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 2rs5_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 0.175 0.000 1.109 17 T CA 0.000 62.136 62.100 0.061 0.000 1.349 17 T CB 0.000 68.892 68.868 0.040 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 0.995 177.098 176.094 0.014 0.000 1.050 18 V CA 0.517 62.880 62.300 0.105 0.000 0.981 18 V CB 1.052 32.890 31.823 0.025 0.000 0.990 18 V HN 1.114 nan 8.190 nan 0.000 0.474 19 A N 4.240 127.037 122.820 -0.038 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 -0.054 0.000 1.164 19 A CA 0.872 52.889 52.037 -0.033 0.000 0.697 19 A CB -0.325 18.657 19.000 -0.030 0.000 0.827 19 A HN 1.798 nan 8.150 nan 0.000 0.457 20 S N -0.567 115.076 115.700 -0.096 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 -0.109 0.000 1.143 20 S CA -0.573 57.577 58.200 -0.083 0.000 0.891 20 S CB 0.968 64.121 63.200 -0.077 0.000 1.105 20 S HN 0.796 nan 8.310 nan 0.000 0.468 21 I N -0.034 120.493 120.570 -0.072 0.000 3.062 21 I HA 0.674 4.844 4.170 0.000 0.000 0.318 21 I C 0.134 176.215 176.117 -0.061 0.000 1.026 21 I CA -0.751 60.508 61.300 -0.069 0.000 1.096 21 I CB 1.540 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 1.538 117.208 115.700 -0.051 0.000 2.523 22 S HA 0.376 4.846 4.470 0.000 0.000 0.275 22 S C -0.279 174.305 174.600 -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 0.091 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 30.256 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 0.170 177.041 176.870 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 0.002 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 0.002 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 -0.937 176.364 177.300 0.001 0.000 1.756 44 P CA -0.024 63.078 63.100 0.003 0.000 0.990 44 P CB -0.569 31.134 31.700 0.005 0.000 1.973 45 V N 2.969 122.883 119.914 -0.000 0.000 2.649 45 V HA 0.207 4.327 4.120 0.000 0.000 0.292 45 V C 0.891 176.982 176.094 -0.005 0.000 1.055 45 V CA -0.170 62.129 62.300 -0.002 0.000 1.023 45 V CB 1.156 32.978 31.823 -0.003 0.000 0.992 45 V HN 0.249 nan 8.190 nan 0.000 0.480 46 L N 4.784 126.003 121.223 -0.007 0.000 2.323 46 L HA 0.454 4.794 4.340 0.000 0.000 0.265 46 L C -1.724 175.139 176.870 -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 64.432 63.100 -0.019 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 -0.466 115.227 115.700 -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 -0.014 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 -1.549 119.012 120.570 -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 -0.016 0.000 0.973 51 I CB 1.684 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 2.350 122.541 120.200 -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 -0.012 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 -0.024 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 -0.036 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 -0.048 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 -0.187 174.329 174.700 -0.307 0.000 1.031 55 T CA 0.131 62.094 62.100 -0.228 0.000 1.127 55 T CB 0.790 69.507 68.868 -0.251 0.000 0.952 55 T HN 0.748 nan 8.240 nan 0.000 0.540 56 T N 0.194 114.493 114.554 -0.426 0.000 2.923 56 T HA 0.607 4.957 4.350 0.000 0.000 0.311 56 T C -1.443 172.920 174.700 -0.561 0.000 1.183 56 T CA -0.921 60.945 62.100 -0.390 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 1.220 121.479 120.300 -0.068 0.000 2.453 57 Y HA 0.537 5.087 4.550 0.000 0.000 0.326 57 Y C 1.856 177.570 175.900 -0.311 0.000 1.186 57 Y CA -1.737 56.209 58.100 -0.256 0.000 1.200 57 Y CB 1.173 39.361 38.460 -0.453 0.000 1.247 57 Y HN 0.491 nan 8.280 nan 0.000 0.482 58 M N 0.253 119.807 119.600 -0.077 0.000 2.193 58 M HA -0.121 4.359 4.480 0.000 0.000 0.265 58 M C 0.314 176.670 176.300 0.094 0.000 1.071 58 M CA 1.318 56.632 55.300 0.024 0.000 1.140 58 M CB -0.531 32.116 32.600 0.078 0.000 1.369 58 M HN 0.834 nan 8.290 nan 0.000 0.423 59 H N -1.873 117.304 119.070 0.177 0.000 2.861 59 H HA -0.196 4.360 4.556 0.000 0.000 0.289 59 H C -0.724 174.756 175.328 0.254 0.000 1.176 59 H CA 1.111 57.256 56.048 0.162 0.000 1.146 59 H CB -2.370 27.477 29.762 0.142 0.000 1.330 59 H HN 0.385 nan 8.280 nan 0.000 0.379 60 F N -0.387 119.616 119.950 0.088 0.000 2.665 60 F HA 0.321 4.849 4.527 0.000 0.000 0.308 60 F C -0.053 175.768 175.800 0.034 0.000 1.112 60 F CA -0.616 57.423 58.000 0.064 0.000 0.972 60 F CB 1.104 40.144 39.000 0.066 0.000 1.295 60 F HN -0.138 nan 8.300 nan 0.000 0.440 61 N N 1.325 119.769 118.700 -0.426 0.000 2.257 61 N HA 0.296 5.036 4.740 0.000 0.000 0.200 61 N C 0.626 175.967 175.510 -0.282 0.000 1.163 61 N CA 0.272 53.175 53.050 -0.245 0.000 0.891 61 N CB 1.078 39.443 38.487 -0.202 0.000 1.067 61 N HN 0.956 nan 8.380 nan 0.000 0.497 62 G N 0.764 109.190 108.800 -0.623 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 0.841 175.633 174.900 -0.180 0.000 1.018 62 G CA 0.445 45.413 45.100 -0.219 0.000 0.728 62 G HN 0.237 nan 8.290 nan 0.000 0.508 63 S N -0.412 115.134 115.700 -0.258 0.000 2.370 63 S HA -0.108 4.362 4.470 0.000 0.000 0.226 63 S C 1.821 176.375 174.600 -0.076 0.000 1.033 63 S CA 1.763 59.872 58.200 -0.152 0.000 1.011 63 S CB -0.075 63.023 63.200 -0.170 0.000 0.852 63 S HN 0.769 nan 8.310 nan 0.000 0.457 64 E N 0.508 120.669 120.200 -0.066 0.000 2.437 64 E HA 0.008 4.359 4.350 0.000 0.000 0.189 64 E C 0.479 177.116 176.600 0.061 0.000 1.054 64 E CA 0.600 57.007 56.400 0.012 0.000 0.874 64 E CB 0.105 29.823 29.700 0.029 0.000 1.011 64 E HN 0.583 nan 8.360 nan 0.000 0.474 65 T N -2.707 111.869 114.554 0.036 0.000 3.043 65 T HA 0.092 4.442 4.350 0.000 0.000 0.272 65 T C 0.403 175.109 174.700 0.010 0.000 0.990 65 T CA -0.581 61.535 62.100 0.026 0.000 0.897 65 T CB 0.247 69.125 68.868 0.018 0.000 1.111 65 T HN -0.009 nan 8.240 nan 0.000 0.529 66 D N 2.467 122.877 120.400 0.017 0.000 2.443 66 D HA 0.000 4.641 4.640 0.000 0.000 0.239 66 D C 1.878 178.204 176.300 0.043 0.000 1.136 66 D CA 0.230 54.234 54.000 0.007 0.000 0.879 66 D CB 1.964 42.759 40.800 -0.007 0.000 1.195 66 D HN 0.144 nan 8.370 nan 0.000 0.443 67 V N 1.863 121.787 119.914 0.016 0.000 2.720 67 V HA -0.187 3.933 4.120 0.000 0.000 0.256 67 V C 1.935 178.066 176.094 0.062 0.000 1.082 67 V CA 1.956 64.294 62.300 0.063 0.000 1.101 67 V CB -0.540 31.221 31.823 -0.103 0.000 0.693 67 V HN 0.595 nan 8.190 nan 0.000 0.479 68 E N -0.150 120.057 120.200 0.012 0.000 2.150 68 E HA -0.185 4.166 4.350 0.000 0.000 0.193 68 E C 2.060 178.668 176.600 0.013 0.000 0.985 68 E CA 1.751 58.150 56.400 -0.002 0.000 0.814 68 E CB -0.583 29.113 29.700 -0.007 0.000 0.752 68 E HN 0.711 nan 8.360 nan 0.000 0.466 69 C N -0.556 118.772 119.300 0.048 0.000 2.486 69 C HA 0.024 4.484 4.460 0.000 0.000 0.279 69 C C 2.366 177.420 174.990 0.107 0.000 1.302 69 C CA 0.547 59.597 59.018 0.054 0.000 1.720 69 C CB -1.425 26.351 27.740 0.060 0.000 2.030 69 C HN 0.635 nan 8.230 nan 0.000 0.490 70 F N 1.336 121.286 119.950 0.001 0.000 2.134 70 F HA 0.049 4.576 4.527 0.000 0.000 0.299 70 F C 1.760 177.571 175.800 0.018 0.000 1.097 70 F CA 1.745 59.764 58.000 0.032 0.000 1.264 70 F CB -0.209 38.842 39.000 0.084 0.000 1.001 70 F HN 0.141 nan 8.300 nan 0.000 0.479 71 L N -0.873 120.345 121.223 -0.008 0.000 2.640 71 L HA 0.248 4.588 4.340 0.000 0.000 0.230 71 L C 1.957 178.719 176.870 -0.180 0.000 1.123 71 L CA 0.501 55.251 54.840 -0.150 0.000 0.900 71 L CB -0.501 41.500 42.059 -0.097 0.000 1.146 71 L HN 0.198 nan 8.230 nan 0.000 0.484 72 G N 1.137 109.862 108.800 -0.125 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 0.543 175.355 174.900 -0.146 0.000 1.222 72 G CA -0.388 44.622 45.100 -0.150 0.000 0.871 72 G HN 0.301 nan 8.290 nan 0.000 0.525 73 R N -0.770 119.646 120.500 -0.140 0.000 2.732 73 R HA 0.765 5.105 4.340 0.000 0.000 0.278 73 R C -0.227 176.001 176.300 -0.119 0.000 0.976 73 R CA -0.824 55.206 56.100 -0.117 0.000 0.963 73 R CB 1.270 31.518 30.300 -0.086 0.000 1.150 73 R HN -0.050 nan 8.270 nan 0.000 0.478 74 A N 1.295 124.054 122.820 -0.103 0.000 2.520 74 A HA 0.459 4.779 4.320 0.000 0.000 0.245 74 A C -0.120 177.486 177.584 0.037 0.000 1.072 74 A CA 0.113 52.119 52.037 -0.051 0.000 0.761 74 A CB 0.009 18.973 19.000 -0.060 0.000 1.004 74 A HN 0.850 nan 8.150 nan 0.000 0.499 75 A N 1.729 124.601 122.820 0.087 0.000 2.374 75 A HA 0.553 4.873 4.320 0.000 0.000 0.317 75 A C -0.063 177.589 177.584 0.113 0.000 1.094 75 A CA -0.360 51.732 52.037 0.093 0.000 0.765 75 A CB 0.841 19.849 19.000 0.013 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 0.026 0.000 2.629 76 C HA 0.423 4.883 4.460 0.000 0.000 0.410 76 C C 1.514 176.383 174.990 -0.202 0.000 1.339 76 C CA 0.457 59.269 59.018 -0.344 0.000 1.810 76 C CB -0.954 26.571 27.740 -0.358 0.000 2.549 76 C HN 1.199 nan 8.230 nan 0.000 0.589 77 V N 2.522 122.315 119.914 -0.202 0.000 3.605 77 V HA 0.403 4.523 4.120 0.000 0.000 0.284 77 V C 0.067 176.110 176.094 -0.085 0.000 1.386 77 V CA 0.592 62.862 62.300 -0.050 0.000 1.053 77 V CB -0.981 30.903 31.823 0.102 0.000 0.857 77 V HN 0.967 nan 8.190 nan 0.000 0.436 78 H N -0.840 117.982 119.070 -0.412 0.000 3.153 78 H HA 0.653 5.209 4.556 0.000 0.000 0.323 78 H C -2.006 173.024 175.328 -0.496 0.000 1.096 78 H CA -0.270 55.434 56.048 -0.572 0.000 1.385 78 H CB 1.892 30.902 29.762 -1.253 0.000 2.027 78 H HN -0.001 nan 8.280 nan 0.000 0.499 79 V N 4.752 124.149 119.914 -0.862 0.000 2.444 79 V HA 0.582 4.702 4.120 0.000 0.000 0.294 79 V C 0.208 175.797 176.094 -0.843 0.000 1.022 79 V CA -0.339 61.553 62.300 -0.681 0.000 0.850 79 V CB 1.443 33.034 31.823 -0.388 0.000 0.992 79 V HN 0.888 nan 8.190 nan 0.000 0.426 80 T N 3.293 117.430 114.554 -0.696 0.000 2.773 80 T HA 0.755 5.105 4.350 0.000 0.000 0.278 80 T C -1.339 173.195 174.700 -0.276 0.000 1.011 80 T CA -0.456 61.379 62.100 -0.442 0.000 1.014 80 T CB 2.018 70.729 68.868 -0.262 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 -0.157 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 -0.116 0.000 0.778 81 E CB 1.519 31.158 29.700 -0.102 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 -1.035 175.058 176.117 -0.040 0.000 1.110 82 I CA -0.990 60.306 61.300 -0.008 0.000 1.019 82 I CB 2.175 40.210 38.000 0.058 0.000 1.227 82 I HN 0.654 nan 8.210 nan 0.000 0.434 83 Q N 2.448 122.214 119.800 -0.057 0.000 2.433 83 Q HA 0.489 4.829 4.340 0.000 0.000 0.279 83 Q C -1.543 174.375 176.000 -0.136 0.000 1.105 83 Q CA -0.947 54.806 55.803 -0.084 0.000 0.815 83 Q CB 2.334 31.023 28.738 -0.082 0.000 1.403 83 Q HN 0.663 nan 8.270 nan 0.000 0.435 84 N N 1.502 120.119 118.700 -0.138 0.000 2.437 84 N HA 0.300 5.040 4.740 0.000 0.000 0.259 84 N C -1.651 173.748 175.510 -0.186 0.000 0.983 84 N CA -0.260 52.667 53.050 -0.203 0.000 0.937 84 N CB 0.803 39.193 38.487 -0.163 0.000 1.122 84 N HN 0.690 nan 8.380 nan 0.000 0.499 85 K N 0.983 121.235 120.400 -0.247 0.000 2.578 85 K HA 0.281 4.601 4.320 0.000 0.000 0.287 85 K C -1.509 174.911 176.600 -0.300 0.000 1.010 85 K CA -0.924 55.235 56.287 -0.213 0.000 0.889 85 K CB 0.523 32.914 32.500 -0.183 0.000 1.514 85 K HN 0.182 nan 8.250 nan 0.000 0.424 86 D N 0.754 120.903 120.400 -0.419 0.000 2.434 86 D HA 0.132 4.772 4.640 0.000 0.000 0.252 86 D C 0.492 176.588 176.300 -0.341 0.000 1.185 86 D CA 0.188 53.806 54.000 -0.638 0.000 0.886 86 D CB 1.349 41.598 40.800 -0.917 0.000 1.148 86 D HN 0.615 nan 8.370 nan 0.000 0.483 87 A N 3.514 126.180 122.820 -0.257 0.000 2.251 87 A HA 0.051 4.371 4.320 0.000 0.000 0.209 87 A C 1.165 178.721 177.584 -0.046 0.000 1.187 87 A CA -0.054 51.867 52.037 -0.192 0.000 0.823 87 A CB -0.227 18.642 19.000 -0.219 0.000 0.846 87 A HN 0.543 nan 8.150 nan 0.000 0.486 88 T N 1.000 115.519 114.554 -0.060 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 63.536 62.100 -0.005 0.000 1.176 88 T CB 0.047 68.898 68.868 -0.029 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 -0.015 174.919 174.900 0.058 0.000 1.010 89 G CA -0.426 44.701 45.100 0.046 0.000 0.736 89 G HN 0.625 nan 8.290 nan 0.000 0.513 90 I N 0.423 121.051 120.570 0.097 0.000 2.336 90 I HA 0.400 4.570 4.170 0.000 0.000 0.292 90 I C 0.548 176.783 176.117 0.196 0.000 0.991 90 I CA -1.816 59.552 61.300 0.114 0.000 1.227 90 I CB 1.435 39.474 38.000 0.065 0.000 1.366 90 I HN -0.100 nan 8.210 nan 0.000 0.466 91 D N 3.286 123.770 120.400 0.139 0.000 2.349 91 D HA 0.032 4.672 4.640 0.000 0.000 0.215 91 D C 0.541 176.930 176.300 0.149 0.000 1.016 91 D CA 0.834 54.911 54.000 0.128 0.000 0.870 91 D CB 0.196 41.042 40.800 0.078 0.000 0.917 91 D HN 0.617 nan 8.370 nan 0.000 0.524 92 N N -0.247 118.575 118.700 0.204 0.000 2.701 92 N HA 0.027 4.767 4.740 0.000 0.000 0.258 92 N C 0.321 175.992 175.510 0.268 0.000 1.262 92 N CA -0.241 52.922 53.050 0.187 0.000 0.780 92 N CB 0.367 38.914 38.487 0.101 0.000 1.380 92 N HN 0.007 nan 8.380 nan 0.000 0.548 93 H N 0.747 119.931 119.070 0.189 0.000 2.352 93 H HA -0.175 4.381 4.556 0.000 0.000 0.299 93 H C 2.013 177.363 175.328 0.037 0.000 1.097 93 H CA 1.247 57.442 56.048 0.245 0.000 1.311 93 H CB 0.469 30.563 29.762 0.553 0.000 1.377 93 H HN 0.430 nan 8.280 nan 0.000 0.504 94 R N 1.692 122.242 120.500 0.084 0.000 2.081 94 R HA -0.125 4.215 4.340 0.000 0.000 0.235 94 R C 1.902 178.072 176.300 -0.217 0.000 1.131 94 R CA 1.646 57.469 56.100 -0.461 0.000 0.960 94 R CB -0.322 29.803 30.300 -0.292 0.000 0.856 94 R HN 0.353 nan 8.270 nan 0.000 0.436 95 E N -0.849 119.321 120.200 -0.050 0.000 2.268 95 E HA -0.045 4.305 4.350 0.000 0.000 0.195 95 E C 1.008 177.593 176.600 -0.025 0.000 0.995 95 E CA 0.875 57.259 56.400 -0.028 0.000 0.836 95 E CB 0.021 29.726 29.700 0.008 0.000 0.763 95 E HN 0.504 nan 8.360 nan 0.000 0.491 96 A N 0.899 123.712 122.820 -0.012 0.000 2.278 96 A HA -0.005 4.315 4.320 0.000 0.000 0.212 96 A C 0.183 177.736 177.584 -0.052 0.000 1.213 96 A CA -0.029 51.992 52.037 -0.027 0.000 0.840 96 A CB 0.034 19.021 19.000 -0.021 0.000 0.866 96 A HN 0.067 nan 8.150 nan 0.000 0.489 97 K N -0.844 119.512 120.400 -0.072 0.000 3.071 97 K HA -0.196 4.124 4.320 0.000 0.000 0.265 97 K C 0.429 177.008 176.600 -0.034 0.000 1.060 97 K CA 0.792 57.036 56.287 -0.072 0.000 0.767 97 K CB -2.630 29.841 32.500 -0.049 0.000 1.241 97 K HN 0.562 nan 8.250 nan 0.000 0.486 98 L N -0.475 120.746 121.223 -0.003 0.000 2.551 98 L HA 0.051 4.391 4.340 0.000 0.000 0.228 98 L C 0.706 177.761 176.870 0.309 0.000 1.153 98 L CA 0.783 55.656 54.840 0.055 0.000 0.851 98 L CB -0.144 41.929 42.059 0.023 0.000 0.959 98 L HN 0.409 nan 8.230 nan 0.000 0.451 99 F N -2.835 117.210 119.950 0.158 0.000 2.791 99 F HA 0.283 4.810 4.527 0.000 0.000 0.322 99 F C -1.524 174.440 175.800 0.273 0.000 1.117 99 F CA -1.165 56.980 58.000 0.242 0.000 0.953 99 F CB 0.240 39.453 39.000 0.355 0.000 1.254 99 F HN -0.215 nan 8.300 nan 0.000 0.461 100 N N 0.815 119.705 118.700 0.316 0.000 2.697 100 N HA 0.705 5.445 4.740 0.000 0.000 0.272 100 N C -2.118 173.674 175.510 0.469 0.000 1.381 100 N CA -0.600 52.546 53.050 0.161 0.000 0.797 100 N CB 2.354 40.960 38.487 0.198 0.000 1.523 100 N HN 0.829 nan 8.380 nan 0.000 0.518 101 D N -1.434 119.186 120.400 0.367 0.000 2.781 101 D HA 0.452 5.092 4.640 0.000 0.000 0.295 101 D C -1.647 174.941 176.300 0.480 0.000 1.143 101 D CA -0.428 53.811 54.000 0.399 0.000 1.076 101 D CB 1.004 41.962 40.800 0.264 0.000 1.444 101 D HN 0.487 nan 8.370 nan 0.000 0.567 102 W N 0.516 121.887 121.300 0.119 0.000 3.089 102 W HA 0.339 4.999 4.660 0.000 0.000 0.333 102 W C -1.288 175.196 176.519 -0.058 0.000 1.053 102 W CA -0.916 56.433 57.345 0.007 0.000 1.257 102 W CB 1.350 30.773 29.460 -0.062 0.000 1.281 102 W HN 0.274 nan 8.180 nan 0.000 0.427 103 K N 7.983 128.298 120.400 -0.142 0.000 2.083 103 K HA 0.178 4.498 4.320 0.000 0.000 0.246 103 K C 0.379 176.627 176.600 -0.587 0.000 1.160 103 K CA -0.099 56.021 56.287 -0.278 0.000 1.060 103 K CB -0.763 31.658 32.500 -0.131 0.000 1.417 103 K HN 0.738 nan 8.250 nan 0.000 0.329 104 I N 3.281 123.287 120.570 -0.939 0.000 3.115 104 I HA -0.310 3.860 4.170 0.000 0.000 0.315 104 I C 0.752 176.417 176.117 -0.753 0.000 1.211 104 I CA 1.130 61.581 61.300 -1.414 0.000 1.453 104 I CB -0.063 37.390 38.000 -0.913 0.000 1.307 104 I HN 0.780 nan 8.210 nan 0.000 0.568 105 N N 3.584 121.915 118.700 -0.614 0.000 4.046 105 N HA 0.179 4.919 4.740 0.000 0.000 0.217 105 N C -0.940 174.573 175.510 0.005 0.000 1.317 105 N CA -0.690 52.232 53.050 -0.213 0.000 0.871 105 N CB 0.421 38.822 38.487 -0.144 0.000 1.461 105 N HN 0.283 nan 8.380 nan 0.000 0.489 106 L N 0.677 121.877 121.223 -0.038 0.000 2.717 106 L HA 0.377 4.717 4.340 0.000 0.000 0.239 106 L C 1.606 178.448 176.870 -0.046 0.000 1.086 106 L CA 1.072 55.900 54.840 -0.021 0.000 0.897 106 L CB 0.034 42.017 42.059 -0.126 0.000 1.214 106 L HN 0.823 nan 8.230 nan 0.000 0.508 107 S N -2.259 113.390 115.700 -0.085 0.000 2.720 107 S HA -0.043 4.427 4.470 0.000 0.000 0.222 107 S C 1.950 176.473 174.600 -0.128 0.000 0.958 107 S CA 0.740 58.848 58.200 -0.154 0.000 0.943 107 S CB -0.298 62.787 63.200 -0.190 0.000 0.779 107 S HN 0.304 nan 8.310 nan 0.000 0.526 108 S N 0.966 116.655 115.700 -0.018 0.000 2.357 108 S HA 0.213 4.683 4.470 0.000 0.000 0.221 108 S C 0.639 175.229 174.600 -0.017 0.000 1.031 108 S CA 0.172 58.387 58.200 0.025 0.000 0.982 108 S CB -0.379 62.914 63.200 0.154 0.000 0.853 108 S HN 0.607 nan 8.310 nan 0.000 0.458 109 L N 2.343 123.552 121.223 -0.024 0.000 2.309 109 L HA 0.370 4.710 4.340 0.000 0.000 0.282 109 L C 1.326 178.150 176.870 -0.077 0.000 1.036 109 L CA -0.479 54.336 54.840 -0.041 0.000 0.806 109 L CB 1.947 43.983 42.059 -0.038 0.000 1.220 109 L HN 0.239 nan 8.230 nan 0.000 0.429 110 V N 0.104 119.986 119.914 -0.054 0.000 2.788 110 V HA -0.095 4.025 4.120 0.000 0.000 0.251 110 V C 1.783 177.886 176.094 0.015 0.000 1.068 110 V CA 0.654 62.923 62.300 -0.052 0.000 1.090 110 V CB -0.345 31.544 31.823 0.110 0.000 0.710 110 V HN 0.914 nan 8.190 nan 0.000 0.467 111 Q N 0.211 120.021 119.800 0.015 0.000 1.956 111 Q HA -0.245 4.095 4.340 0.000 0.000 0.208 111 Q C 2.305 178.300 176.000 -0.009 0.000 0.998 111 Q CA 2.606 58.418 55.803 0.016 0.000 0.855 111 Q CB -0.462 28.278 28.738 0.003 0.000 0.928 111 Q HN 0.649 nan 8.270 nan 0.000 0.418 112 L N 0.937 122.138 121.223 -0.037 0.000 2.079 112 L HA -0.230 4.110 4.340 0.000 0.000 0.210 112 L C 2.420 179.264 176.870 -0.045 0.000 1.081 112 L CA 1.811 56.615 54.840 -0.059 0.000 0.752 112 L CB -0.411 41.611 42.059 -0.061 0.000 0.896 112 L HN 0.119 nan 8.230 nan 0.000 0.433 113 R N -0.090 120.373 120.500 -0.061 0.000 2.083 113 R HA -0.258 4.082 4.340 0.000 0.000 0.237 113 R C 2.488 178.803 176.300 0.025 0.000 1.137 113 R CA 2.131 58.176 56.100 -0.091 0.000 0.951 113 R CB -0.340 29.787 30.300 -0.289 0.000 0.851 113 R HN 0.476 nan 8.270 nan 0.000 0.434 114 K N 0.597 121.068 120.400 0.117 0.000 2.057 114 K HA -0.168 4.152 4.320 0.000 0.000 0.207 114 K C 1.892 178.574 176.600 0.138 0.000 1.049 114 K CA 1.588 57.998 56.287 0.207 0.000 0.931 114 K CB 0.041 32.666 32.500 0.208 0.000 0.714 114 K HN 0.126 nan 8.250 nan 0.000 0.440 115 K N 0.550 120.999 120.400 0.081 0.000 2.009 115 K HA -0.145 4.175 4.320 0.000 0.000 0.210 115 K C 2.198 178.897 176.600 0.165 0.000 1.049 115 K CA 1.640 57.971 56.287 0.074 0.000 0.929 115 K CB -0.230 32.148 32.500 -0.203 0.000 0.714 115 K HN 0.190 nan 8.250 nan 0.000 0.440 116 L N 1.062 122.371 121.223 0.143 0.000 2.141 116 L HA -0.152 4.188 4.340 0.000 0.000 0.209 116 L C 1.532 178.553 176.870 0.252 0.000 1.094 116 L CA 1.186 56.181 54.840 0.259 0.000 0.763 116 L CB -0.215 41.958 42.059 0.190 0.000 0.908 116 L HN 0.182 nan 8.230 nan 0.000 0.437 117 E N -0.186 120.115 120.200 0.169 0.000 2.403 117 E HA -0.057 4.293 4.350 0.000 0.000 0.187 117 E C 1.408 178.134 176.600 0.209 0.000 1.073 117 E CA -0.173 56.386 56.400 0.264 0.000 0.888 117 E CB 0.234 30.097 29.700 0.272 0.000 1.035 117 E HN 0.239 nan 8.360 nan 0.000 0.471 118 L N -0.087 121.093 121.223 -0.071 0.000 2.492 118 L HA 0.115 4.455 4.340 0.000 0.000 0.223 118 L C -0.099 176.380 176.870 -0.652 0.000 1.132 118 L CA 1.099 55.692 54.840 -0.411 0.000 0.850 118 L CB 0.033 41.752 42.059 -0.567 0.000 0.966 118 L HN -0.026 nan 8.230 nan 0.000 0.454 119 F N -2.744 117.340 119.950 0.224 0.000 2.561 119 F HA 0.337 4.864 4.527 0.000 0.000 0.321 119 F C 1.558 177.499 175.800 0.236 0.000 1.065 119 F CA -0.730 57.393 58.000 0.205 0.000 0.934 119 F CB 1.209 40.343 39.000 0.224 0.000 1.215 119 F HN -0.428 nan 8.300 nan 0.000 0.471 120 T N -0.725 114.014 114.554 0.307 0.000 2.901 120 T HA 0.042 4.392 4.350 0.000 0.000 0.252 120 T C -0.617 174.047 174.700 -0.061 0.000 1.035 120 T CA 1.055 63.187 62.100 0.053 0.000 1.142 120 T CB -0.102 68.562 68.868 -0.340 0.000 0.869 120 T HN 0.273 nan 8.240 nan 0.000 0.442 121 Y N -0.060 120.505 120.300 0.442 0.000 2.446 121 Y HA 0.729 5.279 4.550 0.000 0.000 0.345 121 Y C -0.341 175.868 175.900 0.516 0.000 0.984 121 Y CA -1.558 56.785 58.100 0.404 0.000 1.058 121 Y CB 1.530 40.164 38.460 0.291 0.000 1.220 121 Y HN -0.201 nan 8.280 nan 0.000 0.455 122 V N 3.462 123.725 119.914 0.581 0.000 2.888 122 V HA 0.621 4.741 4.120 0.000 0.000 0.309 122 V C -1.267 174.968 176.094 0.235 0.000 1.114 122 V CA -0.891 61.663 62.300 0.424 0.000 0.940 122 V CB 2.594 34.704 31.823 0.478 0.000 1.021 122 V HN 0.815 nan 8.190 nan 0.000 0.426 123 R N 4.632 125.171 120.500 0.064 0.000 2.574 123 R HA 0.751 5.091 4.340 0.000 0.000 0.288 123 R C -2.031 174.153 176.300 -0.194 0.000 1.004 123 R CA -0.293 55.576 56.100 -0.385 0.000 0.895 123 R CB 1.895 31.971 30.300 -0.373 0.000 1.191 123 R HN 0.674 nan 8.270 nan 0.000 0.444 124 F N -0.294 119.643 119.950 -0.022 0.000 2.770 124 F HA 0.436 4.963 4.527 0.000 0.000 0.313 124 F C -1.482 174.438 175.800 0.199 0.000 1.154 124 F CA -1.434 56.623 58.000 0.094 0.000 0.923 124 F CB 0.677 39.749 39.000 0.119 0.000 1.301 124 F HN 0.234 nan 8.300 nan 0.000 0.449 125 D N 1.042 121.696 120.400 0.423 0.000 2.312 125 D HA 0.508 5.148 4.640 0.000 0.000 0.248 125 D C -0.734 175.730 176.300 0.273 0.000 1.086 125 D CA -0.106 54.090 54.000 0.328 0.000 0.948 125 D CB 1.937 42.863 40.800 0.210 0.000 1.162 125 D HN 0.554 nan 8.370 nan 0.000 0.446 126 S N 0.249 116.066 115.700 0.195 0.000 2.501 126 S HA 0.279 4.749 4.470 0.000 0.000 0.301 126 S C -0.230 174.200 174.600 -0.284 0.000 1.096 126 S CA -0.840 57.287 58.200 -0.122 0.000 1.063 126 S CB 2.105 65.337 63.200 0.053 0.000 1.042 126 S HN 0.409 nan 8.310 nan 0.000 0.494 127 E N 2.271 122.140 120.200 -0.552 0.000 2.129 127 E HA 0.302 4.652 4.350 0.000 0.000 0.268 127 E C -1.620 174.625 176.600 -0.591 0.000 0.900 127 E CA -0.470 55.672 56.400 -0.430 0.000 0.755 127 E CB 0.696 30.194 29.700 -0.337 0.000 1.117 127 E HN 0.604 nan 8.360 nan 0.000 0.410 128 Y N 2.116 122.096 120.300 -0.534 0.000 2.323 128 Y HA 0.261 4.811 4.550 0.000 0.000 0.331 128 Y C 0.333 175.967 175.900 -0.443 0.000 1.092 128 Y CA -0.190 57.630 58.100 -0.467 0.000 1.150 128 Y CB 2.028 40.119 38.460 -0.615 0.000 1.200 128 Y HN 0.332 nan 8.280 nan 0.000 0.472 129 T N 5.146 119.696 114.554 -0.006 0.000 2.829 129 T HA 0.583 4.933 4.350 0.000 0.000 0.280 129 T C -0.525 174.264 174.700 0.148 0.000 0.999 129 T CA -0.633 61.461 62.100 -0.010 0.000 0.983 129 T CB 0.693 69.531 68.868 -0.050 0.000 0.968 129 T HN 0.363 nan 8.240 nan 0.000 0.446 130 I N 3.899 124.497 120.570 0.048 0.000 2.411 130 I HA 0.361 4.531 4.170 0.000 0.000 0.284 130 I C -0.868 175.283 176.117 0.056 0.000 1.012 130 I CA -0.965 60.396 61.300 0.102 0.000 1.119 130 I CB 1.543 39.603 38.000 0.100 0.000 1.261 130 I HN 0.332 nan 8.210 nan 0.000 0.448 131 L N 7.034 128.371 121.223 0.191 0.000 2.307 131 L HA 0.835 5.175 4.340 0.000 0.000 0.282 131 L C -0.299 176.697 176.870 0.209 0.000 1.051 131 L CA 0.001 54.949 54.840 0.180 0.000 0.804 131 L CB 1.419 43.585 42.059 0.179 0.000 1.197 131 L HN 0.661 nan 8.230 nan 0.000 0.431 132 A N 3.130 126.104 122.820 0.257 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 0.098 0.000 1.118 132 A CA -0.109 52.033 52.037 0.175 0.000 0.757 132 A CB 0.841 19.992 19.000 0.252 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 0.042 0.000 2.908 133 T HA 0.857 5.207 4.350 0.000 0.000 0.290 133 T C -0.091 174.611 174.700 0.003 0.000 1.034 133 T CA -0.194 61.923 62.100 0.027 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 0.973 123.795 122.820 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 -0.013 0.000 1.137 134 A CA -0.832 51.201 52.037 -0.007 0.000 0.807 134 A CB 1.597 20.599 19.000 0.003 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 -0.022 0.000 2.526 135 S HA 0.588 5.058 4.470 0.000 0.000 0.293 135 S C -0.954 173.623 174.600 -0.039 0.000 1.092 135 S CA -0.345 57.836 58.200 -0.031 0.000 0.980 135 S CB 1.420 64.599 63.200 -0.034 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 -0.057 0.000 3.122 136 Q HA 0.329 4.669 4.340 0.000 0.000 0.282 136 Q C -1.727 174.224 176.000 -0.082 0.000 0.947 136 Q CA -1.555 54.196 55.803 -0.086 0.000 0.812 136 Q CB 1.152 29.794 28.738 -0.159 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 -0.880 176.387 177.300 -0.055 0.000 1.144 137 P CA 1.017 64.087 63.100 -0.051 0.000 0.783 137 P CB 0.321 31.997 31.700 -0.041 0.000 0.771 138 D N -1.652 118.711 120.400 -0.062 0.000 2.788 138 D HA 0.268 4.908 4.640 0.000 0.000 0.247 138 D C -0.865 175.389 176.300 -0.076 0.000 1.236 138 D CA -0.860 53.105 54.000 -0.057 0.000 0.898 138 D CB 1.166 41.942 40.800 -0.041 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 -0.079 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 -0.139 0.000 0.639 139 S CA 0.599 58.744 58.200 -0.091 0.000 1.265 139 S CB -0.944 62.222 63.200 -0.056 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 -0.225 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 -0.307 0.000 1.079 140 A CA -0.752 51.036 52.037 -0.414 0.000 0.731 140 A CB 0.936 19.357 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 54.865 53.050 -0.094 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 4.495 120.431 115.700 0.392 0.000 2.669 144 S HA 0.437 4.908 4.470 0.000 0.000 0.270 144 S C -0.411 174.279 174.600 0.150 0.000 1.225 144 S CA -1.090 57.320 58.200 0.351 0.000 0.991 144 S CB 0.355 63.797 63.200 0.404 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 0.076 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 0.021 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 1.288 122.517 121.223 0.011 0.000 2.334 146 L HA 0.474 4.814 4.340 0.000 0.000 0.277 146 L C 0.077 176.923 176.870 -0.039 0.000 1.075 146 L CA -1.108 53.723 54.840 -0.016 0.000 0.804 146 L CB 1.496 43.539 42.059 -0.028 0.000 1.174 146 L HN 0.155 nan 8.230 nan 0.000 0.438 147 V N 3.556 123.448 119.914 -0.037 0.000 2.370 147 V HA 0.307 4.427 4.120 0.000 0.000 0.283 147 V C 0.283 176.311 176.094 -0.111 0.000 1.023 147 V CA -0.595 61.675 62.300 -0.051 0.000 0.857 147 V CB 1.972 33.821 31.823 0.044 0.000 0.985 147 V HN 0.431 nan 8.190 nan 0.000 0.443 148 V N 4.742 124.461 119.914 -0.325 0.000 2.785 148 V HA 0.386 4.506 4.120 0.000 0.000 0.300 148 V C 0.071 176.048 176.094 -0.196 0.000 1.062 148 V CA -0.362 61.743 62.300 -0.325 0.000 1.029 148 V CB 1.585 32.991 31.823 -0.695 0.000 1.024 148 V HN 0.988 nan 8.190 nan 0.000 0.477 149 Q N 2.761 122.500 119.800 -0.102 0.000 2.397 149 Q HA 0.662 5.002 4.340 0.000 0.000 0.260 149 Q C -0.843 175.153 176.000 -0.006 0.000 1.002 149 Q CA -0.544 55.103 55.803 -0.260 0.000 0.716 149 Q CB 1.407 29.908 28.738 -0.394 0.000 1.258 149 Q HN 0.901 nan 8.270 nan 0.000 0.477 150 A N 5.063 127.952 122.820 0.114 0.000 2.289 150 A HA 0.670 4.990 4.320 0.000 0.000 0.298 150 A C -0.627 176.932 177.584 -0.041 0.000 1.208 150 A CA -0.599 51.525 52.037 0.145 0.000 0.845 150 A CB 0.666 19.895 19.000 0.382 0.000 1.125 150 A HN 0.902 nan 8.150 nan 0.000 0.517 151 M N 3.491 123.054 119.600 -0.062 0.000 2.464 151 M HA 0.525 5.005 4.480 0.000 0.000 0.308 151 M C -1.763 174.474 176.300 -0.105 0.000 1.127 151 M CA -0.612 54.632 55.300 -0.093 0.000 0.913 151 M CB 1.770 34.329 32.600 -0.069 0.000 1.689 151 M HN 0.737 nan 8.290 nan 0.000 0.445 152 Y N 3.951 124.110 120.300 -0.235 0.000 2.327 152 Y HA 0.575 5.125 4.550 0.000 0.000 0.336 152 Y C -1.312 174.462 175.900 -0.210 0.000 1.035 152 Y CA -0.835 57.131 58.100 -0.223 0.000 1.165 152 Y CB 1.122 39.464 38.460 -0.196 0.000 1.181 152 Y HN 0.485 nan 8.280 nan 0.000 0.494 153 V N 9.219 128.835 119.914 -0.498 0.000 2.276 153 V HA 0.263 4.383 4.120 0.000 0.000 0.268 153 V C -2.272 173.413 176.094 -0.682 0.000 1.032 153 V CA -1.866 60.120 62.300 -0.525 0.000 0.810 153 V CB 0.570 32.175 31.823 -0.362 0.000 1.060 153 V HN 0.718 nan 8.190 nan 0.000 0.446 154 P HA 0.268 nan 4.420 nan 0.000 0.273 154 P C -2.722 174.386 177.300 -0.321 0.000 1.250 154 P CA -1.741 60.973 63.100 -0.643 0.000 0.793 154 P CB -0.121 31.255 31.700 -0.540 0.000 1.011 155 P HA 0.165 nan 4.420 nan 0.000 0.269 155 P C 0.749 178.002 177.300 -0.077 0.000 1.263 155 P CA 0.965 64.021 63.100 -0.074 0.000 0.813 155 P CB -0.340 31.405 31.700 0.074 0.000 0.868 156 G N 2.551 111.298 108.800 -0.089 0.000 2.480 156 G HA2 -0.050 3.910 3.960 0.000 0.000 0.193 156 G HA3 -0.050 3.910 3.960 0.000 0.000 0.193 156 G C 0.295 175.139 174.900 -0.093 0.000 1.004 156 G CA -0.051 45.004 45.100 -0.075 0.000 0.696 156 G HN 0.761 nan 8.290 nan 0.000 0.478 157 A N 1.936 124.676 122.820 -0.133 0.000 2.388 157 A HA 0.664 4.984 4.320 0.000 0.000 0.257 157 A C -1.693 175.803 177.584 -0.146 0.000 1.095 157 A CA -0.719 51.231 52.037 -0.146 0.000 0.791 157 A CB 0.096 18.972 19.000 -0.207 0.000 1.029 157 A HN 0.235 nan 8.150 nan 0.000 0.489 158 P HA 0.074 nan 4.420 nan 0.000 0.269 158 P C -0.621 176.553 177.300 -0.210 0.000 1.252 158 P CA -0.096 62.935 63.100 -0.114 0.000 0.780 158 P CB 0.018 31.700 31.700 -0.030 0.000 0.829 159 N N 4.811 123.401 118.700 -0.184 0.000 2.374 159 N HA 0.096 4.836 4.740 0.000 0.000 0.241 159 N C -2.137 173.198 175.510 -0.291 0.000 1.262 159 N CA -0.490 52.428 53.050 -0.220 0.000 0.880 159 N CB -0.483 37.941 38.487 -0.106 0.000 1.105 159 N HN 0.359 nan 8.380 nan 0.000 0.438 160 P HA 0.259 nan 4.420 nan 0.000 0.279 160 P C -0.296 176.853 177.300 -0.251 0.000 1.252 160 P CA -0.341 62.428 63.100 -0.552 0.000 0.811 160 P CB 1.327 32.423 31.700 -1.006 0.000 1.035 161 K N -0.435 119.851 120.400 -0.191 0.000 2.443 161 K HA 0.171 4.491 4.320 0.000 0.000 0.200 161 K C 0.362 177.013 176.600 0.084 0.000 1.278 161 K CA 0.375 56.677 56.287 0.024 0.000 0.925 161 K CB 0.594 33.091 32.500 -0.004 0.000 1.225 161 K HN 0.474 nan 8.250 nan 0.000 0.514 162 E N -0.369 119.801 120.200 -0.050 0.000 2.259 162 E HA 0.103 4.453 4.350 0.000 0.000 0.257 162 E C -0.164 176.560 176.600 0.207 0.000 0.998 162 E CA -0.719 55.665 56.400 -0.027 0.000 0.866 162 E CB 0.591 30.131 29.700 -0.266 0.000 1.220 162 E HN 0.242 nan 8.360 nan 0.000 0.415 163 W N 0.818 122.455 121.300 0.562 0.000 3.077 163 W HA 0.087 4.747 4.660 0.000 0.000 0.245 163 W C -0.143 176.281 176.519 -0.159 0.000 1.316 163 W CA 0.517 57.927 57.345 0.109 0.000 1.537 163 W CB 0.162 29.721 29.460 0.164 0.000 1.131 163 W HN 0.394 nan 8.180 nan 0.000 0.695 164 D N 1.043 120.887 120.400 -0.926 0.000 2.760 164 D HA 0.080 4.720 4.640 0.000 0.000 0.314 164 D C -0.596 175.560 176.300 -0.239 0.000 1.464 164 D CA -0.327 53.169 54.000 -0.840 0.000 0.797 164 D CB -0.137 39.779 40.800 -1.474 0.000 1.149 164 D HN -0.267 nan 8.370 nan 0.000 0.455 165 D N -0.668 119.717 120.400 -0.026 0.000 2.341 165 D HA -0.155 4.485 4.640 0.000 0.000 0.233 165 D C 1.417 177.646 176.300 -0.117 0.000 1.270 165 D CA 0.406 54.345 54.000 -0.101 0.000 0.883 165 D CB 0.400 40.991 40.800 -0.348 0.000 1.207 165 D HN 0.315 nan 8.370 nan 0.000 0.471 166 Y N -1.620 118.644 120.300 -0.059 0.000 2.352 166 Y HA -0.104 4.446 4.550 0.000 0.000 0.292 166 Y C 2.168 178.014 175.900 -0.091 0.000 1.136 166 Y CA 1.245 59.312 58.100 -0.055 0.000 1.227 166 Y CB -1.572 36.852 38.460 -0.060 0.000 0.991 166 Y HN 0.360 nan 8.280 nan 0.000 0.545 167 T N -2.603 111.280 114.554 -1.117 0.000 2.685 167 T HA -0.331 4.019 4.350 0.000 0.000 0.268 167 T C 1.233 175.598 174.700 -0.559 0.000 1.034 167 T CA 1.784 63.357 62.100 -0.879 0.000 1.149 167 T CB -1.244 66.992 68.868 -1.053 0.000 0.860 167 T HN 0.641 nan 8.240 nan 0.000 0.449 168 W N 2.275 123.403 121.300 -0.286 0.000 2.721 168 W HA 0.175 4.835 4.660 0.000 0.000 0.245 168 W C 2.671 179.155 176.519 -0.057 0.000 1.276 168 W CA -0.002 57.244 57.345 -0.165 0.000 1.342 168 W CB -0.417 28.942 29.460 -0.168 0.000 1.135 168 W HN 0.377 nan 8.180 nan 0.000 0.654 169 Q N 0.450 120.304 119.800 0.090 0.000 2.124 169 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 169 Q C 1.626 177.682 176.000 0.094 0.000 0.977 169 Q CA 1.626 57.491 55.803 0.103 0.000 0.850 169 Q CB -0.531 28.255 28.738 0.081 0.000 0.901 169 Q HN 0.174 nan 8.270 nan 0.000 0.429 170 S N -0.778 114.936 115.700 0.022 0.000 3.524 170 S HA -0.250 4.220 4.470 0.000 0.000 0.377 170 S C 0.611 175.229 174.600 0.030 0.000 0.949 170 S CA 0.266 58.464 58.200 -0.004 0.000 1.264 170 S CB -1.155 62.052 63.200 0.012 0.000 0.918 170 S HN 0.503 nan 8.310 nan 0.000 0.517 171 A N 1.094 123.928 122.820 0.023 0.000 2.067 171 A HA 0.334 4.654 4.320 0.000 0.000 0.217 171 A C 2.203 179.798 177.584 0.017 0.000 1.156 171 A CA 1.287 53.342 52.037 0.030 0.000 0.683 171 A CB -0.272 18.745 19.000 0.027 0.000 0.808 171 A HN 1.034 nan 8.150 nan 0.000 0.455 172 S N -1.004 114.696 115.700 -0.000 0.000 2.666 172 S HA 0.210 4.681 4.470 0.000 0.000 0.239 172 S C -0.088 174.505 174.600 -0.012 0.000 1.031 172 S CA -0.417 57.780 58.200 -0.005 0.000 1.015 172 S CB -0.071 63.119 63.200 -0.016 0.000 0.981 172 S HN 0.528 nan 8.310 nan 0.000 0.547 173 N N 2.768 121.455 118.700 -0.022 0.000 2.392 173 N HA 0.417 5.157 4.740 0.000 0.000 0.283 173 N C -2.978 172.528 175.510 -0.008 0.000 1.003 173 N CA -1.714 51.316 53.050 -0.034 0.000 0.892 173 N CB 1.481 39.910 38.487 -0.098 0.000 1.193 173 N HN -0.007 nan 8.380 nan 0.000 0.487 174 P HA 0.081 nan 4.420 nan 0.000 0.267 174 P C -0.957 176.308 177.300 -0.058 0.000 1.209 174 P CA -0.084 63.007 63.100 -0.015 0.000 0.763 174 P CB 0.554 32.234 31.700 -0.033 0.000 0.816 175 S N 2.191 117.866 115.700 -0.042 0.000 2.569 175 S HA 0.677 5.147 4.470 0.000 0.000 0.280 175 S C -0.737 173.803 174.600 -0.100 0.000 1.111 175 S CA -0.753 57.375 58.200 -0.120 0.000 0.887 175 S CB 1.419 64.546 63.200 -0.121 0.000 1.095 175 S HN 0.167 nan 8.310 nan 0.000 0.476 176 V N 1.518 121.348 119.914 -0.140 0.000 2.555 176 V HA 0.668 4.788 4.120 0.000 0.000 0.302 176 V C -1.241 174.876 176.094 0.038 0.000 1.038 176 V CA -0.800 61.527 62.300 0.046 0.000 0.887 176 V CB 0.680 32.577 31.823 0.123 0.000 0.991 176 V HN 0.819 nan 8.190 nan 0.000 0.434 177 F N 5.420 125.525 119.950 0.259 0.000 2.426 177 F HA 0.804 5.331 4.527 0.000 0.000 0.348 177 F C -0.171 175.825 175.800 0.327 0.000 1.124 177 F CA -0.667 57.469 58.000 0.227 0.000 1.008 177 F CB 1.410 40.483 39.000 0.122 0.000 1.139 177 F HN 0.610 nan 8.300 nan 0.000 0.452 178 F N -0.004 120.088 119.950 0.236 0.000 2.675 178 F HA 0.741 5.268 4.527 0.000 0.000 0.324 178 F C -1.166 174.724 175.800 0.149 0.000 1.106 178 F CA -1.820 56.288 58.000 0.180 0.000 0.970 178 F CB 1.192 40.290 39.000 0.164 0.000 1.385 178 F HN 0.090 nan 8.300 nan 0.000 0.489 179 K N 1.420 121.910 120.400 0.150 0.000 2.130 179 K HA 0.530 4.850 4.320 0.000 0.000 0.268 179 K C -0.864 175.738 176.600 0.005 0.000 0.983 179 K CA -1.035 55.261 56.287 0.015 0.000 0.893 179 K CB 2.293 34.845 32.500 0.086 0.000 1.066 179 K HN 0.540 nan 8.250 nan 0.000 0.450 180 V N 2.054 121.926 119.914 -0.070 0.000 2.720 180 V HA -0.019 4.101 4.120 0.000 0.000 0.307 180 V C 1.466 177.602 176.094 0.070 0.000 1.071 180 V CA 1.905 64.199 62.300 -0.009 0.000 1.199 180 V CB 0.273 32.078 31.823 -0.030 0.000 0.900 180 V HN 1.205 nan 8.190 nan 0.000 0.494 181 G N 3.601 112.466 108.800 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 0.028 175.000 174.900 0.119 0.000 1.015 181 G CA 0.146 45.301 45.100 0.091 0.000 0.621 181 G HN 0.652 nan 8.290 nan 0.000 0.506 182 D N -0.003 120.508 120.400 0.184 0.000 2.506 182 D HA 0.682 5.322 4.640 0.000 0.000 0.272 182 D C 0.129 176.587 176.300 0.265 0.000 1.214 182 D CA 0.363 54.486 54.000 0.205 0.000 1.067 182 D CB 1.068 42.010 40.800 0.236 0.000 1.117 182 D HN 0.089 nan 8.370 nan 0.000 0.578 183 T N -0.765 113.877 114.554 0.146 0.000 2.893 183 T HA 0.522 4.872 4.350 0.000 0.000 0.291 183 T C -0.892 173.677 174.700 -0.217 0.000 1.028 183 T CA -0.556 61.518 62.100 -0.042 0.000 0.995 183 T CB 0.983 69.830 68.868 -0.034 0.000 1.051 183 T HN 0.292 nan 8.240 nan 0.000 0.470 184 S N 2.784 118.185 115.700 -0.498 0.000 2.536 184 S HA 0.856 5.326 4.470 0.000 0.000 0.298 184 S C -0.944 173.578 174.600 -0.130 0.000 1.083 184 S CA -0.841 57.120 58.200 -0.399 0.000 0.995 184 S CB 1.587 64.227 63.200 -0.935 0.000 1.058 184 S HN 0.805 nan 8.310 nan 0.000 0.488 185 R N 2.208 122.719 120.500 0.018 0.000 2.548 185 R HA 0.690 5.030 4.340 0.000 0.000 0.280 185 R C -1.446 174.893 176.300 0.065 0.000 1.061 185 R CA -0.590 55.473 56.100 -0.062 0.000 0.915 185 R CB 0.802 31.059 30.300 -0.070 0.000 1.210 185 R HN 0.826 nan 8.270 nan 0.000 0.442 186 F N 0.271 120.258 119.950 0.062 0.000 2.831 186 F HA 0.785 5.312 4.527 0.000 0.000 0.318 186 F C -1.352 174.508 175.800 0.101 0.000 1.174 186 F CA -0.808 57.235 58.000 0.073 0.000 0.918 186 F CB 1.533 40.576 39.000 0.072 0.000 1.364 186 F HN 0.528 nan 8.300 nan 0.000 0.475 187 S N 0.829 116.714 115.700 0.307 0.000 2.540 187 S HA 0.821 5.292 4.470 0.000 0.000 0.275 187 S C -1.993 172.784 174.600 0.295 0.000 1.123 187 S CA -0.538 57.748 58.200 0.143 0.000 0.907 187 S CB 1.721 64.941 63.200 0.033 0.000 1.081 187 S HN 0.885 nan 8.310 nan 0.000 0.476 188 V N 4.574 124.664 119.914 0.293 0.000 2.555 188 V HA 0.617 4.737 4.120 0.000 0.000 0.302 188 V C -2.064 174.165 176.094 0.226 0.000 1.038 188 V CA -1.958 60.506 62.300 0.273 0.000 0.887 188 V CB 1.696 33.720 31.823 0.335 0.000 0.991 188 V HN 0.874 nan 8.190 nan 0.000 0.434 189 P HA 0.000 nan 4.420 nan 0.000 0.271 189 P C -0.771 176.664 177.300 0.224 0.000 1.244 189 P CA -0.226 62.990 63.100 0.194 0.000 0.793 189 P CB 0.403 32.185 31.700 0.137 0.000 0.984 190 Y N 1.627 121.981 120.300 0.091 0.000 2.697 190 Y HA 0.147 4.697 4.550 0.000 0.000 0.349 190 Y C 0.988 176.882 175.900 -0.010 0.000 1.120 190 Y CA -0.301 57.797 58.100 -0.003 0.000 1.468 190 Y CB -0.320 38.032 38.460 -0.179 0.000 1.182 190 Y HN 0.122 nan 8.280 nan 0.000 0.525 191 V N 4.094 123.861 119.914 -0.245 0.000 3.620 191 V HA 0.385 4.505 4.120 0.000 0.000 0.286 191 V C 1.053 176.903 176.094 -0.405 0.000 1.288 191 V CA 0.207 62.353 62.300 -0.256 0.000 1.178 191 V CB -1.216 30.599 31.823 -0.012 0.000 0.986 191 V HN 0.921 nan 8.190 nan 0.000 0.431 192 G N -0.041 108.186 108.800 -0.955 0.000 2.554 192 G HA2 0.317 4.277 3.960 0.000 0.000 0.238 192 G HA3 0.317 4.277 3.960 0.000 0.000 0.238 192 G C 0.531 175.200 174.900 -0.385 0.000 1.259 192 G CA -0.247 44.539 45.100 -0.523 0.000 0.843 192 G HN 0.389 nan 8.290 nan 0.000 0.582 193 L N 1.015 122.150 121.223 -0.146 0.000 2.179 193 L HA 0.129 4.469 4.340 0.000 0.000 0.208 193 L C 2.222 179.048 176.870 -0.073 0.000 1.096 193 L CA 0.994 55.767 54.840 -0.111 0.000 0.779 193 L CB -0.521 41.485 42.059 -0.088 0.000 0.922 193 L HN 0.618 nan 8.230 nan 0.000 0.443 194 A N -0.788 122.014 122.820 -0.029 0.000 2.829 194 A HA 0.315 4.635 4.320 0.000 0.000 0.248 194 A C 1.511 179.120 177.584 0.042 0.000 1.654 194 A CA 0.107 52.133 52.037 -0.017 0.000 0.860 194 A CB 0.192 19.169 19.000 -0.038 0.000 1.696 194 A HN 0.014 nan 8.150 nan 0.000 0.576 195 S N -1.062 114.609 115.700 -0.048 0.000 2.478 195 S HA 0.466 4.936 4.470 0.000 0.000 0.222 195 S C 0.596 175.094 174.600 -0.170 0.000 1.008 195 S CA 0.625 58.768 58.200 -0.095 0.000 0.928 195 S CB -0.089 62.985 63.200 -0.211 0.000 0.781 195 S HN 1.136 nan 8.310 nan 0.000 0.518 196 A N 0.131 122.879 122.820 -0.120 0.000 2.593 196 A HA 0.718 5.038 4.320 0.000 0.000 0.290 196 A C -1.821 175.868 177.584 0.175 0.000 1.126 196 A CA -0.613 51.366 52.037 -0.095 0.000 0.695 196 A CB 0.598 19.548 19.000 -0.084 0.000 1.290 196 A HN 0.125 nan 8.150 nan 0.000 0.414 197 Y N 1.598 122.008 120.300 0.182 0.000 2.304 197 Y HA 0.273 4.823 4.550 0.000 0.000 0.328 197 Y C 0.970 177.000 175.900 0.217 0.000 1.123 197 Y CA -0.911 57.283 58.100 0.157 0.000 1.218 197 Y CB 0.823 39.327 38.460 0.073 0.000 1.207 197 Y HN 0.627 nan 8.280 nan 0.000 0.495 198 N N 1.290 120.183 118.700 0.322 0.000 2.515 198 N HA 0.076 4.816 4.740 0.000 0.000 0.279 198 N C 0.001 175.640 175.510 0.216 0.000 1.164 198 N CA -0.241 53.054 53.050 0.409 0.000 0.982 198 N CB 1.383 40.046 38.487 0.294 0.000 1.170 198 N HN 0.684 nan 8.380 nan 0.000 0.474 199 C N 1.553 120.962 119.300 0.183 0.000 2.539 199 C HA 0.233 4.693 4.460 0.000 0.000 0.268 199 C C -0.036 174.719 174.990 -0.392 0.000 1.395 199 C CA 0.357 59.346 59.018 -0.048 0.000 1.757 199 C CB -1.255 26.514 27.740 0.049 0.000 1.851 199 C HN 0.499 nan 8.230 nan 0.000 0.545 200 F N -1.774 118.214 119.950 0.065 0.000 2.631 200 F HA 0.475 5.002 4.527 0.000 0.000 0.308 200 F C -0.726 175.149 175.800 0.126 0.000 1.097 200 F CA -0.971 57.059 58.000 0.049 0.000 0.952 200 F CB 1.357 40.357 39.000 -0.000 0.000 1.307 200 F HN -0.117 nan 8.300 nan 0.000 0.450 201 Y N 2.074 122.435 120.300 0.103 0.000 2.287 201 Y HA 0.313 4.863 4.550 0.000 0.000 0.325 201 Y C -1.250 174.593 175.900 -0.095 0.000 1.139 201 Y CA -1.720 56.391 58.100 0.019 0.000 1.167 201 Y CB 1.176 39.629 38.460 -0.012 0.000 1.158 201 Y HN 0.598 nan 8.280 nan 0.000 0.434 202 D N 3.964 124.116 120.400 -0.412 0.000 2.639 202 D HA 0.547 5.187 4.640 0.000 0.000 0.233 202 D C 0.055 176.053 176.300 -0.504 0.000 1.161 202 D CA 0.477 54.295 54.000 -0.303 0.000 1.003 202 D CB -0.133 40.651 40.800 -0.027 0.000 1.034 202 D HN 0.812 nan 8.370 nan 0.000 0.514 203 G N 0.499 108.653 108.800 -1.077 0.000 2.682 203 G HA2 0.512 4.472 3.960 0.000 0.000 0.303 203 G HA3 0.512 4.472 3.960 0.000 0.000 0.303 203 G C -1.682 172.832 174.900 -0.643 0.000 1.341 203 G CA -0.771 43.808 45.100 -0.868 0.000 0.784 203 G HN 0.182 nan 8.290 nan 0.000 0.497 204 Y N -1.022 119.413 120.300 0.226 0.000 2.662 204 Y HA 0.471 5.021 4.550 0.000 0.000 0.335 204 Y C 1.578 177.706 175.900 0.380 0.000 1.066 204 Y CA -0.130 58.160 58.100 0.317 0.000 1.116 204 Y CB 2.296 40.862 38.460 0.176 0.000 1.308 204 Y HN 0.535 nan 8.280 nan 0.000 0.502 205 S N -0.849 115.170 115.700 0.532 0.000 2.501 205 S HA 0.088 4.558 4.470 0.000 0.000 0.220 205 S C -0.067 174.822 174.600 0.482 0.000 0.997 205 S CA 0.805 59.250 58.200 0.408 0.000 0.919 205 S CB -0.478 62.902 63.200 0.299 0.000 0.778 205 S HN 0.826 nan 8.310 nan 0.000 0.523 206 H N -0.840 118.356 119.070 0.211 0.000 2.917 206 H HA 0.352 4.909 4.556 0.000 0.000 0.299 206 H C -2.215 173.181 175.328 0.112 0.000 1.418 206 H CA -1.217 54.913 56.048 0.136 0.000 1.138 206 H CB -0.445 29.367 29.762 0.084 0.000 1.830 206 H HN -0.010 nan 8.280 nan 0.000 0.514 207 D N 1.313 121.696 120.400 -0.030 0.000 2.608 207 D HA 0.119 4.759 4.640 0.000 0.000 0.224 207 D C -0.538 175.574 176.300 -0.313 0.000 1.123 207 D CA 0.336 54.246 54.000 -0.151 0.000 1.030 207 D CB 0.342 41.111 40.800 -0.052 0.000 1.093 207 D HN 0.396 nan 8.370 nan 0.000 0.497 208 D N -0.388 119.675 120.400 -0.562 0.000 2.217 208 D HA 0.364 5.005 4.640 0.000 0.000 0.248 208 D C 0.787 176.887 176.300 -0.333 0.000 1.008 208 D CA -0.808 52.907 54.000 -0.476 0.000 0.914 208 D CB 1.589 41.979 40.800 -0.683 0.000 1.182 208 D HN 0.080 nan 8.370 nan 0.000 0.451 209 A N 2.141 124.834 122.820 -0.211 0.000 2.123 209 A HA 0.040 4.360 4.320 0.000 0.000 0.214 209 A C 1.148 178.635 177.584 -0.161 0.000 1.152 209 A CA 0.701 52.626 52.037 -0.187 0.000 0.728 209 A CB 0.009 18.937 19.000 -0.120 0.000 0.814 209 A HN 0.542 nan 8.150 nan 0.000 0.464 210 E N -0.581 119.548 120.200 -0.120 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 56.385 56.400 -0.049 0.000 1.092 210 E CB 0.129 29.821 29.700 -0.012 0.000 1.049 210 E HN 0.354 nan 8.360 nan 0.000 0.487 211 T N 0.788 115.322 114.554 -0.033 0.000 2.813 211 T HA 0.068 4.418 4.350 0.000 0.000 0.297 211 T C 0.454 175.301 174.700 0.245 0.000 1.036 211 T CA -0.246 61.930 62.100 0.127 0.000 1.044 211 T CB 0.789 69.744 68.868 0.145 0.000 0.993 211 T HN -0.171 nan 8.240 nan 0.000 0.535 212 Q N 1.521 121.490 119.800 0.282 0.000 2.417 212 Q HA 0.195 4.535 4.340 0.000 0.000 0.241 212 Q C -0.967 175.300 176.000 0.445 0.000 1.008 212 Q CA 0.082 56.063 55.803 0.297 0.000 0.901 212 Q CB 0.685 29.546 28.738 0.204 0.000 1.259 212 Q HN 0.789 nan 8.270 nan 0.000 0.489 213 Y N -0.150 120.272 120.300 0.204 0.000 2.341 213 Y HA 0.521 5.071 4.550 0.000 0.000 0.337 213 Y C 0.349 176.235 175.900 -0.022 0.000 1.014 213 Y CA 0.479 58.556 58.100 -0.038 0.000 1.111 213 Y CB 0.996 39.467 38.460 0.017 0.000 1.194 213 Y HN 0.770 nan 8.280 nan 0.000 0.462 214 G N 4.137 112.684 108.800 -0.422 0.000 2.316 214 G HA2 -0.165 3.795 3.960 0.000 0.000 0.349 214 G HA3 -0.165 3.795 3.960 0.000 0.000 0.349 214 G C -0.024 174.910 174.900 0.056 0.000 1.274 214 G CA -0.322 44.562 45.100 -0.359 0.000 1.018 214 G HN 1.156 nan 8.290 nan 0.000 0.486 215 I N -2.027 118.559 120.570 0.026 0.000 2.617 215 I HA 0.111 4.281 4.170 0.000 0.000 0.256 215 I C 2.390 178.500 176.117 -0.012 0.000 1.167 215 I CA 2.155 63.475 61.300 0.033 0.000 1.469 215 I CB -0.785 37.207 38.000 -0.012 0.000 1.098 215 I HN 0.482 nan 8.210 nan 0.000 0.436 216 T N 1.836 116.384 114.554 -0.009 0.000 2.755 216 T HA -0.238 4.112 4.350 0.000 0.000 0.266 216 T C 1.879 176.592 174.700 0.022 0.000 1.041 216 T CA 2.203 64.301 62.100 -0.004 0.000 1.147 216 T CB -0.794 68.085 68.868 0.019 0.000 0.847 216 T HN 0.570 nan 8.240 nan 0.000 0.478 217 V N -1.653 118.291 119.914 0.051 0.000 3.406 217 V HA 0.262 4.382 4.120 0.000 0.000 0.263 217 V C 1.812 177.919 176.094 0.021 0.000 1.172 217 V CA 0.721 63.070 62.300 0.081 0.000 1.140 217 V CB -0.357 31.547 31.823 0.135 0.000 0.784 217 V HN 0.249 nan 8.190 nan 0.000 0.467 218 L N 0.689 121.875 121.223 -0.061 0.000 2.262 218 L HA 0.443 4.783 4.340 0.000 0.000 0.197 218 L C 1.411 178.255 176.870 -0.042 0.000 1.073 218 L CA 1.134 55.890 54.840 -0.141 0.000 0.800 218 L CB -0.619 41.268 42.059 -0.288 0.000 0.987 218 L HN 0.306 nan 8.230 nan 0.000 0.470 219 N N 0.179 118.859 118.700 -0.034 0.000 3.167 219 N HA -0.035 4.705 4.740 0.000 0.000 0.318 219 N C -0.806 174.706 175.510 0.004 0.000 1.268 219 N CA 0.289 53.320 53.050 -0.032 0.000 1.197 219 N CB -0.825 37.617 38.487 -0.075 0.000 1.464 219 N HN 0.317 nan 8.380 nan 0.000 0.555 220 H N 0.725 119.742 119.070 -0.087 0.000 2.581 220 H HA 0.263 4.819 4.556 0.000 0.000 0.308 220 H C 0.425 175.707 175.328 -0.078 0.000 1.040 220 H CA -0.512 55.485 56.048 -0.084 0.000 1.231 220 H CB 0.519 30.238 29.762 -0.072 0.000 1.396 220 H HN 0.141 nan 8.280 nan 0.000 0.467 221 M N 3.997 123.641 119.600 0.072 0.000 2.783 221 M HA 0.269 4.749 4.480 0.000 0.000 0.443 221 M C 0.478 176.809 176.300 0.051 0.000 1.265 221 M CA 0.223 55.568 55.300 0.074 0.000 0.844 221 M CB 0.949 33.566 32.600 0.027 0.000 1.596 221 M HN 0.823 nan 8.290 nan 0.000 0.546 222 G N 2.260 111.024 108.800 -0.060 0.000 2.582 222 G HA2 -0.087 3.873 3.960 0.000 0.000 0.222 222 G HA3 -0.087 3.873 3.960 0.000 0.000 0.222 222 G C -0.694 174.101 174.900 -0.175 0.000 1.311 222 G CA -0.209 44.798 45.100 -0.155 0.000 0.915 222 G HN 0.829 nan 8.290 nan 0.000 0.528 223 S N -1.527 114.062 115.700 -0.186 0.000 2.579 223 S HA 0.787 5.257 4.470 0.000 0.000 0.272 223 S C -0.445 174.089 174.600 -0.109 0.000 1.141 223 S CA 0.330 58.415 58.200 -0.191 0.000 0.843 223 S CB 1.800 64.906 63.200 -0.156 0.000 1.122 223 S HN 2.189 nan 8.310 nan 0.000 0.468 224 M N 2.305 121.854 119.600 -0.085 0.000 2.364 224 M HA 0.911 5.391 4.480 0.000 0.000 0.334 224 M C -0.757 175.393 176.300 -0.250 0.000 1.107 224 M CA -0.707 54.524 55.300 -0.115 0.000 0.988 224 M CB 1.824 34.384 32.600 -0.067 0.000 1.673 224 M HN 0.846 nan 8.290 nan 0.000 0.441 225 A N 3.935 126.570 122.820 -0.308 0.000 2.318 225 A HA 0.854 5.174 4.320 0.000 0.000 0.317 225 A C -1.578 175.983 177.584 -0.038 0.000 1.159 225 A CA -0.589 51.404 52.037 -0.074 0.000 0.799 225 A CB 0.500 19.503 19.000 0.005 0.000 1.194 225 A HN 0.829 nan 8.150 nan 0.000 0.479 226 F N 1.326 121.574 119.950 0.496 0.000 2.492 226 F HA 0.841 5.368 4.527 0.000 0.000 0.327 226 F C 0.681 176.657 175.800 0.293 0.000 1.079 226 F CA -0.484 57.732 58.000 0.360 0.000 0.967 226 F CB 2.126 41.283 39.000 0.263 0.000 1.169 226 F HN 0.823 nan 8.300 nan 0.000 0.472 227 R N 1.171 121.804 120.500 0.221 0.000 2.716 227 R HA 0.690 5.030 4.340 0.000 0.000 0.271 227 R C -2.202 174.080 176.300 -0.031 0.000 1.028 227 R CA -0.863 55.242 56.100 0.008 0.000 0.883 227 R CB 1.312 31.287 30.300 -0.542 0.000 1.250 227 R HN 0.658 nan 8.270 nan 0.000 0.465 228 I N 2.255 122.808 120.570 -0.028 0.000 2.428 228 I HA 0.176 4.346 4.170 0.000 0.000 0.296 228 I C 0.911 177.049 176.117 0.034 0.000 0.985 228 I CA -0.824 60.450 61.300 -0.044 0.000 1.260 228 I CB 2.092 40.035 38.000 -0.095 0.000 1.389 228 I HN 0.507 nan 8.210 nan 0.000 0.484 229 V N 4.160 124.113 119.914 0.066 0.000 2.878 229 V HA -0.073 4.047 4.120 0.000 0.000 0.250 229 V C 0.688 176.898 176.094 0.194 0.000 1.075 229 V CA 0.658 63.066 62.300 0.179 0.000 1.096 229 V CB -0.812 31.121 31.823 0.184 0.000 0.724 229 V HN 0.724 nan 8.190 nan 0.000 0.467 230 N N 1.276 120.011 118.700 0.058 0.000 2.441 230 N HA 0.061 4.801 4.740 0.000 0.000 0.251 230 N C 0.281 175.760 175.510 -0.051 0.000 1.242 230 N CA 0.152 53.209 53.050 0.012 0.000 0.898 230 N CB 0.309 38.777 38.487 -0.032 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 -0.119 176.379 176.600 -0.171 0.000 1.257 231 E CA -0.230 56.126 56.400 -0.074 0.000 0.960 231 E CB 0.156 29.829 29.700 -0.045 0.000 1.077 231 E HN 0.718 nan 8.360 nan 0.000 0.512 232 H N -1.274 117.694 119.070 -0.169 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 -0.203 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 -0.136 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 -0.343 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 -0.144 0.000 0.984 234 E CA 0.757 57.108 56.400 -0.082 0.000 0.806 234 E CB 0.128 29.814 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 -0.112 0.000 2.497 235 H HA 0.430 4.986 4.556 0.000 0.000 0.331 235 H C -0.333 174.939 175.328 -0.094 0.000 1.457 235 H CA -0.676 55.300 56.048 -0.120 0.000 1.459 235 H CB 0.518 30.175 29.762 -0.175 0.000 1.728 235 H HN -0.147 nan 8.280 nan 0.000 0.691 236 K N 0.004 120.471 120.400 0.110 0.000 2.156 236 K HA 0.345 4.665 4.320 0.000 0.000 0.250 236 K C -1.174 175.492 176.600 0.111 0.000 0.955 236 K CA -0.570 55.732 56.287 0.024 0.000 0.855 236 K CB 1.490 33.981 32.500 -0.015 0.000 1.101 236 K HN 0.694 nan 8.250 nan 0.000 0.434 237 T N 3.237 117.815 114.554 0.041 0.000 2.928 237 T HA 0.347 4.697 4.350 0.000 0.000 0.296 237 T C -1.232 173.459 174.700 -0.015 0.000 1.000 237 T CA -0.686 61.442 62.100 0.046 0.000 0.989 237 T CB 0.904 69.813 68.868 0.069 0.000 1.005 237 T HN 0.279 nan 8.240 nan 0.000 0.442 238 L N 3.600 124.811 121.223 -0.021 0.000 2.275 238 L HA 0.599 4.939 4.340 0.000 0.000 0.288 238 L C -0.332 176.515 176.870 -0.039 0.000 1.046 238 L CA -0.314 54.503 54.840 -0.038 0.000 0.805 238 L CB 1.413 43.448 42.059 -0.041 0.000 1.193 238 L HN 0.420 nan 8.230 nan 0.000 0.426 239 V N 3.793 123.678 119.914 -0.049 0.000 2.448 239 V HA 0.486 4.606 4.120 0.000 0.000 0.295 239 V C -0.195 175.855 176.094 -0.073 0.000 1.025 239 V CA -0.923 61.346 62.300 -0.052 0.000 0.859 239 V CB 1.891 33.682 31.823 -0.052 0.000 0.988 239 V HN 0.678 nan 8.190 nan 0.000 0.431 240 K N 5.222 125.577 120.400 -0.075 0.000 2.323 240 K HA 0.654 4.974 4.320 0.000 0.000 0.259 240 K C -1.209 175.312 176.600 -0.132 0.000 0.947 240 K CA -0.471 55.748 56.287 -0.114 0.000 0.819 240 K CB 1.340 33.781 32.500 -0.097 0.000 1.109 240 K HN 0.630 nan 8.250 nan 0.000 0.429 241 I N 4.520 124.950 120.570 -0.232 0.000 2.336 241 I HA 0.341 4.511 4.170 0.000 0.000 0.292 241 I C -0.047 175.887 176.117 -0.305 0.000 0.991 241 I CA -0.742 60.386 61.300 -0.287 0.000 1.227 241 I CB 1.470 39.106 38.000 -0.607 0.000 1.366 241 I HN 0.498 nan 8.210 nan 0.000 0.466 242 R N 5.185 125.584 120.500 -0.169 0.000 2.360 242 R HA 0.547 4.887 4.340 0.000 0.000 0.318 242 R C -1.222 174.957 176.300 -0.201 0.000 0.950 242 R CA -0.676 55.280 56.100 -0.239 0.000 0.837 242 R CB 2.107 32.333 30.300 -0.124 0.000 1.165 242 R HN 0.336 nan 8.270 nan 0.000 0.458 243 V N 4.952 124.687 119.914 -0.299 0.000 2.383 243 V HA 0.285 4.405 4.120 0.000 0.000 0.275 243 V C -0.676 175.272 176.094 -0.244 0.000 1.036 243 V CA -0.535 61.719 62.300 -0.077 0.000 0.889 243 V CB 0.625 32.450 31.823 0.003 0.000 0.985 243 V HN 0.572 nan 8.190 nan 0.000 0.459 244 Y N 3.464 123.830 120.300 0.110 0.000 2.387 244 Y HA 0.554 5.104 4.550 0.000 0.000 0.336 244 Y C 0.295 176.229 175.900 0.058 0.000 1.067 244 Y CA -0.541 57.591 58.100 0.053 0.000 1.114 244 Y CB 1.324 39.772 38.460 -0.021 0.000 1.208 244 Y HN 0.630 nan 8.280 nan 0.000 0.458 245 H N 3.794 122.860 119.070 -0.007 0.000 2.589 245 H HA 0.514 5.070 4.556 0.000 0.000 0.351 245 H C -1.459 173.728 175.328 -0.235 0.000 1.074 245 H CA -0.975 54.922 56.048 -0.252 0.000 1.203 245 H CB 1.561 31.172 29.762 -0.253 0.000 1.558 245 H HN 0.817 nan 8.280 nan 0.000 0.522 246 R N 3.533 123.548 120.500 -0.808 0.000 2.439 246 R HA 0.583 4.923 4.340 0.000 0.000 0.310 246 R C -1.123 174.693 176.300 -0.806 0.000 0.955 246 R CA -0.726 55.024 56.100 -0.583 0.000 0.853 246 R CB 1.197 31.272 30.300 -0.376 0.000 1.171 246 R HN 0.668 nan 8.270 nan 0.000 0.449 247 A N 4.764 127.211 122.820 -0.623 0.000 2.409 247 A HA 0.327 4.647 4.320 0.000 0.000 0.262 247 A C -0.666 176.692 177.584 -0.376 0.000 1.113 247 A CA -0.317 51.362 52.037 -0.597 0.000 0.790 247 A CB 0.315 18.783 19.000 -0.887 0.000 1.046 247 A HN 0.793 nan 8.150 nan 0.000 0.496 248 K N 1.460 121.671 120.400 -0.315 0.000 2.422 248 K HA 0.609 4.930 4.320 0.000 0.000 0.251 248 K C -0.907 175.438 176.600 -0.425 0.000 0.933 248 K CA -0.913 55.100 56.287 -0.457 0.000 0.798 248 K CB 1.129 33.249 32.500 -0.634 0.000 1.238 248 K HN 0.848 nan 8.250 nan 0.000 0.428 249 H N -0.977 118.103 119.070 0.017 0.000 2.960 249 H HA -0.112 4.444 4.556 0.000 0.000 0.325 249 H C -0.725 174.630 175.328 0.045 0.000 1.301 249 H CA -0.122 55.941 56.048 0.025 0.000 1.190 249 H CB -1.655 28.130 29.762 0.038 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 0.777 176.836 176.094 -0.059 0.000 1.055 250 V CA 0.313 62.662 62.300 0.081 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 2.128 122.249 120.200 -0.132 0.000 2.278 251 E HA 0.702 5.052 4.350 0.000 0.000 0.272 251 E C -1.030 175.140 176.600 -0.717 0.000 0.890 251 E CA -0.492 55.612 56.400 -0.493 0.000 0.770 251 E CB 1.895 31.311 29.700 -0.473 0.000 1.212 251 E HN 0.881 nan 8.360 nan 0.000 0.415 252 A N 4.519 126.796 122.820 -0.905 0.000 2.371 252 A HA 0.696 5.016 4.320 0.000 0.000 0.311 252 A C -1.513 175.726 177.584 -0.576 0.000 1.068 252 A CA -0.648 50.981 52.037 -0.679 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 1.774 123.140 121.300 0.110 0.000 2.781 253 W HA 0.486 5.146 4.660 0.000 0.000 0.345 253 W C -0.292 176.380 176.519 0.254 0.000 1.085 253 W CA -0.786 56.673 57.345 0.190 0.000 1.198 253 W CB 1.143 30.760 29.460 0.262 0.000 1.423 253 W HN 0.589 nan 8.180 nan 0.000 0.532 254 I N 1.657 122.485 120.570 0.430 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 0.287 0.000 2.070 254 I CB -1.857 36.276 38.000 0.222 0.000 3.702 254 I HN -0.039 nan 8.210 nan 0.000 0.179 255 P HA 0.292 nan 4.420 nan 0.000 0.269 255 P C -0.158 177.153 177.300 0.020 0.000 1.215 255 P CA 0.191 63.367 63.100 0.126 0.000 0.780 255 P CB 0.833 32.594 31.700 0.101 0.000 0.898 256 R N 0.773 121.239 120.500 -0.057 0.000 2.905 256 R HA 0.801 5.141 4.340 0.000 0.000 0.260 256 R C -0.551 175.696 176.300 -0.088 0.000 1.086 256 R CA -1.340 54.709 56.100 -0.086 0.000 0.978 256 R CB 0.707 30.921 30.300 -0.143 0.000 1.215 256 R HN 0.373 nan 8.270 nan 0.000 0.480 257 A N 1.865 124.634 122.820 -0.086 0.000 2.511 257 A HA 0.334 4.654 4.320 0.000 0.000 0.242 257 A C -1.891 175.659 177.584 -0.057 0.000 1.069 257 A CA -0.892 51.103 52.037 -0.069 0.000 0.763 257 A CB -0.654 18.303 19.000 -0.072 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 -0.124 177.166 177.300 -0.017 0.000 1.230 258 P CA -0.473 62.616 63.100 -0.018 0.000 0.788 258 P CB 0.396 32.086 31.700 -0.016 0.000 0.949 259 R N 0.934 121.438 120.500 0.008 0.000 2.449 259 R HA 0.258 4.598 4.340 0.000 0.000 0.296 259 R C 0.821 177.057 176.300 -0.107 0.000 1.047 259 R CA 0.184 56.253 56.100 -0.052 0.000 1.018 259 R CB 0.132 30.363 30.300 -0.115 0.000 0.962 259 R HN 0.584 nan 8.270 nan 0.000 0.428 260 A N 5.907 128.640 122.820 -0.145 0.000 1.938 260 A HA 0.204 4.524 4.320 0.000 0.000 0.207 260 A C 0.570 178.046 177.584 -0.180 0.000 1.292 260 A CA 0.101 52.053 52.037 -0.142 0.000 0.700 260 A CB 0.080 18.996 19.000 -0.140 0.000 0.947 260 A HN 0.558 nan 8.150 nan 0.000 0.476 261 L N 0.821 121.896 121.223 -0.247 0.000 2.454 261 L HA 0.328 4.668 4.340 0.000 0.000 0.256 261 L C -2.164 174.562 176.870 -0.240 0.000 1.136 261 L CA -2.219 52.486 54.840 -0.226 0.000 0.804 261 L CB 0.143 42.012 42.059 -0.317 0.000 1.181 261 L HN 0.131 nan 8.230 nan 0.000 0.469 262 P HA 0.090 nan 4.420 nan 0.000 0.272 262 P C -1.379 175.851 177.300 -0.117 0.000 1.240 262 P CA -0.057 62.977 63.100 -0.111 0.000 0.791 262 P CB 0.391 32.094 31.700 0.005 0.000 0.978 263 Y N -0.551 119.794 120.300 0.076 0.000 2.376 263 Y HA 0.286 4.836 4.550 0.000 0.000 0.325 263 Y C 1.972 177.916 175.900 0.074 0.000 1.199 263 Y CA 0.234 58.382 58.100 0.081 0.000 1.206 263 Y CB 1.455 39.950 38.460 0.058 0.000 1.229 263 Y HN 0.404 nan 8.280 nan 0.000 0.480 264 T N -3.570 111.140 114.554 0.260 0.000 3.010 264 T HA 0.225 4.575 4.350 0.000 0.000 0.252 264 T C 0.222 174.998 174.700 0.127 0.000 0.963 264 T CA 0.097 62.291 62.100 0.157 0.000 0.952 264 T CB 0.314 69.252 68.868 0.116 0.000 1.182 264 T HN 0.396 nan 8.240 nan 0.000 0.495 265 S N -0.304 115.476 115.700 0.134 0.000 2.546 265 S HA 0.665 5.135 4.470 0.000 0.000 0.274 265 S C -1.106 173.521 174.600 0.046 0.000 1.121 265 S CA -0.872 57.376 58.200 0.081 0.000 0.887 265 S CB 1.243 64.492 63.200 0.081 0.000 1.094 265 S HN 0.403 nan 8.310 nan 0.000 0.474 266 I N 3.482 124.060 120.570 0.015 0.000 2.587 266 I HA 0.313 4.483 4.170 0.000 0.000 0.284 266 I C 1.475 177.580 176.117 -0.021 0.000 1.134 266 I CA 1.592 62.877 61.300 -0.025 0.000 1.410 266 I CB 0.494 38.486 38.000 -0.013 0.000 1.392 266 I HN 1.084 nan 8.210 nan 0.000 0.545 267 G N 5.066 113.836 108.800 -0.051 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 0.182 175.071 174.900 -0.018 0.000 0.979 267 G CA -0.202 44.866 45.100 -0.054 0.000 0.641 267 G HN 0.578 nan 8.290 nan 0.000 0.530 268 R N -0.229 120.292 120.500 0.036 0.000 2.854 268 R HA 0.715 5.055 4.340 0.000 0.000 0.271 268 R C 1.003 177.395 176.300 0.153 0.000 0.996 268 R CA -0.129 56.017 56.100 0.076 0.000 0.961 268 R CB 0.333 30.687 30.300 0.089 0.000 1.182 268 R HN 0.458 nan 8.270 nan 0.000 0.479 269 T N -2.529 112.141 114.554 0.194 0.000 3.113 269 T HA 0.000 4.350 4.350 0.000 0.000 0.256 269 T C 0.309 175.168 174.700 0.266 0.000 1.131 269 T CA -0.261 62.003 62.100 0.273 0.000 1.074 269 T CB -0.312 68.733 68.868 0.296 0.000 0.944 269 T HN 0.462 nan 8.240 nan 0.000 0.516 270 N N 3.068 121.886 118.700 0.197 0.000 2.293 270 N HA 0.080 4.820 4.740 0.000 0.000 0.253 270 N C -0.455 175.173 175.510 0.196 0.000 1.248 270 N CA 0.242 53.368 53.050 0.127 0.000 0.845 270 N CB -0.010 38.514 38.487 0.062 0.000 1.073 270 N HN 0.713 nan 8.380 nan 0.000 0.464 271 Y N -0.872 119.461 120.300 0.054 0.000 2.549 271 Y HA 0.702 5.252 4.550 0.000 0.000 0.339 271 Y C -2.481 173.437 175.900 0.030 0.000 1.053 271 Y CA -2.764 55.350 58.100 0.024 0.000 1.105 271 Y CB 0.340 38.795 38.460 -0.007 0.000 1.258 271 Y HN 0.353 nan 8.280 nan 0.000 0.478 272 P HA 0.147 nan 4.420 nan 0.000 0.275 272 P C -1.254 176.094 177.300 0.081 0.000 1.228 272 P CA -0.497 62.655 63.100 0.087 0.000 0.786 272 P CB 1.369 33.126 31.700 0.095 0.000 0.927 273 K N 1.761 122.174 120.400 0.022 0.000 2.202 273 K HA 0.118 4.438 4.320 0.000 0.000 0.264 273 K C 0.160 176.790 176.600 0.050 0.000 1.010 273 K CA -0.454 55.847 56.287 0.023 0.000 0.940 273 K CB -0.167 32.332 32.500 -0.001 0.000 0.983 273 K HN 0.451 nan 8.250 nan 0.000 0.475 274 N N -0.099 118.634 118.700 0.055 0.000 2.607 274 N HA -0.214 4.526 4.740 0.000 0.000 0.285 274 N C -0.688 174.857 175.510 0.057 0.000 1.151 274 N CA 0.506 53.585 53.050 0.048 0.000 0.749 274 N CB -0.820 37.686 38.487 0.032 0.000 0.923 274 N HN 0.623 nan 8.380 nan 0.000 0.552 275 T N -0.154 114.446 114.554 0.077 0.000 2.893 275 T HA 0.376 4.726 4.350 0.000 0.000 0.279 275 T C -0.116 174.607 174.700 0.039 0.000 0.991 275 T CA -0.552 61.590 62.100 0.070 0.000 0.950 275 T CB 1.095 70.034 68.868 0.118 0.000 1.223 275 T HN 0.315 nan 8.240 nan 0.000 0.585 276 E N 0.895 121.107 120.200 0.019 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 -0.005 0.000 0.950 276 E CA -2.164 54.241 56.400 0.008 0.000 0.827 276 E CB 1.130 30.833 29.700 0.005 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 0.191 177.477 177.300 -0.024 0.000 1.182 277 P CA 0.160 63.250 63.100 -0.016 0.000 0.761 277 P CB 0.581 32.275 31.700 -0.011 0.000 0.795 278 V N 4.029 123.920 119.914 -0.038 0.000 3.354 278 V HA 0.145 4.265 4.120 0.000 0.000 0.258 278 V C 0.627 176.700 176.094 -0.035 0.000 1.159 278 V CA 0.426 62.700 62.300 -0.043 0.000 1.125 278 V CB -0.341 31.440 31.823 -0.069 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 -0.031 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 -0.017 0.000 1.019 279 I CA -0.232 61.053 61.300 -0.024 0.000 1.302 279 I CB 0.905 38.890 38.000 -0.025 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 -0.009 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 -0.006 0.000 0.901 280 K HN 0.449 nan 8.250 nan 0.000 0.475 281 K N 3.968 124.363 120.400 -0.009 0.000 2.350 281 K HA 0.046 4.367 4.320 0.000 0.000 0.279 281 K C -0.104 176.491 176.600 -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 2.892 123.385 120.500 -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 56.437 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 2.050 110.838 108.800 -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 -1.307 173.570 174.900 -0.037 0.000 1.294 284 G CA -0.973 44.110 45.100 -0.029 0.000 0.962 284 G HN 0.444 nan 8.290 nan 0.000 0.508 285 D N -0.864 119.506 120.400 -0.051 0.000 2.335 285 D HA 0.151 4.791 4.640 0.000 0.000 0.236 285 D C 1.836 178.095 176.300 -0.068 0.000 1.297 285 D CA -0.040 53.924 54.000 -0.059 0.000 0.906 285 D CB 0.883 41.629 40.800 -0.091 0.000 1.164 285 D HN 0.339 nan 8.370 nan 0.000 0.469 286 I N 0.541 121.073 120.570 -0.063 0.000 2.394 286 I HA -0.250 3.920 4.170 0.000 0.000 0.251 286 I C 1.645 177.697 176.117 -0.108 0.000 1.136 286 I CA 1.202 62.462 61.300 -0.066 0.000 1.425 286 I CB 0.176 38.145 38.000 -0.050 0.000 1.079 286 I HN 0.221 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 0.857 177.242 176.600 -0.358 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 0.264 115.808 115.700 -0.261 0.000 2.566 288 S HA 0.075 4.545 4.470 0.000 0.000 0.280 288 S C -0.053 174.352 174.600 -0.325 0.000 1.343 288 S CA -0.251 57.791 58.200 -0.263 0.000 1.036 288 S CB 0.176 63.311 63.200 -0.108 0.000 0.866 288 S HN 0.097 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