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 1ruf_1_1 DATA FIRST_RESID 17 DATA SEQUENCE TVASISSGPK HTQKVPILTA NETGATMPVL PSDSIETRTT YMHFNGSETD DATA SEQUENCE VECFLGRAAC VHVTEIQNKD ATGIDNHREA KLFNDWKINL SSLVQLRKKL DATA SEQUENCE ELFTYVRFDS EYTILATASQ PDSANYSSNL VVQAMYVPPG APNPKEWDDY DATA SEQUENCE TWQSASNPSV FFKVGDTSRF SVPYVGLASA YNCFYDGYSH DDAETQYGIT DATA SEQUENCE VLAHMGSMAF RIVNEHDEHK TLVKIRVYHR AKHVEAWIPR APRALPYTSI DATA SEQUENCE GRTNYPKNTE PVIKKRKGDI KSY 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 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.805 174.700 0.175 0.000 1.109 17 T CA 0.000 62.138 62.100 0.063 0.000 1.349 17 T CB 0.000 68.893 68.868 0.042 0.000 0.612 18 V N -1.052 118.862 119.914 0.000 0.000 0.000 18 V HA 0.826 4.946 4.120 0.000 0.000 0.000 18 V C 0.595 176.696 176.094 0.012 0.000 0.000 18 V CA -0.075 nan 62.300 nan 0.000 0.000 18 V CB 0.483 32.320 31.823 0.024 0.000 0.000 18 V HN 1.295 nan 8.190 nan 0.000 0.000 19 A N 0.171 122.966 122.820 -0.042 0.000 2.030 19 A HA 0.645 4.965 4.320 0.000 0.000 0.215 19 A C 1.074 178.626 177.584 -0.055 0.000 1.164 19 A CA 1.638 53.654 52.037 -0.035 0.000 0.697 19 A CB -0.224 18.757 19.000 -0.032 0.000 0.827 19 A HN 2.663 nan 8.150 nan 0.000 0.457 20 S N -0.566 115.075 115.700 -0.097 0.000 2.533 20 S HA 0.622 5.092 4.470 0.000 0.000 0.271 20 S C -0.419 174.115 174.600 -0.110 0.000 1.143 20 S CA -0.574 57.576 58.200 -0.084 0.000 0.891 20 S CB 0.968 64.121 63.200 -0.077 0.000 1.105 20 S HN 0.795 nan 8.310 nan 0.000 0.468 21 I N -0.034 120.492 120.570 -0.073 0.000 3.062 21 I HA 0.674 4.844 4.170 0.000 0.000 0.318 21 I C 0.135 176.215 176.117 -0.061 0.000 1.026 21 I CA -0.751 60.507 61.300 -0.069 0.000 1.096 21 I CB 1.539 39.518 38.000 -0.036 0.000 1.348 21 I HN 0.618 nan 8.210 nan 0.000 0.543 22 S N 1.538 117.207 115.700 -0.051 0.000 2.523 22 S HA 0.376 4.846 4.470 0.000 0.000 0.275 22 S C -0.279 174.306 174.600 -0.026 0.000 1.281 22 S CA -0.277 57.899 58.200 -0.040 0.000 1.050 22 S CB 0.141 63.322 63.200 -0.031 0.000 0.937 22 S HN 0.755 nan 8.310 nan 0.000 0.492 23 S N 3.060 118.747 115.700 -0.022 0.000 2.546 23 S HA 0.839 5.309 4.470 0.000 0.000 0.274 23 S C -0.058 174.536 174.600 -0.010 0.000 1.121 23 S CA -0.253 57.939 58.200 -0.013 0.000 0.887 23 S CB 1.451 64.643 63.200 -0.014 0.000 1.094 23 S HN 0.811 nan 8.310 nan 0.000 0.474 24 G N 1.714 110.512 108.800 -0.004 0.000 3.119 24 G HA2 0.758 4.718 3.960 0.000 0.000 0.206 24 G HA3 0.758 4.718 3.960 0.000 0.000 0.206 24 G C -3.053 171.849 174.900 0.003 0.000 1.313 24 G CA -1.671 43.428 45.100 -0.002 0.000 1.010 24 G HN 0.621 nan 8.290 nan 0.000 0.578 25 P HA 0.265 nan 4.420 nan 0.000 0.268 25 P C -0.722 176.591 177.300 0.022 0.000 1.208 25 P CA 0.163 63.270 63.100 0.012 0.000 0.777 25 P CB 0.648 32.359 31.700 0.018 0.000 0.875 26 K N 0.789 121.206 120.400 0.029 0.000 2.427 26 K HA 0.389 4.709 4.320 0.000 0.000 0.252 26 K C -1.229 175.425 176.600 0.091 0.000 0.931 26 K CA -0.582 55.733 56.287 0.046 0.000 0.793 26 K CB 1.171 33.685 32.500 0.023 0.000 1.211 26 K HN 0.583 nan 8.250 nan 0.000 0.426 27 H N 2.274 121.343 119.070 -0.003 0.000 2.562 27 H HA 0.253 4.809 4.556 0.000 0.000 0.230 27 H C -1.250 174.077 175.328 -0.002 0.000 1.415 27 H CA -0.426 55.621 56.048 -0.002 0.000 1.454 27 H CB 0.496 30.257 29.762 -0.002 0.000 1.716 27 H HN 0.634 nan 8.280 nan 0.000 0.538 28 T N -0.294 114.371 114.554 0.185 0.000 2.919 28 T HA 0.113 4.463 4.350 0.000 0.000 0.282 28 T C 0.746 175.504 174.700 0.097 0.000 1.020 28 T CA -0.907 61.259 62.100 0.111 0.000 0.994 28 T CB 2.213 71.115 68.868 0.056 0.000 1.180 28 T HN 0.416 nan 8.240 nan 0.000 0.566 29 Q N -0.625 119.209 119.800 0.057 0.000 2.247 29 Q HA 0.289 4.629 4.340 0.000 0.000 0.211 29 Q C 0.088 176.104 176.000 0.027 0.000 0.861 29 Q CA 0.303 56.130 55.803 0.040 0.000 0.949 29 Q CB 0.335 29.089 28.738 0.025 0.000 1.115 29 Q HN 0.427 nan 8.270 nan 0.000 0.507 30 K N 0.566 120.983 120.400 0.027 0.000 2.414 30 K HA 0.325 4.645 4.320 0.000 0.000 0.251 30 K C -1.473 175.137 176.600 0.017 0.000 1.037 30 K CA -0.376 55.922 56.287 0.018 0.000 0.980 30 K CB 1.140 33.650 32.500 0.016 0.000 1.280 30 K HN -0.085 nan 8.250 nan 0.000 0.451 31 V N 6.605 126.527 119.914 0.013 0.000 2.288 31 V HA 0.157 4.277 4.120 0.000 0.000 0.266 31 V C -1.175 174.923 176.094 0.006 0.000 1.048 31 V CA -1.235 61.070 62.300 0.009 0.000 0.842 31 V CB 0.888 32.715 31.823 0.008 0.000 1.064 31 V HN 0.722 nan 8.190 nan 0.000 0.472 32 P HA -0.070 nan 4.420 nan 0.000 0.230 32 P C 1.163 178.464 177.300 0.001 0.000 1.158 32 P CA 0.875 63.977 63.100 0.003 0.000 0.769 32 P CB 0.318 32.020 31.700 0.003 0.000 0.807 33 I N -4.522 116.048 120.570 0.000 0.000 3.793 33 I HA 0.208 4.379 4.170 0.000 0.000 0.315 33 I C 0.486 176.602 176.117 -0.001 0.000 1.275 33 I CA -0.092 61.207 61.300 -0.001 0.000 1.214 33 I CB -0.244 37.754 38.000 -0.004 0.000 1.018 33 I HN -0.263 nan 8.210 nan 0.000 0.439 34 L N 1.824 123.047 121.223 0.000 0.000 2.257 34 L HA 0.459 4.799 4.340 0.000 0.000 0.290 34 L C 0.170 177.041 176.870 0.002 0.000 1.044 34 L CA -0.029 54.812 54.840 0.001 0.000 0.810 34 L CB 1.500 43.559 42.059 0.001 0.000 1.193 34 L HN 0.204 nan 8.230 nan 0.000 0.425 35 T N 2.117 116.672 114.554 0.001 0.000 2.693 35 T HA 0.775 5.125 4.350 0.000 0.000 0.278 35 T C -1.299 173.403 174.700 0.002 0.000 0.994 35 T CA -0.347 61.754 62.100 0.002 0.000 1.033 35 T CB 1.837 70.707 68.868 0.002 0.000 1.342 35 T HN 0.523 nan 8.240 nan 0.000 0.538 36 A N 2.252 125.073 122.820 0.003 0.000 2.586 36 A HA 0.489 4.809 4.320 0.000 0.000 0.320 36 A C 0.417 178.002 177.584 0.002 0.000 1.281 36 A CA -0.564 51.474 52.037 0.002 0.000 0.775 36 A CB -0.086 18.916 19.000 0.003 0.000 1.122 36 A HN 0.719 nan 8.150 nan 0.000 0.470 37 N N 1.223 119.924 118.700 0.002 0.000 2.585 37 N HA -0.112 4.628 4.740 0.000 0.000 0.188 37 N C 1.195 176.706 175.510 0.002 0.000 1.102 37 N CA 0.968 54.019 53.050 0.001 0.000 0.920 37 N CB 0.242 38.729 38.487 -0.000 0.000 0.963 37 N HN 0.712 nan 8.380 nan 0.000 0.447 38 E N -0.769 119.432 120.200 0.002 0.000 2.338 38 E HA -0.091 4.259 4.350 0.000 0.000 0.197 38 E C 1.688 178.290 176.600 0.004 0.000 1.007 38 E CA 0.937 57.339 56.400 0.002 0.000 0.849 38 E CB -1.172 28.529 29.700 0.002 0.000 0.774 38 E HN 0.538 nan 8.360 nan 0.000 0.506 39 T N -2.586 111.970 114.554 0.004 0.000 3.023 39 T HA 0.186 4.537 4.350 0.000 0.000 0.266 39 T C 1.671 176.375 174.700 0.007 0.000 1.093 39 T CA 1.061 63.164 62.100 0.006 0.000 1.129 39 T CB -0.101 68.771 68.868 0.006 0.000 0.899 39 T HN 0.334 nan 8.240 nan 0.000 0.491 40 G N 0.933 109.736 108.800 0.006 0.000 2.176 40 G HA2 0.054 4.014 3.960 0.000 0.000 0.232 40 G HA3 0.054 4.014 3.960 0.000 0.000 0.232 40 G C 0.211 175.115 174.900 0.008 0.000 0.986 40 G CA -0.094 45.010 45.100 0.007 0.000 0.643 40 G HN 1.142 nan 8.290 nan 0.000 0.522 41 A N -0.140 122.685 122.820 0.007 0.000 2.279 41 A HA 0.804 5.124 4.320 0.000 0.000 0.303 41 A C 0.392 177.980 177.584 0.006 0.000 1.108 41 A CA 0.589 52.631 52.037 0.008 0.000 0.830 41 A CB 0.848 19.853 19.000 0.008 0.000 1.106 41 A HN 0.724 nan 8.150 nan 0.000 0.493 42 T N 2.643 117.201 114.554 0.007 0.000 2.947 42 T HA 0.350 4.700 4.350 0.000 0.000 0.337 42 T C -0.024 174.679 174.700 0.005 0.000 1.139 42 T CA -0.075 62.028 62.100 0.005 0.000 0.992 42 T CB -0.079 68.791 68.868 0.004 0.000 1.043 42 T HN 0.568 nan 8.240 nan 0.000 0.498 43 M N 5.840 125.443 119.600 0.004 0.000 2.260 43 M HA 0.150 4.630 4.480 0.000 0.000 0.348 43 M C -1.544 174.758 176.300 0.003 0.000 1.342 43 M CA -1.653 53.650 55.300 0.004 0.000 1.040 43 M CB 0.408 33.010 32.600 0.004 0.000 1.810 43 M HN 0.208 nan 8.290 nan 0.000 0.453 44 P HA 0.069 nan 4.420 nan 0.000 0.231 44 P C -0.938 176.363 177.300 0.001 0.000 1.756 44 P CA -0.024 63.078 63.100 0.003 0.000 0.990 44 P CB -0.568 31.135 31.700 0.005 0.000 1.973 45 V N 2.974 122.888 119.914 -0.000 0.000 2.649 45 V HA 0.208 4.328 4.120 0.000 0.000 0.292 45 V C 0.890 176.982 176.094 -0.005 0.000 1.055 45 V CA -0.172 62.126 62.300 -0.002 0.000 1.023 45 V CB 1.160 32.981 31.823 -0.003 0.000 0.992 45 V HN 0.250 nan 8.190 nan 0.000 0.480 46 L N 4.782 126.002 121.223 -0.006 0.000 2.323 46 L HA 0.454 4.794 4.340 0.000 0.000 0.265 46 L C -1.724 175.139 176.870 -0.013 0.000 1.012 46 L CA -1.783 53.051 54.840 -0.010 0.000 0.820 46 L CB 1.834 43.887 42.059 -0.010 0.000 1.334 46 L HN 0.312 nan 8.230 nan 0.000 0.427 47 P HA -0.177 nan 4.420 nan 0.000 0.217 47 P C 1.160 178.449 177.300 -0.018 0.000 1.151 47 P CA 1.344 64.433 63.100 -0.018 0.000 0.849 47 P CB 0.127 31.813 31.700 -0.023 0.000 0.787 48 S N -2.150 113.539 115.700 -0.018 0.000 2.786 48 S HA 0.005 4.475 4.470 0.000 0.000 0.223 48 S C 0.981 175.574 174.600 -0.012 0.000 0.956 48 S CA 0.348 58.538 58.200 -0.017 0.000 0.961 48 S CB -0.709 62.479 63.200 -0.020 0.000 0.784 48 S HN 0.108 nan 8.310 nan 0.000 0.519 49 D N 1.125 121.519 120.400 -0.010 0.000 2.423 49 D HA 0.117 4.757 4.640 0.000 0.000 0.208 49 D C 1.429 177.725 176.300 -0.007 0.000 1.068 49 D CA 0.874 54.870 54.000 -0.006 0.000 0.860 49 D CB 0.704 41.501 40.800 -0.005 0.000 0.992 49 D HN 0.636 nan 8.370 nan 0.000 0.504 50 S N -0.467 115.227 115.700 -0.010 0.000 2.744 50 S HA 0.211 4.681 4.470 0.000 0.000 0.265 50 S C 0.578 175.170 174.600 -0.013 0.000 1.065 50 S CA -0.569 57.624 58.200 -0.011 0.000 1.191 50 S CB 0.265 63.458 63.200 -0.011 0.000 1.150 50 S HN 0.248 nan 8.310 nan 0.000 0.646 51 I N -1.550 119.011 120.570 -0.014 0.000 3.239 51 I HA 0.671 4.841 4.170 0.000 0.000 0.314 51 I C -1.133 174.975 176.117 -0.015 0.000 1.126 51 I CA -1.208 60.083 61.300 -0.015 0.000 0.973 51 I CB 1.683 39.673 38.000 -0.017 0.000 1.252 51 I HN -0.193 nan 8.210 nan 0.000 0.463 52 E N 2.349 122.540 120.200 -0.015 0.000 2.194 52 E HA 0.322 4.672 4.350 0.000 0.000 0.284 52 E C -0.647 175.941 176.600 -0.019 0.000 1.035 52 E CA -0.369 56.022 56.400 -0.015 0.000 0.836 52 E CB 1.417 31.110 29.700 -0.012 0.000 1.070 52 E HN 0.729 nan 8.360 nan 0.000 0.401 53 T N 0.858 115.398 114.554 -0.023 0.000 2.938 53 T HA 0.668 5.018 4.350 0.000 0.000 0.285 53 T C 0.025 174.703 174.700 -0.036 0.000 1.028 53 T CA -1.143 60.938 62.100 -0.032 0.000 1.005 53 T CB 1.545 70.391 68.868 -0.037 0.000 1.157 53 T HN 0.542 nan 8.240 nan 0.000 0.550 54 R N -0.697 119.774 120.500 -0.048 0.000 2.854 54 R HA 0.675 5.015 4.340 0.000 0.000 0.271 54 R C -0.911 175.334 176.300 -0.093 0.000 0.996 54 R CA -0.820 55.247 56.100 -0.056 0.000 0.961 54 R CB 0.737 31.009 30.300 -0.047 0.000 1.182 54 R HN 0.539 nan 8.270 nan 0.000 0.479 55 T N 1.869 116.351 114.554 -0.120 0.000 2.919 55 T HA 0.299 4.649 4.350 0.000 0.000 0.302 55 T C -0.187 174.328 174.700 -0.308 0.000 1.031 55 T CA 0.131 62.094 62.100 -0.229 0.000 1.127 55 T CB 0.790 69.507 68.868 -0.252 0.000 0.952 55 T HN 0.748 nan 8.240 nan 0.000 0.540 56 T N 0.194 114.492 114.554 -0.427 0.000 2.923 56 T HA 0.607 4.957 4.350 0.000 0.000 0.311 56 T C -1.443 172.915 174.700 -0.569 0.000 1.183 56 T CA -0.921 60.944 62.100 -0.392 0.000 1.020 56 T CB 0.824 69.613 68.868 -0.132 0.000 1.165 56 T HN 0.370 nan 8.240 nan 0.000 0.482 57 Y N 1.220 121.467 120.300 -0.087 0.000 2.453 57 Y HA 0.537 5.087 4.550 0.000 0.000 0.326 57 Y C 1.856 177.538 175.900 -0.363 0.000 1.186 57 Y CA -1.737 56.190 58.100 -0.287 0.000 1.200 57 Y CB 1.173 39.346 38.460 -0.477 0.000 1.247 57 Y HN 0.491 nan 8.280 nan 0.000 0.482 58 M N -0.095 119.446 119.600 -0.098 0.000 2.193 58 M HA -0.100 4.380 4.480 0.000 0.000 0.265 58 M C 0.243 176.595 176.300 0.087 0.000 1.071 58 M CA 1.425 56.735 55.300 0.015 0.000 1.140 58 M CB -0.763 31.883 32.600 0.077 0.000 1.369 58 M HN 0.993 nan 8.290 nan 0.000 0.423 59 H N -2.263 116.914 119.070 0.178 0.000 2.861 59 H HA -0.197 4.359 4.556 0.000 0.000 0.289 59 H C -0.664 174.816 175.328 0.255 0.000 1.176 59 H CA 0.737 56.883 56.048 0.163 0.000 1.146 59 H CB -1.850 27.997 29.762 0.143 0.000 1.330 59 H HN 0.353 nan 8.280 nan 0.000 0.379 60 F N -0.709 119.296 119.950 0.093 0.000 2.665 60 F HA 0.355 4.882 4.527 0.000 0.000 0.308 60 F C -0.355 175.467 175.800 0.036 0.000 1.112 60 F CA -0.801 57.239 58.000 0.066 0.000 0.972 60 F CB 1.250 40.291 39.000 0.068 0.000 1.295 60 F HN -0.048 nan 8.300 nan 0.000 0.440 61 N N 1.325 119.770 118.700 -0.424 0.000 2.257 61 N HA 0.296 5.036 4.740 0.000 0.000 0.200 61 N C 0.626 175.968 175.510 -0.280 0.000 1.163 61 N CA 0.272 53.176 53.050 -0.243 0.000 0.891 61 N CB 1.078 39.444 38.487 -0.200 0.000 1.067 61 N HN 0.956 nan 8.380 nan 0.000 0.497 62 G N 0.764 109.191 108.800 -0.622 0.000 2.149 62 G HA2 -0.277 3.683 3.960 0.000 0.000 0.235 62 G HA3 -0.277 3.683 3.960 0.000 0.000 0.235 62 G C 0.841 175.634 174.900 -0.178 0.000 1.018 62 G CA 0.445 45.414 45.100 -0.217 0.000 0.728 62 G HN 0.237 nan 8.290 nan 0.000 0.508 63 S N -0.412 115.135 115.700 -0.256 0.000 2.370 63 S HA -0.108 4.362 4.470 0.000 0.000 0.226 63 S C 1.821 176.377 174.600 -0.074 0.000 1.033 63 S CA 1.763 59.873 58.200 -0.150 0.000 1.011 63 S CB -0.075 63.024 63.200 -0.168 0.000 0.852 63 S HN 0.769 nan 8.310 nan 0.000 0.457 64 E N 0.508 120.670 120.200 -0.063 0.000 2.437 64 E HA 0.009 4.359 4.350 0.000 0.000 0.189 64 E C 0.479 177.118 176.600 0.064 0.000 1.054 64 E CA 0.600 57.009 56.400 0.015 0.000 0.874 64 E CB 0.105 29.824 29.700 0.032 0.000 1.011 64 E HN 0.583 nan 8.360 nan 0.000 0.474 65 T N -2.707 111.871 114.554 0.039 0.000 3.043 65 T HA 0.092 4.442 4.350 0.000 0.000 0.272 65 T C 0.403 175.111 174.700 0.013 0.000 0.990 65 T CA -0.581 61.537 62.100 0.029 0.000 0.897 65 T CB 0.247 69.127 68.868 0.020 0.000 1.111 65 T HN -0.009 nan 8.240 nan 0.000 0.529 66 D N 2.467 122.878 120.400 0.019 0.000 2.443 66 D HA 0.000 4.640 4.640 0.000 0.000 0.239 66 D C 1.878 178.206 176.300 0.046 0.000 1.136 66 D CA 0.230 54.236 54.000 0.009 0.000 0.879 66 D CB 1.964 42.761 40.800 -0.005 0.000 1.195 66 D HN 0.144 nan 8.370 nan 0.000 0.443 67 V N 1.864 121.789 119.914 0.019 0.000 2.720 67 V HA -0.187 3.933 4.120 0.000 0.000 0.256 67 V C 1.935 178.068 176.094 0.066 0.000 1.082 67 V CA 1.956 64.296 62.300 0.066 0.000 1.101 67 V CB -0.540 31.223 31.823 -0.100 0.000 0.693 67 V HN 0.595 nan 8.190 nan 0.000 0.479 68 E N -0.151 120.058 120.200 0.015 0.000 2.150 68 E HA -0.185 4.165 4.350 0.000 0.000 0.193 68 E C 2.060 178.671 176.600 0.018 0.000 0.985 68 E CA 1.751 58.152 56.400 0.002 0.000 0.814 68 E CB -0.583 29.115 29.700 -0.004 0.000 0.752 68 E HN 0.711 nan 8.360 nan 0.000 0.466 69 C N -0.556 118.775 119.300 0.052 0.000 2.486 69 C HA 0.024 4.484 4.460 0.000 0.000 0.279 69 C C 2.366 177.424 174.990 0.113 0.000 1.302 69 C CA 0.547 59.601 59.018 0.059 0.000 1.720 69 C CB -1.425 26.354 27.740 0.064 0.000 2.030 69 C HN 0.635 nan 8.230 nan 0.000 0.490 70 F N 1.336 121.290 119.950 0.007 0.000 2.134 70 F HA 0.049 4.576 4.527 0.000 0.000 0.299 70 F C 1.760 177.576 175.800 0.027 0.000 1.097 70 F CA 1.745 59.769 58.000 0.039 0.000 1.264 70 F CB -0.209 38.845 39.000 0.090 0.000 1.001 70 F HN 0.141 nan 8.300 nan 0.000 0.479 71 L N -0.873 120.351 121.223 0.001 0.000 2.640 71 L HA 0.248 4.588 4.340 0.000 0.000 0.230 71 L C 1.957 178.727 176.870 -0.167 0.000 1.123 71 L CA 0.501 55.258 54.840 -0.138 0.000 0.900 71 L CB -0.501 41.507 42.059 -0.086 0.000 1.146 71 L HN 0.198 nan 8.230 nan 0.000 0.484 72 G N 1.137 109.868 108.800 -0.114 0.000 3.327 72 G HA2 0.088 4.048 3.960 0.000 0.000 0.240 72 G HA3 0.088 4.048 3.960 0.000 0.000 0.240 72 G C 0.543 175.363 174.900 -0.132 0.000 1.222 72 G CA -0.388 44.629 45.100 -0.138 0.000 0.871 72 G HN 0.301 nan 8.290 nan 0.000 0.525 73 R N -0.770 119.655 120.500 -0.124 0.000 2.732 73 R HA 0.765 5.105 4.340 0.000 0.000 0.278 73 R C -0.227 176.015 176.300 -0.097 0.000 0.976 73 R CA -0.824 55.216 56.100 -0.100 0.000 0.963 73 R CB 1.270 31.526 30.300 -0.073 0.000 1.150 73 R HN -0.050 nan 8.270 nan 0.000 0.478 74 A N 1.295 124.068 122.820 -0.079 0.000 2.520 74 A HA 0.459 4.779 4.320 0.000 0.000 0.245 74 A C -0.120 177.503 177.584 0.066 0.000 1.072 74 A CA 0.113 52.138 52.037 -0.020 0.000 0.761 74 A CB 0.009 18.990 19.000 -0.031 0.000 1.004 74 A HN 0.850 nan 8.150 nan 0.000 0.499 75 A N 1.729 124.621 122.820 0.121 0.000 2.374 75 A HA 0.553 4.873 4.320 0.000 0.000 0.317 75 A C -0.063 177.605 177.584 0.140 0.000 1.094 75 A CA -0.360 51.749 52.037 0.120 0.000 0.765 75 A CB 0.841 19.866 19.000 0.041 0.000 1.268 75 A HN 1.519 nan 8.150 nan 0.000 0.438 76 C N 2.681 122.007 119.300 0.044 0.000 2.629 76 C HA 0.423 4.883 4.460 0.000 0.000 0.410 76 C C 1.514 176.391 174.990 -0.189 0.000 1.339 76 C CA 0.457 59.275 59.018 -0.334 0.000 1.810 76 C CB -0.954 26.574 27.740 -0.354 0.000 2.549 76 C HN 1.199 nan 8.230 nan 0.000 0.589 77 V N 2.522 122.320 119.914 -0.193 0.000 3.605 77 V HA 0.403 4.523 4.120 0.000 0.000 0.284 77 V C 0.067 176.121 176.094 -0.066 0.000 1.386 77 V CA 0.592 62.875 62.300 -0.027 0.000 1.053 77 V CB -0.981 30.931 31.823 0.148 0.000 0.857 77 V HN 0.967 nan 8.190 nan 0.000 0.436 78 H N -0.840 117.972 119.070 -0.430 0.000 3.153 78 H HA 0.653 5.209 4.556 0.000 0.000 0.323 78 H C -2.006 173.000 175.328 -0.536 0.000 1.096 78 H CA -0.270 55.423 56.048 -0.591 0.000 1.385 78 H CB 1.892 30.850 29.762 -1.340 0.000 2.027 78 H HN -0.001 nan 8.280 nan 0.000 0.499 79 V N 4.752 124.140 119.914 -0.878 0.000 2.444 79 V HA 0.582 4.702 4.120 0.000 0.000 0.294 79 V C 0.208 175.787 176.094 -0.858 0.000 1.022 79 V CA -0.339 61.541 62.300 -0.701 0.000 0.850 79 V CB 1.443 33.029 31.823 -0.397 0.000 0.992 79 V HN 0.888 nan 8.190 nan 0.000 0.426 80 T N 3.293 117.418 114.554 -0.716 0.000 2.773 80 T HA 0.755 5.105 4.350 0.000 0.000 0.278 80 T C -1.339 173.193 174.700 -0.280 0.000 1.011 80 T CA -0.456 61.371 62.100 -0.455 0.000 1.014 80 T CB 2.018 70.712 68.868 -0.290 0.000 1.293 80 T HN 0.968 nan 8.240 nan 0.000 0.554 81 E N 1.020 121.125 120.200 -0.159 0.000 2.363 81 E HA 0.564 4.914 4.350 0.000 0.000 0.281 81 E C -1.478 175.090 176.600 -0.053 0.000 0.953 81 E CA -0.866 55.465 56.400 -0.115 0.000 0.778 81 E CB 1.519 31.157 29.700 -0.103 0.000 1.220 81 E HN 0.761 nan 8.360 nan 0.000 0.431 82 I N -0.495 120.048 120.570 -0.044 0.000 2.934 82 I HA 0.542 4.712 4.170 0.000 0.000 0.306 82 I C -1.035 175.052 176.117 -0.049 0.000 1.110 82 I CA -0.990 60.300 61.300 -0.017 0.000 1.019 82 I CB 2.175 40.205 38.000 0.049 0.000 1.227 82 I HN 0.654 nan 8.210 nan 0.000 0.434 83 Q N 2.448 122.206 119.800 -0.071 0.000 2.433 83 Q HA 0.489 4.829 4.340 0.000 0.000 0.279 83 Q C -1.543 174.369 176.000 -0.147 0.000 1.105 83 Q CA -0.947 54.800 55.803 -0.094 0.000 0.815 83 Q CB 2.334 31.017 28.738 -0.091 0.000 1.403 83 Q HN 0.663 nan 8.270 nan 0.000 0.435 84 N N 1.503 120.116 118.700 -0.145 0.000 2.437 84 N HA 0.299 5.039 4.740 0.000 0.000 0.259 84 N C -1.650 173.745 175.510 -0.191 0.000 0.983 84 N CA -0.260 52.664 53.050 -0.209 0.000 0.937 84 N CB 0.803 39.191 38.487 -0.165 0.000 1.122 84 N HN 0.690 nan 8.380 nan 0.000 0.499 85 K N 0.981 121.229 120.400 -0.253 0.000 2.578 85 K HA 0.282 4.602 4.320 0.000 0.000 0.287 85 K C -1.510 174.907 176.600 -0.305 0.000 1.010 85 K CA -0.924 55.231 56.287 -0.219 0.000 0.889 85 K CB 0.522 32.908 32.500 -0.190 0.000 1.514 85 K HN 0.182 nan 8.250 nan 0.000 0.424 86 D N 0.751 120.897 120.400 -0.423 0.000 2.434 86 D HA 0.133 4.773 4.640 0.000 0.000 0.252 86 D C 0.494 176.587 176.300 -0.345 0.000 1.185 86 D CA 0.188 53.804 54.000 -0.641 0.000 0.886 86 D CB 1.347 41.595 40.800 -0.919 0.000 1.148 86 D HN 0.615 nan 8.370 nan 0.000 0.483 87 A N 3.510 126.174 122.820 -0.261 0.000 2.251 87 A HA 0.052 4.372 4.320 0.000 0.000 0.209 87 A C 1.164 178.719 177.584 -0.050 0.000 1.187 87 A CA -0.054 51.864 52.037 -0.198 0.000 0.823 87 A CB -0.230 18.637 19.000 -0.222 0.000 0.846 87 A HN 0.543 nan 8.150 nan 0.000 0.486 88 T N 1.000 115.517 114.554 -0.062 0.000 2.822 88 T HA 0.344 4.695 4.350 0.000 0.000 0.288 88 T C 1.344 176.040 174.700 -0.005 0.000 0.991 88 T CA 1.440 63.536 62.100 -0.007 0.000 1.176 88 T CB 0.047 68.898 68.868 -0.030 0.000 0.951 88 T HN 1.374 nan 8.240 nan 0.000 0.526 89 G N 3.341 112.166 108.800 0.042 0.000 2.179 89 G HA2 -0.208 3.752 3.960 0.000 0.000 0.257 89 G HA3 -0.208 3.752 3.960 0.000 0.000 0.257 89 G C -0.015 174.917 174.900 0.054 0.000 1.010 89 G CA -0.426 44.700 45.100 0.043 0.000 0.736 89 G HN 0.625 nan 8.290 nan 0.000 0.513 90 I N 0.424 121.049 120.570 0.092 0.000 2.336 90 I HA 0.400 4.570 4.170 0.000 0.000 0.292 90 I C 0.547 176.777 176.117 0.188 0.000 0.991 90 I CA -1.816 59.547 61.300 0.105 0.000 1.227 90 I CB 1.436 39.467 38.000 0.052 0.000 1.366 90 I HN -0.100 nan 8.210 nan 0.000 0.466 91 D N 3.087 123.565 120.400 0.131 0.000 2.349 91 D HA 0.002 4.642 4.640 0.000 0.000 0.215 91 D C 0.297 176.682 176.300 0.140 0.000 1.016 91 D CA 0.951 55.025 54.000 0.122 0.000 0.870 91 D CB 0.101 40.946 40.800 0.074 0.000 0.917 91 D HN 0.454 nan 8.370 nan 0.000 0.524 92 N N -0.466 118.347 118.700 0.190 0.000 2.701 92 N HA 0.029 4.769 4.740 0.000 0.000 0.258 92 N C 0.120 175.768 175.510 0.229 0.000 1.262 92 N CA -0.262 52.889 53.050 0.167 0.000 0.780 92 N CB 0.076 38.616 38.487 0.088 0.000 1.380 92 N HN -0.012 nan 8.380 nan 0.000 0.548 93 H N 0.497 119.648 119.070 0.134 0.000 2.352 93 H HA -0.154 4.402 4.556 0.000 0.000 0.299 93 H C 1.515 176.770 175.328 -0.120 0.000 1.097 93 H CA 1.229 57.362 56.048 0.142 0.000 1.311 93 H CB 0.564 30.595 29.762 0.448 0.000 1.377 93 H HN 0.375 nan 8.280 nan 0.000 0.504 94 R N 1.692 122.151 120.500 -0.068 0.000 2.081 94 R HA -0.125 4.215 4.340 0.000 0.000 0.235 94 R C 1.902 178.058 176.300 -0.241 0.000 1.131 94 R CA 1.646 57.430 56.100 -0.527 0.000 0.960 94 R CB -0.322 29.816 30.300 -0.270 0.000 0.856 94 R HN 0.353 nan 8.270 nan 0.000 0.436 95 E N -0.849 119.306 120.200 -0.076 0.000 2.268 95 E HA -0.045 4.305 4.350 0.000 0.000 0.195 95 E C 1.008 177.581 176.600 -0.045 0.000 0.995 95 E CA 0.875 57.250 56.400 -0.042 0.000 0.836 95 E CB 0.021 29.720 29.700 -0.002 0.000 0.763 95 E HN 0.504 nan 8.360 nan 0.000 0.491 96 A N 0.898 123.692 122.820 -0.044 0.000 2.278 96 A HA -0.005 4.315 4.320 0.000 0.000 0.212 96 A C 0.183 177.717 177.584 -0.083 0.000 1.213 96 A CA -0.028 51.975 52.037 -0.056 0.000 0.840 96 A CB 0.034 19.002 19.000 -0.053 0.000 0.866 96 A HN 0.067 nan 8.150 nan 0.000 0.489 97 K N -0.817 119.520 120.400 -0.105 0.000 3.071 97 K HA -0.202 4.118 4.320 0.000 0.000 0.265 97 K C 0.554 177.101 176.600 -0.088 0.000 1.060 97 K CA 0.836 57.061 56.287 -0.103 0.000 0.767 97 K CB -2.650 29.810 32.500 -0.067 0.000 1.241 97 K HN 0.563 nan 8.250 nan 0.000 0.486 98 L N -0.750 120.418 121.223 -0.092 0.000 2.217 98 L HA -0.001 4.339 4.340 0.000 0.000 0.211 98 L C 1.103 178.086 176.870 0.187 0.000 1.107 98 L CA 1.224 56.042 54.840 -0.037 0.000 0.783 98 L CB -0.072 41.949 42.059 -0.064 0.000 0.919 98 L HN 0.374 nan 8.230 nan 0.000 0.442 99 F N -2.580 117.484 119.950 0.189 0.000 2.711 99 F HA 0.612 5.139 4.527 0.000 0.000 0.313 99 F C -1.196 174.775 175.800 0.285 0.000 1.141 99 F CA -1.459 56.697 58.000 0.261 0.000 0.941 99 F CB 1.171 40.406 39.000 0.392 0.000 1.349 99 F HN -0.349 nan 8.300 nan 0.000 0.464 100 N N 0.811 119.872 118.700 0.602 0.000 2.367 100 N HA 0.356 5.096 4.740 0.000 0.000 0.278 100 N C -2.151 173.697 175.510 0.564 0.000 1.117 100 N CA -0.498 52.791 53.050 0.398 0.000 0.867 100 N CB 2.462 41.139 38.487 0.317 0.000 1.649 100 N HN 0.887 nan 8.380 nan 0.000 0.479 101 D N -0.111 120.548 120.400 0.432 0.000 2.494 101 D HA 0.635 5.275 4.640 0.000 0.000 0.259 101 D C -0.882 175.661 176.300 0.404 0.000 1.109 101 D CA -0.410 53.783 54.000 0.321 0.000 1.040 101 D CB 1.154 42.070 40.800 0.193 0.000 1.175 101 D HN 0.411 nan 8.370 nan 0.000 0.584 102 W N 0.223 121.558 121.300 0.058 0.000 3.544 102 W HA 0.309 4.969 4.660 0.000 0.000 0.326 102 W C -1.662 174.767 176.519 -0.149 0.000 1.137 102 W CA -1.149 56.168 57.345 -0.046 0.000 1.252 102 W CB 1.110 30.547 29.460 -0.038 0.000 1.302 102 W HN 0.562 nan 8.180 nan 0.000 0.467 103 K N 6.833 126.916 120.400 -0.528 0.000 2.262 103 K HA 0.556 4.876 4.320 0.000 0.000 0.282 103 K C -0.274 175.596 176.600 -1.217 0.000 1.066 103 K CA -0.298 55.580 56.287 -0.682 0.000 0.901 103 K CB 0.810 33.051 32.500 -0.432 0.000 1.089 103 K HN 0.508 nan 8.250 nan 0.000 0.476 104 I N 3.616 123.379 120.570 -1.345 0.000 2.775 104 I HA -0.054 4.116 4.170 0.000 0.000 0.290 104 I C 0.580 176.168 176.117 -0.882 0.000 1.203 104 I CA 0.434 60.776 61.300 -1.596 0.000 1.433 104 I CB 0.120 37.580 38.000 -0.899 0.000 1.354 104 I HN 0.766 nan 8.210 nan 0.000 0.579 105 N N 4.478 122.835 118.700 -0.570 0.000 2.610 105 N HA 0.404 5.144 4.740 0.000 0.000 0.264 105 N C -0.848 174.626 175.510 -0.060 0.000 1.348 105 N CA -0.519 52.386 53.050 -0.242 0.000 0.819 105 N CB 2.251 40.742 38.487 0.006 0.000 1.521 105 N HN 0.291 nan 8.380 nan 0.000 0.497 106 L N 1.241 122.404 121.223 -0.099 0.000 3.333 106 L HA 0.221 4.561 4.340 0.000 0.000 0.299 106 L C 1.099 177.916 176.870 -0.088 0.000 1.256 106 L CA 0.426 55.222 54.840 -0.074 0.000 1.037 106 L CB -0.227 41.748 42.059 -0.142 0.000 1.423 106 L HN 0.649 nan 8.230 nan 0.000 0.605 107 S N -3.649 111.990 115.700 -0.101 0.000 2.730 107 S HA 0.102 4.572 4.470 0.000 0.000 0.244 107 S C 1.548 176.053 174.600 -0.159 0.000 1.022 107 S CA 0.477 58.572 58.200 -0.176 0.000 1.014 107 S CB 0.378 63.449 63.200 -0.216 0.000 0.963 107 S HN 0.106 nan 8.310 nan 0.000 0.540 108 S N 1.316 116.982 115.700 -0.056 0.000 2.404 108 S HA 0.370 4.840 4.470 0.000 0.000 0.223 108 S C 0.557 175.143 174.600 -0.023 0.000 1.040 108 S CA -0.061 58.133 58.200 -0.010 0.000 0.957 108 S CB -0.342 62.919 63.200 0.103 0.000 0.826 108 S HN 0.610 nan 8.310 nan 0.000 0.491 109 L N 2.964 124.174 121.223 -0.021 0.000 2.275 109 L HA 0.363 4.703 4.340 0.000 0.000 0.288 109 L C 1.461 178.299 176.870 -0.053 0.000 1.046 109 L CA -0.588 54.235 54.840 -0.028 0.000 0.805 109 L CB 1.713 43.754 42.059 -0.029 0.000 1.193 109 L HN 0.204 nan 8.230 nan 0.000 0.426 110 V N 0.344 120.242 119.914 -0.028 0.000 2.809 110 V HA -0.182 3.938 4.120 0.000 0.000 0.256 110 V C 1.868 177.983 176.094 0.034 0.000 1.080 110 V CA 1.005 63.298 62.300 -0.013 0.000 1.102 110 V CB -0.561 31.364 31.823 0.170 0.000 0.705 110 V HN 0.945 nan 8.190 nan 0.000 0.475 111 Q N 0.067 119.884 119.800 0.027 0.000 1.956 111 Q HA -0.224 4.116 4.340 0.000 0.000 0.208 111 Q C 2.302 178.303 176.000 0.003 0.000 0.998 111 Q CA 2.467 58.286 55.803 0.026 0.000 0.855 111 Q CB -0.451 28.295 28.738 0.014 0.000 0.928 111 Q HN 0.631 nan 8.270 nan 0.000 0.418 112 L N 1.022 122.231 121.223 -0.023 0.000 2.079 112 L HA -0.228 4.112 4.340 0.000 0.000 0.210 112 L C 2.409 179.262 176.870 -0.028 0.000 1.081 112 L CA 1.795 56.610 54.840 -0.042 0.000 0.752 112 L CB -0.434 41.602 42.059 -0.038 0.000 0.896 112 L HN 0.128 nan 8.230 nan 0.000 0.433 113 R N -0.160 120.313 120.500 -0.045 0.000 2.083 113 R HA -0.257 4.083 4.340 0.000 0.000 0.237 113 R C 2.479 178.806 176.300 0.044 0.000 1.137 113 R CA 2.120 58.176 56.100 -0.074 0.000 0.951 113 R CB -0.330 29.807 30.300 -0.272 0.000 0.851 113 R HN 0.458 nan 8.270 nan 0.000 0.434 114 K N 0.597 121.077 120.400 0.133 0.000 2.057 114 K HA -0.168 4.152 4.320 0.000 0.000 0.207 114 K C 1.892 178.582 176.600 0.150 0.000 1.049 114 K CA 1.588 58.006 56.287 0.219 0.000 0.931 114 K CB 0.041 32.671 32.500 0.217 0.000 0.714 114 K HN 0.126 nan 8.250 nan 0.000 0.440 115 K N 0.550 121.006 120.400 0.093 0.000 2.009 115 K HA -0.145 4.175 4.320 0.000 0.000 0.210 115 K C 2.198 178.905 176.600 0.178 0.000 1.049 115 K CA 1.640 57.978 56.287 0.085 0.000 0.929 115 K CB -0.230 32.155 32.500 -0.192 0.000 0.714 115 K HN 0.190 nan 8.250 nan 0.000 0.440 116 L N 1.062 122.381 121.223 0.159 0.000 2.141 116 L HA -0.152 4.188 4.340 0.000 0.000 0.209 116 L C 1.531 178.565 176.870 0.272 0.000 1.094 116 L CA 1.186 56.191 54.840 0.275 0.000 0.763 116 L CB -0.215 41.969 42.059 0.207 0.000 0.908 116 L HN 0.182 nan 8.230 nan 0.000 0.437 117 E N -0.186 120.131 120.200 0.194 0.000 2.403 117 E HA -0.057 4.293 4.350 0.000 0.000 0.187 117 E C 1.408 178.141 176.600 0.222 0.000 1.073 117 E CA -0.173 56.409 56.400 0.303 0.000 0.888 117 E CB 0.233 30.153 29.700 0.366 0.000 1.035 117 E HN 0.239 nan 8.360 nan 0.000 0.471 118 L N 0.113 121.300 121.223 -0.061 0.000 2.492 118 L HA 0.100 4.440 4.340 0.000 0.000 0.223 118 L C -0.202 176.278 176.870 -0.650 0.000 1.132 118 L CA 1.045 55.640 54.840 -0.409 0.000 0.850 118 L CB 0.056 41.777 42.059 -0.564 0.000 0.966 118 L HN -0.047 nan 8.230 nan 0.000 0.454 119 F N -2.662 117.430 119.950 0.236 0.000 2.561 119 F HA 0.406 4.933 4.527 0.000 0.000 0.321 119 F C 1.575 177.538 175.800 0.271 0.000 1.065 119 F CA -0.810 57.321 58.000 0.219 0.000 0.934 119 F CB 0.820 39.960 39.000 0.233 0.000 1.215 119 F HN -0.423 nan 8.300 nan 0.000 0.471 120 T N -0.653 114.101 114.554 0.333 0.000 2.901 120 T HA 0.055 4.405 4.350 0.000 0.000 0.252 120 T C -0.546 174.131 174.700 -0.037 0.000 1.035 120 T CA 1.147 63.306 62.100 0.097 0.000 1.142 120 T CB -0.142 68.537 68.868 -0.314 0.000 0.869 120 T HN 0.280 nan 8.240 nan 0.000 0.442 121 Y N -0.060 120.509 120.300 0.449 0.000 2.446 121 Y HA 0.729 5.279 4.550 0.000 0.000 0.345 121 Y C -0.341 175.863 175.900 0.506 0.000 0.984 121 Y CA -1.558 56.781 58.100 0.399 0.000 1.058 121 Y CB 1.529 40.158 38.460 0.282 0.000 1.220 121 Y HN -0.201 nan 8.280 nan 0.000 0.455 122 V N 3.460 123.709 119.914 0.559 0.000 2.888 122 V HA 0.621 4.741 4.120 0.000 0.000 0.309 122 V C -1.267 174.929 176.094 0.170 0.000 1.114 122 V CA -0.891 61.647 62.300 0.398 0.000 0.940 122 V CB 2.594 34.702 31.823 0.474 0.000 1.021 122 V HN 0.815 nan 8.190 nan 0.000 0.426 123 R N 4.632 125.139 120.500 0.012 0.000 2.574 123 R HA 0.752 5.092 4.340 0.000 0.000 0.288 123 R C -2.031 174.133 176.300 -0.227 0.000 1.004 123 R CA -0.293 55.540 56.100 -0.444 0.000 0.895 123 R CB 1.895 31.958 30.300 -0.395 0.000 1.191 123 R HN 0.674 nan 8.270 nan 0.000 0.444 124 F N -0.294 119.625 119.950 -0.052 0.000 2.770 124 F HA 0.436 4.963 4.527 0.000 0.000 0.313 124 F C -1.482 174.431 175.800 0.188 0.000 1.154 124 F CA -1.434 56.613 58.000 0.078 0.000 0.923 124 F CB 0.677 39.739 39.000 0.103 0.000 1.301 124 F HN 0.234 nan 8.300 nan 0.000 0.449 125 D N 1.042 121.690 120.400 0.412 0.000 2.312 125 D HA 0.508 5.148 4.640 0.000 0.000 0.248 125 D C -0.734 175.711 176.300 0.241 0.000 1.086 125 D CA -0.106 54.079 54.000 0.309 0.000 0.948 125 D CB 1.937 42.852 40.800 0.192 0.000 1.162 125 D HN 0.554 nan 8.370 nan 0.000 0.446 126 S N 0.249 116.030 115.700 0.136 0.000 2.501 126 S HA 0.279 4.749 4.470 0.000 0.000 0.301 126 S C -0.230 174.123 174.600 -0.412 0.000 1.096 126 S CA -0.840 57.229 58.200 -0.220 0.000 1.063 126 S CB 2.105 65.225 63.200 -0.132 0.000 1.042 126 S HN 0.409 nan 8.310 nan 0.000 0.494 127 E N 2.263 122.086 120.200 -0.628 0.000 2.129 127 E HA 0.307 4.657 4.350 0.000 0.000 0.268 127 E C -1.617 174.621 176.600 -0.604 0.000 0.900 127 E CA -0.488 55.630 56.400 -0.470 0.000 0.755 127 E CB 0.652 30.152 29.700 -0.333 0.000 1.117 127 E HN 0.566 nan 8.360 nan 0.000 0.410 128 Y N 2.034 122.108 120.300 -0.378 0.000 2.323 128 Y HA 0.274 4.824 4.550 0.000 0.000 0.331 128 Y C 0.353 176.058 175.900 -0.325 0.000 1.092 128 Y CA -0.251 57.650 58.100 -0.332 0.000 1.150 128 Y CB 2.055 40.200 38.460 -0.524 0.000 1.200 128 Y HN 0.314 nan 8.280 nan 0.000 0.472 129 T N 5.093 119.676 114.554 0.050 0.000 2.829 129 T HA 0.608 4.959 4.350 0.000 0.000 0.280 129 T C -0.480 174.302 174.700 0.136 0.000 0.999 129 T CA -0.619 61.490 62.100 0.016 0.000 0.983 129 T CB 0.682 69.536 68.868 -0.024 0.000 0.968 129 T HN 0.355 nan 8.240 nan 0.000 0.446 130 I N 3.898 124.484 120.570 0.026 0.000 2.411 130 I HA 0.361 4.531 4.170 0.000 0.000 0.284 130 I C -0.867 175.271 176.117 0.036 0.000 1.012 130 I CA -0.965 60.373 61.300 0.064 0.000 1.119 130 I CB 1.543 39.572 38.000 0.048 0.000 1.261 130 I HN 0.332 nan 8.210 nan 0.000 0.448 131 L N 7.034 128.361 121.223 0.173 0.000 2.307 131 L HA 0.835 5.175 4.340 0.000 0.000 0.282 131 L C -0.298 176.692 176.870 0.200 0.000 1.051 131 L CA 0.001 54.944 54.840 0.171 0.000 0.804 131 L CB 1.418 43.580 42.059 0.172 0.000 1.197 131 L HN 0.661 nan 8.230 nan 0.000 0.431 132 A N 3.131 126.102 122.820 0.251 0.000 2.335 132 A HA 0.771 5.091 4.320 0.000 0.000 0.304 132 A C -0.426 177.216 177.584 0.096 0.000 1.118 132 A CA -0.109 52.031 52.037 0.172 0.000 0.757 132 A CB 0.841 19.992 19.000 0.251 0.000 1.188 132 A HN 0.812 nan 8.150 nan 0.000 0.460 133 T N -0.416 114.163 114.554 0.040 0.000 2.908 133 T HA 0.857 5.207 4.350 0.000 0.000 0.290 133 T C -0.091 174.611 174.700 0.003 0.000 1.034 133 T CA -0.194 61.922 62.100 0.026 0.000 1.010 133 T CB 1.865 70.745 68.868 0.021 0.000 1.068 133 T HN 1.551 nan 8.240 nan 0.000 0.481 134 A N 0.973 123.795 122.820 0.003 0.000 2.337 134 A HA 0.862 5.182 4.320 0.000 0.000 0.331 134 A C -0.055 177.521 177.584 -0.014 0.000 1.137 134 A CA -0.832 51.200 52.037 -0.007 0.000 0.807 134 A CB 1.597 20.599 19.000 0.002 0.000 1.250 134 A HN 0.913 nan 8.150 nan 0.000 0.468 135 S N -0.306 115.380 115.700 -0.023 0.000 2.526 135 S HA 0.588 5.058 4.470 0.000 0.000 0.293 135 S C -0.954 173.622 174.600 -0.040 0.000 1.092 135 S CA -0.345 57.836 58.200 -0.032 0.000 0.980 135 S CB 1.420 64.599 63.200 -0.035 0.000 1.048 135 S HN 0.649 nan 8.310 nan 0.000 0.483 136 Q N 3.124 122.889 119.800 -0.058 0.000 3.122 136 Q HA 0.329 4.669 4.340 0.000 0.000 0.282 136 Q C -1.727 174.223 176.000 -0.083 0.000 0.947 136 Q CA -1.555 54.195 55.803 -0.087 0.000 0.812 136 Q CB 1.152 29.794 28.738 -0.160 0.000 1.333 136 Q HN 0.547 nan 8.270 nan 0.000 0.430 137 P HA -0.139 nan 4.420 nan 0.000 0.223 137 P C -0.880 176.386 177.300 -0.056 0.000 1.144 137 P CA 1.017 64.086 63.100 -0.052 0.000 0.783 137 P CB 0.321 31.996 31.700 -0.043 0.000 0.771 138 D N -1.652 118.710 120.400 -0.063 0.000 2.788 138 D HA 0.268 4.908 4.640 0.000 0.000 0.247 138 D C -0.865 175.388 176.300 -0.078 0.000 1.236 138 D CA -0.860 53.105 54.000 -0.059 0.000 0.898 138 D CB 1.166 41.941 40.800 -0.042 0.000 1.401 138 D HN -0.234 nan 8.370 nan 0.000 0.549 139 S N 0.686 116.338 115.700 -0.080 0.000 4.488 139 S HA 0.094 4.564 4.470 0.000 0.000 0.231 139 S C -0.328 174.188 174.600 -0.140 0.000 0.639 139 S CA 0.599 58.744 58.200 -0.092 0.000 1.265 139 S CB -0.944 62.222 63.200 -0.057 0.000 2.200 139 S HN 0.879 nan 8.310 nan 0.000 0.336 140 A N 4.937 127.622 122.820 -0.226 0.000 2.454 140 A HA 0.737 5.058 4.320 0.000 0.000 0.302 140 A C 0.738 178.137 177.584 -0.308 0.000 1.079 140 A CA -0.752 51.036 52.037 -0.415 0.000 0.731 140 A CB 0.936 19.356 19.000 -0.966 0.000 1.299 140 A HN 0.640 nan 8.150 nan 0.000 0.413 141 N N -0.588 117.933 118.700 -0.298 0.000 2.331 141 N HA 0.083 4.823 4.740 0.000 0.000 0.180 141 N C -0.180 175.336 175.510 0.010 0.000 1.019 141 N CA 1.871 54.864 53.050 -0.095 0.000 0.881 141 N CB -0.287 38.230 38.487 0.050 0.000 0.972 141 N HN 0.739 nan 8.380 nan 0.000 0.435 142 Y N -3.716 116.535 120.300 -0.083 0.000 2.764 142 Y HA 0.529 5.079 4.550 0.000 0.000 0.331 142 Y C -0.762 175.067 175.900 -0.118 0.000 1.280 142 Y CA -1.516 56.548 58.100 -0.061 0.000 1.065 142 Y CB 0.557 39.027 38.460 0.016 0.000 1.319 142 Y HN -0.334 nan 8.280 nan 0.000 0.453 143 S N 1.674 117.550 115.700 0.293 0.000 2.422 143 S HA 0.623 5.093 4.470 0.000 0.000 0.298 143 S C -0.654 174.168 174.600 0.371 0.000 1.118 143 S CA -0.428 57.892 58.200 0.199 0.000 1.083 143 S CB -0.325 62.932 63.200 0.095 0.000 0.971 143 S HN 0.788 nan 8.310 nan 0.000 0.478 144 S N 4.495 120.430 115.700 0.392 0.000 2.669 144 S HA 0.437 4.907 4.470 0.000 0.000 0.270 144 S C -0.411 174.280 174.600 0.151 0.000 1.225 144 S CA -1.090 57.321 58.200 0.351 0.000 0.991 144 S CB 0.355 63.797 63.200 0.405 0.000 0.987 144 S HN 0.834 nan 8.310 nan 0.000 0.552 145 N N 1.043 119.789 118.700 0.077 0.000 2.511 145 N HA 0.333 5.073 4.740 0.000 0.000 0.249 145 N C -1.190 174.333 175.510 0.022 0.000 0.971 145 N CA -0.391 52.683 53.050 0.040 0.000 0.938 145 N CB 0.979 39.480 38.487 0.023 0.000 1.131 145 N HN 0.445 nan 8.380 nan 0.000 0.505 146 L N 1.288 122.518 121.223 0.012 0.000 2.334 146 L HA 0.474 4.814 4.340 0.000 0.000 0.277 146 L C 0.077 176.924 176.870 -0.038 0.000 1.075 146 L CA -1.108 53.724 54.840 -0.015 0.000 0.804 146 L CB 1.496 43.539 42.059 -0.027 0.000 1.174 146 L HN 0.155 nan 8.230 nan 0.000 0.438 147 V N 3.556 123.449 119.914 -0.035 0.000 2.370 147 V HA 0.307 4.427 4.120 0.000 0.000 0.283 147 V C 0.283 176.312 176.094 -0.108 0.000 1.023 147 V CA -0.595 61.676 62.300 -0.049 0.000 0.857 147 V CB 1.972 33.822 31.823 0.046 0.000 0.985 147 V HN 0.431 nan 8.190 nan 0.000 0.443 148 V N 4.770 124.490 119.914 -0.322 0.000 2.785 148 V HA 0.373 4.493 4.120 0.000 0.000 0.300 148 V C 0.061 176.040 176.094 -0.193 0.000 1.062 148 V CA -0.365 61.742 62.300 -0.322 0.000 1.029 148 V CB 1.604 33.012 31.823 -0.692 0.000 1.024 148 V HN 0.971 nan 8.190 nan 0.000 0.477 149 Q N 2.442 122.183 119.800 -0.097 0.000 2.330 149 Q HA 0.706 5.046 4.340 0.000 0.000 0.269 149 Q C -0.940 175.062 176.000 0.003 0.000 1.022 149 Q CA -0.681 54.969 55.803 -0.255 0.000 0.796 149 Q CB 1.756 30.260 28.738 -0.390 0.000 1.271 149 Q HN 0.893 nan 8.270 nan 0.000 0.450 150 A N 5.390 128.246 122.820 0.061 0.000 2.273 150 A HA 0.567 4.887 4.320 0.000 0.000 0.315 150 A C -0.932 176.635 177.584 -0.029 0.000 1.256 150 A CA -0.657 51.467 52.037 0.145 0.000 0.851 150 A CB 0.889 20.136 19.000 0.411 0.000 1.172 150 A HN 0.898 nan 8.150 nan 0.000 0.508 151 M N 2.512 122.080 119.600 -0.054 0.000 2.300 151 M HA 0.363 4.843 4.480 0.000 0.000 0.348 151 M C -1.341 174.895 176.300 -0.107 0.000 1.151 151 M CA -0.680 54.566 55.300 -0.091 0.000 1.046 151 M CB 1.350 33.863 32.600 -0.145 0.000 1.647 151 M HN 0.759 nan 8.290 nan 0.000 0.451 152 Y N 4.508 124.702 120.300 -0.177 0.000 2.425 152 Y HA 0.443 4.993 4.550 0.000 0.000 0.347 152 Y C -1.171 174.641 175.900 -0.148 0.000 0.976 152 Y CA -0.459 57.555 58.100 -0.144 0.000 1.190 152 Y CB 0.645 39.042 38.460 -0.105 0.000 1.136 152 Y HN 0.348 nan 8.280 nan 0.000 0.517 153 V N 9.929 129.558 119.914 -0.474 0.000 2.277 153 V HA 0.309 4.429 4.120 0.000 0.000 0.269 153 V C -2.173 173.678 176.094 -0.404 0.000 1.036 153 V CA -1.941 60.146 62.300 -0.355 0.000 0.821 153 V CB 0.545 32.172 31.823 -0.327 0.000 1.052 153 V HN 0.712 nan 8.190 nan 0.000 0.462 154 P HA 0.255 nan 4.420 nan 0.000 0.272 154 P C -2.615 174.573 177.300 -0.188 0.000 1.223 154 P CA -1.715 61.258 63.100 -0.210 0.000 0.784 154 P CB -0.212 31.465 31.700 -0.037 0.000 0.923 155 P HA 0.047 nan 4.420 nan 0.000 0.258 155 P C 0.926 178.142 177.300 -0.140 0.000 1.187 155 P CA 1.171 64.158 63.100 -0.187 0.000 0.767 155 P CB -0.276 31.256 31.700 -0.280 0.000 0.770 156 G N 2.010 110.742 108.800 -0.113 0.000 2.255 156 G HA2 -0.048 3.912 3.960 0.000 0.000 0.196 156 G HA3 -0.048 3.912 3.960 0.000 0.000 0.196 156 G C 0.303 175.154 174.900 -0.081 0.000 0.998 156 G CA -0.042 45.005 45.100 -0.088 0.000 0.656 156 G HN 0.828 nan 8.290 nan 0.000 0.490 157 A N 1.753 124.512 122.820 -0.101 0.000 2.371 157 A HA 0.686 5.006 4.320 0.000 0.000 0.257 157 A C -1.142 176.373 177.584 -0.114 0.000 1.089 157 A CA -0.522 51.453 52.037 -0.104 0.000 0.794 157 A CB -0.013 18.905 19.000 -0.136 0.000 1.029 157 A HN 0.329 nan 8.150 nan 0.000 0.488 158 P HA -0.011 nan 4.420 nan 0.000 0.264 158 P C -0.711 176.452 177.300 -0.228 0.000 1.183 158 P CA 0.263 63.297 63.100 -0.110 0.000 0.763 158 P CB 0.211 31.881 31.700 -0.051 0.000 0.807 159 N N 3.319 121.886 118.700 -0.221 0.000 2.456 159 N HA 0.305 5.045 4.740 0.000 0.000 0.288 159 N C -2.340 172.947 175.510 -0.371 0.000 1.059 159 N CA -1.752 51.132 53.050 -0.277 0.000 0.946 159 N CB 0.466 38.869 38.487 -0.141 0.000 1.150 159 N HN 0.315 nan 8.380 nan 0.000 0.479 160 P HA -0.002 nan 4.420 nan 0.000 0.265 160 P C -0.335 176.747 177.300 -0.365 0.000 1.187 160 P CA 0.213 62.869 63.100 -0.739 0.000 0.766 160 P CB 0.980 31.936 31.700 -1.239 0.000 0.820 161 K N 0.781 121.045 120.400 -0.227 0.000 2.362 161 K HA 0.125 4.445 4.320 0.000 0.000 0.203 161 K C 0.471 177.162 176.600 0.150 0.000 1.198 161 K CA 0.382 56.687 56.287 0.029 0.000 0.908 161 K CB 0.467 32.966 32.500 -0.002 0.000 1.236 161 K HN 0.520 nan 8.250 nan 0.000 0.487 162 E N -0.162 120.053 120.200 0.025 0.000 2.259 162 E HA 0.091 4.441 4.350 0.000 0.000 0.257 162 E C -0.017 176.812 176.600 0.381 0.000 0.998 162 E CA -0.707 55.742 56.400 0.081 0.000 0.866 162 E CB 0.660 30.232 29.700 -0.214 0.000 1.220 162 E HN 0.257 nan 8.360 nan 0.000 0.415 163 W N 0.818 122.553 121.300 0.726 0.000 3.077 163 W HA 0.087 4.747 4.660 0.000 0.000 0.245 163 W C -0.144 176.334 176.519 -0.070 0.000 1.316 163 W CA 0.517 58.031 57.345 0.280 0.000 1.537 163 W CB 0.160 29.776 29.460 0.259 0.000 1.131 163 W HN 0.395 nan 8.180 nan 0.000 0.695 164 D N 1.039 120.922 120.400 -0.863 0.000 2.760 164 D HA 0.081 4.721 4.640 0.000 0.000 0.314 164 D C -0.599 175.575 176.300 -0.210 0.000 1.464 164 D CA -0.328 53.191 54.000 -0.802 0.000 0.797 164 D CB -0.134 39.799 40.800 -1.446 0.000 1.149 164 D HN -0.266 nan 8.370 nan 0.000 0.455 165 D N -0.673 119.730 120.400 0.004 0.000 2.341 165 D HA -0.155 4.485 4.640 0.000 0.000 0.233 165 D C 1.414 177.652 176.300 -0.103 0.000 1.270 165 D CA 0.411 54.362 54.000 -0.082 0.000 0.883 165 D CB 0.401 41.001 40.800 -0.334 0.000 1.207 165 D HN 0.315 nan 8.370 nan 0.000 0.471 166 Y N -1.620 118.651 120.300 -0.048 0.000 2.352 166 Y HA -0.104 4.446 4.550 0.000 0.000 0.292 166 Y C 2.169 178.020 175.900 -0.082 0.000 1.136 166 Y CA 1.242 59.315 58.100 -0.046 0.000 1.227 166 Y CB -1.573 36.856 38.460 -0.052 0.000 0.991 166 Y HN 0.360 nan 8.280 nan 0.000 0.545 167 T N -2.603 111.285 114.554 -1.110 0.000 2.685 167 T HA -0.331 4.019 4.350 0.000 0.000 0.268 167 T C 1.233 175.602 174.700 -0.551 0.000 1.034 167 T CA 1.784 63.361 62.100 -0.873 0.000 1.149 167 T CB -1.244 66.991 68.868 -1.054 0.000 0.860 167 T HN 0.641 nan 8.240 nan 0.000 0.449 168 W N 2.275 123.408 121.300 -0.278 0.000 2.721 168 W HA 0.175 4.835 4.660 0.000 0.000 0.245 168 W C 2.671 179.160 176.519 -0.049 0.000 1.276 168 W CA -0.002 57.249 57.345 -0.157 0.000 1.342 168 W CB -0.417 28.950 29.460 -0.155 0.000 1.135 168 W HN 0.377 nan 8.180 nan 0.000 0.654 169 Q N 0.450 120.309 119.800 0.099 0.000 2.124 169 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 169 Q C 1.626 177.687 176.000 0.101 0.000 0.977 169 Q CA 1.626 57.495 55.803 0.110 0.000 0.850 169 Q CB -0.531 28.259 28.738 0.088 0.000 0.901 169 Q HN 0.174 nan 8.270 nan 0.000 0.429 170 S N -0.778 114.942 115.700 0.032 0.000 3.524 170 S HA -0.250 4.220 4.470 0.000 0.000 0.377 170 S C 0.611 175.235 174.600 0.040 0.000 0.949 170 S CA 0.266 58.471 58.200 0.008 0.000 1.264 170 S CB -1.155 62.059 63.200 0.023 0.000 0.918 170 S HN 0.503 nan 8.310 nan 0.000 0.517 171 A N 1.094 123.934 122.820 0.033 0.000 2.067 171 A HA 0.334 4.654 4.320 0.000 0.000 0.217 171 A C 2.203 179.801 177.584 0.024 0.000 1.156 171 A CA 1.287 53.346 52.037 0.036 0.000 0.683 171 A CB -0.272 18.748 19.000 0.033 0.000 0.808 171 A HN 1.034 nan 8.150 nan 0.000 0.455 172 S N -1.004 114.703 115.700 0.012 0.000 2.666 172 S HA 0.210 4.681 4.470 0.000 0.000 0.239 172 S C -0.088 174.516 174.600 0.005 0.000 1.031 172 S CA -0.417 57.787 58.200 0.007 0.000 1.015 172 S CB -0.071 63.129 63.200 0.000 0.000 0.981 172 S HN 0.528 nan 8.310 nan 0.000 0.547 173 N N 2.753 121.454 118.700 0.002 0.000 2.392 173 N HA 0.415 5.155 4.740 0.000 0.000 0.283 173 N C -2.988 172.527 175.510 0.009 0.000 1.003 173 N CA -1.732 51.321 53.050 0.006 0.000 0.892 173 N CB 1.507 39.970 38.487 -0.040 0.000 1.193 173 N HN -0.009 nan 8.380 nan 0.000 0.487 174 P HA 0.078 nan 4.420 nan 0.000 0.267 174 P C -0.954 176.307 177.300 -0.065 0.000 1.209 174 P CA -0.076 62.998 63.100 -0.044 0.000 0.763 174 P CB 0.555 32.188 31.700 -0.112 0.000 0.816 175 S N 2.216 117.880 115.700 -0.060 0.000 2.569 175 S HA 0.677 5.147 4.470 0.000 0.000 0.280 175 S C -0.740 173.781 174.600 -0.131 0.000 1.111 175 S CA -0.754 57.368 58.200 -0.130 0.000 0.887 175 S CB 1.409 64.537 63.200 -0.119 0.000 1.095 175 S HN 0.166 nan 8.310 nan 0.000 0.476 176 V N 1.518 121.330 119.914 -0.171 0.000 2.555 176 V HA 0.668 4.788 4.120 0.000 0.000 0.302 176 V C -1.241 174.871 176.094 0.029 0.000 1.038 176 V CA -0.800 61.506 62.300 0.010 0.000 0.887 176 V CB 0.680 32.551 31.823 0.081 0.000 0.991 176 V HN 0.819 nan 8.190 nan 0.000 0.434 177 F N 5.420 125.521 119.950 0.251 0.000 2.426 177 F HA 0.804 5.331 4.527 0.000 0.000 0.348 177 F C -0.171 175.824 175.800 0.326 0.000 1.124 177 F CA -0.667 57.468 58.000 0.225 0.000 1.008 177 F CB 1.410 40.482 39.000 0.120 0.000 1.139 177 F HN 0.610 nan 8.300 nan 0.000 0.452 178 F N -0.004 120.089 119.950 0.238 0.000 2.675 178 F HA 0.741 5.268 4.527 0.000 0.000 0.324 178 F C -1.166 174.725 175.800 0.151 0.000 1.106 178 F CA -1.820 56.289 58.000 0.182 0.000 0.970 178 F CB 1.192 40.293 39.000 0.167 0.000 1.385 178 F HN 0.090 nan 8.300 nan 0.000 0.489 179 K N 1.420 121.911 120.400 0.151 0.000 2.130 179 K HA 0.530 4.850 4.320 0.000 0.000 0.268 179 K C -0.864 175.739 176.600 0.006 0.000 0.983 179 K CA -1.035 55.262 56.287 0.016 0.000 0.893 179 K CB 2.293 34.845 32.500 0.087 0.000 1.066 179 K HN 0.540 nan 8.250 nan 0.000 0.450 180 V N 2.054 121.927 119.914 -0.069 0.000 2.720 180 V HA -0.019 4.101 4.120 0.000 0.000 0.307 180 V C 1.466 177.603 176.094 0.071 0.000 1.071 180 V CA 1.905 64.200 62.300 -0.008 0.000 1.199 180 V CB 0.273 32.079 31.823 -0.029 0.000 0.900 180 V HN 1.205 nan 8.190 nan 0.000 0.494 181 G N 3.609 112.474 108.800 0.109 0.000 2.279 181 G HA2 -0.180 3.780 3.960 0.000 0.000 0.223 181 G HA3 -0.180 3.780 3.960 0.000 0.000 0.223 181 G C 0.025 174.997 174.900 0.120 0.000 1.015 181 G CA 0.147 45.302 45.100 0.092 0.000 0.621 181 G HN 0.654 nan 8.290 nan 0.000 0.506 182 D N -0.008 120.503 120.400 0.185 0.000 2.506 182 D HA 0.683 5.323 4.640 0.000 0.000 0.272 182 D C 0.136 176.596 176.300 0.266 0.000 1.214 182 D CA 0.361 54.485 54.000 0.207 0.000 1.067 182 D CB 1.061 42.005 40.800 0.238 0.000 1.117 182 D HN 0.089 nan 8.370 nan 0.000 0.578 183 T N -0.767 113.877 114.554 0.149 0.000 2.893 183 T HA 0.526 4.876 4.350 0.000 0.000 0.291 183 T C -0.897 173.677 174.700 -0.211 0.000 1.028 183 T CA -0.558 61.519 62.100 -0.039 0.000 0.995 183 T CB 0.977 69.828 68.868 -0.029 0.000 1.051 183 T HN 0.291 nan 8.240 nan 0.000 0.470 184 S N 2.783 118.188 115.700 -0.491 0.000 2.536 184 S HA 0.856 5.326 4.470 0.000 0.000 0.298 184 S C -0.944 173.590 174.600 -0.110 0.000 1.083 184 S CA -0.841 57.129 58.200 -0.384 0.000 0.995 184 S CB 1.588 64.238 63.200 -0.916 0.000 1.058 184 S HN 0.805 nan 8.310 nan 0.000 0.488 185 R N 2.101 122.636 120.500 0.059 0.000 2.548 185 R HA 0.692 5.032 4.340 0.000 0.000 0.280 185 R C -1.541 174.852 176.300 0.155 0.000 1.061 185 R CA -0.564 55.537 56.100 0.002 0.000 0.915 185 R CB 0.765 31.050 30.300 -0.025 0.000 1.210 185 R HN 0.786 nan 8.270 nan 0.000 0.442 186 F N 0.226 120.223 119.950 0.078 0.000 2.831 186 F HA 0.783 5.310 4.527 0.000 0.000 0.318 186 F C -1.226 174.635 175.800 0.102 0.000 1.174 186 F CA -0.820 57.230 58.000 0.083 0.000 0.918 186 F CB 1.398 40.452 39.000 0.091 0.000 1.364 186 F HN 0.508 nan 8.300 nan 0.000 0.475 187 S N 0.599 116.463 115.700 0.274 0.000 2.540 187 S HA 0.833 5.303 4.470 0.000 0.000 0.275 187 S C -1.997 172.735 174.600 0.219 0.000 1.123 187 S CA -0.546 57.712 58.200 0.098 0.000 0.907 187 S CB 1.698 64.909 63.200 0.018 0.000 1.081 187 S HN 0.886 nan 8.310 nan 0.000 0.476 188 V N 4.546 124.583 119.914 0.206 0.000 2.555 188 V HA 0.618 4.738 4.120 0.000 0.000 0.302 188 V C -2.068 174.133 176.094 0.178 0.000 1.038 188 V CA -1.960 60.464 62.300 0.207 0.000 0.887 188 V CB 1.678 33.679 31.823 0.298 0.000 0.991 188 V HN 0.873 nan 8.190 nan 0.000 0.434 189 P HA -0.001 nan 4.420 nan 0.000 0.271 189 P C -0.770 176.658 177.300 0.213 0.000 1.244 189 P CA -0.230 62.971 63.100 0.168 0.000 0.793 189 P CB 0.415 32.181 31.700 0.110 0.000 0.984 190 Y N 1.646 122.004 120.300 0.096 0.000 2.697 190 Y HA 0.135 4.685 4.550 0.000 0.000 0.349 190 Y C 0.997 176.910 175.900 0.022 0.000 1.120 190 Y CA -0.264 57.855 58.100 0.031 0.000 1.468 190 Y CB -0.369 38.028 38.460 -0.105 0.000 1.182 190 Y HN 0.110 nan 8.280 nan 0.000 0.525 191 V N 3.929 123.688 119.914 -0.260 0.000 3.620 191 V HA 0.369 4.489 4.120 0.000 0.000 0.286 191 V C 1.103 176.941 176.094 -0.426 0.000 1.288 191 V CA 0.151 62.300 62.300 -0.252 0.000 1.178 191 V CB -1.226 30.622 31.823 0.041 0.000 0.986 191 V HN 0.911 nan 8.190 nan 0.000 0.431 192 G N -0.006 108.152 108.800 -1.070 0.000 2.554 192 G HA2 0.322 4.282 3.960 0.000 0.000 0.238 192 G HA3 0.322 4.282 3.960 0.000 0.000 0.238 192 G C 0.549 175.216 174.900 -0.388 0.000 1.259 192 G CA -0.273 44.454 45.100 -0.622 0.000 0.843 192 G HN 0.373 nan 8.290 nan 0.000 0.582 193 L N 1.015 122.151 121.223 -0.146 0.000 2.179 193 L HA 0.129 4.469 4.340 0.000 0.000 0.208 193 L C 2.222 179.051 176.870 -0.068 0.000 1.096 193 L CA 0.994 55.772 54.840 -0.103 0.000 0.779 193 L CB -0.521 41.493 42.059 -0.074 0.000 0.922 193 L HN 0.618 nan 8.230 nan 0.000 0.443 194 A N -0.788 122.012 122.820 -0.033 0.000 2.829 194 A HA 0.315 4.635 4.320 0.000 0.000 0.248 194 A C 1.511 179.108 177.584 0.022 0.000 1.654 194 A CA 0.107 52.129 52.037 -0.026 0.000 0.860 194 A CB 0.192 19.164 19.000 -0.047 0.000 1.696 194 A HN 0.014 nan 8.150 nan 0.000 0.576 195 S N -1.062 114.598 115.700 -0.067 0.000 2.478 195 S HA 0.466 4.936 4.470 0.000 0.000 0.222 195 S C 0.596 175.082 174.600 -0.190 0.000 1.008 195 S CA 0.625 58.758 58.200 -0.111 0.000 0.928 195 S CB -0.089 62.980 63.200 -0.219 0.000 0.781 195 S HN 1.136 nan 8.310 nan 0.000 0.518 196 A N 0.161 122.887 122.820 -0.157 0.000 2.593 196 A HA 0.734 5.054 4.320 0.000 0.000 0.290 196 A C -1.849 175.777 177.584 0.070 0.000 1.126 196 A CA -0.689 51.253 52.037 -0.157 0.000 0.695 196 A CB 0.560 19.486 19.000 -0.123 0.000 1.290 196 A HN 0.150 nan 8.150 nan 0.000 0.414 197 Y N 0.936 121.347 120.300 0.185 0.000 2.304 197 Y HA 0.330 4.880 4.550 0.000 0.000 0.328 197 Y C 0.441 176.467 175.900 0.211 0.000 1.123 197 Y CA -0.431 57.769 58.100 0.166 0.000 1.218 197 Y CB 0.749 39.260 38.460 0.086 0.000 1.207 197 Y HN 0.637 nan 8.280 nan 0.000 0.495 198 N N 1.053 119.958 118.700 0.341 0.000 2.430 198 N HA 0.128 4.868 4.740 0.000 0.000 0.265 198 N C 0.018 175.621 175.510 0.156 0.000 1.100 198 N CA -0.114 53.139 53.050 0.338 0.000 0.961 198 N CB 0.690 39.345 38.487 0.279 0.000 1.075 198 N HN 0.662 nan 8.380 nan 0.000 0.478 199 C N 1.964 121.334 119.300 0.117 0.000 2.448 199 C HA 0.157 4.617 4.460 0.000 0.000 0.280 199 C C 0.177 174.755 174.990 -0.686 0.000 1.398 199 C CA 0.353 59.247 59.018 -0.206 0.000 1.774 199 C CB -1.381 26.290 27.740 -0.115 0.000 1.888 199 C HN 0.586 nan 8.230 nan 0.000 0.519 200 F N -2.158 117.828 119.950 0.061 0.000 2.626 200 F HA 0.511 5.038 4.527 0.000 0.000 0.311 200 F C -0.676 175.197 175.800 0.122 0.000 1.088 200 F CA -1.054 56.974 58.000 0.045 0.000 0.949 200 F CB 1.314 40.313 39.000 -0.001 0.000 1.322 200 F HN -0.107 nan 8.300 nan 0.000 0.461 201 Y N 1.854 122.200 120.300 0.077 0.000 2.287 201 Y HA 0.315 4.865 4.550 0.000 0.000 0.325 201 Y C -1.259 174.545 175.900 -0.161 0.000 1.139 201 Y CA -1.748 56.342 58.100 -0.016 0.000 1.167 201 Y CB 1.184 39.614 38.460 -0.050 0.000 1.158 201 Y HN 0.615 nan 8.280 nan 0.000 0.434 202 D N 3.964 124.071 120.400 -0.487 0.000 2.639 202 D HA 0.547 5.187 4.640 0.000 0.000 0.233 202 D C 0.055 175.950 176.300 -0.675 0.000 1.161 202 D CA 0.477 54.201 54.000 -0.459 0.000 1.003 202 D CB -0.133 40.606 40.800 -0.101 0.000 1.034 202 D HN 0.812 nan 8.370 nan 0.000 0.514 203 G N 0.495 108.507 108.800 -1.313 0.000 2.682 203 G HA2 0.511 4.471 3.960 0.000 0.000 0.303 203 G HA3 0.511 4.471 3.960 0.000 0.000 0.303 203 G C -1.687 172.734 174.900 -0.799 0.000 1.341 203 G CA -0.768 43.730 45.100 -1.005 0.000 0.784 203 G HN 0.177 nan 8.290 nan 0.000 0.497 204 Y N -1.023 119.369 120.300 0.153 0.000 2.662 204 Y HA 0.475 5.025 4.550 0.000 0.000 0.335 204 Y C 1.577 177.685 175.900 0.347 0.000 1.066 204 Y CA -0.130 58.130 58.100 0.267 0.000 1.116 204 Y CB 2.273 40.830 38.460 0.162 0.000 1.308 204 Y HN 0.535 nan 8.280 nan 0.000 0.502 205 S N -0.837 115.166 115.700 0.506 0.000 2.501 205 S HA 0.090 4.560 4.470 0.000 0.000 0.220 205 S C -0.064 174.818 174.600 0.471 0.000 0.997 205 S CA 0.814 59.248 58.200 0.389 0.000 0.919 205 S CB -0.482 62.885 63.200 0.277 0.000 0.778 205 S HN 0.828 nan 8.310 nan 0.000 0.523 206 H N -0.842 118.348 119.070 0.201 0.000 2.917 206 H HA 0.353 4.909 4.556 0.000 0.000 0.299 206 H C -2.215 173.180 175.328 0.111 0.000 1.418 206 H CA -1.217 54.911 56.048 0.132 0.000 1.138 206 H CB -0.445 29.365 29.762 0.081 0.000 1.830 206 H HN -0.010 nan 8.280 nan 0.000 0.514 207 D N 1.320 121.703 120.400 -0.028 0.000 2.608 207 D HA 0.119 4.759 4.640 0.000 0.000 0.224 207 D C -0.536 175.580 176.300 -0.308 0.000 1.123 207 D CA 0.335 54.247 54.000 -0.146 0.000 1.030 207 D CB 0.345 41.117 40.800 -0.047 0.000 1.093 207 D HN 0.392 nan 8.370 nan 0.000 0.497 208 D N -0.366 119.700 120.400 -0.558 0.000 2.217 208 D HA 0.363 5.003 4.640 0.000 0.000 0.248 208 D C 0.780 176.883 176.300 -0.327 0.000 1.008 208 D CA -0.813 52.903 54.000 -0.473 0.000 0.914 208 D CB 1.596 41.986 40.800 -0.683 0.000 1.182 208 D HN 0.081 nan 8.370 nan 0.000 0.451 209 A N 2.146 124.842 122.820 -0.207 0.000 2.123 209 A HA 0.040 4.360 4.320 0.000 0.000 0.214 209 A C 1.147 178.637 177.584 -0.156 0.000 1.152 209 A CA 0.702 52.630 52.037 -0.181 0.000 0.728 209 A CB 0.007 18.938 19.000 -0.116 0.000 0.814 209 A HN 0.539 nan 8.150 nan 0.000 0.464 210 E N -0.581 119.549 120.200 -0.117 0.000 2.714 210 E HA 0.088 4.438 4.350 0.000 0.000 0.219 210 E C 0.147 176.746 176.600 -0.002 0.000 0.979 210 E CA 0.015 56.386 56.400 -0.048 0.000 1.092 210 E CB 0.129 29.821 29.700 -0.013 0.000 1.049 210 E HN 0.354 nan 8.360 nan 0.000 0.487 211 T N 0.825 115.359 114.554 -0.033 0.000 2.813 211 T HA 0.059 4.409 4.350 0.000 0.000 0.297 211 T C 0.453 175.296 174.700 0.239 0.000 1.036 211 T CA -0.260 61.914 62.100 0.123 0.000 1.044 211 T CB 0.757 69.708 68.868 0.138 0.000 0.993 211 T HN -0.165 nan 8.240 nan 0.000 0.535 212 Q N 1.536 121.498 119.800 0.270 0.000 2.392 212 Q HA 0.168 4.508 4.340 0.000 0.000 0.262 212 Q C -0.814 175.432 176.000 0.410 0.000 1.003 212 Q CA 0.134 56.107 55.803 0.283 0.000 0.888 212 Q CB 0.632 29.484 28.738 0.191 0.000 1.260 212 Q HN 0.742 nan 8.270 nan 0.000 0.435 213 Y N -0.612 119.808 120.300 0.199 0.000 2.457 213 Y HA 0.455 5.005 4.550 0.000 0.000 0.333 213 Y C 1.170 177.040 175.900 -0.049 0.000 1.119 213 Y CA 0.548 58.625 58.100 -0.037 0.000 1.143 213 Y CB 1.331 39.783 38.460 -0.014 0.000 1.230 213 Y HN 0.788 nan 8.280 nan 0.000 0.469 214 G N 4.057 112.454 108.800 -0.670 0.000 2.779 214 G HA2 -0.334 3.626 3.960 0.000 0.000 0.230 214 G HA3 -0.334 3.626 3.960 0.000 0.000 0.230 214 G C 0.209 175.059 174.900 -0.082 0.000 1.243 214 G CA 0.300 45.109 45.100 -0.485 0.000 0.769 214 G HN 0.728 nan 8.290 nan 0.000 0.516 215 I N 2.537 123.097 120.570 -0.016 0.000 2.598 215 I HA 0.392 4.562 4.170 0.000 0.000 0.284 215 I C 0.718 176.844 176.117 0.015 0.000 1.140 215 I CA 1.142 62.444 61.300 0.004 0.000 1.420 215 I CB 0.911 38.925 38.000 0.024 0.000 1.387 215 I HN 0.340 nan 8.210 nan 0.000 0.553 216 T N 4.667 119.199 114.554 -0.037 0.000 2.896 216 T HA 0.336 4.686 4.350 0.000 0.000 0.297 216 T C 0.949 175.598 174.700 -0.086 0.000 1.108 216 T CA -0.691 61.348 62.100 -0.103 0.000 1.004 216 T CB 1.676 70.327 68.868 -0.362 0.000 1.159 216 T HN 0.341 nan 8.240 nan 0.000 0.499 217 V N 2.478 122.346 119.914 -0.076 0.000 2.913 217 V HA 0.105 4.225 4.120 0.000 0.000 0.260 217 V C 2.377 178.459 176.094 -0.020 0.000 1.098 217 V CA 1.122 63.416 62.300 -0.011 0.000 1.121 217 V CB -1.232 30.576 31.823 -0.026 0.000 0.714 217 V HN 0.816 nan 8.190 nan 0.000 0.487 218 L N 0.283 121.443 121.223 -0.105 0.000 2.447 218 L HA -0.091 4.249 4.340 0.000 0.000 0.225 218 L C 2.462 179.381 176.870 0.082 0.000 1.148 218 L CA 1.461 56.270 54.840 -0.052 0.000 0.808 218 L CB -0.502 41.453 42.059 -0.173 0.000 0.928 218 L HN 0.546 nan 8.230 nan 0.000 0.448 219 A N -2.888 119.954 122.820 0.037 0.000 2.259 219 A HA 0.019 4.339 4.320 0.000 0.000 0.213 219 A C 0.895 178.403 177.584 -0.127 0.000 1.209 219 A CA -0.267 51.742 52.037 -0.046 0.000 0.910 219 A CB -0.116 18.815 19.000 -0.116 0.000 0.946 219 A HN 0.271 nan 8.150 nan 0.000 0.497 220 H N 0.293 119.296 119.070 -0.112 0.000 3.125 220 H HA 0.169 4.725 4.556 0.000 0.000 0.310 220 H C 0.191 175.454 175.328 -0.107 0.000 0.980 220 H CA 0.744 56.714 56.048 -0.131 0.000 1.422 220 H CB 0.456 30.154 29.762 -0.107 0.000 1.432 220 H HN 0.312 nan 8.280 nan 0.000 0.577 221 M N 3.859 123.443 119.600 -0.026 0.000 2.416 221 M HA 0.185 4.665 4.480 0.000 0.000 0.337 221 M C 0.786 177.198 176.300 0.188 0.000 1.074 221 M CA 0.552 55.907 55.300 0.091 0.000 0.968 221 M CB 0.848 33.389 32.600 -0.099 0.000 1.472 221 M HN 0.911 nan 8.290 nan 0.000 0.539 222 G N 0.686 109.649 108.800 0.272 0.000 2.500 222 G HA2 -0.111 3.849 3.960 0.000 0.000 0.209 222 G HA3 -0.111 3.849 3.960 0.000 0.000 0.209 222 G C -0.785 173.934 174.900 -0.301 0.000 1.283 222 G CA -0.270 44.815 45.100 -0.026 0.000 0.960 222 G HN 0.362 nan 8.290 nan 0.000 0.528 223 S N -1.488 113.872 115.700 -0.566 0.000 2.567 223 S HA 0.735 5.205 4.470 0.000 0.000 0.270 223 S C -0.967 173.340 174.600 -0.488 0.000 1.152 223 S CA 0.582 58.479 58.200 -0.506 0.000 0.835 223 S CB 1.510 64.509 63.200 -0.335 0.000 1.115 223 S HN 1.723 nan 8.310 nan 0.000 0.459 224 M N 3.258 122.673 119.600 -0.309 0.000 2.378 224 M HA 0.807 5.287 4.480 0.000 0.000 0.289 224 M C -1.639 174.437 176.300 -0.374 0.000 1.136 224 M CA -0.401 54.721 55.300 -0.296 0.000 0.917 224 M CB 1.904 34.437 32.600 -0.111 0.000 1.669 224 M HN 0.809 nan 8.290 nan 0.000 0.461 225 A N 3.970 126.533 122.820 -0.429 0.000 2.331 225 A HA 0.845 5.165 4.320 0.000 0.000 0.320 225 A C -1.808 175.659 177.584 -0.195 0.000 1.138 225 A CA -0.424 51.498 52.037 -0.192 0.000 0.790 225 A CB 0.562 19.483 19.000 -0.131 0.000 1.206 225 A HN 0.734 nan 8.150 nan 0.000 0.470 226 F N 1.306 121.542 119.950 0.476 0.000 2.522 226 F HA 0.833 5.361 4.527 0.000 0.000 0.324 226 F C 0.671 176.641 175.800 0.283 0.000 1.077 226 F CA -0.405 57.802 58.000 0.346 0.000 0.944 226 F CB 2.157 41.308 39.000 0.252 0.000 1.175 226 F HN 0.829 nan 8.300 nan 0.000 0.468 227 R N 1.447 122.076 120.500 0.215 0.000 2.716 227 R HA 0.700 5.040 4.340 0.000 0.000 0.271 227 R C -2.188 174.097 176.300 -0.025 0.000 1.028 227 R CA -0.861 55.247 56.100 0.014 0.000 0.883 227 R CB 1.322 31.316 30.300 -0.509 0.000 1.250 227 R HN 0.639 nan 8.270 nan 0.000 0.465 228 I N 2.255 122.811 120.570 -0.023 0.000 2.428 228 I HA 0.176 4.346 4.170 0.000 0.000 0.296 228 I C 0.911 177.053 176.117 0.042 0.000 0.985 228 I CA -0.824 60.453 61.300 -0.039 0.000 1.260 228 I CB 2.092 40.036 38.000 -0.093 0.000 1.389 228 I HN 0.507 nan 8.210 nan 0.000 0.484 229 V N 4.160 124.117 119.914 0.073 0.000 2.878 229 V HA -0.073 4.047 4.120 0.000 0.000 0.250 229 V C 0.688 176.902 176.094 0.201 0.000 1.075 229 V CA 0.658 63.070 62.300 0.187 0.000 1.096 229 V CB -0.812 31.125 31.823 0.190 0.000 0.724 229 V HN 0.724 nan 8.190 nan 0.000 0.467 230 N N 1.276 120.014 118.700 0.063 0.000 2.441 230 N HA 0.061 4.801 4.740 0.000 0.000 0.251 230 N C 0.281 175.763 175.510 -0.046 0.000 1.242 230 N CA 0.152 53.211 53.050 0.015 0.000 0.898 230 N CB 0.309 38.778 38.487 -0.030 0.000 1.100 230 N HN 0.332 nan 8.380 nan 0.000 0.443 231 E N 0.543 120.736 120.200 -0.012 0.000 2.405 231 E HA 0.027 4.377 4.350 0.000 0.000 0.253 231 E C -0.119 176.380 176.600 -0.169 0.000 1.257 231 E CA -0.230 56.128 56.400 -0.071 0.000 0.960 231 E CB 0.156 29.831 29.700 -0.041 0.000 1.077 231 E HN 0.718 nan 8.360 nan 0.000 0.512 232 H N -1.274 117.695 119.070 -0.168 0.000 2.525 232 H HA 0.288 4.844 4.556 0.000 0.000 0.339 232 H C -0.396 174.846 175.328 -0.144 0.000 1.109 232 H CA -0.592 55.342 56.048 -0.189 0.000 1.352 232 H CB 0.704 30.344 29.762 -0.204 0.000 1.461 232 H HN 0.106 nan 8.280 nan 0.000 0.533 233 D N 1.573 121.869 120.400 -0.173 0.000 2.506 233 D HA -0.020 4.620 4.640 0.000 0.000 0.272 233 D C 1.129 177.347 176.300 -0.136 0.000 1.214 233 D CA -0.534 53.343 54.000 -0.206 0.000 1.067 233 D CB 0.856 41.450 40.800 -0.344 0.000 1.117 233 D HN 0.901 nan 8.370 nan 0.000 0.578 234 E N -0.256 119.840 120.200 -0.172 0.000 2.106 234 E HA -0.126 4.224 4.350 0.000 0.000 0.192 234 E C 0.607 177.120 176.600 -0.145 0.000 0.984 234 E CA 0.757 57.107 56.400 -0.083 0.000 0.806 234 E CB 0.128 29.814 29.700 -0.023 0.000 0.750 234 E HN 0.496 nan 8.360 nan 0.000 0.458 235 H N -0.400 118.602 119.070 -0.113 0.000 2.497 235 H HA 0.430 4.986 4.556 0.000 0.000 0.331 235 H C -0.333 174.937 175.328 -0.096 0.000 1.457 235 H CA -0.676 55.299 56.048 -0.122 0.000 1.459 235 H CB 0.518 30.175 29.762 -0.176 0.000 1.728 235 H HN -0.147 nan 8.280 nan 0.000 0.691 236 K N 0.004 120.469 120.400 0.108 0.000 2.156 236 K HA 0.345 4.665 4.320 0.000 0.000 0.250 236 K C -1.174 175.491 176.600 0.108 0.000 0.955 236 K CA -0.570 55.730 56.287 0.021 0.000 0.855 236 K CB 1.490 33.979 32.500 -0.019 0.000 1.101 236 K HN 0.694 nan 8.250 nan 0.000 0.434 237 T N 3.237 117.814 114.554 0.038 0.000 2.928 237 T HA 0.347 4.697 4.350 0.000 0.000 0.296 237 T C -1.233 173.457 174.700 -0.018 0.000 1.000 237 T CA -0.686 61.441 62.100 0.044 0.000 0.989 237 T CB 0.903 69.812 68.868 0.068 0.000 1.005 237 T HN 0.279 nan 8.240 nan 0.000 0.442 238 L N 3.601 124.810 121.223 -0.024 0.000 2.275 238 L HA 0.599 4.939 4.340 0.000 0.000 0.288 238 L C -0.332 176.514 176.870 -0.040 0.000 1.046 238 L CA -0.314 54.501 54.840 -0.041 0.000 0.805 238 L CB 1.413 43.446 42.059 -0.044 0.000 1.193 238 L HN 0.420 nan 8.230 nan 0.000 0.426 239 V N 3.793 123.677 119.914 -0.050 0.000 2.448 239 V HA 0.486 4.606 4.120 0.000 0.000 0.295 239 V C -0.195 175.856 176.094 -0.072 0.000 1.025 239 V CA -0.923 61.346 62.300 -0.051 0.000 0.859 239 V CB 1.891 33.683 31.823 -0.051 0.000 0.988 239 V HN 0.678 nan 8.190 nan 0.000 0.431 240 K N 5.221 125.576 120.400 -0.074 0.000 2.323 240 K HA 0.654 4.974 4.320 0.000 0.000 0.259 240 K C -1.210 175.312 176.600 -0.131 0.000 0.947 240 K CA -0.471 55.748 56.287 -0.113 0.000 0.819 240 K CB 1.341 33.781 32.500 -0.099 0.000 1.109 240 K HN 0.630 nan 8.250 nan 0.000 0.429 241 I N 4.520 124.953 120.570 -0.228 0.000 2.336 241 I HA 0.341 4.511 4.170 0.000 0.000 0.292 241 I C -0.048 175.874 176.117 -0.325 0.000 0.991 241 I CA -0.742 60.387 61.300 -0.285 0.000 1.227 241 I CB 1.471 39.135 38.000 -0.560 0.000 1.366 241 I HN 0.498 nan 8.210 nan 0.000 0.466 242 R N 5.185 125.567 120.500 -0.197 0.000 2.360 242 R HA 0.547 4.887 4.340 0.000 0.000 0.318 242 R C -1.222 174.923 176.300 -0.259 0.000 0.950 242 R CA -0.676 55.258 56.100 -0.276 0.000 0.837 242 R CB 2.108 32.320 30.300 -0.145 0.000 1.165 242 R HN 0.336 nan 8.270 nan 0.000 0.458 243 V N 4.952 124.633 119.914 -0.388 0.000 2.383 243 V HA 0.285 4.405 4.120 0.000 0.000 0.275 243 V C -0.676 175.237 176.094 -0.303 0.000 1.036 243 V CA -0.535 61.651 62.300 -0.189 0.000 0.889 243 V CB 0.625 32.318 31.823 -0.218 0.000 0.985 243 V HN 0.572 nan 8.190 nan 0.000 0.459 244 Y N 3.464 123.816 120.300 0.087 0.000 2.387 244 Y HA 0.554 5.104 4.550 0.000 0.000 0.336 244 Y C 0.295 176.286 175.900 0.153 0.000 1.067 244 Y CA -0.541 57.606 58.100 0.079 0.000 1.114 244 Y CB 1.324 39.785 38.460 0.001 0.000 1.208 244 Y HN 0.630 nan 8.280 nan 0.000 0.458 245 H N 3.794 122.934 119.070 0.115 0.000 2.589 245 H HA 0.514 5.070 4.556 0.000 0.000 0.351 245 H C -1.459 173.791 175.328 -0.129 0.000 1.074 245 H CA -0.975 55.042 56.048 -0.052 0.000 1.203 245 H CB 1.561 31.327 29.762 0.006 0.000 1.558 245 H HN 0.817 nan 8.280 nan 0.000 0.522 246 R N 3.533 123.596 120.500 -0.728 0.000 2.439 246 R HA 0.583 4.923 4.340 0.000 0.000 0.310 246 R C -1.123 174.711 176.300 -0.778 0.000 0.955 246 R CA -0.726 55.051 56.100 -0.539 0.000 0.853 246 R CB 1.197 31.291 30.300 -0.344 0.000 1.171 246 R HN 0.668 nan 8.270 nan 0.000 0.449 247 A N 4.764 127.225 122.820 -0.599 0.000 2.409 247 A HA 0.327 4.647 4.320 0.000 0.000 0.262 247 A C -0.666 176.696 177.584 -0.370 0.000 1.113 247 A CA -0.317 51.370 52.037 -0.585 0.000 0.790 247 A CB 0.315 18.791 19.000 -0.874 0.000 1.046 247 A HN 0.793 nan 8.150 nan 0.000 0.496 248 K N 1.460 121.670 120.400 -0.316 0.000 2.422 248 K HA 0.609 4.930 4.320 0.000 0.000 0.251 248 K C -0.907 175.437 176.600 -0.428 0.000 0.933 248 K CA -0.913 55.099 56.287 -0.459 0.000 0.798 248 K CB 1.129 33.248 32.500 -0.636 0.000 1.238 248 K HN 0.848 nan 8.250 nan 0.000 0.428 249 H N -0.977 118.102 119.070 0.016 0.000 2.960 249 H HA -0.112 4.444 4.556 0.000 0.000 0.325 249 H C -0.725 174.629 175.328 0.044 0.000 1.301 249 H CA -0.122 55.941 56.048 0.024 0.000 1.190 249 H CB -1.655 28.129 29.762 0.037 0.000 1.462 249 H HN 0.317 nan 8.280 nan 0.000 0.442 250 V N 0.799 120.774 119.914 0.102 0.000 2.686 250 V HA 0.177 4.297 4.120 0.000 0.000 0.295 250 V C 0.777 176.835 176.094 -0.061 0.000 1.055 250 V CA 0.313 62.661 62.300 0.079 0.000 1.050 250 V CB 1.701 33.529 31.823 0.009 0.000 0.984 250 V HN 0.452 nan 8.190 nan 0.000 0.482 251 E N 2.128 122.247 120.200 -0.136 0.000 2.278 251 E HA 0.702 5.052 4.350 0.000 0.000 0.272 251 E C -1.030 175.137 176.600 -0.722 0.000 0.890 251 E CA -0.492 55.610 56.400 -0.496 0.000 0.770 251 E CB 1.895 31.310 29.700 -0.475 0.000 1.212 251 E HN 0.881 nan 8.360 nan 0.000 0.415 252 A N 4.519 126.794 122.820 -0.908 0.000 2.371 252 A HA 0.696 5.016 4.320 0.000 0.000 0.311 252 A C -1.513 175.725 177.584 -0.578 0.000 1.068 252 A CA -0.648 50.980 52.037 -0.682 0.000 0.744 252 A CB 1.050 19.335 19.000 -1.192 0.000 1.239 252 A HN 0.566 nan 8.150 nan 0.000 0.435 253 W N 1.774 123.139 121.300 0.109 0.000 2.781 253 W HA 0.486 5.146 4.660 0.000 0.000 0.345 253 W C -0.292 176.381 176.519 0.256 0.000 1.085 253 W CA -0.786 56.673 57.345 0.190 0.000 1.198 253 W CB 1.143 30.759 29.460 0.261 0.000 1.423 253 W HN 0.589 nan 8.180 nan 0.000 0.532 254 I N 1.657 122.486 120.570 0.431 0.000 7.874 254 I HA -0.216 3.954 4.170 0.000 0.000 0.126 254 I C -2.196 174.071 176.117 0.250 0.000 1.833 254 I CA -0.291 61.181 61.300 0.288 0.000 2.070 254 I CB -1.857 36.278 38.000 0.224 0.000 3.702 254 I HN -0.040 nan 8.210 nan 0.000 0.179 255 P HA 0.292 nan 4.420 nan 0.000 0.269 255 P C -0.159 177.150 177.300 0.014 0.000 1.215 255 P CA 0.191 63.365 63.100 0.124 0.000 0.780 255 P CB 0.833 32.593 31.700 0.100 0.000 0.898 256 R N 0.774 121.234 120.500 -0.067 0.000 2.905 256 R HA 0.801 5.141 4.340 0.000 0.000 0.260 256 R C -0.551 175.688 176.300 -0.101 0.000 1.086 256 R CA -1.340 54.699 56.100 -0.101 0.000 0.978 256 R CB 0.707 30.902 30.300 -0.176 0.000 1.215 256 R HN 0.373 nan 8.270 nan 0.000 0.480 257 A N 1.865 124.627 122.820 -0.098 0.000 2.511 257 A HA 0.334 4.654 4.320 0.000 0.000 0.242 257 A C -1.891 175.652 177.584 -0.069 0.000 1.069 257 A CA -0.892 51.098 52.037 -0.078 0.000 0.763 257 A CB -0.654 18.298 19.000 -0.079 0.000 1.001 257 A HN 0.476 nan 8.150 nan 0.000 0.498 258 P HA 0.203 nan 4.420 nan 0.000 0.272 258 P C -0.124 177.161 177.300 -0.026 0.000 1.230 258 P CA -0.473 62.611 63.100 -0.026 0.000 0.788 258 P CB 0.396 32.084 31.700 -0.020 0.000 0.949 259 R N 0.933 121.432 120.500 -0.001 0.000 2.449 259 R HA 0.258 4.598 4.340 0.000 0.000 0.296 259 R C 0.820 177.054 176.300 -0.111 0.000 1.047 259 R CA 0.184 56.248 56.100 -0.060 0.000 1.018 259 R CB 0.132 30.360 30.300 -0.120 0.000 0.962 259 R HN 0.584 nan 8.270 nan 0.000 0.428 260 A N 5.907 128.638 122.820 -0.149 0.000 1.938 260 A HA 0.204 4.524 4.320 0.000 0.000 0.207 260 A C 0.570 178.045 177.584 -0.182 0.000 1.292 260 A CA 0.101 52.051 52.037 -0.145 0.000 0.700 260 A CB 0.080 18.994 19.000 -0.143 0.000 0.947 260 A HN 0.558 nan 8.150 nan 0.000 0.476 261 L N 0.821 121.894 121.223 -0.249 0.000 2.454 261 L HA 0.328 4.668 4.340 0.000 0.000 0.256 261 L C -2.164 174.561 176.870 -0.241 0.000 1.136 261 L CA -2.219 52.484 54.840 -0.228 0.000 0.804 261 L CB 0.144 42.011 42.059 -0.319 0.000 1.181 261 L HN 0.131 nan 8.230 nan 0.000 0.469 262 P HA 0.089 nan 4.420 nan 0.000 0.272 262 P C -1.377 175.853 177.300 -0.116 0.000 1.240 262 P CA -0.087 62.947 63.100 -0.110 0.000 0.791 262 P CB 0.390 32.093 31.700 0.006 0.000 0.978 263 Y N -0.462 119.885 120.300 0.079 0.000 2.376 263 Y HA 0.301 4.851 4.550 0.000 0.000 0.325 263 Y C 1.932 177.878 175.900 0.077 0.000 1.199 263 Y CA 0.323 58.474 58.100 0.085 0.000 1.206 263 Y CB 1.190 39.688 38.460 0.064 0.000 1.229 263 Y HN 0.415 nan 8.280 nan 0.000 0.480 264 T N -3.702 111.009 114.554 0.263 0.000 3.010 264 T HA 0.266 4.616 4.350 0.000 0.000 0.252 264 T C 0.266 175.043 174.700 0.128 0.000 0.963 264 T CA 0.209 62.404 62.100 0.158 0.000 0.952 264 T CB 0.181 69.119 68.868 0.117 0.000 1.182 264 T HN 0.398 nan 8.240 nan 0.000 0.495 265 S N -0.304 115.478 115.700 0.136 0.000 2.546 265 S HA 0.665 5.135 4.470 0.000 0.000 0.274 265 S C -1.106 173.522 174.600 0.047 0.000 1.121 265 S CA -0.872 57.377 58.200 0.082 0.000 0.887 265 S CB 1.243 64.493 63.200 0.083 0.000 1.094 265 S HN 0.403 nan 8.310 nan 0.000 0.474 266 I N 3.482 124.058 120.570 0.010 0.000 2.587 266 I HA 0.313 4.483 4.170 0.000 0.000 0.284 266 I C 1.475 177.577 176.117 -0.025 0.000 1.134 266 I CA 1.592 62.872 61.300 -0.034 0.000 1.410 266 I CB 0.494 38.472 38.000 -0.037 0.000 1.392 266 I HN 1.084 nan 8.210 nan 0.000 0.545 267 G N 5.066 113.837 108.800 -0.049 0.000 2.176 267 G HA2 -0.220 3.740 3.960 0.000 0.000 0.253 267 G HA3 -0.220 3.740 3.960 0.000 0.000 0.253 267 G C 0.182 175.085 174.900 0.005 0.000 0.979 267 G CA -0.202 44.871 45.100 -0.046 0.000 0.641 267 G HN 0.578 nan 8.290 nan 0.000 0.530 268 R N -0.229 120.307 120.500 0.060 0.000 2.854 268 R HA 0.715 5.055 4.340 0.000 0.000 0.271 268 R C 1.003 177.412 176.300 0.180 0.000 0.996 268 R CA -0.129 56.038 56.100 0.112 0.000 0.961 268 R CB 0.333 30.706 30.300 0.121 0.000 1.182 268 R HN 0.458 nan 8.270 nan 0.000 0.479 269 T N -2.529 112.156 114.554 0.219 0.000 3.113 269 T HA 0.000 4.350 4.350 0.000 0.000 0.256 269 T C 0.309 175.170 174.700 0.269 0.000 1.131 269 T CA -0.261 62.006 62.100 0.279 0.000 1.074 269 T CB -0.312 68.730 68.868 0.291 0.000 0.944 269 T HN 0.462 nan 8.240 nan 0.000 0.516 270 N N 3.122 121.944 118.700 0.203 0.000 2.293 270 N HA 0.082 4.822 4.740 0.000 0.000 0.253 270 N C -0.482 175.146 175.510 0.196 0.000 1.248 270 N CA 0.240 53.366 53.050 0.127 0.000 0.845 270 N CB -0.004 38.519 38.487 0.061 0.000 1.073 270 N HN 0.686 nan 8.380 nan 0.000 0.464 271 Y N -0.837 119.494 120.300 0.051 0.000 2.549 271 Y HA 0.702 5.252 4.550 0.000 0.000 0.339 271 Y C -2.523 173.393 175.900 0.027 0.000 1.053 271 Y CA -2.950 55.163 58.100 0.022 0.000 1.105 271 Y CB 0.083 38.537 38.460 -0.010 0.000 1.258 271 Y HN 0.357 nan 8.280 nan 0.000 0.478 272 P HA 0.158 nan 4.420 nan 0.000 0.275 272 P C -1.227 176.120 177.300 0.078 0.000 1.228 272 P CA -0.492 62.659 63.100 0.085 0.000 0.786 272 P CB 1.358 33.114 31.700 0.093 0.000 0.927 273 K N 1.850 122.261 120.400 0.018 0.000 2.202 273 K HA 0.128 4.448 4.320 0.000 0.000 0.264 273 K C 0.352 176.980 176.600 0.047 0.000 1.010 273 K CA -0.530 55.769 56.287 0.020 0.000 0.940 273 K CB 0.053 32.550 32.500 -0.005 0.000 0.983 273 K HN 0.471 nan 8.250 nan 0.000 0.475 274 N N 0.702 119.434 118.700 0.053 0.000 2.607 274 N HA -0.188 4.552 4.740 0.000 0.000 0.285 274 N C -0.487 175.056 175.510 0.055 0.000 1.151 274 N CA 0.821 53.898 53.050 0.046 0.000 0.749 274 N CB -1.073 37.432 38.487 0.030 0.000 0.923 274 N HN 0.700 nan 8.380 nan 0.000 0.552 275 T N -0.096 114.502 114.554 0.075 0.000 2.893 275 T HA 0.380 4.730 4.350 0.000 0.000 0.279 275 T C 0.125 174.847 174.700 0.037 0.000 0.991 275 T CA -0.438 61.703 62.100 0.068 0.000 0.950 275 T CB 1.574 70.511 68.868 0.116 0.000 1.223 275 T HN 0.307 nan 8.240 nan 0.000 0.585 276 E N 0.895 121.106 120.200 0.018 0.000 2.249 276 E HA 0.433 4.783 4.350 0.000 0.000 0.263 276 E C -2.446 174.151 176.600 -0.006 0.000 0.950 276 E CA -2.164 54.240 56.400 0.007 0.000 0.827 276 E CB 1.130 30.832 29.700 0.004 0.000 1.220 276 E HN 0.408 nan 8.360 nan 0.000 0.411 277 P HA -0.085 nan 4.420 nan 0.000 0.262 277 P C 0.191 177.476 177.300 -0.025 0.000 1.182 277 P CA 0.160 63.249 63.100 -0.017 0.000 0.761 277 P CB 0.581 32.274 31.700 -0.012 0.000 0.795 278 V N 4.029 123.920 119.914 -0.039 0.000 3.354 278 V HA 0.145 4.265 4.120 0.000 0.000 0.258 278 V C 0.627 176.699 176.094 -0.035 0.000 1.159 278 V CA 0.426 62.700 62.300 -0.044 0.000 1.125 278 V CB -0.341 31.440 31.823 -0.070 0.000 0.774 278 V HN 0.336 nan 8.190 nan 0.000 0.464 279 I N 2.059 122.610 120.570 -0.032 0.000 2.325 279 I HA 0.262 4.432 4.170 0.000 0.000 0.291 279 I C 0.417 176.523 176.117 -0.018 0.000 1.019 279 I CA -0.232 61.053 61.300 -0.025 0.000 1.302 279 I CB 0.905 38.890 38.000 -0.026 0.000 1.401 279 I HN 0.054 nan 8.210 nan 0.000 0.485 280 K N 6.346 126.738 120.400 -0.014 0.000 2.453 280 K HA -0.011 4.309 4.320 0.000 0.000 0.280 280 K C 0.176 176.770 176.600 -0.010 0.000 1.045 280 K CA 0.212 56.493 56.287 -0.010 0.000 1.059 280 K CB 0.429 32.925 32.500 -0.007 0.000 0.901 280 K HN 0.449 nan 8.250 nan 0.000 0.475 281 K N 3.968 124.362 120.400 -0.009 0.000 2.350 281 K HA 0.046 4.366 4.320 0.000 0.000 0.279 281 K C -0.104 176.491 176.600 -0.009 0.000 1.027 281 K CA -0.362 55.919 56.287 -0.010 0.000 0.969 281 K CB 0.652 33.147 32.500 -0.009 0.000 0.954 281 K HN 0.422 nan 8.250 nan 0.000 0.474 282 R N 2.892 123.384 120.500 -0.012 0.000 2.679 282 R HA -0.042 4.298 4.340 0.000 0.000 0.268 282 R C 0.179 176.472 176.300 -0.012 0.000 1.044 282 R CA 0.344 56.436 56.100 -0.013 0.000 1.105 282 R CB 0.469 30.756 30.300 -0.021 0.000 0.989 282 R HN 0.526 nan 8.270 nan 0.000 0.447 283 K N 2.232 122.627 120.400 -0.009 0.000 2.229 283 K HA 0.234 4.554 4.320 0.000 0.000 0.247 283 K C -0.423 176.169 176.600 -0.013 0.000 1.117 283 K CA 0.107 56.389 56.287 -0.008 0.000 1.036 283 K CB 0.070 32.568 32.500 -0.003 0.000 1.654 283 K HN 0.862 nan 8.250 nan 0.000 0.405 284 G N 2.062 110.850 108.800 -0.019 0.000 2.346 284 G HA2 -0.131 3.829 3.960 0.000 0.000 0.294 284 G HA3 -0.131 3.829 3.960 0.000 0.000 0.294 284 G C -1.313 173.565 174.900 -0.037 0.000 1.294 284 G CA -0.975 44.108 45.100 -0.029 0.000 0.962 284 G HN 0.445 nan 8.290 nan 0.000 0.508 285 D N -0.866 119.504 120.400 -0.051 0.000 2.335 285 D HA 0.155 4.795 4.640 0.000 0.000 0.236 285 D C 1.841 178.100 176.300 -0.069 0.000 1.297 285 D CA -0.050 53.914 54.000 -0.059 0.000 0.906 285 D CB 0.865 41.611 40.800 -0.091 0.000 1.164 285 D HN 0.342 nan 8.370 nan 0.000 0.469 286 I N 0.527 121.059 120.570 -0.063 0.000 2.394 286 I HA -0.250 3.920 4.170 0.000 0.000 0.251 286 I C 1.636 177.688 176.117 -0.108 0.000 1.136 286 I CA 1.202 62.462 61.300 -0.066 0.000 1.425 286 I CB 0.175 38.145 38.000 -0.050 0.000 1.079 286 I HN 0.222 nan 8.210 nan 0.000 0.425 287 K N 0.494 120.815 120.400 -0.131 0.000 2.439 287 K HA 0.034 4.354 4.320 0.000 0.000 0.197 287 K C 0.858 177.242 176.600 -0.359 0.000 1.041 287 K CA 0.048 56.208 56.287 -0.211 0.000 0.970 287 K CB -0.101 32.299 32.500 -0.167 0.000 0.773 287 K HN 0.153 nan 8.250 nan 0.000 0.479 288 S N 0.433 115.976 115.700 -0.261 0.000 2.566 288 S HA 0.065 4.535 4.470 0.000 0.000 0.280 288 S C -0.134 174.271 174.600 -0.325 0.000 1.343 288 S CA -0.223 57.819 58.200 -0.263 0.000 1.036 288 S CB 0.169 63.305 63.200 -0.108 0.000 0.866 288 S HN 0.062 nan 8.310 nan 0.000 0.526 289 Y N 0.000 120.297 120.300 -0.006 0.000 2.660 289 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 289 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 289 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 289 Y HN 0.000 nan 8.280 nan 0.000 0.758