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 1hri_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 VLNHMGSMAF 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 0.176 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 1.610 121.618 119.914 0.157 0.000 2.546 18 V HA 0.877 4.997 4.120 0.000 0.000 0.284 18 V C 0.995 177.097 176.094 0.012 0.000 1.050 18 V CA 0.517 62.879 62.300 0.103 0.000 0.981 18 V CB 1.052 32.889 31.823 0.024 0.000 0.990 18 V HN 1.114 nan 8.190 nan 0.000 0.474 19 A N 4.240 127.035 122.820 -0.042 0.000 2.030 19 A HA 0.423 4.743 4.320 0.000 0.000 0.215 19 A C 1.226 178.777 177.584 -0.055 0.000 1.164 19 A CA 0.872 52.888 52.037 -0.035 0.000 0.697 19 A CB -0.325 18.656 19.000 -0.032 0.000 0.827 19 A HN 1.798 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 -0.078 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 -0.052 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 4.719 3.960 0.000 0.000 0.206 24 G HA3 0.758 4.719 3.960 0.000 0.000 0.206 24 G C -3.053 171.849 174.900 0.002 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 0.090 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 55.620 56.048 -0.002 0.000 1.454 27 H CB 0.496 30.256 29.762 -0.002 0.000 1.716 27 H HN 0.634 nan 8.280 nan 0.000 0.538 28 T N -0.294 114.370 114.554 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 0.110 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 0.002 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 -0.002 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 0.170 177.040 176.870 0.001 0.000 1.044 34 L CA -0.029 54.812 54.840 0.000 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 0.002 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 0.001 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 1.671 176.376 174.700 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 0.211 175.116 174.900 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 0.008 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 0.009 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 0.004 0.000 0.992 42 T CB -0.079 68.791 68.868 0.003 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 0.003 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 -0.001 0.000 2.649 45 V HA 0.208 4.328 4.120 0.000 0.000 0.292 45 V C 0.890 176.981 176.094 -0.005 0.000 1.055 45 V CA -0.172 62.126 62.300 -0.003 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 4.782 126.001 121.223 -0.007 0.000 2.323 46 L HA 0.454 4.794 4.340 0.000 0.000 0.265 46 L C -1.724 175.138 176.870 -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 64.432 63.100 -0.019 0.000 0.849 47 P CB 0.127 31.813 31.700 -0.024 0.000 0.787 48 S N -2.150 113.539 115.700 -0.019 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 1.429 177.724 176.300 -0.007 0.000 1.068 49 D CA 0.874 54.870 54.000 -0.007 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 0.578 175.169 174.600 -0.014 0.000 1.065 50 S CA -0.569 57.624 58.200 -0.012 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 -0.015 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 60.082 61.300 -0.016 0.000 0.973 51 I CB 1.683 39.672 38.000 -0.018 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 -0.020 0.000 1.035 52 E CA -0.369 56.022 56.400 -0.015 0.000 0.836 52 E CB 1.417 31.109 29.700 -0.013 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 -0.024 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 -0.037 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 -0.911 175.333 176.300 -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 39.347 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 56.734 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 -0.664 174.817 175.328 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 0.037 0.000 1.112 60 F CA -0.801 57.239 58.000 0.067 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 -0.423 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 -0.279 0.000 1.163 61 N CA 0.272 53.176 53.050 -0.242 0.000 0.891 61 N CB 1.078 39.445 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 -0.621 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 0.841 175.635 174.900 -0.177 0.000 1.018 62 G CA 0.445 45.415 45.100 -0.217 0.000 0.728 62 G HN 0.237 nan 8.290 nan 0.000 0.508 63 S N -0.412 115.136 115.700 -0.255 0.000 2.370 63 S HA -0.108 4.362 4.470 0.000 0.000 0.226 63 S C 1.821 176.378 174.600 -0.072 0.000 1.033 63 S CA 1.763 59.874 58.200 -0.148 0.000 1.011 63 S CB -0.075 63.025 63.200 -0.166 0.000 0.852 63 S HN 0.769 nan 8.310 nan 0.000 0.457 64 E N 0.508 120.671 120.200 -0.062 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 0.065 0.000 1.054 64 E CA 0.600 57.009 56.400 0.016 0.000 0.874 64 E CB 0.105 29.825 29.700 0.032 0.000 1.011 64 E HN 0.583 nan 8.360 nan 0.000 0.474 65 T N -2.707 111.872 114.554 0.040 0.000 3.043 65 T HA 0.092 4.442 4.350 0.000 0.000 0.272 65 T C 0.403 175.113 174.700 0.016 0.000 0.990 65 T CA -0.581 61.538 62.100 0.031 0.000 0.897 65 T CB 0.247 69.127 68.868 0.021 0.000 1.111 65 T HN -0.009 nan 8.240 nan 0.000 0.529 66 D N 2.467 122.880 120.400 0.023 0.000 2.443 66 D HA 0.000 4.640 4.640 0.000 0.000 0.239 66 D C 1.878 178.208 176.300 0.050 0.000 1.136 66 D CA 0.230 54.238 54.000 0.013 0.000 0.879 66 D CB 1.964 42.763 40.800 -0.002 0.000 1.195 66 D HN 0.144 nan 8.370 nan 0.000 0.443 67 V N 1.864 121.791 119.914 0.022 0.000 2.720 67 V HA -0.187 3.933 4.120 0.000 0.000 0.256 67 V C 1.935 178.065 176.094 0.060 0.000 1.082 67 V CA 1.956 64.294 62.300 0.062 0.000 1.101 67 V CB -0.540 31.211 31.823 -0.120 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 2.060 178.674 176.600 0.025 0.000 0.985 68 E CA 1.751 58.155 56.400 0.006 0.000 0.814 68 E CB -0.583 29.119 29.700 0.003 0.000 0.752 68 E HN 0.711 nan 8.360 nan 0.000 0.466 69 C N -0.556 118.778 119.300 0.057 0.000 2.486 69 C HA 0.024 4.484 4.460 0.000 0.000 0.279 69 C C 2.366 177.426 174.990 0.116 0.000 1.302 69 C CA 0.547 59.603 59.018 0.064 0.000 1.720 69 C CB -1.425 26.356 27.740 0.068 0.000 2.030 69 C HN 0.635 nan 8.230 nan 0.000 0.490 70 F N 1.336 121.291 119.950 0.009 0.000 2.134 70 F HA 0.049 4.576 4.527 0.000 0.000 0.299 70 F C 1.760 177.575 175.800 0.025 0.000 1.097 70 F CA 1.745 59.770 58.000 0.040 0.000 1.264 70 F CB -0.209 38.849 39.000 0.097 0.000 1.001 70 F HN 0.141 nan 8.300 nan 0.000 0.479 71 L N -0.873 120.349 121.223 -0.003 0.000 2.640 71 L HA 0.248 4.588 4.340 0.000 0.000 0.230 71 L C 1.957 178.734 176.870 -0.157 0.000 1.123 71 L CA 0.501 55.253 54.840 -0.147 0.000 0.900 71 L CB -0.501 41.488 42.059 -0.117 0.000 1.146 71 L HN 0.198 nan 8.230 nan 0.000 0.484 72 G N 1.137 109.876 108.800 -0.101 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 0.543 175.372 174.900 -0.118 0.000 1.222 72 G CA -0.388 44.641 45.100 -0.118 0.000 0.871 72 G HN 0.301 nan 8.290 nan 0.000 0.525 73 R N -0.770 119.660 120.500 -0.116 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 -0.096 0.000 0.976 73 R CA -0.824 55.219 56.100 -0.096 0.000 0.963 73 R CB 1.270 31.527 30.300 -0.072 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 -0.120 177.497 177.584 0.056 0.000 1.072 74 A CA 0.113 52.135 52.037 -0.025 0.000 0.761 74 A CB 0.009 18.988 19.000 -0.035 0.000 1.004 74 A HN 0.850 nan 8.150 nan 0.000 0.499 75 A N 1.729 124.612 122.820 0.105 0.000 2.374 75 A HA 0.553 4.873 4.320 0.000 0.000 0.317 75 A C -0.063 177.594 177.584 0.121 0.000 1.094 75 A CA -0.360 51.738 52.037 0.103 0.000 0.765 75 A CB 0.841 19.852 19.000 0.019 0.000 1.268 75 A HN 1.519 nan 8.150 nan 0.000 0.438 76 C N 2.681 121.997 119.300 0.027 0.000 2.629 76 C HA 0.423 4.883 4.460 0.000 0.000 0.410 76 C C 1.514 176.378 174.990 -0.211 0.000 1.339 76 C CA 0.457 59.264 59.018 -0.351 0.000 1.810 76 C CB -0.954 26.565 27.740 -0.368 0.000 2.549 76 C HN 1.199 nan 8.230 nan 0.000 0.589 77 V N 2.522 122.305 119.914 -0.218 0.000 3.605 77 V HA 0.403 4.523 4.120 0.000 0.000 0.284 77 V C 0.067 176.094 176.094 -0.112 0.000 1.386 77 V CA 0.592 62.854 62.300 -0.063 0.000 1.053 77 V CB -0.981 30.910 31.823 0.113 0.000 0.857 77 V HN 0.967 nan 8.190 nan 0.000 0.436 78 H N -0.840 117.953 119.070 -0.461 0.000 3.153 78 H HA 0.653 5.209 4.556 0.000 0.000 0.323 78 H C -2.006 172.996 175.328 -0.543 0.000 1.096 78 H CA -0.270 55.410 56.048 -0.613 0.000 1.385 78 H CB 1.892 30.855 29.762 -1.331 0.000 2.027 78 H HN -0.001 nan 8.280 nan 0.000 0.499 79 V N 4.752 124.138 119.914 -0.881 0.000 2.444 79 V HA 0.582 4.702 4.120 0.000 0.000 0.294 79 V C 0.208 175.790 176.094 -0.853 0.000 1.022 79 V CA -0.339 61.541 62.300 -0.700 0.000 0.850 79 V CB 1.443 33.026 31.823 -0.401 0.000 0.992 79 V HN 0.888 nan 8.190 nan 0.000 0.426 80 T N 3.293 117.423 114.554 -0.708 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 61.374 62.100 -0.450 0.000 1.014 80 T CB 2.018 70.718 68.868 -0.279 0.000 1.293 80 T HN 0.968 nan 8.240 nan 0.000 0.554 81 E N 1.020 121.122 120.200 -0.162 0.000 2.363 81 E HA 0.564 4.914 4.350 0.000 0.000 0.281 81 E C -1.478 175.088 176.600 -0.055 0.000 0.953 81 E CA -0.866 55.464 56.400 -0.117 0.000 0.778 81 E CB 1.519 31.158 29.700 -0.103 0.000 1.220 81 E HN 0.761 nan 8.360 nan 0.000 0.431 82 I N -0.495 120.049 120.570 -0.042 0.000 2.934 82 I HA 0.542 4.712 4.170 0.000 0.000 0.306 82 I C -1.035 175.060 176.117 -0.037 0.000 1.110 82 I CA -0.990 60.306 61.300 -0.008 0.000 1.019 82 I CB 2.175 40.206 38.000 0.051 0.000 1.227 82 I HN 0.654 nan 8.210 nan 0.000 0.434 83 Q N 2.448 122.219 119.800 -0.050 0.000 2.433 83 Q HA 0.489 4.829 4.340 0.000 0.000 0.279 83 Q C -1.543 174.379 176.000 -0.131 0.000 1.105 83 Q CA -0.947 54.810 55.803 -0.077 0.000 0.815 83 Q CB 2.334 31.028 28.738 -0.074 0.000 1.403 83 Q HN 0.663 nan 8.270 nan 0.000 0.435 84 N N 1.503 120.123 118.700 -0.134 0.000 2.437 84 N HA 0.299 5.039 4.740 0.000 0.000 0.259 84 N C -1.650 173.750 175.510 -0.183 0.000 0.983 84 N CA -0.260 52.669 53.050 -0.201 0.000 0.937 84 N CB 0.803 39.194 38.487 -0.161 0.000 1.122 84 N HN 0.690 nan 8.380 nan 0.000 0.499 85 K N 0.981 121.234 120.400 -0.244 0.000 2.578 85 K HA 0.282 4.602 4.320 0.000 0.000 0.287 85 K C -1.510 174.911 176.600 -0.298 0.000 1.010 85 K CA -0.924 55.237 56.287 -0.210 0.000 0.889 85 K CB 0.522 32.915 32.500 -0.177 0.000 1.514 85 K HN 0.182 nan 8.250 nan 0.000 0.424 86 D N 0.751 120.900 120.400 -0.417 0.000 2.434 86 D HA 0.133 4.773 4.640 0.000 0.000 0.252 86 D C 0.494 176.590 176.300 -0.340 0.000 1.185 86 D CA 0.188 53.806 54.000 -0.637 0.000 0.886 86 D CB 1.347 41.597 40.800 -0.917 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 -0.259 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 -0.049 0.000 1.187 87 A CA -0.054 51.866 52.037 -0.195 0.000 0.823 87 A CB -0.230 18.633 19.000 -0.228 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 1.344 176.042 174.700 -0.003 0.000 0.991 88 T CA 1.440 63.535 62.100 -0.007 0.000 1.176 88 T CB 0.047 68.897 68.868 -0.030 0.000 0.951 88 T HN 1.374 nan 8.240 nan 0.000 0.526 89 G N 3.341 112.167 108.800 0.044 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 -0.015 174.921 174.900 0.061 0.000 1.010 89 G CA -0.426 44.702 45.100 0.046 0.000 0.736 89 G HN 0.625 nan 8.290 nan 0.000 0.513 90 I N 0.424 121.054 120.570 0.100 0.000 2.336 90 I HA 0.400 4.570 4.170 0.000 0.000 0.292 90 I C 0.547 176.786 176.117 0.203 0.000 0.991 90 I CA -1.816 59.557 61.300 0.122 0.000 1.227 90 I CB 1.436 39.482 38.000 0.076 0.000 1.366 90 I HN -0.100 nan 8.210 nan 0.000 0.466 91 D N 3.087 123.576 120.400 0.149 0.000 2.349 91 D HA 0.002 4.642 4.640 0.000 0.000 0.215 91 D C 0.297 176.695 176.300 0.163 0.000 1.016 91 D CA 0.951 55.034 54.000 0.137 0.000 0.870 91 D CB 0.101 40.953 40.800 0.086 0.000 0.917 91 D HN 0.454 nan 8.370 nan 0.000 0.524 92 N N -0.466 118.371 118.700 0.229 0.000 2.701 92 N HA 0.029 4.769 4.740 0.000 0.000 0.258 92 N C 0.120 175.836 175.510 0.343 0.000 1.262 92 N CA -0.262 52.926 53.050 0.230 0.000 0.780 92 N CB 0.076 38.647 38.487 0.140 0.000 1.380 92 N HN -0.012 nan 8.380 nan 0.000 0.548 93 H N 0.497 119.733 119.070 0.276 0.000 2.352 93 H HA -0.154 4.402 4.556 0.000 0.000 0.299 93 H C 1.515 177.039 175.328 0.327 0.000 1.097 93 H CA 1.229 57.505 56.048 0.380 0.000 1.311 93 H CB 0.564 30.678 29.762 0.586 0.000 1.377 93 H HN 0.375 nan 8.280 nan 0.000 0.504 94 R N 1.705 122.484 120.500 0.464 0.000 2.081 94 R HA -0.125 4.215 4.340 0.000 0.000 0.235 94 R C 1.880 178.137 176.300 -0.072 0.000 1.131 94 R CA 1.633 57.642 56.100 -0.152 0.000 0.960 94 R CB -0.326 29.908 30.300 -0.111 0.000 0.856 94 R HN 0.348 nan 8.270 nan 0.000 0.436 95 E N -0.946 119.288 120.200 0.057 0.000 2.338 95 E HA -0.042 4.308 4.350 0.000 0.000 0.197 95 E C 0.848 177.466 176.600 0.031 0.000 1.007 95 E CA 0.860 57.280 56.400 0.034 0.000 0.849 95 E CB 0.061 29.791 29.700 0.051 0.000 0.774 95 E HN 0.506 nan 8.360 nan 0.000 0.506 96 A N 0.762 123.613 122.820 0.052 0.000 2.345 96 A HA 0.032 4.352 4.320 0.000 0.000 0.225 96 A C 0.154 177.737 177.584 -0.002 0.000 1.243 96 A CA -0.143 51.907 52.037 0.022 0.000 0.875 96 A CB 0.116 19.131 19.000 0.025 0.000 0.929 96 A HN 0.064 nan 8.150 nan 0.000 0.502 97 K N -0.686 119.711 120.400 -0.006 0.000 3.071 97 K HA -0.189 4.131 4.320 0.000 0.000 0.265 97 K C 0.440 177.054 176.600 0.023 0.000 1.060 97 K CA 0.811 57.087 56.287 -0.018 0.000 0.767 97 K CB -2.521 29.963 32.500 -0.026 0.000 1.241 97 K HN 0.553 nan 8.250 nan 0.000 0.486 98 L N -0.497 120.784 121.223 0.097 0.000 2.478 98 L HA 0.064 4.404 4.340 0.000 0.000 0.223 98 L C 0.807 177.895 176.870 0.364 0.000 1.140 98 L CA 0.714 55.623 54.840 0.114 0.000 0.842 98 L CB -0.040 42.066 42.059 0.079 0.000 0.953 98 L HN 0.377 nan 8.230 nan 0.000 0.452 99 F N -2.715 117.340 119.950 0.175 0.000 2.799 99 F HA 0.564 5.091 4.527 0.000 0.000 0.316 99 F C -1.540 174.421 175.800 0.268 0.000 1.155 99 F CA -1.426 56.727 58.000 0.255 0.000 0.916 99 F CB 1.017 40.251 39.000 0.390 0.000 1.294 99 F HN -0.320 nan 8.300 nan 0.000 0.447 100 N N 0.925 119.683 118.700 0.097 0.000 2.636 100 N HA 0.332 5.072 4.740 0.000 0.000 0.261 100 N C -2.191 173.484 175.510 0.275 0.000 1.195 100 N CA -0.485 52.562 53.050 -0.005 0.000 0.902 100 N CB 2.491 41.035 38.487 0.096 0.000 1.627 100 N HN 0.763 nan 8.380 nan 0.000 0.491 101 D N 0.077 120.577 120.400 0.167 0.000 2.478 101 D HA 0.455 5.095 4.640 0.000 0.000 0.263 101 D C -0.592 175.951 176.300 0.404 0.000 1.153 101 D CA 0.099 54.234 54.000 0.225 0.000 1.038 101 D CB 1.137 41.991 40.800 0.090 0.000 1.120 101 D HN 0.468 nan 8.370 nan 0.000 0.564 102 W N 1.117 122.457 121.300 0.066 0.000 2.916 102 W HA 0.195 4.855 4.660 0.000 0.000 0.317 102 W C -1.170 175.252 176.519 -0.163 0.000 1.047 102 W CA -0.780 56.519 57.345 -0.076 0.000 1.234 102 W CB 0.396 29.789 29.460 -0.112 0.000 1.143 102 W HN 0.078 nan 8.180 nan 0.000 0.372 103 K N 6.135 126.426 120.400 -0.181 0.000 2.165 103 K HA 0.079 4.399 4.320 0.000 0.000 0.270 103 K C 0.446 176.623 176.600 -0.704 0.000 1.091 103 K CA -0.245 55.822 56.287 -0.366 0.000 1.019 103 K CB -0.021 32.366 32.500 -0.188 0.000 1.101 103 K HN 0.567 nan 8.250 nan 0.000 0.397 104 I N 3.461 123.390 120.570 -1.068 0.000 3.275 104 I HA -0.340 3.830 4.170 0.000 0.000 0.345 104 I C 0.756 176.485 176.117 -0.647 0.000 1.202 104 I CA 1.232 61.762 61.300 -1.282 0.000 1.483 104 I CB -0.092 37.442 38.000 -0.777 0.000 1.293 104 I HN 0.656 nan 8.210 nan 0.000 0.508 105 N N 3.833 122.279 118.700 -0.423 0.000 3.464 105 N HA 0.789 5.529 4.740 0.000 0.000 0.335 105 N C -0.478 175.022 175.510 -0.017 0.000 1.489 105 N CA -0.587 52.413 53.050 -0.084 0.000 0.652 105 N CB 0.546 39.116 38.487 0.139 0.000 2.334 105 N HN 0.398 nan 8.380 nan 0.000 0.560 106 L N -1.024 120.222 121.223 0.038 0.000 1.107 106 L HA -0.057 4.283 4.340 0.000 0.000 0.500 106 L C -0.398 176.423 176.870 -0.081 0.000 0.792 106 L CA 0.417 55.239 54.840 -0.031 0.000 1.958 106 L CB -1.302 40.679 42.059 -0.130 0.000 1.288 106 L HN 0.532 nan 8.230 nan 0.000 0.411 107 S N -3.135 112.517 115.700 -0.080 0.000 3.009 107 S HA 0.266 4.736 4.470 0.000 0.000 0.254 107 S C 1.023 175.534 174.600 -0.149 0.000 1.004 107 S CA 0.350 58.455 58.200 -0.159 0.000 1.119 107 S CB 0.906 63.998 63.200 -0.179 0.000 1.075 107 S HN 0.149 nan 8.310 nan 0.000 0.618 108 S N 0.973 116.640 115.700 -0.055 0.000 2.412 108 S HA 0.391 4.861 4.470 0.000 0.000 0.223 108 S C 0.515 175.087 174.600 -0.046 0.000 1.048 108 S CA 0.165 58.354 58.200 -0.019 0.000 0.954 108 S CB -0.143 63.106 63.200 0.081 0.000 0.840 108 S HN 0.454 nan 8.310 nan 0.000 0.503 109 L N 4.441 125.639 121.223 -0.043 0.000 2.282 109 L HA 0.278 4.618 4.340 0.000 0.000 0.287 109 L C 1.390 178.212 176.870 -0.080 0.000 1.075 109 L CA 0.125 54.934 54.840 -0.051 0.000 0.839 109 L CB 0.839 42.868 42.059 -0.051 0.000 1.219 109 L HN 0.351 nan 8.230 nan 0.000 0.434 110 V N 1.685 121.553 119.914 -0.078 0.000 2.688 110 V HA -0.254 3.866 4.120 0.000 0.000 0.256 110 V C 1.874 177.972 176.094 0.008 0.000 1.084 110 V CA 1.232 63.481 62.300 -0.086 0.000 1.103 110 V CB -0.683 31.206 31.823 0.110 0.000 0.688 110 V HN 0.843 nan 8.190 nan 0.000 0.480 111 Q N -0.350 119.453 119.800 0.004 0.000 2.170 111 Q HA -0.134 4.206 4.340 0.000 0.000 0.203 111 Q C 2.064 178.054 176.000 -0.016 0.000 0.976 111 Q CA 2.061 57.870 55.803 0.010 0.000 0.858 111 Q CB -0.060 28.677 28.738 -0.002 0.000 0.907 111 Q HN 0.711 nan 8.270 nan 0.000 0.433 112 L N -0.441 120.756 121.223 -0.044 0.000 2.554 112 L HA 0.086 4.426 4.340 0.000 0.000 0.225 112 L C 1.987 178.822 176.870 -0.058 0.000 1.104 112 L CA 0.830 55.629 54.840 -0.070 0.000 0.866 112 L CB -0.088 41.925 42.059 -0.076 0.000 1.047 112 L HN -0.063 nan 8.230 nan 0.000 0.468 113 R N 0.029 120.493 120.500 -0.060 0.000 2.057 113 R HA -0.173 4.167 4.340 0.000 0.000 0.229 113 R C 2.326 178.663 176.300 0.060 0.000 1.136 113 R CA 1.756 57.811 56.100 -0.074 0.000 0.952 113 R CB -0.181 29.950 30.300 -0.283 0.000 0.848 113 R HN 0.333 nan 8.270 nan 0.000 0.430 114 K N 0.660 121.148 120.400 0.147 0.000 2.074 114 K HA -0.205 4.115 4.320 0.000 0.000 0.209 114 K C 1.910 178.589 176.600 0.131 0.000 1.048 114 K CA 1.701 58.109 56.287 0.201 0.000 0.926 114 K CB 0.024 32.634 32.500 0.184 0.000 0.713 114 K HN 0.056 nan 8.250 nan 0.000 0.444 115 K N 0.519 120.967 120.400 0.080 0.000 2.009 115 K HA -0.157 4.163 4.320 0.000 0.000 0.210 115 K C 2.242 178.941 176.600 0.166 0.000 1.049 115 K CA 1.589 57.913 56.287 0.062 0.000 0.929 115 K CB -0.242 32.152 32.500 -0.176 0.000 0.714 115 K HN 0.258 nan 8.250 nan 0.000 0.440 116 L N 0.844 122.153 121.223 0.143 0.000 2.109 116 L HA -0.118 4.222 4.340 0.000 0.000 0.207 116 L C 1.639 178.688 176.870 0.298 0.000 1.086 116 L CA 1.031 56.023 54.840 0.253 0.000 0.760 116 L CB -0.108 42.025 42.059 0.124 0.000 0.910 116 L HN 0.180 nan 8.230 nan 0.000 0.437 117 E N 0.005 120.326 120.200 0.203 0.000 2.416 117 E HA -0.071 4.279 4.350 0.000 0.000 0.189 117 E C 1.599 178.342 176.600 0.238 0.000 1.091 117 E CA -0.014 56.575 56.400 0.315 0.000 0.889 117 E CB 0.178 30.095 29.700 0.361 0.000 1.015 117 E HN 0.457 nan 8.360 nan 0.000 0.479 118 L N 0.140 121.334 121.223 -0.048 0.000 2.567 118 L HA 0.123 4.463 4.340 0.000 0.000 0.225 118 L C -0.391 176.132 176.870 -0.579 0.000 1.119 118 L CA 0.262 54.860 54.840 -0.403 0.000 0.871 118 L CB 0.399 42.049 42.059 -0.682 0.000 1.036 118 L HN -0.015 nan 8.230 nan 0.000 0.459 119 F N -2.711 117.379 119.950 0.232 0.000 2.577 119 F HA 0.344 4.871 4.527 0.000 0.000 0.318 119 F C 1.208 177.168 175.800 0.267 0.000 1.065 119 F CA -0.872 57.257 58.000 0.215 0.000 0.929 119 F CB 1.306 40.441 39.000 0.226 0.000 1.237 119 F HN -0.360 nan 8.300 nan 0.000 0.468 120 T N -0.494 114.266 114.554 0.344 0.000 2.739 120 T HA 0.006 4.356 4.350 0.000 0.000 0.249 120 T C -0.267 174.434 174.700 0.001 0.000 1.050 120 T CA 1.202 63.343 62.100 0.069 0.000 1.165 120 T CB -0.223 68.452 68.868 -0.321 0.000 0.872 120 T HN 0.275 nan 8.240 nan 0.000 0.411 121 Y N 0.230 120.803 120.300 0.455 0.000 2.387 121 Y HA 0.666 5.217 4.550 0.000 0.000 0.330 121 Y C -0.237 176.001 175.900 0.563 0.000 1.133 121 Y CA -1.445 56.920 58.100 0.442 0.000 1.152 121 Y CB 1.184 39.835 38.460 0.318 0.000 1.215 121 Y HN -0.142 nan 8.280 nan 0.000 0.466 122 V N 2.748 123.045 119.914 0.639 0.000 2.882 122 V HA 0.457 4.577 4.120 0.000 0.000 0.295 122 V C -1.104 175.122 176.094 0.221 0.000 1.273 122 V CA -1.136 61.437 62.300 0.455 0.000 0.949 122 V CB 2.428 34.544 31.823 0.489 0.000 1.071 122 V HN 0.760 nan 8.190 nan 0.000 0.432 123 R N 4.071 124.607 120.500 0.059 0.000 2.532 123 R HA 0.831 5.171 4.340 0.000 0.000 0.297 123 R C -1.965 174.231 176.300 -0.174 0.000 0.984 123 R CA -0.445 55.411 56.100 -0.406 0.000 0.884 123 R CB 1.688 31.790 30.300 -0.330 0.000 1.182 123 R HN 0.689 nan 8.270 nan 0.000 0.442 124 F N 0.363 120.285 119.950 -0.047 0.000 2.654 124 F HA 0.396 4.923 4.527 0.000 0.000 0.314 124 F C -0.738 175.133 175.800 0.120 0.000 1.116 124 F CA -1.373 56.653 58.000 0.044 0.000 1.017 124 F CB 0.729 39.773 39.000 0.074 0.000 1.285 124 F HN 0.242 nan 8.300 nan 0.000 0.448 125 D N 1.355 121.922 120.400 0.278 0.000 2.352 125 D HA 0.434 5.074 4.640 0.000 0.000 0.238 125 D C -0.460 175.960 176.300 0.200 0.000 1.286 125 D CA 0.557 54.686 54.000 0.216 0.000 0.923 125 D CB 1.497 42.403 40.800 0.176 0.000 1.146 125 D HN 0.601 nan 8.370 nan 0.000 0.471 126 S N -0.417 115.342 115.700 0.098 0.000 2.595 126 S HA 0.370 4.840 4.470 0.000 0.000 0.281 126 S C -0.867 173.609 174.600 -0.206 0.000 1.117 126 S CA -0.771 57.376 58.200 -0.089 0.000 0.873 126 S CB 2.361 65.590 63.200 0.048 0.000 1.108 126 S HN 0.457 nan 8.310 nan 0.000 0.477 127 E N 1.819 121.748 120.200 -0.452 0.000 2.528 127 E HA 0.270 4.620 4.350 0.000 0.000 0.277 127 E C -1.860 174.441 176.600 -0.499 0.000 0.980 127 E CA -0.324 55.856 56.400 -0.366 0.000 0.796 127 E CB 0.615 30.148 29.700 -0.278 0.000 1.427 127 E HN 0.568 nan 8.360 nan 0.000 0.394 128 Y N 1.625 121.667 120.300 -0.429 0.000 2.299 128 Y HA 0.344 4.894 4.550 0.000 0.000 0.326 128 Y C 0.340 175.959 175.900 -0.467 0.000 1.164 128 Y CA 0.089 57.922 58.100 -0.446 0.000 1.234 128 Y CB 2.083 40.129 38.460 -0.689 0.000 1.219 128 Y HN 0.262 nan 8.280 nan 0.000 0.497 129 T N 5.090 119.648 114.554 0.007 0.000 2.949 129 T HA 0.466 4.816 4.350 0.000 0.000 0.300 129 T C -0.784 174.011 174.700 0.158 0.000 0.988 129 T CA -0.481 61.626 62.100 0.011 0.000 0.993 129 T CB 0.418 69.276 68.868 -0.017 0.000 0.984 129 T HN 0.331 nan 8.240 nan 0.000 0.442 130 I N 4.068 124.667 120.570 0.048 0.000 2.328 130 I HA 0.399 4.569 4.170 0.000 0.000 0.287 130 I C -0.640 175.503 176.117 0.044 0.000 1.012 130 I CA -0.741 60.604 61.300 0.075 0.000 1.195 130 I CB 1.201 39.228 38.000 0.044 0.000 1.350 130 I HN 0.392 nan 8.210 nan 0.000 0.464 131 L N 7.893 129.222 121.223 0.177 0.000 2.307 131 L HA 0.855 5.195 4.340 0.000 0.000 0.282 131 L C -0.372 176.619 176.870 0.202 0.000 1.051 131 L CA -0.092 54.852 54.840 0.174 0.000 0.804 131 L CB 1.336 43.500 42.059 0.174 0.000 1.197 131 L HN 0.605 nan 8.230 nan 0.000 0.431 132 A N 3.131 126.104 122.820 0.254 0.000 2.335 132 A HA 0.771 5.091 4.320 0.000 0.000 0.304 132 A C -0.426 177.217 177.584 0.099 0.000 1.118 132 A CA -0.109 52.033 52.037 0.175 0.000 0.757 132 A CB 0.841 19.994 19.000 0.254 0.000 1.188 132 A HN 0.812 nan 8.150 nan 0.000 0.460 133 T N -0.416 114.164 114.554 0.042 0.000 2.908 133 T HA 0.857 5.207 4.350 0.000 0.000 0.290 133 T C -0.091 174.612 174.700 0.005 0.000 1.034 133 T CA -0.194 61.923 62.100 0.028 0.000 1.010 133 T CB 1.865 70.746 68.868 0.022 0.000 1.068 133 T HN 1.551 nan 8.240 nan 0.000 0.481 134 A N 0.973 123.796 122.820 0.005 0.000 2.337 134 A HA 0.862 5.182 4.320 0.000 0.000 0.331 134 A C -0.055 177.522 177.584 -0.012 0.000 1.137 134 A CA -0.832 51.202 52.037 -0.005 0.000 0.807 134 A CB 1.597 20.600 19.000 0.005 0.000 1.250 134 A HN 0.913 nan 8.150 nan 0.000 0.468 135 S N -0.306 115.381 115.700 -0.021 0.000 2.526 135 S HA 0.588 5.058 4.470 0.000 0.000 0.293 135 S C -0.954 173.624 174.600 -0.037 0.000 1.092 135 S CA -0.345 57.837 58.200 -0.030 0.000 0.980 135 S CB 1.420 64.600 63.200 -0.033 0.000 1.048 135 S HN 0.649 nan 8.310 nan 0.000 0.483 136 Q N 3.124 122.890 119.800 -0.056 0.000 3.122 136 Q HA 0.329 4.669 4.340 0.000 0.000 0.282 136 Q C -1.727 174.225 176.000 -0.080 0.000 0.947 136 Q CA -1.555 54.197 55.803 -0.084 0.000 0.812 136 Q CB 1.152 29.795 28.738 -0.157 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 -0.880 176.388 177.300 -0.053 0.000 1.144 137 P CA 1.017 64.088 63.100 -0.049 0.000 0.783 137 P CB 0.321 31.997 31.700 -0.040 0.000 0.771 138 D N -1.652 118.712 120.400 -0.060 0.000 2.788 138 D HA 0.268 4.908 4.640 0.000 0.000 0.247 138 D C -0.865 175.390 176.300 -0.075 0.000 1.236 138 D CA -0.860 53.106 54.000 -0.056 0.000 0.898 138 D CB 1.166 41.943 40.800 -0.039 0.000 1.401 138 D HN -0.234 nan 8.370 nan 0.000 0.549 139 S N 0.686 116.339 115.700 -0.078 0.000 4.488 139 S HA 0.094 4.564 4.470 0.000 0.000 0.231 139 S C -0.328 174.189 174.600 -0.138 0.000 0.639 139 S CA 0.599 58.745 58.200 -0.090 0.000 1.265 139 S CB -0.944 62.223 63.200 -0.055 0.000 2.200 139 S HN 0.879 nan 8.310 nan 0.000 0.336 140 A N 4.937 127.623 122.820 -0.224 0.000 2.454 140 A HA 0.737 5.058 4.320 0.000 0.000 0.302 140 A C 0.738 178.138 177.584 -0.306 0.000 1.079 140 A CA -0.752 51.037 52.037 -0.413 0.000 0.731 140 A CB 0.936 19.357 19.000 -0.964 0.000 1.299 140 A HN 0.640 nan 8.150 nan 0.000 0.413 141 N N -0.588 117.934 118.700 -0.297 0.000 2.331 141 N HA 0.083 4.823 4.740 0.000 0.000 0.180 141 N C -0.180 175.337 175.510 0.011 0.000 1.019 141 N CA 1.871 54.865 53.050 -0.093 0.000 0.881 141 N CB -0.287 38.230 38.487 0.051 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 -0.082 0.000 2.764 142 Y HA 0.529 5.079 4.550 0.000 0.000 0.331 142 Y C -0.762 175.068 175.900 -0.117 0.000 1.280 142 Y CA -1.516 56.548 58.100 -0.060 0.000 1.065 142 Y CB 0.557 39.028 38.460 0.017 0.000 1.319 142 Y HN -0.334 nan 8.280 nan 0.000 0.453 143 S N 1.674 117.551 115.700 0.294 0.000 2.422 143 S HA 0.623 5.093 4.470 0.000 0.000 0.298 143 S C -0.654 174.169 174.600 0.372 0.000 1.118 143 S CA -0.428 57.892 58.200 0.200 0.000 1.083 143 S CB -0.325 62.933 63.200 0.096 0.000 0.971 143 S HN 0.788 nan 8.310 nan 0.000 0.478 144 S N 4.495 120.431 115.700 0.394 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 0.152 0.000 1.225 144 S CA -1.090 57.321 58.200 0.352 0.000 0.991 144 S CB 0.355 63.798 63.200 0.406 0.000 0.987 144 S HN 0.834 nan 8.310 nan 0.000 0.552 145 N N 1.043 119.790 118.700 0.078 0.000 2.511 145 N HA 0.333 5.073 4.740 0.000 0.000 0.249 145 N C -1.190 174.335 175.510 0.024 0.000 0.971 145 N CA -0.391 52.684 53.050 0.042 0.000 0.938 145 N CB 0.979 39.481 38.487 0.025 0.000 1.131 145 N HN 0.445 nan 8.380 nan 0.000 0.505 146 L N 1.288 122.519 121.223 0.014 0.000 2.334 146 L HA 0.474 4.814 4.340 0.000 0.000 0.277 146 L C 0.077 176.926 176.870 -0.035 0.000 1.075 146 L CA -1.108 53.725 54.840 -0.012 0.000 0.804 146 L CB 1.496 43.540 42.059 -0.025 0.000 1.174 146 L HN 0.155 nan 8.230 nan 0.000 0.438 147 V N 3.556 123.452 119.914 -0.030 0.000 2.370 147 V HA 0.307 4.427 4.120 0.000 0.000 0.283 147 V C 0.283 176.315 176.094 -0.103 0.000 1.023 147 V CA -0.595 61.680 62.300 -0.042 0.000 0.857 147 V CB 1.972 33.830 31.823 0.058 0.000 0.985 147 V HN 0.431 nan 8.190 nan 0.000 0.443 148 V N 4.770 124.491 119.914 -0.322 0.000 2.785 148 V HA 0.373 4.493 4.120 0.000 0.000 0.300 148 V C 0.061 176.028 176.094 -0.212 0.000 1.062 148 V CA -0.365 61.739 62.300 -0.327 0.000 1.029 148 V CB 1.604 33.010 31.823 -0.695 0.000 1.024 148 V HN 0.971 nan 8.190 nan 0.000 0.477 149 Q N 2.408 122.132 119.800 -0.127 0.000 2.330 149 Q HA 0.712 5.052 4.340 0.000 0.000 0.269 149 Q C -0.950 175.045 176.000 -0.008 0.000 1.022 149 Q CA -0.639 54.973 55.803 -0.318 0.000 0.796 149 Q CB 1.766 30.197 28.738 -0.512 0.000 1.271 149 Q HN 0.902 nan 8.270 nan 0.000 0.450 150 A N 5.038 127.897 122.820 0.065 0.000 2.331 150 A HA 0.748 5.068 4.320 0.000 0.000 0.320 150 A C -1.120 176.460 177.584 -0.008 0.000 1.138 150 A CA -0.689 51.439 52.037 0.152 0.000 0.790 150 A CB 1.275 20.527 19.000 0.420 0.000 1.206 150 A HN 0.897 nan 8.150 nan 0.000 0.470 151 M N 1.639 121.216 119.600 -0.039 0.000 2.619 151 M HA 0.499 4.979 4.480 0.000 0.000 0.297 151 M C -1.986 174.272 176.300 -0.070 0.000 1.229 151 M CA -0.696 54.572 55.300 -0.053 0.000 0.860 151 M CB 2.293 34.852 32.600 -0.069 0.000 1.741 151 M HN 0.753 nan 8.290 nan 0.000 0.462 152 Y N 2.861 123.059 120.300 -0.170 0.000 2.721 152 Y HA 0.471 5.022 4.550 0.000 0.000 0.328 152 Y C -0.609 175.195 175.900 -0.160 0.000 1.003 152 Y CA -0.441 57.565 58.100 -0.157 0.000 1.275 152 Y CB 1.163 39.555 38.460 -0.113 0.000 1.097 152 Y HN 0.336 nan 8.280 nan 0.000 0.514 153 V N 9.149 128.869 119.914 -0.323 0.000 2.525 153 V HA 0.401 4.521 4.120 0.000 0.000 0.326 153 V C -2.253 173.631 176.094 -0.351 0.000 1.477 153 V CA -2.180 59.941 62.300 -0.298 0.000 1.579 153 V CB -0.875 30.760 31.823 -0.314 0.000 1.489 153 V HN 0.545 nan 8.190 nan 0.000 0.541 154 P HA 0.189 nan 4.420 nan 0.000 0.300 154 P C -2.672 174.512 177.300 -0.193 0.000 1.294 154 P CA -1.200 61.640 63.100 -0.433 0.000 0.757 154 P CB -0.840 30.608 31.700 -0.421 0.000 1.377 155 P HA 0.111 nan 4.420 nan 0.000 0.262 155 P C 0.698 177.957 177.300 -0.069 0.000 1.455 155 P CA 1.127 64.188 63.100 -0.065 0.000 1.217 155 P CB -0.872 30.785 31.700 -0.071 0.000 1.625 156 G N 2.093 110.854 108.800 -0.064 0.000 2.624 156 G HA2 -0.032 3.928 3.960 0.000 0.000 0.190 156 G HA3 -0.032 3.928 3.960 0.000 0.000 0.190 156 G C 0.225 175.095 174.900 -0.051 0.000 1.008 156 G CA -0.048 45.021 45.100 -0.052 0.000 0.731 156 G HN 0.709 nan 8.290 nan 0.000 0.478 157 A N 2.046 124.823 122.820 -0.071 0.000 2.450 157 A HA 0.637 4.957 4.320 0.000 0.000 0.255 157 A C -1.857 175.666 177.584 -0.102 0.000 1.096 157 A CA -0.719 51.266 52.037 -0.086 0.000 0.778 157 A CB -0.085 18.840 19.000 -0.124 0.000 1.031 157 A HN 0.151 nan 8.150 nan 0.000 0.494 158 P HA 0.048 nan 4.420 nan 0.000 0.266 158 P C -0.414 176.757 177.300 -0.215 0.000 1.215 158 P CA 0.119 63.159 63.100 -0.101 0.000 0.763 158 P CB 0.085 31.770 31.700 -0.025 0.000 0.806 159 N N 4.118 122.711 118.700 -0.177 0.000 2.520 159 N HA 0.166 4.906 4.740 0.000 0.000 0.273 159 N C -2.165 173.177 175.510 -0.280 0.000 1.155 159 N CA -1.531 51.400 53.050 -0.199 0.000 0.967 159 N CB 0.160 38.597 38.487 -0.083 0.000 1.092 159 N HN 0.286 nan 8.380 nan 0.000 0.457 160 P HA -0.018 nan 4.420 nan 0.000 0.265 160 P C -0.407 176.728 177.300 -0.275 0.000 1.187 160 P CA 0.270 63.031 63.100 -0.564 0.000 0.766 160 P CB 0.856 32.046 31.700 -0.850 0.000 0.820 161 K N 0.817 121.040 120.400 -0.295 0.000 2.362 161 K HA 0.125 4.445 4.320 0.000 0.000 0.203 161 K C 0.476 176.958 176.600 -0.196 0.000 1.198 161 K CA 0.392 56.615 56.287 -0.106 0.000 0.908 161 K CB 0.467 32.930 32.500 -0.062 0.000 1.236 161 K HN 0.520 nan 8.250 nan 0.000 0.487 162 E N -0.162 119.855 120.200 -0.304 0.000 2.259 162 E HA 0.091 4.441 4.350 0.000 0.000 0.257 162 E C -0.017 176.510 176.600 -0.122 0.000 0.998 162 E CA -0.707 55.510 56.400 -0.306 0.000 0.866 162 E CB 0.660 30.121 29.700 -0.397 0.000 1.220 162 E HN 0.257 nan 8.360 nan 0.000 0.415 163 W N 0.818 122.296 121.300 0.298 0.000 3.077 163 W HA 0.087 4.747 4.660 0.000 0.000 0.245 163 W C -0.144 176.239 176.519 -0.228 0.000 1.316 163 W CA 0.517 57.829 57.345 -0.055 0.000 1.537 163 W CB 0.160 29.647 29.460 0.045 0.000 1.131 163 W HN 0.395 nan 8.180 nan 0.000 0.695 164 D N 1.039 120.843 120.400 -0.995 0.000 2.760 164 D HA 0.081 4.721 4.640 0.000 0.000 0.314 164 D C -0.599 175.542 176.300 -0.265 0.000 1.464 164 D CA -0.328 53.149 54.000 -0.872 0.000 0.797 164 D CB -0.134 39.768 40.800 -1.496 0.000 1.149 164 D HN -0.266 nan 8.370 nan 0.000 0.455 165 D N -0.673 119.693 120.400 -0.057 0.000 2.341 165 D HA -0.155 4.485 4.640 0.000 0.000 0.233 165 D C 1.414 177.641 176.300 -0.121 0.000 1.270 165 D CA 0.411 54.338 54.000 -0.123 0.000 0.883 165 D CB 0.401 40.983 40.800 -0.363 0.000 1.207 165 D HN 0.315 nan 8.370 nan 0.000 0.471 166 Y N -1.620 118.645 120.300 -0.059 0.000 2.352 166 Y HA -0.104 4.446 4.550 0.000 0.000 0.292 166 Y C 2.169 178.024 175.900 -0.076 0.000 1.136 166 Y CA 1.242 59.313 58.100 -0.048 0.000 1.227 166 Y CB -1.573 36.855 38.460 -0.054 0.000 0.991 166 Y HN 0.360 nan 8.280 nan 0.000 0.545 167 T N -2.601 111.295 114.554 -1.097 0.000 2.685 167 T HA -0.331 4.019 4.350 0.000 0.000 0.268 167 T C 1.258 175.648 174.700 -0.518 0.000 1.034 167 T CA 1.800 63.393 62.100 -0.845 0.000 1.149 167 T CB -1.231 67.031 68.868 -1.010 0.000 0.860 167 T HN 0.643 nan 8.240 nan 0.000 0.449 168 W N 2.249 123.399 121.300 -0.250 0.000 2.611 168 W HA 0.157 4.817 4.660 0.000 0.000 0.251 168 W C 2.707 179.209 176.519 -0.028 0.000 1.265 168 W CA 0.087 57.355 57.345 -0.128 0.000 1.295 168 W CB -0.424 28.955 29.460 -0.134 0.000 1.129 168 W HN 0.360 nan 8.180 nan 0.000 0.630 169 Q N 0.632 120.503 119.800 0.118 0.000 2.152 169 Q HA -0.225 4.115 4.340 0.000 0.000 0.206 169 Q C 1.587 177.655 176.000 0.114 0.000 0.985 169 Q CA 1.693 57.569 55.803 0.122 0.000 0.863 169 Q CB -0.681 28.114 28.738 0.095 0.000 0.904 169 Q HN 0.213 nan 8.270 nan 0.000 0.422 170 S N -0.386 115.344 115.700 0.049 0.000 3.292 170 S HA -0.215 4.255 4.470 0.000 0.000 0.360 170 S C -0.113 174.521 174.600 0.056 0.000 0.930 170 S CA 0.109 58.324 58.200 0.025 0.000 1.317 170 S CB -1.143 62.077 63.200 0.032 0.000 0.920 170 S HN 0.444 nan 8.310 nan 0.000 0.540 171 A N 1.767 124.615 122.820 0.045 0.000 3.249 171 A HA 0.739 5.059 4.320 0.000 0.000 0.297 171 A C 1.084 178.685 177.584 0.029 0.000 1.302 171 A CA 0.198 52.261 52.037 0.044 0.000 1.074 171 A CB -0.232 18.794 19.000 0.044 0.000 1.132 171 A HN 1.464 nan 8.150 nan 0.000 0.575 172 S N -0.489 115.225 115.700 0.024 0.000 4.058 172 S HA -0.023 4.448 4.470 0.000 0.000 0.080 172 S C -0.176 174.432 174.600 0.014 0.000 0.810 172 S CA -0.391 57.819 58.200 0.016 0.000 1.288 172 S CB -0.750 62.458 63.200 0.013 0.000 0.718 172 S HN 0.712 nan 8.310 nan 0.000 0.739 173 N N 2.638 121.347 118.700 0.014 0.000 2.417 173 N HA 0.371 5.111 4.740 0.000 0.000 0.274 173 N C -3.090 172.427 175.510 0.011 0.000 0.987 173 N CA -1.554 51.507 53.050 0.018 0.000 0.912 173 N CB 1.671 40.151 38.487 -0.012 0.000 1.177 173 N HN 0.089 nan 8.380 nan 0.000 0.490 174 P HA 0.043 nan 4.420 nan 0.000 0.268 174 P C -1.149 176.120 177.300 -0.053 0.000 1.205 174 P CA 0.032 63.104 63.100 -0.047 0.000 0.771 174 P CB 0.636 32.266 31.700 -0.117 0.000 0.858 175 S N 0.223 115.886 115.700 -0.062 0.000 2.584 175 S HA 0.358 4.828 4.470 0.000 0.000 0.280 175 S C -0.631 173.906 174.600 -0.104 0.000 1.162 175 S CA -0.929 57.209 58.200 -0.102 0.000 0.951 175 S CB 0.126 63.277 63.200 -0.082 0.000 1.108 175 S HN 0.182 nan 8.310 nan 0.000 0.464 176 V N 1.458 121.286 119.914 -0.143 0.000 2.555 176 V HA 0.549 4.669 4.120 0.000 0.000 0.286 176 V C -0.720 175.332 176.094 -0.069 0.000 1.044 176 V CA -0.215 62.080 62.300 -0.007 0.000 1.026 176 V CB -0.637 31.244 31.823 0.097 0.000 0.981 176 V HN 0.768 nan 8.190 nan 0.000 0.480 177 F N 6.200 126.310 119.950 0.266 0.000 2.445 177 F HA 0.738 5.265 4.527 0.000 0.000 0.348 177 F C -0.171 175.823 175.800 0.323 0.000 1.125 177 F CA -0.627 57.507 58.000 0.223 0.000 0.983 177 F CB 1.315 40.389 39.000 0.124 0.000 1.198 177 F HN 0.603 nan 8.300 nan 0.000 0.436 178 F N 0.185 120.276 119.950 0.233 0.000 2.675 178 F HA 0.736 5.263 4.527 0.000 0.000 0.324 178 F C -1.186 174.706 175.800 0.153 0.000 1.106 178 F CA -1.805 56.303 58.000 0.181 0.000 0.970 178 F CB 1.194 40.294 39.000 0.166 0.000 1.385 178 F HN 0.012 nan 8.300 nan 0.000 0.489 179 K N 1.420 121.912 120.400 0.153 0.000 2.130 179 K HA 0.530 4.850 4.320 0.000 0.000 0.268 179 K C -0.864 175.740 176.600 0.008 0.000 0.983 179 K CA -1.035 55.263 56.287 0.018 0.000 0.893 179 K CB 2.293 34.847 32.500 0.089 0.000 1.066 179 K HN 0.540 nan 8.250 nan 0.000 0.450 180 V N 2.054 121.928 119.914 -0.066 0.000 2.720 180 V HA -0.019 4.101 4.120 0.000 0.000 0.307 180 V C 1.466 177.604 176.094 0.073 0.000 1.071 180 V CA 1.905 64.201 62.300 -0.006 0.000 1.199 180 V CB 0.273 32.080 31.823 -0.027 0.000 0.900 180 V HN 1.205 nan 8.190 nan 0.000 0.494 181 G N 3.574 112.440 108.800 0.111 0.000 2.279 181 G HA2 -0.181 3.779 3.960 0.000 0.000 0.223 181 G HA3 -0.181 3.779 3.960 0.000 0.000 0.223 181 G C 0.043 175.016 174.900 0.122 0.000 1.015 181 G CA 0.162 45.319 45.100 0.094 0.000 0.621 181 G HN 0.653 nan 8.290 nan 0.000 0.506 182 D N -0.126 120.387 120.400 0.188 0.000 2.511 182 D HA 0.688 5.328 4.640 0.000 0.000 0.276 182 D C 0.122 176.584 176.300 0.270 0.000 1.220 182 D CA 0.443 54.569 54.000 0.210 0.000 1.077 182 D CB 0.977 41.922 40.800 0.241 0.000 1.126 182 D HN 0.107 nan 8.370 nan 0.000 0.583 183 T N -0.803 113.852 114.554 0.169 0.000 2.912 183 T HA 0.475 4.825 4.350 0.000 0.000 0.299 183 T C -1.274 173.303 174.700 -0.206 0.000 1.052 183 T CA -0.629 61.456 62.100 -0.026 0.000 0.996 183 T CB 0.821 69.676 68.868 -0.021 0.000 1.070 183 T HN 0.253 nan 8.240 nan 0.000 0.465 184 S N 4.203 119.586 115.700 -0.529 0.000 2.596 184 S HA 0.731 5.201 4.470 0.000 0.000 0.318 184 S C -0.613 173.945 174.600 -0.070 0.000 1.097 184 S CA -0.797 57.138 58.200 -0.443 0.000 1.080 184 S CB 0.898 63.481 63.200 -1.028 0.000 0.991 184 S HN 0.722 nan 8.310 nan 0.000 0.471 185 R N 2.913 123.460 120.500 0.077 0.000 2.778 185 R HA 0.891 5.231 4.340 0.000 0.000 0.277 185 R C -1.145 175.347 176.300 0.320 0.000 0.977 185 R CA -0.618 55.524 56.100 0.070 0.000 0.950 185 R CB 1.143 31.448 30.300 0.009 0.000 1.165 185 R HN 0.787 nan 8.270 nan 0.000 0.474 186 F N -1.127 118.866 119.950 0.071 0.000 2.878 186 F HA 0.476 5.003 4.527 0.000 0.000 0.322 186 F C -1.587 174.277 175.800 0.108 0.000 1.154 186 F CA -1.049 57.002 58.000 0.084 0.000 0.896 186 F CB 0.616 39.673 39.000 0.095 0.000 1.313 186 F HN 0.517 nan 8.300 nan 0.000 0.451 187 S N 0.426 116.286 115.700 0.267 0.000 2.667 187 S HA 0.964 5.434 4.470 0.000 0.000 0.292 187 S C -1.758 172.994 174.600 0.253 0.000 1.126 187 S CA -0.757 57.526 58.200 0.138 0.000 0.881 187 S CB 1.979 65.219 63.200 0.068 0.000 1.132 187 S HN 1.227 nan 8.310 nan 0.000 0.492 188 V N 2.164 122.192 119.914 0.189 0.000 2.777 188 V HA 0.513 4.633 4.120 0.000 0.000 0.306 188 V C -2.532 173.671 176.094 0.182 0.000 1.112 188 V CA -1.628 60.796 62.300 0.207 0.000 0.917 188 V CB 2.078 34.069 31.823 0.281 0.000 1.018 188 V HN 0.870 nan 8.190 nan 0.000 0.426 189 P HA 0.051 nan 4.420 nan 0.000 0.274 189 P C -0.850 176.566 177.300 0.193 0.000 1.264 189 P CA -0.179 63.021 63.100 0.167 0.000 0.795 189 P CB 0.374 32.145 31.700 0.119 0.000 1.064 190 Y N 1.033 121.347 120.300 0.023 0.000 2.624 190 Y HA 0.226 4.776 4.550 0.000 0.000 0.354 190 Y C 0.803 176.672 175.900 -0.051 0.000 1.051 190 Y CA -0.498 57.556 58.100 -0.077 0.000 1.377 190 Y CB -0.383 37.947 38.460 -0.217 0.000 1.168 190 Y HN 0.064 nan 8.280 nan 0.000 0.525 191 V N 5.480 125.275 119.914 -0.197 0.000 3.252 191 V HA 0.492 4.612 4.120 0.000 0.000 0.350 191 V C 0.625 176.526 176.094 -0.322 0.000 1.329 191 V CA 0.380 62.553 62.300 -0.211 0.000 1.258 191 V CB -0.949 30.861 31.823 -0.022 0.000 1.208 191 V HN 0.882 nan 8.190 nan 0.000 0.462 192 G N 0.077 108.356 108.800 -0.869 0.000 2.327 192 G HA2 0.459 4.419 3.960 0.000 0.000 0.302 192 G HA3 0.459 4.419 3.960 0.000 0.000 0.302 192 G C 0.364 174.927 174.900 -0.562 0.000 1.113 192 G CA -0.521 44.190 45.100 -0.649 0.000 0.921 192 G HN 0.354 nan 8.290 nan 0.000 0.425 193 L N 1.958 123.043 121.223 -0.230 0.000 2.123 193 L HA -0.159 4.181 4.340 0.000 0.000 0.217 193 L C 2.350 179.150 176.870 -0.117 0.000 1.081 193 L CA 2.455 57.206 54.840 -0.148 0.000 0.772 193 L CB -0.558 41.449 42.059 -0.087 0.000 0.890 193 L HN 0.625 nan 8.230 nan 0.000 0.437 194 A N -2.321 120.456 122.820 -0.072 0.000 2.450 194 A HA 0.413 4.733 4.320 0.000 0.000 0.281 194 A C 1.518 179.149 177.584 0.079 0.000 1.372 194 A CA 0.279 52.307 52.037 -0.015 0.000 0.886 194 A CB 0.272 19.267 19.000 -0.009 0.000 1.462 194 A HN 0.052 nan 8.150 nan 0.000 0.514 195 S N -1.011 114.693 115.700 0.008 0.000 2.470 195 S HA 0.411 4.881 4.470 0.000 0.000 0.225 195 S C 0.657 175.192 174.600 -0.108 0.000 1.006 195 S CA 0.761 58.949 58.200 -0.021 0.000 0.934 195 S CB -0.195 62.902 63.200 -0.172 0.000 0.778 195 S HN 1.156 nan 8.310 nan 0.000 0.517 196 A N 0.075 122.853 122.820 -0.071 0.000 2.593 196 A HA 0.729 5.049 4.320 0.000 0.000 0.290 196 A C -1.820 175.842 177.584 0.131 0.000 1.126 196 A CA -0.708 51.231 52.037 -0.164 0.000 0.695 196 A CB 0.563 19.495 19.000 -0.113 0.000 1.290 196 A HN 0.146 nan 8.150 nan 0.000 0.414 197 Y N 0.936 121.356 120.300 0.200 0.000 2.304 197 Y HA 0.330 4.880 4.550 0.000 0.000 0.328 197 Y C 0.441 176.477 175.900 0.227 0.000 1.123 197 Y CA -0.431 57.794 58.100 0.208 0.000 1.218 197 Y CB 0.749 39.291 38.460 0.137 0.000 1.207 197 Y HN 0.637 nan 8.280 nan 0.000 0.495 198 N N 1.053 119.963 118.700 0.350 0.000 2.430 198 N HA 0.128 4.868 4.740 0.000 0.000 0.265 198 N C 0.018 175.627 175.510 0.166 0.000 1.100 198 N CA -0.114 53.130 53.050 0.324 0.000 0.961 198 N CB 0.690 39.340 38.487 0.272 0.000 1.075 198 N HN 0.662 nan 8.380 nan 0.000 0.478 199 C N 1.964 121.342 119.300 0.130 0.000 2.448 199 C HA 0.157 4.617 4.460 0.000 0.000 0.280 199 C C 0.177 174.760 174.990 -0.678 0.000 1.398 199 C CA 0.353 59.256 59.018 -0.192 0.000 1.774 199 C CB -1.381 26.297 27.740 -0.103 0.000 1.888 199 C HN 0.586 nan 8.230 nan 0.000 0.519 200 F N -2.158 117.834 119.950 0.069 0.000 2.626 200 F HA 0.511 5.038 4.527 0.000 0.000 0.311 200 F C -0.676 175.207 175.800 0.139 0.000 1.088 200 F CA -1.054 56.978 58.000 0.054 0.000 0.949 200 F CB 1.314 40.318 39.000 0.007 0.000 1.322 200 F HN -0.107 nan 8.300 nan 0.000 0.461 201 Y N 1.854 122.216 120.300 0.104 0.000 2.287 201 Y HA 0.315 4.865 4.550 0.000 0.000 0.325 201 Y C -1.259 174.611 175.900 -0.051 0.000 1.139 201 Y CA -1.748 56.372 58.100 0.034 0.000 1.167 201 Y CB 1.184 39.635 38.460 -0.014 0.000 1.158 201 Y HN 0.615 nan 8.280 nan 0.000 0.434 202 D N 3.964 124.141 120.400 -0.370 0.000 2.639 202 D HA 0.547 5.187 4.640 0.000 0.000 0.233 202 D C 0.055 176.045 176.300 -0.517 0.000 1.161 202 D CA 0.477 54.322 54.000 -0.258 0.000 1.003 202 D CB -0.133 40.657 40.800 -0.016 0.000 1.034 202 D HN 0.812 nan 8.370 nan 0.000 0.514 203 G N 0.495 108.650 108.800 -1.074 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 -1.687 172.810 174.900 -0.672 0.000 1.341 203 G CA -0.768 43.796 45.100 -0.893 0.000 0.784 203 G HN 0.177 nan 8.290 nan 0.000 0.497 204 Y N -1.023 119.403 120.300 0.209 0.000 2.662 204 Y HA 0.475 5.025 4.550 0.000 0.000 0.335 204 Y C 1.577 177.704 175.900 0.378 0.000 1.066 204 Y CA -0.130 58.154 58.100 0.307 0.000 1.116 204 Y CB 2.273 40.836 38.460 0.171 0.000 1.308 204 Y HN 0.535 nan 8.280 nan 0.000 0.502 205 S N -0.837 115.182 115.700 0.532 0.000 2.501 205 S HA 0.090 4.560 4.470 0.000 0.000 0.220 205 S C -0.064 174.828 174.600 0.488 0.000 0.997 205 S CA 0.814 59.263 58.200 0.414 0.000 0.919 205 S CB -0.482 62.901 63.200 0.305 0.000 0.778 205 S HN 0.828 nan 8.310 nan 0.000 0.523 206 H N -0.842 118.356 119.070 0.214 0.000 2.917 206 H HA 0.353 4.909 4.556 0.000 0.000 0.299 206 H C -2.215 173.182 175.328 0.115 0.000 1.418 206 H CA -1.217 54.915 56.048 0.140 0.000 1.138 206 H CB -0.445 29.369 29.762 0.088 0.000 1.830 206 H HN -0.010 nan 8.280 nan 0.000 0.514 207 D N 1.320 121.705 120.400 -0.026 0.000 2.608 207 D HA 0.119 4.759 4.640 0.000 0.000 0.224 207 D C -0.536 175.579 176.300 -0.309 0.000 1.123 207 D CA 0.335 54.247 54.000 -0.147 0.000 1.030 207 D CB 0.345 41.116 40.800 -0.049 0.000 1.093 207 D HN 0.392 nan 8.370 nan 0.000 0.497 208 D N -0.366 119.699 120.400 -0.559 0.000 2.217 208 D HA 0.363 5.003 4.640 0.000 0.000 0.248 208 D C 0.780 176.882 176.300 -0.330 0.000 1.008 208 D CA -0.813 52.903 54.000 -0.473 0.000 0.914 208 D CB 1.596 41.988 40.800 -0.681 0.000 1.182 208 D HN 0.081 nan 8.370 nan 0.000 0.451 209 A N 2.144 124.838 122.820 -0.209 0.000 2.123 209 A HA 0.040 4.360 4.320 0.000 0.000 0.214 209 A C 1.153 178.642 177.584 -0.159 0.000 1.152 209 A CA 0.703 52.630 52.037 -0.184 0.000 0.728 209 A CB 0.006 18.935 19.000 -0.118 0.000 0.814 209 A HN 0.540 nan 8.150 nan 0.000 0.464 210 E N -0.588 119.541 120.200 -0.118 0.000 2.714 210 E HA 0.086 4.436 4.350 0.000 0.000 0.219 210 E C 0.190 176.789 176.600 -0.002 0.000 0.979 210 E CA 0.038 56.409 56.400 -0.049 0.000 1.092 210 E CB 0.156 29.848 29.700 -0.013 0.000 1.049 210 E HN 0.370 nan 8.360 nan 0.000 0.487 211 T N 0.633 115.169 114.554 -0.030 0.000 2.828 211 T HA 0.084 4.434 4.350 0.000 0.000 0.290 211 T C 0.533 175.378 174.700 0.241 0.000 1.019 211 T CA -0.315 61.858 62.100 0.123 0.000 1.031 211 T CB 0.853 69.816 68.868 0.159 0.000 1.001 211 T HN -0.178 nan 8.240 nan 0.000 0.531 212 Q N 1.055 121.019 119.800 0.273 0.000 2.492 212 Q HA 0.213 4.553 4.340 0.000 0.000 0.238 212 Q C -0.991 175.268 176.000 0.431 0.000 1.045 212 Q CA 0.131 56.109 55.803 0.291 0.000 0.934 212 Q CB 0.499 29.353 28.738 0.194 0.000 1.276 212 Q HN 0.748 nan 8.270 nan 0.000 0.521 213 Y N -1.222 119.182 120.300 0.173 0.000 2.570 213 Y HA 0.555 5.105 4.550 0.000 0.000 0.345 213 Y C 0.334 176.247 175.900 0.022 0.000 1.014 213 Y CA 0.612 58.721 58.100 0.015 0.000 1.063 213 Y CB 1.465 39.951 38.460 0.044 0.000 1.272 213 Y HN 0.772 nan 8.280 nan 0.000 0.477 214 G N 3.295 111.615 108.800 -0.801 0.000 2.341 214 G HA2 -0.191 3.769 3.960 0.000 0.000 0.196 214 G HA3 -0.191 3.769 3.960 0.000 0.000 0.196 214 G C -0.423 174.406 174.900 -0.119 0.000 1.231 214 G CA -0.181 44.596 45.100 -0.539 0.000 1.155 214 G HN 1.264 nan 8.290 nan 0.000 0.529 215 I N 0.801 121.337 120.570 -0.057 0.000 4.139 215 I HA 0.198 4.368 4.170 0.000 0.000 0.335 215 I C 2.020 178.105 176.117 -0.053 0.000 1.327 215 I CA 1.364 62.659 61.300 -0.009 0.000 1.112 215 I CB 0.004 37.976 38.000 -0.046 0.000 1.058 215 I HN 0.511 nan 8.210 nan 0.000 0.396 216 T N 0.788 115.312 114.554 -0.049 0.000 2.996 216 T HA -0.094 4.256 4.350 0.000 0.000 0.271 216 T C 1.789 176.465 174.700 -0.041 0.000 1.126 216 T CA 1.293 63.360 62.100 -0.054 0.000 1.103 216 T CB -0.389 68.462 68.868 -0.029 0.000 0.870 216 T HN 0.268 nan 8.240 nan 0.000 0.528 217 V N 0.329 120.241 119.914 -0.004 0.000 2.535 217 V HA 0.089 4.209 4.120 0.000 0.000 0.246 217 V C 2.273 178.368 176.094 0.001 0.000 1.045 217 V CA 1.005 63.325 62.300 0.034 0.000 1.058 217 V CB -0.376 31.502 31.823 0.091 0.000 0.689 217 V HN 0.421 nan 8.190 nan 0.000 0.461 218 L N -0.219 120.956 121.223 -0.080 0.000 2.185 218 L HA 0.132 4.472 4.340 0.000 0.000 0.198 218 L C 1.410 178.265 176.870 -0.025 0.000 1.079 218 L CA 0.539 55.327 54.840 -0.088 0.000 0.780 218 L CB -0.446 41.496 42.059 -0.194 0.000 0.955 218 L HN 0.325 nan 8.230 nan 0.000 0.462 219 N N 0.987 119.647 118.700 -0.066 0.000 2.576 219 N HA -0.165 4.575 4.740 0.000 0.000 0.307 219 N C -0.474 174.971 175.510 -0.109 0.000 1.213 219 N CA 0.473 53.470 53.050 -0.089 0.000 1.156 219 N CB -0.562 37.844 38.487 -0.136 0.000 1.463 219 N HN 0.149 nan 8.380 nan 0.000 0.504 220 H N 3.430 122.446 119.070 -0.089 0.000 2.581 220 H HA 0.328 4.884 4.556 0.000 0.000 0.308 220 H C -0.176 175.100 175.328 -0.086 0.000 1.040 220 H CA -0.196 55.797 56.048 -0.093 0.000 1.231 220 H CB 0.672 30.387 29.762 -0.078 0.000 1.396 220 H HN 0.461 nan 8.280 nan 0.000 0.467 221 M N 3.534 123.135 119.600 0.001 0.000 5.582 221 M HA 0.150 4.630 4.480 0.000 0.000 0.657 221 M C 0.734 176.907 176.300 -0.212 0.000 2.410 221 M CA -0.273 55.018 55.300 -0.015 0.000 0.300 221 M CB 0.847 33.460 32.600 0.022 0.000 1.456 221 M HN 0.742 nan 8.290 nan 0.000 0.702 222 G N 2.260 110.935 108.800 -0.210 0.000 2.681 222 G HA2 -0.226 3.734 3.960 0.000 0.000 0.320 222 G HA3 -0.226 3.734 3.960 0.000 0.000 0.320 222 G C -0.167 174.464 174.900 -0.447 0.000 1.339 222 G CA 0.247 45.132 45.100 -0.359 0.000 0.916 222 G HN 0.800 nan 8.290 nan 0.000 0.559 223 S N -1.568 113.861 115.700 -0.451 0.000 2.677 223 S HA 0.798 5.268 4.470 0.000 0.000 0.304 223 S C -0.227 174.145 174.600 -0.381 0.000 1.108 223 S CA -0.700 57.258 58.200 -0.403 0.000 0.944 223 S CB 2.133 65.186 63.200 -0.245 0.000 1.127 223 S HN 0.827 nan 8.310 nan 0.000 0.511 224 M N 1.525 120.964 119.600 -0.268 0.000 2.205 224 M HA 0.605 5.085 4.480 0.000 0.000 0.344 224 M C -0.697 175.390 176.300 -0.355 0.000 1.085 224 M CA -0.500 54.636 55.300 -0.273 0.000 1.001 224 M CB 1.644 34.170 32.600 -0.124 0.000 1.626 224 M HN 0.950 nan 8.290 nan 0.000 0.442 225 A N 4.904 127.512 122.820 -0.353 0.000 2.287 225 A HA 0.778 5.098 4.320 0.000 0.000 0.317 225 A C -1.392 176.186 177.584 -0.009 0.000 1.220 225 A CA -0.445 51.562 52.037 -0.050 0.000 0.835 225 A CB 0.242 19.268 19.000 0.044 0.000 1.180 225 A HN 0.744 nan 8.150 nan 0.000 0.500 226 F N 1.561 121.802 119.950 0.485 0.000 2.492 226 F HA 0.834 5.361 4.527 0.000 0.000 0.327 226 F C 0.721 176.696 175.800 0.292 0.000 1.079 226 F CA -0.443 57.766 58.000 0.348 0.000 0.967 226 F CB 2.008 41.154 39.000 0.244 0.000 1.169 226 F HN 0.799 nan 8.300 nan 0.000 0.472 227 R N 1.380 122.021 120.500 0.236 0.000 2.712 227 R HA 0.656 4.996 4.340 0.000 0.000 0.272 227 R C -2.257 174.023 176.300 -0.032 0.000 1.032 227 R CA -0.835 55.275 56.100 0.016 0.000 0.874 227 R CB 1.227 31.235 30.300 -0.486 0.000 1.256 227 R HN 0.660 nan 8.270 nan 0.000 0.468 228 I N 2.466 123.018 120.570 -0.029 0.000 2.440 228 I HA 0.174 4.344 4.170 0.000 0.000 0.294 228 I C 0.959 177.099 176.117 0.038 0.000 0.995 228 I CA -0.815 60.459 61.300 -0.042 0.000 1.306 228 I CB 2.082 40.026 38.000 -0.094 0.000 1.407 228 I HN 0.512 nan 8.210 nan 0.000 0.501 229 V N 4.173 124.132 119.914 0.075 0.000 2.878 229 V HA -0.073 4.047 4.120 0.000 0.000 0.250 229 V C 0.688 176.903 176.094 0.201 0.000 1.075 229 V CA 0.659 63.074 62.300 0.192 0.000 1.096 229 V CB -0.813 31.137 31.823 0.211 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 0.281 175.761 175.510 -0.050 0.000 1.242 230 N CA 0.152 53.211 53.050 0.014 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 0.543 120.734 120.200 -0.016 0.000 2.405 231 E HA 0.027 4.377 4.350 0.000 0.000 0.253 231 E C -0.119 176.378 176.600 -0.172 0.000 1.257 231 E CA -0.230 56.125 56.400 -0.076 0.000 0.960 231 E CB 0.156 29.828 29.700 -0.047 0.000 1.077 231 E HN 0.718 nan 8.360 nan 0.000 0.512 232 H N -1.274 117.693 119.070 -0.170 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 1.573 121.870 120.400 -0.172 0.000 2.506 233 D HA -0.020 4.620 4.640 0.000 0.000 0.272 233 D C 1.129 177.348 176.300 -0.135 0.000 1.214 233 D CA -0.534 53.343 54.000 -0.205 0.000 1.067 233 D CB 0.856 41.450 40.800 -0.342 0.000 1.117 233 D HN 0.901 nan 8.370 nan 0.000 0.578 234 E N -0.256 119.841 120.200 -0.171 0.000 2.106 234 E HA -0.126 4.224 4.350 0.000 0.000 0.192 234 E C 0.607 177.121 176.600 -0.143 0.000 0.984 234 E CA 0.757 57.108 56.400 -0.081 0.000 0.806 234 E CB 0.128 29.815 29.700 -0.022 0.000 0.750 234 E HN 0.496 nan 8.360 nan 0.000 0.458 235 H N -0.400 118.603 119.070 -0.111 0.000 2.497 235 H HA 0.430 4.986 4.556 0.000 0.000 0.331 235 H C -0.333 174.940 175.328 -0.092 0.000 1.457 235 H CA -0.676 55.301 56.048 -0.119 0.000 1.459 235 H CB 0.518 30.176 29.762 -0.173 0.000 1.728 235 H HN -0.147 nan 8.280 nan 0.000 0.691 236 K N 0.004 120.472 120.400 0.112 0.000 2.156 236 K HA 0.345 4.665 4.320 0.000 0.000 0.250 236 K C -1.174 175.494 176.600 0.114 0.000 0.955 236 K CA -0.570 55.733 56.287 0.026 0.000 0.855 236 K CB 1.490 33.983 32.500 -0.012 0.000 1.101 236 K HN 0.694 nan 8.250 nan 0.000 0.434 237 T N 3.237 117.817 114.554 0.043 0.000 2.928 237 T HA 0.347 4.697 4.350 0.000 0.000 0.296 237 T C -1.233 173.460 174.700 -0.012 0.000 1.000 237 T CA -0.686 61.444 62.100 0.049 0.000 0.989 237 T CB 0.903 69.814 68.868 0.072 0.000 1.005 237 T HN 0.279 nan 8.240 nan 0.000 0.442 238 L N 3.601 124.813 121.223 -0.019 0.000 2.275 238 L HA 0.599 4.939 4.340 0.000 0.000 0.288 238 L C -0.332 176.516 176.870 -0.036 0.000 1.046 238 L CA -0.314 54.505 54.840 -0.035 0.000 0.805 238 L CB 1.413 43.449 42.059 -0.038 0.000 1.193 238 L HN 0.420 nan 8.230 nan 0.000 0.426 239 V N 3.793 123.680 119.914 -0.046 0.000 2.448 239 V HA 0.486 4.606 4.120 0.000 0.000 0.295 239 V C -0.195 175.857 176.094 -0.069 0.000 1.025 239 V CA -0.923 61.349 62.300 -0.048 0.000 0.859 239 V CB 1.891 33.685 31.823 -0.048 0.000 0.988 239 V HN 0.678 nan 8.190 nan 0.000 0.431 240 K N 5.221 125.577 120.400 -0.072 0.000 2.323 240 K HA 0.654 4.974 4.320 0.000 0.000 0.259 240 K C -1.210 175.313 176.600 -0.129 0.000 0.947 240 K CA -0.471 55.749 56.287 -0.111 0.000 0.819 240 K CB 1.341 33.782 32.500 -0.098 0.000 1.109 240 K HN 0.630 nan 8.250 nan 0.000 0.429 241 I N 4.520 124.954 120.570 -0.225 0.000 2.336 241 I HA 0.341 4.511 4.170 0.000 0.000 0.292 241 I C -0.048 175.875 176.117 -0.322 0.000 0.991 241 I CA -0.742 60.389 61.300 -0.281 0.000 1.227 241 I CB 1.471 39.140 38.000 -0.553 0.000 1.366 241 I HN 0.498 nan 8.210 nan 0.000 0.466 242 R N 5.185 125.568 120.500 -0.196 0.000 2.360 242 R HA 0.547 4.887 4.340 0.000 0.000 0.318 242 R C -1.222 174.921 176.300 -0.262 0.000 0.950 242 R CA -0.676 55.256 56.100 -0.279 0.000 0.837 242 R CB 2.108 32.319 30.300 -0.148 0.000 1.165 242 R HN 0.336 nan 8.270 nan 0.000 0.458 243 V N 4.952 124.627 119.914 -0.398 0.000 2.383 243 V HA 0.285 4.405 4.120 0.000 0.000 0.275 243 V C -0.676 175.231 176.094 -0.311 0.000 1.036 243 V CA -0.535 61.644 62.300 -0.201 0.000 0.889 243 V CB 0.625 32.285 31.823 -0.273 0.000 0.985 243 V HN 0.572 nan 8.190 nan 0.000 0.459 244 Y N 3.464 123.815 120.300 0.084 0.000 2.387 244 Y HA 0.554 5.104 4.550 0.000 0.000 0.336 244 Y C 0.295 176.271 175.900 0.128 0.000 1.067 244 Y CA -0.541 57.599 58.100 0.068 0.000 1.114 244 Y CB 1.324 39.779 38.460 -0.008 0.000 1.208 244 Y HN 0.630 nan 8.280 nan 0.000 0.458 245 H N 3.794 122.907 119.070 0.072 0.000 2.589 245 H HA 0.514 5.070 4.556 0.000 0.000 0.351 245 H C -1.459 173.767 175.328 -0.169 0.000 1.074 245 H CA -0.975 54.988 56.048 -0.142 0.000 1.203 245 H CB 1.561 31.245 29.762 -0.131 0.000 1.558 245 H HN 0.817 nan 8.280 nan 0.000 0.522 246 R N 3.533 123.588 120.500 -0.742 0.000 2.439 246 R HA 0.583 4.923 4.340 0.000 0.000 0.310 246 R C -1.123 174.748 176.300 -0.715 0.000 0.955 246 R CA -0.726 55.062 56.100 -0.521 0.000 0.853 246 R CB 1.197 31.302 30.300 -0.325 0.000 1.171 246 R HN 0.668 nan 8.270 nan 0.000 0.449 247 A N 4.764 127.289 122.820 -0.492 0.000 2.409 247 A HA 0.327 4.647 4.320 0.000 0.000 0.262 247 A C -0.666 176.772 177.584 -0.244 0.000 1.113 247 A CA -0.317 51.509 52.037 -0.353 0.000 0.790 247 A CB 0.315 19.006 19.000 -0.516 0.000 1.046 247 A HN 0.793 nan 8.150 nan 0.000 0.496 248 K N 1.460 121.729 120.400 -0.217 0.000 2.422 248 K HA 0.609 4.930 4.320 0.000 0.000 0.251 248 K C -0.907 175.451 176.600 -0.403 0.000 0.933 248 K CA -0.913 55.127 56.287 -0.412 0.000 0.798 248 K CB 1.129 33.267 32.500 -0.603 0.000 1.238 248 K HN 0.848 nan 8.250 nan 0.000 0.428 249 H N -0.977 118.111 119.070 0.031 0.000 2.960 249 H HA -0.112 4.444 4.556 0.000 0.000 0.325 249 H C -0.725 174.625 175.328 0.037 0.000 1.301 249 H CA -0.122 55.941 56.048 0.025 0.000 1.190 249 H CB -1.655 28.126 29.762 0.030 0.000 1.462 249 H HN 0.317 nan 8.280 nan 0.000 0.442 250 V N 0.799 120.775 119.914 0.104 0.000 2.686 250 V HA 0.177 4.297 4.120 0.000 0.000 0.295 250 V C 0.777 176.828 176.094 -0.073 0.000 1.055 250 V CA 0.313 62.657 62.300 0.072 0.000 1.050 250 V CB 1.701 33.528 31.823 0.007 0.000 0.984 250 V HN 0.452 nan 8.190 nan 0.000 0.482 251 E N 2.128 122.237 120.200 -0.152 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 -0.721 0.000 0.890 251 E CA -0.492 55.607 56.400 -0.501 0.000 0.770 251 E CB 1.895 31.306 29.700 -0.482 0.000 1.212 251 E HN 0.881 nan 8.360 nan 0.000 0.415 252 A N 4.519 126.805 122.820 -0.889 0.000 2.371 252 A HA 0.696 5.016 4.320 0.000 0.000 0.311 252 A C -1.513 175.755 177.584 -0.528 0.000 1.068 252 A CA -0.648 51.009 52.037 -0.632 0.000 0.744 252 A CB 1.050 19.414 19.000 -1.060 0.000 1.239 252 A HN 0.566 nan 8.150 nan 0.000 0.435 253 W N 1.774 123.157 121.300 0.138 0.000 2.781 253 W HA 0.486 5.146 4.660 0.000 0.000 0.345 253 W C -0.292 176.392 176.519 0.275 0.000 1.085 253 W CA -0.786 56.689 57.345 0.217 0.000 1.198 253 W CB 1.143 30.777 29.460 0.291 0.000 1.423 253 W HN 0.589 nan 8.180 nan 0.000 0.532 254 I N 1.642 122.480 120.570 0.448 0.000 7.874 254 I HA -0.215 3.955 4.170 0.000 0.000 0.126 254 I C -2.212 174.051 176.117 0.244 0.000 1.833 254 I CA -0.282 61.198 61.300 0.299 0.000 2.070 254 I CB -1.841 36.312 38.000 0.256 0.000 3.702 254 I HN -0.048 nan 8.210 nan 0.000 0.179 255 P HA 0.285 nan 4.420 nan 0.000 0.269 255 P C -0.165 177.150 177.300 0.025 0.000 1.215 255 P CA 0.198 63.376 63.100 0.130 0.000 0.780 255 P CB 0.831 32.589 31.700 0.097 0.000 0.898 256 R N 0.793 121.264 120.500 -0.048 0.000 2.905 256 R HA 0.802 5.142 4.340 0.000 0.000 0.260 256 R C -0.548 175.695 176.300 -0.096 0.000 1.086 256 R CA -1.341 54.704 56.100 -0.091 0.000 0.978 256 R CB 0.705 30.906 30.300 -0.166 0.000 1.215 256 R HN 0.370 nan 8.270 nan 0.000 0.480 257 A N 1.866 124.629 122.820 -0.095 0.000 2.511 257 A HA 0.334 4.654 4.320 0.000 0.000 0.242 257 A C -1.882 175.660 177.584 -0.071 0.000 1.069 257 A CA -0.889 51.101 52.037 -0.079 0.000 0.763 257 A CB -0.662 18.291 19.000 -0.079 0.000 1.001 257 A HN 0.479 nan 8.150 nan 0.000 0.498 258 P HA 0.205 nan 4.420 nan 0.000 0.272 258 P C -0.121 177.160 177.300 -0.032 0.000 1.230 258 P CA -0.475 62.605 63.100 -0.034 0.000 0.788 258 P CB 0.395 32.076 31.700 -0.030 0.000 0.949 259 R N 0.922 121.417 120.500 -0.008 0.000 2.449 259 R HA 0.259 4.599 4.340 0.000 0.000 0.296 259 R C 0.817 177.047 176.300 -0.117 0.000 1.047 259 R CA 0.185 56.245 56.100 -0.066 0.000 1.018 259 R CB 0.135 30.359 30.300 -0.127 0.000 0.962 259 R HN 0.586 nan 8.270 nan 0.000 0.428 260 A N 5.907 128.635 122.820 -0.154 0.000 1.938 260 A HA 0.204 4.524 4.320 0.000 0.000 0.207 260 A C 0.570 178.042 177.584 -0.187 0.000 1.292 260 A CA 0.101 52.048 52.037 -0.150 0.000 0.700 260 A CB 0.080 18.992 19.000 -0.146 0.000 0.947 260 A HN 0.558 nan 8.150 nan 0.000 0.476 261 L N 0.821 121.892 121.223 -0.253 0.000 2.454 261 L HA 0.328 4.668 4.340 0.000 0.000 0.256 261 L C -2.164 174.559 176.870 -0.246 0.000 1.136 261 L CA -2.219 52.482 54.840 -0.231 0.000 0.804 261 L CB 0.143 42.009 42.059 -0.322 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 -1.377 175.850 177.300 -0.121 0.000 1.240 262 P CA -0.087 62.944 63.100 -0.115 0.000 0.791 262 P CB 0.390 32.090 31.700 0.001 0.000 0.978 263 Y N -0.462 119.881 120.300 0.072 0.000 2.376 263 Y HA 0.301 4.851 4.550 0.000 0.000 0.325 263 Y C 1.932 177.874 175.900 0.070 0.000 1.199 263 Y CA 0.323 58.470 58.100 0.078 0.000 1.206 263 Y CB 1.190 39.684 38.460 0.056 0.000 1.229 263 Y HN 0.415 nan 8.280 nan 0.000 0.480 264 T N -3.702 111.005 114.554 0.256 0.000 3.010 264 T HA 0.266 4.616 4.350 0.000 0.000 0.252 264 T C 0.266 175.039 174.700 0.121 0.000 0.963 264 T CA 0.209 62.400 62.100 0.152 0.000 0.952 264 T CB 0.181 69.117 68.868 0.112 0.000 1.182 264 T HN 0.398 nan 8.240 nan 0.000 0.495 265 S N -0.304 115.473 115.700 0.128 0.000 2.546 265 S HA 0.665 5.135 4.470 0.000 0.000 0.274 265 S C -1.106 173.517 174.600 0.038 0.000 1.121 265 S CA -0.872 57.372 58.200 0.073 0.000 0.887 265 S CB 1.243 64.488 63.200 0.075 0.000 1.094 265 S HN 0.403 nan 8.310 nan 0.000 0.474 266 I N 3.482 124.053 120.570 0.002 0.000 2.587 266 I HA 0.313 4.483 4.170 0.000 0.000 0.284 266 I C 1.475 177.572 176.117 -0.035 0.000 1.134 266 I CA 1.592 62.869 61.300 -0.039 0.000 1.410 266 I CB 0.494 38.472 38.000 -0.036 0.000 1.392 266 I HN 1.084 nan 8.210 nan 0.000 0.545 267 G N 5.066 113.831 108.800 -0.059 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 0.182 175.063 174.900 -0.031 0.000 0.979 267 G CA -0.202 44.859 45.100 -0.065 0.000 0.641 267 G HN 0.578 nan 8.290 nan 0.000 0.530 268 R N -0.229 120.289 120.500 0.030 0.000 2.854 268 R HA 0.715 5.055 4.340 0.000 0.000 0.271 268 R C 1.003 177.397 176.300 0.155 0.000 0.996 268 R CA -0.129 56.014 56.100 0.072 0.000 0.961 268 R CB 0.333 30.688 30.300 0.090 0.000 1.182 268 R HN 0.458 nan 8.270 nan 0.000 0.479 269 T N -2.529 112.142 114.554 0.196 0.000 3.113 269 T HA 0.000 4.350 4.350 0.000 0.000 0.256 269 T C 0.309 175.167 174.700 0.263 0.000 1.131 269 T CA -0.261 61.999 62.100 0.266 0.000 1.074 269 T CB -0.312 68.724 68.868 0.280 0.000 0.944 269 T HN 0.462 nan 8.240 nan 0.000 0.516 270 N N 3.122 121.942 118.700 0.199 0.000 2.293 270 N HA 0.082 4.822 4.740 0.000 0.000 0.253 270 N C -0.482 175.145 175.510 0.194 0.000 1.248 270 N CA 0.240 53.366 53.050 0.127 0.000 0.845 270 N CB -0.004 38.520 38.487 0.062 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 0.050 0.000 2.549 271 Y HA 0.702 5.252 4.550 0.000 0.000 0.339 271 Y C -2.523 173.392 175.900 0.026 0.000 1.053 271 Y CA -2.950 55.162 58.100 0.020 0.000 1.105 271 Y CB 0.083 38.536 38.460 -0.012 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 0.077 0.000 1.228 272 P CA -0.492 62.658 63.100 0.083 0.000 0.786 272 P CB 1.358 33.112 31.700 0.091 0.000 0.927 273 K N 1.850 122.260 120.400 0.018 0.000 2.202 273 K HA 0.128 4.448 4.320 0.000 0.000 0.264 273 K C 0.352 176.979 176.600 0.046 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 0.052 0.000 2.607 274 N HA -0.188 4.552 4.740 0.000 0.000 0.285 274 N C -0.487 175.055 175.510 0.054 0.000 1.151 274 N CA 0.821 53.898 53.050 0.045 0.000 0.749 274 N CB -1.073 37.431 38.487 0.029 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 0.073 0.000 2.893 275 T HA 0.380 4.730 4.350 0.000 0.000 0.279 275 T C 0.125 174.846 174.700 0.035 0.000 0.991 275 T CA -0.438 61.702 62.100 0.066 0.000 0.950 275 T CB 1.574 70.510 68.868 0.115 0.000 1.223 275 T HN 0.307 nan 8.240 nan 0.000 0.585 276 E N 0.895 121.105 120.200 0.016 0.000 2.249 276 E HA 0.433 4.783 4.350 0.000 0.000 0.263 276 E C -2.446 174.150 176.600 -0.008 0.000 0.950 276 E CA -2.164 54.239 56.400 0.005 0.000 0.827 276 E CB 1.130 30.831 29.700 0.002 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 0.191 177.475 177.300 -0.027 0.000 1.182 277 P CA 0.160 63.248 63.100 -0.019 0.000 0.761 277 P CB 0.581 32.273 31.700 -0.013 0.000 0.795 278 V N 4.029 123.918 119.914 -0.041 0.000 3.354 278 V HA 0.145 4.265 4.120 0.000 0.000 0.258 278 V C 0.627 176.698 176.094 -0.038 0.000 1.159 278 V CA 0.426 62.698 62.300 -0.047 0.000 1.125 278 V CB -0.341 31.438 31.823 -0.073 0.000 0.774 278 V HN 0.336 nan 8.190 nan 0.000 0.464 279 I N 2.059 122.608 120.570 -0.034 0.000 2.325 279 I HA 0.262 4.432 4.170 0.000 0.000 0.291 279 I C 0.417 176.522 176.117 -0.020 0.000 1.019 279 I CA -0.232 61.051 61.300 -0.027 0.000 1.302 279 I CB 0.905 38.889 38.000 -0.028 0.000 1.401 279 I HN 0.054 nan 8.210 nan 0.000 0.485 280 K N 6.346 126.736 120.400 -0.016 0.000 2.453 280 K HA -0.011 4.309 4.320 0.000 0.000 0.280 280 K C 0.176 176.769 176.600 -0.011 0.000 1.045 280 K CA 0.212 56.492 56.287 -0.012 0.000 1.059 280 K CB 0.429 32.924 32.500 -0.009 0.000 0.901 280 K HN 0.449 nan 8.250 nan 0.000 0.475 281 K N 3.968 124.361 120.400 -0.011 0.000 2.350 281 K HA 0.046 4.367 4.320 0.000 0.000 0.279 281 K C -0.104 176.490 176.600 -0.011 0.000 1.027 281 K CA -0.362 55.918 56.287 -0.011 0.000 0.969 281 K CB 0.652 33.146 32.500 -0.010 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 -0.013 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 -0.013 0.000 1.044 282 R CA 0.344 56.436 56.100 -0.014 0.000 1.105 282 R CB 0.469 30.756 30.300 -0.022 0.000 0.989 282 R HN 0.526 nan 8.270 nan 0.000 0.447 283 K N 2.232 122.626 120.400 -0.010 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 -0.014 0.000 1.117 283 K CA 0.107 56.389 56.287 -0.009 0.000 1.036 283 K CB 0.070 32.568 32.500 -0.004 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 -0.020 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 -1.313 173.564 174.900 -0.038 0.000 1.294 284 G CA -0.975 44.107 45.100 -0.030 0.000 0.962 284 G HN 0.445 nan 8.290 nan 0.000 0.508 285 D N -0.866 119.503 120.400 -0.052 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 -0.060 0.000 0.906 285 D CB 0.865 41.610 40.800 -0.092 0.000 1.164 285 D HN 0.342 nan 8.370 nan 0.000 0.469 286 I N 0.527 121.058 120.570 -0.064 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 -0.109 0.000 1.136 286 I CA 1.202 62.462 61.300 -0.067 0.000 1.425 286 I CB 0.175 38.145 38.000 -0.051 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 -0.132 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 -0.212 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 -0.262 0.000 2.566 288 S HA 0.065 4.535 4.470 0.000 0.000 0.280 288 S C -0.134 174.270 174.600 -0.326 0.000 1.343 288 S CA -0.223 57.819 58.200 -0.264 0.000 1.036 288 S CB 0.169 63.304 63.200 -0.109 0.000 0.866 288 S HN 0.062 nan 8.310 nan 0.000 0.526 289 Y N 0.000 120.296 120.300 -0.007 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 -0.007 0.000 1.940 289 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 289 Y HN 0.000 nan 8.280 nan 0.000 0.758