 0.000 0.942 129 T HN 0.361 nan 8.240 nan 0.000 0.439 130 I N 3.940 124.526 120.570 0.027 0.000 2.362 130 I HA 0.444 4.614 4.170 0.000 0.000 0.289 130 I C -0.911 175.233 176.117 0.046 0.000 0.994 130 I CA -1.035 60.312 61.300 0.079 0.000 1.158 130 I CB 1.710 39.739 38.000 0.049 0.000 1.315 130 I HN 0.315 nan 8.210 nan 0.000 0.451 131 L N 6.883 128.220 121.223 0.191 0.000 2.329 131 L HA 0.819 5.159 4.340 0.000 0.000 0.279 131 L C -0.459 176.546 176.870 0.225 0.000 1.014 131 L CA -0.244 54.714 54.840 0.197 0.000 0.814 131 L CB 1.562 43.726 42.059 0.175 0.000 1.257 131 L HN 0.672 nan 8.230 nan 0.000 0.424 132 A N 2.883 125.865 122.820 0.271 0.000 2.340 132 A HA 0.728 5.048 4.320 0.000 0.000 0.297 132 A C -0.445 177.189 177.584 0.083 0.000 1.195 132 A CA -0.205 51.928 52.037 0.160 0.000 0.769 132 A CB 0.710 19.805 19.000 0.159 0.000 1.163 132 A HN 0.749 nan 8.150 nan 0.000 0.472 133 T N -0.211 114.361 114.554 0.031 0.000 2.918 133 T HA 0.850 5.201 4.350 0.000 0.000 0.286 133 T C -0.006 174.688 174.700 -0.010 0.000 1.026 133 T CA -0.162 61.948 62.100 0.016 0.000 1.031 133 T CB 1.871 70.746 68.868 0.012 0.000 1.046 133 T HN 1.506 nan 8.240 nan 0.000 0.479 134 A N 1.253 124.068 122.820 -0.008 0.000 2.356 134 A HA 0.907 5.227 4.320 0.000 0.000 0.323 134 A C -0.016 177.556 177.584 -0.019 0.000 1.119 134 A CA -0.801 51.226 52.037 -0.017 0.000 0.790 134 A CB 1.542 20.537 19.000 -0.009 0.000 1.273 134 A HN 1.424 nan 8.150 nan 0.000 0.452 135 S N 0.554 116.238 115.700 -0.027 0.000 2.541 135 S HA 0.584 5.054 4.470 0.000 0.000 0.271 135 S C -1.399 173.178 174.600 -0.039 0.000 1.133 135 S CA -0.481 57.699 58.200 -0.033 0.000 0.876 135 S CB 1.581 64.760 63.200 -0.035 0.000 1.105 135 S HN 0.652 nan 8.310 nan 0.000 0.470 136 Q N 2.813 122.580 119.800 -0.055 0.000 2.798 136 Q HA 0.330 4.671 4.340 0.000 0.000 0.250 136 Q C -1.879 174.077 176.000 -0.072 0.000 1.006 136 Q CA -1.911 53.848 55.803 -0.073 0.000 0.759 136 Q CB 1.423 30.076 28.738 -0.141 0.000 1.201 136 Q HN 0.580 nan 8.270 nan 0.000 0.486 137 P HA -0.202 nan 4.420 nan 0.000 0.221 137 P C -0.515 176.755 177.300 -0.050 0.000 1.145 137 P CA 1.185 64.257 63.100 -0.047 0.000 0.795 137 P CB 0.293 31.969 31.700 -0.040 0.000 0.775 138 E N -1.197 118.970 120.200 -0.056 0.000 2.317 138 E HA 0.601 4.951 4.350 0.000 0.000 0.270 138 E C -0.831 175.725 176.600 -0.072 0.000 0.885 138 E CA -1.615 54.753 56.400 -0.053 0.000 0.760 138 E CB 1.564 31.241 29.700 -0.038 0.000 1.227 138 E HN -0.052 nan 8.360 nan 0.000 0.434 139 A N 2.160 124.939 122.820 -0.067 0.000 2.279 139 A HA 0.039 4.359 4.320 0.000 0.000 0.316 139 A C 0.016 177.533 177.584 -0.111 0.000 0.864 139 A CA 1.229 53.220 52.037 -0.077 0.000 1.333 139 A CB -1.145 17.826 19.000 -0.049 0.000 0.677 139 A HN 0.777 nan 8.150 nan 0.000 0.316 140 S N 1.479 117.063 115.700 -0.192 0.000 2.546 140 S HA 0.583 5.053 4.470 0.000 0.000 0.272 140 S C 0.574 174.970 174.600 -0.340 0.000 1.140 140 S CA -0.037 57.939 58.200 -0.374 0.000 0.920 140 S CB 1.718 64.457 63.200 -0.769 0.000 1.083 140 S HN 0.668 nan 8.310 nan 0.000 0.476 141 S N 0.625 116.133 115.700 -0.321 0.000 2.402 141 S HA 0.161 4.631 4.470 0.000 0.000 0.229 141 S C 0.073 174.633 174.600 -0.066 0.000 1.021 141 S CA 1.326 59.446 58.200 -0.133 0.000 0.974 141 S CB -0.545 62.663 63.200 0.013 0.000 0.800 141 S HN 0.872 nan 8.310 nan 0.000 0.484 142 Y N -1.894 118.326 120.300 -0.133 0.000 2.725 142 Y HA 0.700 5.250 4.550 0.000 0.000 0.333 142 Y C -0.667 175.142 175.900 -0.150 0.000 1.242 142 Y CA -1.618 56.426 58.100 -0.092 0.000 1.059 142 Y CB 0.779 39.233 38.460 -0.009 0.000 1.306 142 Y HN -0.251 nan 8.280 nan 0.000 0.454 143 S N 1.392 117.213 115.700 0.202 0.000 2.438 143 S HA 0.536 5.006 4.470 0.000 0.000 0.293 143 S C -0.777 174.009 174.600 0.310 0.000 1.141 143 S CA -0.513 57.762 58.200 0.125 0.000 1.080 143 S CB -0.069 63.166 63.200 0.058 0.000 0.978 143 S HN 0.666 nan 8.310 nan 0.000 0.479 144 S N 4.775 120.667 115.700 0.320 0.000 2.549 144 S HA 0.220 4.690 4.470 0.000 0.000 0.279 144 S C 0.009 174.695 174.600 0.143 0.000 1.321 144 S CA -0.582 57.809 58.200 0.317 0.000 1.054 144 S CB 0.164 63.539 63.200 0.292 0.000 0.899 144 S HN 0.730 nan 8.310 nan 0.000 0.497 145 N N 3.237 121.996 118.700 0.097 0.000 2.558 145 N HA 0.305 5.045 4.740 0.000 0.000 0.233 145 N C -0.671 174.854 175.510 0.025 0.000 1.038 145 N CA -0.066 53.012 53.050 0.046 0.000 0.934 145 N CB 0.344 38.847 38.487 0.027 0.000 1.175 145 N HN 0.461 nan 8.380 nan 0.000 0.512 146 L N 0.719 121.947 121.223 0.008 0.000 2.375 146 L HA 0.519 4.859 4.340 0.000 0.000 0.268 146 L C 0.655 177.498 176.870 -0.046 0.000 1.058 146 L CA -0.553 54.274 54.840 -0.022 0.000 0.803 146 L CB 1.213 43.246 42.059 -0.043 0.000 1.212 146 L HN 0.176 nan 8.230 nan 0.000 0.451 147 T N 1.050 115.574 114.554 -0.050 0.000 2.812 147 T HA 0.496 4.846 4.350 0.000 0.000 0.282 147 T C -0.376 174.255 174.700 -0.115 0.000 0.990 147 T CA -0.384 61.681 62.100 -0.059 0.000 0.960 147 T CB 1.839 70.731 68.868 0.039 0.000 0.948 147 T HN 0.174 nan 8.240 nan 0.000 0.438 148 V N 3.564 123.295 119.914 -0.305 0.000 2.612 148 V HA 0.520 4.640 4.120 0.000 0.000 0.301 148 V C 0.030 175.979 176.094 -0.242 0.000 1.046 148 V CA -0.802 61.297 62.300 -0.336 0.000 0.946 148 V CB 1.795 33.250 31.823 -0.614 0.000 1.003 148 V HN 0.819 nan 8.190 nan 0.000 0.459 149 Q N 2.447 122.167 119.800 -0.134 0.000 2.333 149 Q HA 0.745 5.085 4.340 0.000 0.000 0.267 149 Q C -0.935 175.074 176.000 0.015 0.000 1.012 149 Q CA -0.711 54.940 55.803 -0.253 0.000 0.824 149 Q CB 1.892 30.432 28.738 -0.331 0.000 1.290 149 Q HN 0.905 nan 8.270 nan 0.000 0.449 150 A N 5.107 127.951 122.820 0.040 0.000 2.311 150 A HA 0.563 4.883 4.320 0.000 0.000 0.306 150 A C -1.070 176.486 177.584 -0.046 0.000 1.189 150 A CA -0.660 51.447 52.037 0.118 0.000 0.791 150 A CB 0.869 20.099 19.000 0.383 0.000 1.172 150 A HN 0.890 nan 8.150 nan 0.000 0.481 151 M N 2.964 122.524 119.600 -0.066 0.000 2.268 151 M HA 0.456 4.936 4.480 0.000 0.000 0.344 151 M C -1.509 174.723 176.300 -0.114 0.000 1.106 151 M CA -0.727 54.527 55.300 -0.076 0.000 1.010 151 M CB 1.193 33.754 32.600 -0.066 0.000 1.649 151 M HN 0.708 nan 8.290 nan 0.000 0.443 152 Y N 5.247 125.445 120.300 -0.170 0.000 2.504 152 Y HA 0.437 4.987 4.550 0.000 0.000 0.351 152 Y C -1.158 174.658 175.900 -0.139 0.000 0.988 152 Y CA -0.292 57.720 58.100 -0.146 0.000 1.239 152 Y CB 0.544 38.929 38.460 -0.126 0.000 1.128 152 Y HN 0.409 nan 8.280 nan 0.000 0.525 153 V N 9.932 129.524 119.914 -0.536 0.000 2.270 153 V HA 0.276 4.396 4.120 0.000 0.000 0.263 153 V C -2.139 173.679 176.094 -0.460 0.000 1.066 153 V CA -1.958 60.102 62.300 -0.399 0.000 0.857 153 V CB 0.366 31.994 31.823 -0.324 0.000 1.099 153 V HN 0.714 nan 8.190 nan 0.000 0.476 154 P HA 0.181 nan 4.420 nan 0.000 0.269 154 P C -2.453 174.732 177.300 -0.192 0.000 1.209 154 P CA -1.176 61.791 63.100 -0.221 0.000 0.776 154 P CB -0.049 31.633 31.700 -0.030 0.000 0.876 155 P HA 0.040 nan 4.420 nan 0.000 0.266 155 P C 0.753 177.960 177.300 -0.154 0.000 1.215 155 P CA 0.813 63.787 63.100 -0.211 0.000 0.763 155 P CB 0.252 31.734 31.700 -0.362 0.000 0.806 156 G N 2.165 110.893 108.800 -0.120 0.000 2.352 156 G HA2 -0.090 3.870 3.960 0.000 0.000 0.204 156 G HA3 -0.090 3.870 3.960 0.000 0.000 0.204 156 G C 0.308 175.159 174.900 -0.082 0.000 1.004 156 G CA 0.013 45.058 45.100 -0.091 0.000 0.648 156 G HN 0.841 nan 8.290 nan 0.000 0.491 157 A N 2.024 124.785 122.820 -0.099 0.000 2.386 157 A HA 0.659 4.979 4.320 0.000 0.000 0.248 157 A C -1.290 176.226 177.584 -0.115 0.000 1.082 157 A CA -0.344 51.633 52.037 -0.100 0.000 0.789 157 A CB -0.031 18.895 19.000 -0.122 0.000 1.025 157 A HN 0.337 nan 8.150 nan 0.000 0.490 158 P HA 0.093 nan 4.420 nan 0.000 0.271 158 P C -0.788 176.373 177.300 -0.233 0.000 1.216 158 P CA -0.085 62.943 63.100 -0.121 0.000 0.771 158 P CB 0.341 32.014 31.700 -0.045 0.000 0.864 159 N N 3.373 121.953 118.700 -0.201 0.000 2.499 159 N HA 0.278 5.018 4.740 0.000 0.000 0.281 159 N C -2.270 173.031 175.510 -0.347 0.000 1.098 159 N CA -1.356 51.549 53.050 -0.241 0.000 0.979 159 N CB 0.029 38.447 38.487 -0.115 0.000 1.121 159 N HN 0.319 nan 8.380 nan 0.000 0.466 160 P HA 0.065 nan 4.420 nan 0.000 0.269 160 P C -0.201 176.860 177.300 -0.398 0.000 1.209 160 P CA 0.102 62.759 63.100 -0.738 0.000 0.776 160 P CB 0.977 31.978 31.700 -1.166 0.000 0.876 161 K N 0.429 120.659 120.400 -0.283 0.000 2.462 161 K HA 0.149 4.469 4.320 0.000 0.000 0.201 161 K C 0.226 176.945 176.600 0.197 0.000 1.268 161 K CA 0.295 56.611 56.287 0.048 0.000 0.933 161 K CB 0.692 33.206 32.500 0.022 0.000 1.162 161 K HN 0.519 nan 8.250 nan 0.000 0.527 162 E N 0.049 120.283 120.200 0.056 0.000 2.299 162 E HA 0.087 4.437 4.350 0.000 0.000 0.265 162 E C -0.054 176.773 176.600 0.378 0.000 0.911 162 E CA -0.696 55.876 56.400 0.287 0.000 0.789 162 E CB 0.919 30.669 29.700 0.085 0.000 1.246 162 E HN 0.195 nan 8.360 nan 0.000 0.427 163 W N 1.968 123.612 121.300 0.572 0.000 2.468 163 W HA -0.072 4.588 4.660 0.000 0.000 0.262 163 W C -0.319 176.167 176.519 -0.055 0.000 1.241 163 W CA 0.889 58.372 57.345 0.231 0.000 1.232 163 W CB -0.115 29.416 29.460 0.119 0.000 1.124 163 W HN 0.391 nan 8.180 nan 0.000 0.597 164 D N 0.220 120.243 120.400 -0.627 0.000 2.772 164 D HA 0.150 4.790 4.640 0.000 0.000 0.326 164 D C -1.095 175.119 176.300 -0.144 0.000 1.207 164 D CA -0.500 53.090 54.000 -0.683 0.000 0.777 164 D CB -0.284 39.679 40.800 -1.395 0.000 1.169 164 D HN -0.284 nan 8.370 nan 0.000 0.506 165 D N -0.274 120.246 120.400 0.201 0.000 2.423 165 D HA 0.128 4.768 4.640 0.000 0.000 0.255 165 D C 1.169 177.461 176.300 -0.013 0.000 1.174 165 D CA -0.610 53.385 54.000 -0.008 0.000 1.008 165 D CB 0.519 41.134 40.800 -0.307 0.000 1.101 165 D HN 0.318 nan 8.370 nan 0.000 0.516 166 Y N -1.645 118.625 120.300 -0.050 0.000 2.439 166 Y HA -0.070 4.480 4.550 0.000 0.000 0.292 166 Y C 1.871 177.718 175.900 -0.087 0.000 1.130 166 Y CA 1.259 59.331 58.100 -0.047 0.000 1.254 166 Y CB -1.389 37.037 38.460 -0.057 0.000 1.000 166 Y HN 0.257 nan 8.280 nan 0.000 0.554 167 T N -3.206 110.782 114.554 -0.943 0.000 2.833 167 T HA -0.251 4.099 4.350 0.000 0.000 0.269 167 T C 1.149 175.517 174.700 -0.554 0.000 1.054 167 T CA 1.330 62.900 62.100 -0.884 0.000 1.135 167 T CB -1.016 67.176 68.868 -1.127 0.000 0.869 167 T HN 0.630 nan 8.240 nan 0.000 0.466 168 W N 2.013 123.176 121.300 -0.229 0.000 2.825 168 W HA 0.231 4.891 4.660 0.000 0.000 0.243 168 W C 2.557 179.067 176.519 -0.015 0.000 1.293 168 W CA -0.394 56.885 57.345 -0.111 0.000 1.403 168 W CB -0.399 29.004 29.460 -0.095 0.000 1.134 168 W HN 0.308 nan 8.180 nan 0.000 0.666 169 Q N 0.342 120.219 119.800 0.128 0.000 2.181 169 Q HA -0.193 4.147 4.340 0.000 0.000 0.205 169 Q C 1.517 177.587 176.000 0.117 0.000 0.980 169 Q CA 1.503 57.381 55.803 0.125 0.000 0.862 169 Q CB -0.426 28.372 28.738 0.101 0.000 0.905 169 Q HN 0.067 nan 8.270 nan 0.000 0.429 170 S N -0.927 114.808 115.700 0.059 0.000 3.447 170 S HA -0.273 4.197 4.470 0.000 0.000 0.371 170 S C 0.744 175.377 174.600 0.056 0.000 0.951 170 S CA 0.185 58.407 58.200 0.037 0.000 1.269 170 S CB -0.930 62.318 63.200 0.081 0.000 0.919 170 S HN 0.534 nan 8.310 nan 0.000 0.516 171 A N 1.098 123.944 122.820 0.043 0.000 1.969 171 A HA 0.124 4.444 4.320 0.000 0.000 0.218 171 A C 2.170 179.771 177.584 0.030 0.000 1.169 171 A CA 1.752 53.814 52.037 0.041 0.000 0.635 171 A CB -0.300 18.722 19.000 0.036 0.000 0.810 171 A HN 0.896 nan 8.150 nan 0.000 0.445 172 S N -0.894 114.817 115.700 0.019 0.000 2.589 172 S HA 0.143 4.613 4.470 0.000 0.000 0.235 172 S C 0.057 174.667 174.600 0.016 0.000 1.051 172 S CA -0.588 57.621 58.200 0.014 0.000 0.978 172 S CB 0.060 63.264 63.200 0.008 0.000 0.929 172 S HN 0.493 nan 8.310 nan 0.000 0.523 173 N N 3.523 122.231 118.700 0.012 0.000 2.488 173 N HA 0.329 5.069 4.740 0.000 0.000 0.274 173 N C -2.908 172.619 175.510 0.029 0.000 1.111 173 N CA -1.527 51.539 53.050 0.027 0.000 0.974 173 N CB 0.463 38.941 38.487 -0.017 0.000 1.089 173 N HN 0.116 nan 8.380 nan 0.000 0.465 174 P HA 0.133 nan 4.420 nan 0.000 0.268 174 P C -0.850 176.423 177.300 -0.046 0.000 1.205 174 P CA 0.019 63.099 63.100 -0.034 0.000 0.771 174 P CB 0.650 32.278 31.700 -0.121 0.000 0.858 175 S N 0.651 116.315 115.700 -0.061 0.000 2.564 175 S HA 0.625 5.095 4.470 0.000 0.000 0.274 175 S C -0.647 173.874 174.600 -0.132 0.000 1.124 175 S CA -0.707 57.422 58.200 -0.119 0.000 0.869 175 S CB 1.607 64.744 63.200 -0.104 0.000 1.105 175 S HN 0.257 nan 8.310 nan 0.000 0.472 176 V N 0.739 120.531 119.914 -0.204 0.000 2.735 176 V HA 0.713 4.834 4.120 0.000 0.000 0.310 176 V C -1.491 174.552 176.094 -0.084 0.000 1.061 176 V CA -0.840 61.447 62.300 -0.022 0.000 0.913 176 V CB 1.007 32.865 31.823 0.057 0.000 1.005 176 V HN 0.792 nan 8.190 nan 0.000 0.428 177 F N 4.769 124.884 119.950 0.274 0.000 2.482 177 F HA 0.876 5.403 4.527 0.000 0.000 0.331 177 F C -0.304 175.718 175.800 0.371 0.000 1.115 177 F CA -0.695 57.456 58.000 0.253 0.000 0.955 177 F CB 1.797 40.877 39.000 0.133 0.000 1.136 177 F HN 0.643 nan 8.300 nan 0.000 0.452 178 F N -0.341 119.740 119.950 0.220 0.000 2.686 178 F HA 0.698 5.226 4.527 0.000 0.000 0.311 178 F C -1.470 174.412 175.800 0.137 0.000 1.128 178 F CA -1.790 56.312 58.000 0.169 0.000 0.946 178 F CB 1.284 40.377 39.000 0.155 0.000 1.336 178 F HN 0.182 nan 8.300 nan 0.000 0.457 179 K N 1.505 122.005 120.400 0.166 0.000 2.118 179 K HA 0.596 4.916 4.320 0.000 0.000 0.267 179 K C -0.919 175.699 176.600 0.030 0.000 0.991 179 K CA -1.065 55.243 56.287 0.035 0.000 0.916 179 K CB 2.090 34.640 32.500 0.082 0.000 1.041 179 K HN 0.547 nan 8.250 nan 0.000 0.455 180 V N 2.154 122.042 119.914 -0.043 0.000 2.585 180 V HA 0.111 4.231 4.120 0.000 0.000 0.296 180 V C 1.353 177.480 176.094 0.054 0.000 1.035 180 V CA 1.500 63.794 62.300 -0.010 0.000 1.084 180 V CB 0.315 32.117 31.823 -0.035 0.000 0.953 180 V HN 1.186 nan 8.190 nan 0.000 0.483 181 G N 3.436 112.288 108.800 0.086 0.000 2.254 181 G HA2 -0.149 3.811 3.960 0.000 0.000 0.225 181 G HA3 -0.149 3.811 3.960 0.000 0.000 0.225 181 G C 0.203 175.164 174.900 0.102 0.000 1.003 181 G CA 0.015 45.161 45.100 0.076 0.000 0.622 181 G HN 0.588 nan 8.290 nan 0.000 0.507 182 E N -0.015 120.281 120.200 0.160 0.000 2.961 182 E HA 0.696 5.046 4.350 0.000 0.000 0.254 182 E C -0.281 176.456 176.600 0.228 0.000 1.192 182 E CA 0.053 56.563 56.400 0.183 0.000 1.069 182 E CB 0.934 30.768 29.700 0.223 0.000 1.338 182 E HN 0.168 nan 8.360 nan 0.000 0.596 183 T N -0.385 114.264 114.554 0.157 0.000 2.900 183 T HA 0.390 4.740 4.350 0.000 0.000 0.303 183 T C -1.352 173.264 174.700 -0.140 0.000 1.142 183 T CA -0.606 61.500 62.100 0.011 0.000 1.007 183 T CB 1.088 69.945 68.868 -0.018 0.000 1.156 183 T HN 0.469 nan 8.240 nan 0.000 0.490 184 S N 2.855 118.313 115.700 -0.403 0.000 2.482 184 S HA 0.832 5.302 4.470 0.000 0.000 0.303 184 S C -0.750 173.798 174.600 -0.086 0.000 1.091 184 S CA -0.900 57.110 58.200 -0.317 0.000 1.057 184 S CB 1.742 64.503 63.200 -0.731 0.000 1.031 184 S HN 0.819 nan 8.310 nan 0.000 0.485 185 R N 2.043 122.575 120.500 0.054 0.000 2.538 185 R HA 0.723 5.063 4.340 0.000 0.000 0.292 185 R C -1.609 174.795 176.300 0.173 0.000 1.008 185 R CA -0.666 55.442 56.100 0.013 0.000 0.896 185 R CB 0.980 31.266 30.300 -0.022 0.000 1.187 185 R HN 0.801 nan 8.270 nan 0.000 0.440 186 F N -0.061 119.941 119.950 0.087 0.000 2.668 186 F HA 0.687 5.214 4.527 0.000 0.000 0.309 186 F C -1.210 174.674 175.800 0.140 0.000 1.117 186 F CA -1.065 56.994 58.000 0.098 0.000 0.951 186 F CB 1.535 40.590 39.000 0.092 0.000 1.323 186 F HN 0.275 nan 8.300 nan 0.000 0.451 187 S N 0.741 116.598 115.700 0.261 0.000 2.593 187 S HA 0.860 5.330 4.470 0.000 0.000 0.297 187 S C -1.003 173.777 174.600 0.301 0.000 1.112 187 S CA -0.784 57.528 58.200 0.187 0.000 1.043 187 S CB 2.015 65.297 63.200 0.136 0.000 1.054 187 S HN 0.589 nan 8.310 nan 0.000 0.516 188 V N 3.525 123.609 119.914 0.282 0.000 2.623 188 V HA 0.443 4.563 4.120 0.000 0.000 0.304 188 V C -2.290 173.951 176.094 0.246 0.000 1.054 188 V CA -1.949 60.519 62.300 0.280 0.000 0.882 188 V CB 1.894 33.955 31.823 0.396 0.000 1.002 188 V HN 0.704 nan 8.190 nan 0.000 0.424 189 P HA 0.088 nan 4.420 nan 0.000 0.271 189 P C -0.385 177.051 177.300 0.227 0.000 1.233 189 P CA -0.319 62.895 63.100 0.190 0.000 0.789 189 P CB 0.605 32.373 31.700 0.113 0.000 0.951 190 F N 2.944 122.948 119.950 0.090 0.000 2.538 190 F HA 0.086 4.613 4.527 0.000 0.000 0.382 190 F C 0.643 176.443 175.800 -0.000 0.000 1.069 190 F CA -0.330 57.673 58.000 0.005 0.000 1.138 190 F CB -0.243 38.683 39.000 -0.124 0.000 1.068 190 F HN 0.069 nan 8.300 nan 0.000 0.556 191 V N 4.707 124.380 119.914 -0.401 0.000 2.993 191 V HA 0.511 4.631 4.120 0.000 0.000 0.377 191 V C 0.803 176.583 176.094 -0.523 0.000 1.318 191 V CA 0.069 62.148 62.300 -0.369 0.000 1.312 191 V CB -0.780 31.027 31.823 -0.025 0.000 1.342 191 V HN 0.899 nan 8.190 nan 0.000 0.544 192 G N 0.665 108.666 108.800 -1.331 0.000 2.420 192 G HA2 0.513 4.473 3.960 0.000 0.000 0.284 192 G HA3 0.513 4.473 3.960 0.000 0.000 0.284 192 G C 0.693 175.310 174.900 -0.471 0.000 1.177 192 G CA -0.355 44.278 45.100 -0.777 0.000 0.841 192 G HN 0.650 nan 8.290 nan 0.000 0.527 193 I N -0.782 119.675 120.570 -0.188 0.000 3.251 193 I HA 0.385 4.555 4.170 0.000 0.000 0.277 193 I C 1.159 177.239 176.117 -0.063 0.000 1.268 193 I CA 0.298 61.529 61.300 -0.116 0.000 1.449 193 I CB -0.075 37.876 38.000 -0.082 0.000 1.083 193 I HN 0.369 nan 8.210 nan 0.000 0.464 194 A N 0.842 123.651 122.820 -0.019 0.000 2.468 194 A HA 0.611 4.931 4.320 0.000 0.000 0.277 194 A C 1.163 178.815 177.584 0.113 0.000 1.203 194 A CA -0.150 51.898 52.037 0.017 0.000 0.932 194 A CB 0.825 19.826 19.000 0.002 0.000 1.438 194 A HN 0.117 nan 8.150 nan 0.000 0.468 195 S N -0.780 114.926 115.700 0.009 0.000 2.522 195 S HA 0.417 4.887 4.470 0.000 0.000 0.227 195 S C 0.624 175.113 174.600 -0.185 0.000 0.986 195 S CA 0.830 59.003 58.200 -0.045 0.000 0.929 195 S CB -0.274 62.814 63.200 -0.188 0.000 0.769 195 S HN 1.274 nan 8.310 nan 0.000 0.529 196 A N 0.012 122.777 122.820 -0.092 0.000 2.581 196 A HA 0.705 5.025 4.320 0.000 0.000 0.290 196 A C -1.909 175.745 177.584 0.115 0.000 1.119 196 A CA -0.768 51.163 52.037 -0.175 0.000 0.670 196 A CB 0.490 19.406 19.000 -0.139 0.000 1.280 196 A HN 0.112 nan 8.150 nan 0.000 0.425 197 Y N 0.676 121.106 120.300 0.215 0.000 2.301 197 Y HA 0.413 4.963 4.550 0.000 0.000 0.325 197 Y C 0.425 176.468 175.900 0.238 0.000 1.203 197 Y CA -0.585 57.636 58.100 0.202 0.000 1.255 197 Y CB 0.951 39.469 38.460 0.097 0.000 1.232 197 Y HN 0.644 nan 8.280 nan 0.000 0.501 198 N N 0.778 119.692 118.700 0.356 0.000 2.439 198 N HA 0.188 4.928 4.740 0.000 0.000 0.249 198 N C -0.117 175.455 175.510 0.104 0.000 1.003 198 N CA -0.141 53.075 53.050 0.277 0.000 0.942 198 N CB 0.693 39.320 38.487 0.233 0.000 1.115 198 N HN 0.650 nan 8.380 nan 0.000 0.505 199 C N 2.094 121.438 119.300 0.074 0.000 2.446 199 C HA 0.174 4.634 4.460 0.000 0.000 0.279 199 C C 0.212 174.780 174.990 -0.703 0.000 1.366 199 C CA 0.419 59.316 59.018 -0.201 0.000 1.763 199 C CB -1.184 26.559 27.740 0.004 0.000 1.929 199 C HN 0.576 nan 8.230 nan 0.000 0.509 200 F N -1.983 117.984 119.950 0.028 0.000 2.599 200 F HA 0.518 5.045 4.527 0.000 0.000 0.311 200 F C -0.630 175.232 175.800 0.102 0.000 1.076 200 F CA -1.018 56.994 58.000 0.019 0.000 0.937 200 F CB 1.318 40.302 39.000 -0.026 0.000 1.282 200 F HN -0.083 nan 8.300 nan 0.000 0.460 201 Y N 1.720 122.059 120.300 0.064 0.000 2.274 201 Y HA 0.287 4.837 4.550 0.000 0.000 0.323 201 Y C -1.155 174.691 175.900 -0.090 0.000 1.171 201 Y CA -1.471 56.637 58.100 0.013 0.000 1.163 201 Y CB 0.956 39.404 38.460 -0.020 0.000 1.183 201 Y HN 0.583 nan 8.280 nan 0.000 0.424 202 D N 3.993 124.170 120.400 -0.372 0.000 2.713 202 D HA 0.500 5.140 4.640 0.000 0.000 0.229 202 D C 0.136 176.147 176.300 -0.482 0.000 1.136 202 D CA 0.919 54.745 54.000 -0.290 0.000 1.010 202 D CB -0.207 40.575 40.800 -0.029 0.000 1.084 202 D HN 0.841 nan 8.370 nan 0.000 0.495 203 G N 0.314 108.529 108.800 -0.976 0.000 2.706 203 G HA2 0.504 4.464 3.960 0.000 0.000 0.307 203 G HA3 0.504 4.464 3.960 0.000 0.000 0.307 203 G C -1.730 172.918 174.900 -0.419 0.000 1.307 203 G CA -0.653 44.017 45.100 -0.718 0.000 0.790 203 G HN 0.141 nan 8.290 nan 0.000 0.503 204 Y N -1.153 119.283 120.300 0.227 0.000 2.638 204 Y HA 0.501 5.051 4.550 0.000 0.000 0.339 204 Y C 1.649 177.744 175.900 0.324 0.000 1.084 204 Y CA -0.130 58.162 58.100 0.321 0.000 1.068 204 Y CB 2.098 40.710 38.460 0.253 0.000 1.294 204 Y HN 0.627 nan 8.280 nan 0.000 0.480 205 S N -0.444 115.491 115.700 0.391 0.000 2.387 205 S HA -0.000 4.470 4.470 0.000 0.000 0.226 205 S C 0.044 174.771 174.600 0.211 0.000 1.026 205 S CA 1.426 59.730 58.200 0.173 0.000 0.972 205 S CB -0.688 62.481 63.200 -0.052 0.000 0.814 205 S HN 0.874 nan 8.310 nan 0.000 0.477 206 H N -1.662 117.520 119.070 0.185 0.000 3.014 206 H HA 0.514 5.070 4.556 0.000 0.000 0.337 206 H C -2.105 173.271 175.328 0.080 0.000 1.320 206 H CA -1.235 54.882 56.048 0.115 0.000 1.128 206 H CB 0.332 30.138 29.762 0.073 0.000 1.862 206 H HN 0.019 nan 8.280 nan 0.000 0.536 207 D N 1.341 121.781 120.400 0.066 0.000 2.498 207 D HA 0.156 4.796 4.640 0.000 0.000 0.229 207 D C -0.916 175.244 176.300 -0.234 0.000 1.188 207 D CA 0.357 54.306 54.000 -0.083 0.000 1.028 207 D CB 0.363 41.128 40.800 -0.058 0.000 1.087 207 D HN 0.431 nan 8.370 nan 0.000 0.510 208 D N 0.657 120.892 120.400 -0.274 0.000 2.527 208 D HA 0.276 4.916 4.640 0.000 0.000 0.233 208 D C -1.548 174.637 176.300 -0.192 0.000 1.063 208 D CA -2.122 51.698 54.000 -0.301 0.000 0.880 208 D CB 1.984 42.509 40.800 -0.458 0.000 1.457 208 D HN -0.054 nan 8.370 nan 0.000 0.475 209 P HA 0.018 nan 4.420 nan 0.000 0.225 209 P C -0.324 176.941 177.300 -0.059 0.000 1.156 209 P CA 0.821 63.852 63.100 -0.114 0.000 0.787 209 P CB 0.472 32.123 31.700 -0.080 0.000 0.802 210 D N -1.088 119.305 120.400 -0.011 0.000 2.433 210 D HA 0.028 4.668 4.640 0.000 0.000 0.211 210 D C 0.837 177.208 176.300 0.119 0.000 1.114 210 D CA 0.253 54.282 54.000 0.048 0.000 0.837 210 D CB 0.043 40.867 40.800 0.040 0.000 0.984 210 D HN 0.130 nan 8.370 nan 0.000 0.505 211 T N 1.943 116.602 114.554 0.176 0.000 2.898 211 T HA 0.280 4.630 4.350 0.000 0.000 0.301 211 T C -2.282 172.618 174.700 0.335 0.000 1.049 211 T CA -1.383 60.881 62.100 0.274 0.000 1.095 211 T CB 1.058 70.176 68.868 0.416 0.000 0.976 211 T HN -0.201 nan 8.240 nan 0.000 0.539 212 P HA 0.157 nan 4.420 nan 0.000 0.271 212 P C -1.561 175.943 177.300 0.340 0.000 1.238 212 P CA -0.132 63.123 63.100 0.260 0.000 0.794 212 P CB 0.121 31.913 31.700 0.152 0.000 0.959 213 Y N -0.727 119.593 120.300 0.034 0.000 2.442 213 Y HA 0.511 5.061 4.550 0.000 0.000 0.344 213 Y C 1.014 176.839 175.900 -0.124 0.000 0.976 213 Y CA 0.610 58.548 58.100 -0.270 0.000 1.040 213 Y CB 1.617 39.900 38.460 -0.296 0.000 1.228 213 Y HN 0.758 nan 8.280 nan 0.000 0.451 214 G N 4.960 113.431 108.800 -0.549 0.000 3.586 214 G HA2 -0.248 3.713 3.960 0.000 0.000 0.212 214 G HA3 -0.248 3.713 3.960 0.000 0.000 0.212 214 G C -0.196 174.695 174.900 -0.016 0.000 1.411 214 G CA -0.120 44.754 45.100 -0.376 0.000 0.898 214 G HN 0.783 nan 8.290 nan 0.000 0.575 215 I N 3.423 123.966 120.570 -0.045 0.000 2.828 215 I HA 0.296 4.466 4.170 0.000 0.000 0.292 215 I C 0.311 176.417 176.117 -0.018 0.000 1.206 215 I CA 1.162 62.442 61.300 -0.034 0.000 1.420 215 I CB -0.864 37.119 38.000 -0.028 0.000 1.368 215 I HN 0.313 nan 8.210 nan 0.000 0.556 216 T N 4.678 119.181 114.554 -0.085 0.000 2.900 216 T HA 0.330 4.680 4.350 0.000 0.000 0.295 216 T C 1.216 175.852 174.700 -0.107 0.000 1.044 216 T CA -0.716 61.288 62.100 -0.161 0.000 0.995 216 T CB 2.511 71.115 68.868 -0.440 0.000 1.072 216 T HN 0.429 nan 8.240 nan 0.000 0.473 217 V N 0.533 120.398 119.914 -0.081 0.000 3.383 217 V HA 0.046 4.166 4.120 0.000 0.000 0.272 217 V C 1.678 177.762 176.094 -0.017 0.000 1.181 217 V CA 1.096 63.386 62.300 -0.016 0.000 1.171 217 V CB -1.341 30.455 31.823 -0.045 0.000 0.800 217 V HN 0.778 nan 8.190 nan 0.000 0.515 218 L N 0.348 121.520 121.223 -0.084 0.000 2.610 218 L HA 0.152 4.492 4.340 0.000 0.000 0.232 218 L C 1.741 178.642 176.870 0.052 0.000 1.149 218 L CA 1.031 55.841 54.840 -0.050 0.000 0.872 218 L CB -0.423 41.540 42.059 -0.160 0.000 0.992 218 L HN 0.385 nan 8.230 nan 0.000 0.447 219 N N -2.987 115.720 118.700 0.012 0.000 2.143 219 N HA 0.023 4.763 4.740 0.000 0.000 0.222 219 N C 0.153 175.609 175.510 -0.091 0.000 1.264 219 N CA -0.175 52.856 53.050 -0.032 0.000 0.897 219 N CB 0.432 38.852 38.487 -0.112 0.000 1.092 219 N HN 0.119 nan 8.380 nan 0.000 0.516 220 H N 0.905 119.918 119.070 -0.096 0.000 2.964 220 H HA 0.073 4.629 4.556 0.000 0.000 0.328 220 H C 0.625 175.900 175.328 -0.087 0.000 1.030 220 H CA 1.143 57.121 56.048 -0.118 0.000 1.445 220 H CB 0.784 30.484 29.762 -0.103 0.000 1.449 220 H HN 0.177 nan 8.280 nan 0.000 0.581 221 M N 3.013 122.559 119.600 -0.091 0.000 2.279 221 M HA 0.197 4.678 4.480 0.000 0.000 0.299 221 M C 0.836 177.191 176.300 0.091 0.000 0.970 221 M CA 0.547 55.865 55.300 0.029 0.000 1.065 221 M CB 1.391 33.931 32.600 -0.099 0.000 1.669 221 M HN 0.807 nan 8.290 nan 0.000 0.582 222 G N 0.645 109.405 108.800 -0.067 0.000 2.362 222 G HA2 -0.074 3.886 3.960 0.000 0.000 0.517 222 G HA3 -0.074 3.886 3.960 0.000 0.000 0.517 222 G C -1.313 173.339 174.900 -0.413 0.000 1.256 222 G CA -0.603 44.423 45.100 -0.123 0.000 1.027 222 G HN 0.110 nan 8.290 nan 0.000 0.491 223 S N -0.830 114.614 115.700 -0.427 0.000 2.538 223 S HA 0.773 5.244 4.470 0.000 0.000 0.288 223 S C -0.425 173.945 174.600 -0.384 0.000 1.108 223 S CA -0.253 57.717 58.200 -0.383 0.000 0.971 223 S CB 1.339 64.389 63.200 -0.250 0.000 1.041 223 S HN 0.823 nan 8.310 nan 0.000 0.483 224 M N 3.833 123.294 119.600 -0.231 0.000 2.311 224 M HA 0.726 5.206 4.480 0.000 0.000 0.325 224 M C -0.657 175.425 176.300 -0.362 0.000 1.061 224 M CA -0.395 54.748 55.300 -0.261 0.000 0.957 224 M CB 1.597 34.152 32.600 -0.076 0.000 1.646 224 M HN 0.713 nan 8.290 nan 0.000 0.434 225 A N 4.095 126.673 122.820 -0.404 0.000 2.324 225 A HA 0.871 5.191 4.320 0.000 0.000 0.330 225 A C -1.589 175.867 177.584 -0.213 0.000 1.165 225 A CA -0.390 51.552 52.037 -0.158 0.000 0.813 225 A CB 0.513 19.462 19.000 -0.084 0.000 1.197 225 A HN 0.744 nan 8.150 nan 0.000 0.484 226 F N 0.783 121.007 119.950 0.456 0.000 2.563 226 F HA 0.826 5.354 4.527 0.000 0.000 0.316 226 F C 0.510 176.460 175.800 0.251 0.000 1.076 226 F CA -0.389 57.802 58.000 0.318 0.000 0.921 226 F CB 2.390 41.530 39.000 0.232 0.000 1.209 226 F HN 0.853 nan 8.300 nan 0.000 0.462 227 R N -0.181 120.445 120.500 0.209 0.000 2.728 227 R HA 0.750 5.090 4.340 0.000 0.000 0.274 227 R C -2.609 173.649 176.300 -0.069 0.000 1.032 227 R CA -0.960 55.135 56.100 -0.008 0.000 0.866 227 R CB 1.266 31.312 30.300 -0.424 0.000 1.263 227 R HN 0.379 nan 8.270 nan 0.000 0.475 228 V N 2.522 122.385 119.914 -0.085 0.000 2.465 228 V HA 0.145 4.265 4.120 0.000 0.000 0.279 228 V C 1.149 177.211 176.094 -0.053 0.000 1.045 228 V CA -0.462 61.778 62.300 -0.100 0.000 0.938 228 V CB 1.609 33.347 31.823 -0.143 0.000 0.986 228 V HN 0.719 nan 8.190 nan 0.000 0.467 229 V N 3.919 123.840 119.914 0.010 0.000 2.591 229 V HA -0.065 4.055 4.120 0.000 0.000 0.249 229 V C 1.013 177.197 176.094 0.149 0.000 1.053 229 V CA 0.753 63.129 62.300 0.127 0.000 1.068 229 V CB -0.741 31.176 31.823 0.157 0.000 0.689 229 V HN 0.936 nan 8.190 nan 0.000 0.462 230 N N 0.782 119.498 118.700 0.026 0.000 2.415 230 N HA 0.080 4.820 4.740 0.000 0.000 0.248 230 N C 0.495 175.958 175.510 -0.080 0.000 1.271 230 N CA -0.082 52.965 53.050 -0.004 0.000 0.913 230 N CB 0.364 38.826 38.487 -0.042 0.000 1.129 230 N HN 0.267 nan 8.380 nan 0.000 0.444 231 E N 0.322 120.498 120.200 -0.040 0.000 4.471 231 E HA 0.029 4.379 4.350 0.000 0.000 0.438 231 E C -0.128 176.376 176.600 -0.160 0.000 1.497 231 E CA 0.132 56.483 56.400 -0.082 0.000 2.657 231 E CB -0.135 29.530 29.700 -0.057 0.000 1.488 231 E HN 0.793 nan 8.360 nan 0.000 0.743 232 H N -1.237 117.737 119.070 -0.159 0.000 2.569 232 H HA 0.444 5.000 4.556 0.000 0.000 0.357 232 H C -0.588 174.647 175.328 -0.156 0.000 1.153 232 H CA -0.859 55.074 56.048 -0.192 0.000 1.193 232 H CB 1.169 30.812 29.762 -0.198 0.000 1.602 232 H HN 0.033 nan 8.280 nan 0.000 0.523 233 D N 1.565 121.872 120.400 -0.155 0.000 2.475 233 D HA 0.062 4.702 4.640 0.000 0.000 0.286 233 D C 1.276 177.488 176.300 -0.148 0.000 1.205 233 D CA -0.614 53.246 54.000 -0.234 0.000 1.092 233 D CB 0.940 41.437 40.800 -0.505 0.000 1.147 233 D HN 0.381 nan 8.370 nan 0.000 0.575 234 V N -0.196 119.574 119.914 -0.239 0.000 2.878 234 V HA -0.043 4.077 4.120 0.000 0.000 0.250 234 V C 0.867 176.900 176.094 -0.102 0.000 1.075 234 V CA 1.000 63.246 62.300 -0.090 0.000 1.096 234 V CB -0.418 31.396 31.823 -0.016 0.000 0.724 234 V HN 0.428 nan 8.190 nan 0.000 0.467 235 H N -1.238 117.777 119.070 -0.093 0.000 2.630 235 H HA 0.497 5.053 4.556 0.000 0.000 0.343 235 H C -0.729 174.544 175.328 -0.092 0.000 1.232 235 H CA -0.629 55.353 56.048 -0.109 0.000 1.294 235 H CB 1.125 30.787 29.762 -0.167 0.000 1.746 235 H HN 0.029 nan 8.280 nan 0.000 0.593 236 T N 1.084 115.677 114.554 0.066 0.000 2.902 236 T HA 0.343 4.694 4.350 0.000 0.000 0.283 236 T C -0.254 174.488 174.700 0.070 0.000 1.009 236 T CA -0.458 61.641 62.100 -0.001 0.000 1.051 236 T CB 1.122 69.971 68.868 -0.032 0.000 0.999 236 T HN 0.569 nan 8.240 nan 0.000 0.474 237 T N 2.747 117.312 114.554 0.018 0.000 2.824 237 T HA 0.559 4.909 4.350 0.000 0.000 0.282 237 T C -0.229 174.454 174.700 -0.029 0.000 0.993 237 T CA -0.507 61.607 62.100 0.024 0.000 0.967 237 T CB 0.714 69.605 68.868 0.038 0.000 0.960 237 T HN 0.402 nan 8.240 nan 0.000 0.441 238 I N 3.072 123.623 120.570 -0.032 0.000 2.330 238 I HA 0.410 4.580 4.170 0.000 0.000 0.289 238 I C -0.451 175.636 176.117 -0.050 0.000 1.001 238 I CA -0.898 60.373 61.300 -0.048 0.000 1.193 238 I CB 1.418 39.390 38.000 -0.047 0.000 1.345 238 I HN 0.259 nan 8.210 nan 0.000 0.461 239 V N 6.999 126.876 119.914 -0.062 0.000 2.398 239 V HA 0.387 4.507 4.120 0.000 0.000 0.286 239 V C 0.127 176.169 176.094 -0.088 0.000 1.026 239 V CA -0.800 61.459 62.300 -0.068 0.000 0.868 239 V CB 1.531 33.308 31.823 -0.077 0.000 0.982 239 V HN 0.574 nan 8.190 nan 0.000 0.443 240 K N 4.877 125.225 120.400 -0.087 0.000 2.244 240 K HA 0.650 4.970 4.320 0.000 0.000 0.260 240 K C -1.108 175.413 176.600 -0.133 0.000 0.951 240 K CA -0.563 55.652 56.287 -0.120 0.000 0.826 240 K CB 2.403 34.843 32.500 -0.101 0.000 1.108 240 K HN 0.542 nan 8.250 nan 0.000 0.433 241 I N 3.295 123.728 120.570 -0.228 0.000 2.378 241 I HA 0.360 4.530 4.170 0.000 0.000 0.291 241 I C -0.103 175.840 176.117 -0.290 0.000 0.992 241 I CA -0.737 60.408 61.300 -0.259 0.000 1.154 241 I CB 1.593 39.273 38.000 -0.534 0.000 1.315 241 I HN 0.296 nan 8.210 nan 0.000 0.448 242 R N 4.861 125.269 120.500 -0.153 0.000 2.437 242 R HA 0.644 4.984 4.340 0.000 0.000 0.310 242 R C -1.303 174.895 176.300 -0.170 0.000 0.955 242 R CA -0.687 55.281 56.100 -0.220 0.000 0.851 242 R CB 2.347 32.599 30.300 -0.081 0.000 1.161 242 R HN 0.331 nan 8.270 nan 0.000 0.446 243 V N 4.630 124.336 119.914 -0.347 0.000 2.398 243 V HA 0.373 4.493 4.120 0.000 0.000 0.286 243 V C -0.880 175.043 176.094 -0.286 0.000 1.026 243 V CA -0.722 61.489 62.300 -0.147 0.000 0.868 243 V CB 0.923 32.650 31.823 -0.160 0.000 0.982 243 V HN 0.588 nan 8.190 nan 0.000 0.443 244 Y N 3.040 123.392 120.300 0.088 0.000 2.446 244 Y HA 0.570 5.120 4.550 0.000 0.000 0.338 244 Y C 0.211 176.177 175.900 0.110 0.000 1.055 244 Y CA -0.668 57.471 58.100 0.066 0.000 1.101 244 Y CB 1.444 39.899 38.460 -0.009 0.000 1.221 244 Y HN 0.640 nan 8.280 nan 0.000 0.460 245 H N 3.572 122.676 119.070 0.057 0.000 2.538 245 H HA 0.571 5.127 4.556 0.000 0.000 0.353 245 H C -1.397 173.830 175.328 -0.168 0.000 1.109 245 H CA -0.940 55.016 56.048 -0.154 0.000 1.192 245 H CB 1.690 31.383 29.762 -0.116 0.000 1.555 245 H HN 0.836 nan 8.280 nan 0.000 0.518 246 R N 3.348 123.377 120.500 -0.784 0.000 2.561 246 R HA 0.608 4.948 4.340 0.000 0.000 0.297 246 R C -1.511 174.294 176.300 -0.826 0.000 0.969 246 R CA -0.734 55.010 56.100 -0.593 0.000 0.879 246 R CB 1.550 31.640 30.300 -0.350 0.000 1.178 246 R HN 0.636 nan 8.270 nan 0.000 0.445 247 A N 4.418 126.857 122.820 -0.635 0.000 2.301 247 A HA 0.477 4.797 4.320 0.000 0.000 0.298 247 A C -0.814 176.560 177.584 -0.351 0.000 1.185 247 A CA -0.556 51.143 52.037 -0.564 0.000 0.830 247 A CB 0.619 19.103 19.000 -0.861 0.000 1.112 247 A HN 0.750 nan 8.150 nan 0.000 0.508 248 K N 1.106 121.355 120.400 -0.252 0.000 2.385 248 K HA 0.540 4.860 4.320 0.000 0.000 0.248 248 K C -1.103 175.325 176.600 -0.286 0.000 0.955 248 K CA -1.037 54.996 56.287 -0.423 0.000 0.816 248 K CB 1.442 33.521 32.500 -0.703 0.000 1.250 248 K HN 0.867 nan 8.250 nan 0.000 0.434 249 H N -1.204 117.879 119.070 0.021 0.000 2.794 249 H HA -0.126 4.430 4.556 0.000 0.000 0.334 249 H C -0.713 174.649 175.328 0.057 0.000 1.154 249 H CA -0.349 55.717 56.048 0.030 0.000 1.129 249 H CB -1.622 28.168 29.762 0.047 0.000 1.600 249 H HN 0.140 nan 8.280 nan 0.000 0.410 250 V N 1.268 121.226 119.914 0.075 0.000 2.644 250 V HA 0.335 4.455 4.120 0.000 0.000 0.295 250 V C 0.710 176.755 176.094 -0.082 0.000 1.053 250 V CA -0.155 62.175 62.300 0.049 0.000 0.987 250 V CB 1.961 33.766 31.823 -0.031 0.000 1.006 250 V HN 0.527 nan 8.190 nan 0.000 0.472 251 E N 1.778 121.882 120.200 -0.160 0.000 2.291 251 E HA 0.692 5.042 4.350 0.000 0.000 0.276 251 E C -1.129 175.036 176.600 -0.726 0.000 0.896 251 E CA -0.486 55.602 56.400 -0.520 0.000 0.774 251 E CB 2.137 31.541 29.700 -0.494 0.000 1.227 251 E HN 0.857 nan 8.360 nan 0.000 0.413 252 A N 3.875 126.117 122.820 -0.962 0.000 2.422 252 A HA 0.716 5.036 4.320 0.000 0.000 0.302 252 A C -1.536 175.649 177.584 -0.666 0.000 1.041 252 A CA -0.651 50.962 52.037 -0.706 0.000 0.708 252 A CB 1.204 19.615 19.000 -0.981 0.000 1.257 252 A HN 0.529 nan 8.150 nan 0.000 0.414 253 W N 1.705 123.070 121.300 0.109 0.000 2.781 253 W HA 0.480 5.140 4.660 0.000 0.000 0.345 253 W C -0.284 176.395 176.519 0.266 0.000 1.085 253 W CA -0.900 56.558 57.345 0.188 0.000 1.198 253 W CB 1.072 30.678 29.460 0.243 0.000 1.423 253 W HN 0.565 nan 8.180 nan 0.000 0.532 254 I N 1.666 122.508 120.570 0.453 0.000 7.907 254 I HA -0.215 3.955 4.170 0.000 0.000 0.126 254 I C -2.149 174.127 176.117 0.264 0.000 1.799 254 I CA -0.245 61.240 61.300 0.310 0.000 2.135 254 I CB -2.082 36.079 38.000 0.268 0.000 3.645 254 I HN -0.036 nan 8.210 nan 0.000 0.198 255 P HA 0.293 nan 4.420 nan 0.000 0.271 255 P C -0.082 177.231 177.300 0.022 0.000 1.216 255 P CA 0.049 63.239 63.100 0.150 0.000 0.776 255 P CB 1.009 32.790 31.700 0.134 0.000 0.881 256 R N 1.564 122.027 120.500 -0.063 0.000 2.960 256 R HA 0.811 5.151 4.340 0.000 0.000 0.249 256 R C -0.312 175.919 176.300 -0.115 0.000 1.192 256 R CA -1.277 54.760 56.100 -0.106 0.000 1.035 256 R CB 0.509 30.695 30.300 -0.189 0.000 1.234 256 R HN 0.367 nan 8.270 nan 0.000 0.493 257 A N 1.577 124.327 122.820 -0.118 0.000 2.440 257 A HA 0.381 4.701 4.320 0.000 0.000 0.251 257 A C -1.956 175.573 177.584 -0.091 0.000 1.089 257 A CA -1.108 50.870 52.037 -0.097 0.000 0.779 257 A CB -0.538 18.406 19.000 -0.094 0.000 1.022 257 A HN 0.454 nan 8.150 nan 0.000 0.492 258 P HA 0.106 nan 4.420 nan 0.000 0.269 258 P C -0.009 177.260 177.300 -0.051 0.000 1.217 258 P CA -0.180 62.890 63.100 -0.050 0.000 0.783 258 P CB 0.386 32.060 31.700 -0.044 0.000 0.898 259 R N 1.137 121.618 120.500 -0.032 0.000 2.390 259 R HA 0.396 4.736 4.340 0.000 0.000 0.291 259 R C 0.578 176.797 176.300 -0.136 0.000 1.070 259 R CA 0.010 56.050 56.100 -0.099 0.000 1.014 259 R CB 0.586 30.781 30.300 -0.175 0.000 1.007 259 R HN 0.570 nan 8.270 nan 0.000 0.466 260 A N 5.796 128.516 122.820 -0.168 0.000 1.944 260 A HA 0.232 4.552 4.320 0.000 0.000 0.207 260 A C 0.581 178.061 177.584 -0.174 0.000 1.265 260 A CA 0.084 52.030 52.037 -0.151 0.000 0.712 260 A CB 0.183 19.095 19.000 -0.146 0.000 0.915 260 A HN 0.515 nan 8.150 nan 0.000 0.470 261 L N 0.816 121.902 121.223 -0.229 0.000 2.421 261 L HA 0.333 4.673 4.340 0.000 0.000 0.263 261 L C -2.359 174.384 176.870 -0.211 0.000 1.122 261 L CA -2.011 52.715 54.840 -0.190 0.000 0.804 261 L CB -0.026 41.903 42.059 -0.215 0.000 1.150 261 L HN 0.057 nan 8.230 nan 0.000 0.457 262 P HA 0.049 nan 4.420 nan 0.000 0.269 262 P C -1.086 176.181 177.300 -0.056 0.000 1.215 262 P CA 0.162 63.219 63.100 -0.071 0.000 0.780 262 P CB 0.287 32.000 31.700 0.022 0.000 0.898 263 Y N -0.222 120.121 120.300 0.071 0.000 2.354 263 Y HA 0.262 4.812 4.550 0.000 0.000 0.322 263 Y C 1.595 177.535 175.900 0.067 0.000 1.253 263 Y CA -0.031 58.114 58.100 0.077 0.000 1.272 263 Y CB 1.011 39.505 38.460 0.057 0.000 1.255 263 Y HN 0.153 nan 8.280 nan 0.000 0.500 264 V N -2.474 117.594 119.914 0.255 0.000 3.408 264 V HA 0.394 4.514 4.120 0.000 0.000 0.263 264 V C -0.049 176.109 176.094 0.107 0.000 1.503 264 V CA 0.550 62.939 62.300 0.147 0.000 1.046 264 V CB 0.646 32.535 31.823 0.110 0.000 0.851 264 V HN 0.533 nan 8.190 nan 0.000 0.435 265 S N -0.423 115.342 115.700 0.109 0.000 2.556 265 S HA 0.702 5.172 4.470 0.000 0.000 0.271 265 S C -0.854 173.757 174.600 0.020 0.000 1.135 265 S CA -0.688 57.547 58.200 0.058 0.000 0.858 265 S CB 1.758 64.993 63.200 0.057 0.000 1.114 265 S HN 0.369 nan 8.310 nan 0.000 0.468 266 I N 2.829 123.393 120.570 -0.010 0.000 2.556 266 I HA 0.321 4.491 4.170 0.000 0.000 0.284 266 I C 1.557 177.638 176.117 -0.061 0.000 1.114 266 I CA 0.903 62.170 61.300 -0.055 0.000 1.418 266 I CB 0.510 38.479 38.000 -0.051 0.000 1.394 266 I HN 1.078 nan 8.210 nan 0.000 0.552 267 G N 5.159 113.899 108.800 -0.101 0.000 2.203 267 G HA2 -0.282 3.678 3.960 0.000 0.000 0.263 267 G HA3 -0.282 3.678 3.960 0.000 0.000 0.263 267 G C 0.189 175.051 174.900 -0.064 0.000 1.012 267 G CA -0.016 45.020 45.100 -0.107 0.000 0.749 267 G HN 0.678 nan 8.290 nan 0.000 0.512 268 R N -1.035 119.461 120.500 -0.007 0.000 2.686 268 R HA 0.548 4.888 4.340 0.000 0.000 0.283 268 R C 1.255 177.639 176.300 0.139 0.000 0.978 268 R CA -0.144 55.985 56.100 0.049 0.000 0.897 268 R CB 1.172 31.511 30.300 0.064 0.000 1.192 268 R HN 0.254 nan 8.270 nan 0.000 0.457 269 T N -2.036 112.625 114.554 0.180 0.000 3.148 269 T HA 0.037 4.387 4.350 0.000 0.000 0.253 269 T C 0.571 175.446 174.700 0.291 0.000 1.134 269 T CA -0.257 62.011 62.100 0.279 0.000 1.051 269 T CB -0.259 68.787 68.868 0.298 0.000 0.959 269 T HN 0.337 nan 8.240 nan 0.000 0.525 270 N N 3.009 121.830 118.700 0.202 0.000 2.294 270 N HA 0.124 4.864 4.740 0.000 0.000 0.248 270 N C -0.612 175.013 175.510 0.192 0.000 1.242 270 N CA 0.395 53.515 53.050 0.115 0.000 0.848 270 N CB 0.104 38.624 38.487 0.054 0.000 1.084 270 N HN 0.706 nan 8.380 nan 0.000 0.457 271 Y N -1.490 118.847 120.300 0.062 0.000 2.553 271 Y HA 0.598 5.149 4.550 0.000 0.000 0.347 271 Y C -2.728 173.190 175.900 0.030 0.000 1.019 271 Y CA -2.690 55.431 58.100 0.035 0.000 1.032 271 Y CB 0.359 38.822 38.460 0.004 0.000 1.284 271 Y HN 0.335 nan 8.280 nan 0.000 0.466 272 P HA 0.111 nan 4.420 nan 0.000 0.264 272 P C 0.088 177.460 177.300 0.120 0.000 1.193 272 P CA -0.141 63.017 63.100 0.097 0.000 0.763 272 P CB 1.142 32.900 31.700 0.096 0.000 0.810 273 R N 2.210 122.725 120.500 0.026 0.000 2.276 273 R HA -0.030 4.310 4.340 0.000 0.000 0.203 273 R C 0.686 177.021 176.300 0.058 0.000 1.017 273 R CA 0.880 56.999 56.100 0.031 0.000 1.010 273 R CB -0.414 29.870 30.300 -0.026 0.000 0.900 273 R HN 0.600 nan 8.270 nan 0.000 0.469 274 D N -1.667 118.766 120.400 0.054 0.000 2.369 274 D HA 0.032 4.672 4.640 0.000 0.000 0.211 274 D C -0.067 176.263 176.300 0.050 0.000 1.077 274 D CA -0.086 53.940 54.000 0.044 0.000 0.842 274 D CB 0.135 40.953 40.800 0.030 0.000 0.947 274 D HN -0.310 nan 8.370 nan 0.000 0.509 275 S N 0.513 116.257 115.700 0.073 0.000 2.400 275 S HA 0.219 4.689 4.470 0.000 0.000 0.295 275 S C 0.706 175.337 174.600 0.051 0.000 1.113 275 S CA -0.520 57.715 58.200 0.058 0.000 1.064 275 S CB 0.492 63.734 63.200 0.070 0.000 0.990 275 S HN 0.042 nan 8.310 nan 0.000 0.502 276 K N 1.496 121.912 120.400 0.028 0.000 2.481 276 K HA 0.100 4.420 4.320 0.000 0.000 0.210 276 K C 0.533 177.133 176.600 -0.000 0.000 1.161 276 K CA 0.162 56.460 56.287 0.018 0.000 1.023 276 K CB 0.940 33.453 32.500 0.021 0.000 0.971 276 K HN 0.557 nan 8.250 nan 0.000 0.577 277 T N 0.567 115.119 114.554 -0.004 0.000 3.141 277 T HA 0.337 4.687 4.350 0.000 0.000 0.377 277 T C 0.724 175.413 174.700 -0.018 0.000 1.258 277 T CA -0.547 61.547 62.100 -0.011 0.000 1.263 277 T CB 0.087 68.951 68.868 -0.006 0.000 1.066 277 T HN -0.197 nan 8.240 nan 0.000 0.546 278 I N 2.775 123.327 120.570 -0.030 0.000 2.867 278 I HA 0.188 4.358 4.170 0.000 0.000 0.265 278 I C 0.953 177.051 176.117 -0.032 0.000 1.162 278 I CA 0.455 61.732 61.300 -0.038 0.000 1.471 278 I CB -0.092 37.872 38.000 -0.061 0.000 1.123 278 I HN 0.400 nan 8.210 nan 0.000 0.440 279 V N 2.663 122.559 119.914 -0.030 0.000 2.498 279 V HA 0.134 4.254 4.120 0.000 0.000 0.279 279 V C 0.717 176.801 176.094 -0.018 0.000 1.048 279 V CA -0.790 61.495 62.300 -0.025 0.000 0.967 279 V CB 1.186 32.993 31.823 -0.026 0.000 0.988 279 V HN 0.182 nan 8.190 nan 0.000 0.473 280 K N 3.626 124.017 120.400 -0.015 0.000 2.382 280 K HA 0.245 4.565 4.320 0.000 0.000 0.275 280 K C -0.269 176.324 176.600 -0.011 0.000 1.009 280 K CA -0.412 55.868 56.287 -0.011 0.000 0.970 280 K CB 0.459 32.955 32.500 -0.008 0.000 0.934 280 K HN 0.459 nan 8.250 nan 0.000 0.479 281 K N 3.143 123.537 120.400 -0.010 0.000 2.208 281 K HA 0.395 4.715 4.320 0.000 0.000 0.247 281 K C 0.340 176.933 176.600 -0.012 0.000 0.953 281 K CA -0.592 55.688 56.287 -0.012 0.000 0.837 281 K CB 1.737 34.230 32.500 -0.011 0.000 1.131 281 K HN 0.561 nan 8.250 nan 0.000 0.431 282 R N -0.372 120.119 120.500 -0.015 0.000 2.745 282 R HA 0.421 4.761 4.340 0.000 0.000 0.214 282 R C 0.985 177.273 176.300 -0.019 0.000 1.456 282 R CA -0.274 55.815 56.100 -0.018 0.000 0.974 282 R CB 0.162 30.447 30.300 -0.027 0.000 2.210 282 R HN 0.765 nan 8.270 nan 0.000 0.520 283 T N -2.839 111.700 114.554 -0.024 0.000 3.177 283 T HA 0.154 4.504 4.350 0.000 0.000 0.262 283 T C 0.346 175.028 174.700 -0.030 0.000 0.959 283 T CA -0.187 61.899 62.100 -0.023 0.000 0.996 283 T CB 0.157 69.013 68.868 -0.021 0.000 1.185 283 T HN 0.217 nan 8.240 nan 0.000 0.486 284 N N 0.475 119.150 118.700 -0.041 0.000 2.296 284 N HA 0.451 5.192 4.740 0.000 0.000 0.294 284 N C 0.066 175.536 175.510 -0.067 0.000 1.033 284 N CA -0.708 52.310 53.050 -0.053 0.000 0.839 284 N CB 2.180 40.630 38.487 -0.062 0.000 1.395 284 N HN 0.186 nan 8.380 nan 0.000 0.479 285 I N 2.313 122.845 120.570 -0.064 0.000 2.916 285 I HA -0.099 4.071 4.170 0.000 0.000 0.267 285 I C 0.859 176.912 176.117 -0.108 0.000 1.263 285 I CA 1.077 62.336 61.300 -0.068 0.000 1.471 285 I CB 0.315 38.285 38.000 -0.050 0.000 1.089 285 I HN 0.413 nan 8.210 nan 0.000 0.468 286 K N 0.166 120.484 120.400 -0.136 0.000 2.379 286 K HA 0.052 4.372 4.320 0.000 0.000 0.194 286 K C 0.783 177.151 176.600 -0.386 0.000 1.031 286 K CA 0.359 56.515 56.287 -0.218 0.000 1.037 286 K CB 0.063 32.465 32.500 -0.163 0.000 0.824 286 K HN 0.390 nan 8.250 nan 0.000 0.516 287 T N -1.268 113.115 114.554 -0.286 0.000 2.860 287 T HA 0.165 4.515 4.350 0.000 0.000 0.299 287 T C 0.092 174.579 174.700 -0.356 0.000 1.045 287 T CA -0.445 61.474 62.100 -0.302 0.000 1.071 287 T CB 0.464 69.257 68.868 -0.126 0.000 0.985 287 T HN -0.097 nan 8.240 nan 0.000 0.537 288 Y N 0.000 120.297 120.300 -0.006 0.000 2.660 288 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 288 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 288 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 288 Y HN 0.000 nan 8.280 nan 0.000 0.758