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 1ruh_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 VLSHMGSMAF 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 1.611 121.620 119.914 0.157 0.000 2.546 18 V HA 0.877 4.997 4.120 0.000 0.000 0.284 18 V C 0.996 177.099 176.094 0.014 0.000 1.050 18 V CA 0.518 62.881 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 4.238 127.035 122.820 -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 -0.033 120.493 120.570 -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 60.507 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 0.090 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 55.621 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 0.001 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 -1.173 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 0.004 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 -0.937 176.364 177.300 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 -0.001 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 -0.003 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 -0.012 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 -1.549 119.012 120.570 -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 60.083 61.300 -0.016 0.000 0.973 51 I CB 1.684 39.673 38.000 -0.018 0.000 1.252 51 I HN -0.193 nan 8.210 nan 0.000 0.463 52 E N 2.350 122.541 120.200 -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 -0.013 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 -0.048 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 1.856 177.569 175.900 -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 1.317 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 -1.872 117.304 119.070 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 -2.371 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 0.322 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 39.444 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 0.508 120.668 120.200 -0.066 0.000 2.437 64 E HA 0.009 4.359 4.350 0.000 0.000 0.189 64 E C 0.479 177.116 176.600 0.061 0.000 1.054 64 E CA 0.599 57.006 56.400 0.012 0.000 0.874 64 E CB 0.105 29.822 29.700 0.028 0.000 1.011 64 E HN 0.583 nan 8.360 nan 0.000 0.474 65 T N -2.707 111.868 114.554 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 -0.580 61.535 62.100 0.026 0.000 0.897 65 T CB 0.247 69.125 68.868 0.017 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 4.640 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 0.231 54.235 54.000 0.007 0.000 0.879 66 D CB 1.963 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 1.935 178.067 176.094 0.063 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 0.013 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 0.014 0.000 0.985 68 E CA 1.751 58.151 56.400 -0.000 0.000 0.814 68 E CB -0.583 29.114 29.700 -0.005 0.000 0.752 68 E HN 0.711 nan 8.360 nan 0.000 0.466 69 C N -0.556 118.773 119.300 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 0.106 0.000 1.302 69 C CA 0.547 59.597 59.018 0.054 0.000 1.720 69 C CB -1.424 26.352 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 0.000 0.000 2.134 70 F HA 0.049 4.576 4.527 0.000 0.000 0.299 70 F C 1.760 177.570 175.800 0.016 0.000 1.097 70 F CA 1.745 59.764 58.000 0.031 0.000 1.264 70 F CB -0.209 38.841 39.000 0.083 0.000 1.001 70 F HN 0.141 nan 8.300 nan 0.000 0.479 71 L N -0.871 120.346 121.223 -0.009 0.000 2.640 71 L HA 0.248 4.588 4.340 0.000 0.000 0.230 71 L C 1.958 178.719 176.870 -0.182 0.000 1.123 71 L CA 0.501 55.250 54.840 -0.152 0.000 0.900 71 L CB -0.502 41.499 42.059 -0.097 0.000 1.146 71 L HN 0.198 nan 8.230 nan 0.000 0.484 72 G N 1.136 109.861 108.800 -0.126 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 0.543 175.354 174.900 -0.148 0.000 1.222 72 G CA -0.388 44.621 45.100 -0.150 0.000 0.871 72 G HN 0.301 nan 8.290 nan 0.000 0.525 73 R N -0.770 119.644 120.500 -0.143 0.000 2.732 73 R HA 0.765 5.105 4.340 0.000 0.000 0.278 73 R C -0.227 175.997 176.300 -0.127 0.000 0.976 73 R CA -0.824 55.204 56.100 -0.121 0.000 0.963 73 R CB 1.270 31.515 30.300 -0.091 0.000 1.150 73 R HN -0.050 nan 8.270 nan 0.000 0.478 74 A N 1.295 124.048 122.820 -0.113 0.000 2.520 74 A HA 0.459 4.779 4.320 0.000 0.000 0.245 74 A C -0.121 177.475 177.584 0.020 0.000 1.072 74 A CA 0.113 52.110 52.037 -0.067 0.000 0.761 74 A CB 0.010 18.965 19.000 -0.075 0.000 1.004 74 A HN 0.851 nan 8.150 nan 0.000 0.499 75 A N 1.726 124.585 122.820 0.064 0.000 2.374 75 A HA 0.553 4.873 4.320 0.000 0.000 0.317 75 A C -0.063 177.572 177.584 0.085 0.000 1.094 75 A CA -0.360 51.720 52.037 0.072 0.000 0.765 75 A CB 0.841 19.838 19.000 -0.006 0.000 1.268 75 A HN 1.519 nan 8.150 nan 0.000 0.438 76 C N 2.681 121.982 119.300 0.003 0.000 2.629 76 C HA 0.423 4.883 4.460 0.000 0.000 0.410 76 C C 1.514 176.365 174.990 -0.232 0.000 1.339 76 C CA 0.457 59.253 59.018 -0.370 0.000 1.810 76 C CB -0.954 26.561 27.740 -0.376 0.000 2.549 76 C HN 1.199 nan 8.230 nan 0.000 0.589 77 V N 2.522 122.290 119.914 -0.243 0.000 3.605 77 V HA 0.403 4.523 4.120 0.000 0.000 0.284 77 V C 0.067 176.089 176.094 -0.119 0.000 1.386 77 V CA 0.592 62.834 62.300 -0.096 0.000 1.053 77 V CB -0.981 30.860 31.823 0.030 0.000 0.857 77 V HN 0.967 nan 8.190 nan 0.000 0.436 78 H N -0.840 117.970 119.070 -0.434 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 -0.497 0.000 1.096 78 H CA -0.271 55.435 56.048 -0.571 0.000 1.385 78 H CB 1.892 30.921 29.762 -1.222 0.000 2.027 78 H HN -0.001 nan 8.280 nan 0.000 0.499 79 V N 4.752 124.152 119.914 -0.856 0.000 2.444 79 V HA 0.582 4.702 4.120 0.000 0.000 0.294 79 V C 0.208 175.802 176.094 -0.833 0.000 1.022 79 V CA -0.339 61.555 62.300 -0.677 0.000 0.850 79 V CB 1.444 33.036 31.823 -0.385 0.000 0.992 79 V HN 0.888 nan 8.190 nan 0.000 0.426 80 T N 3.293 117.435 114.554 -0.686 0.000 2.773 80 T HA 0.755 5.105 4.350 0.000 0.000 0.278 80 T C -1.339 173.202 174.700 -0.266 0.000 1.011 80 T CA -0.456 61.388 62.100 -0.428 0.000 1.014 80 T CB 2.018 70.741 68.868 -0.243 0.000 1.293 80 T HN 0.968 nan 8.240 nan 0.000 0.554 81 E N 1.020 121.133 120.200 -0.144 0.000 2.363 81 E HA 0.564 4.914 4.350 0.000 0.000 0.281 81 E C -1.478 175.097 176.600 -0.041 0.000 0.953 81 E CA -0.866 55.471 56.400 -0.106 0.000 0.778 81 E CB 1.519 31.163 29.700 -0.094 0.000 1.220 81 E HN 0.761 nan 8.360 nan 0.000 0.431 82 I N -0.495 120.054 120.570 -0.035 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 -0.989 60.309 61.300 -0.004 0.000 1.019 82 I CB 2.176 40.213 38.000 0.062 0.000 1.227 82 I HN 0.654 nan 8.210 nan 0.000 0.434 83 Q N 2.448 122.212 119.800 -0.060 0.000 2.433 83 Q HA 0.489 4.829 4.340 0.000 0.000 0.279 83 Q C -1.543 174.372 176.000 -0.142 0.000 1.105 83 Q CA -0.947 54.804 55.803 -0.087 0.000 0.815 83 Q CB 2.334 31.021 28.738 -0.084 0.000 1.403 83 Q HN 0.663 nan 8.270 nan 0.000 0.435 84 N N 1.503 120.117 118.700 -0.142 0.000 2.437 84 N HA 0.300 5.040 4.740 0.000 0.000 0.259 84 N C -1.650 173.744 175.510 -0.192 0.000 0.983 84 N CA -0.260 52.664 53.050 -0.209 0.000 0.937 84 N CB 0.803 39.188 38.487 -0.169 0.000 1.122 84 N HN 0.690 nan 8.380 nan 0.000 0.499 85 K N 0.980 121.228 120.400 -0.254 0.000 2.578 85 K HA 0.281 4.601 4.320 0.000 0.000 0.287 85 K C -1.510 174.905 176.600 -0.308 0.000 1.010 85 K CA -0.924 55.230 56.287 -0.221 0.000 0.889 85 K CB 0.521 32.907 32.500 -0.189 0.000 1.514 85 K HN 0.182 nan 8.250 nan 0.000 0.424 86 D N 0.749 120.893 120.400 -0.427 0.000 2.434 86 D HA 0.133 4.773 4.640 0.000 0.000 0.252 86 D C 0.494 176.586 176.300 -0.348 0.000 1.185 86 D CA 0.189 53.801 54.000 -0.646 0.000 0.886 86 D CB 1.347 41.591 40.800 -0.926 0.000 1.148 86 D HN 0.615 nan 8.370 nan 0.000 0.483 87 A N 3.510 126.173 122.820 -0.262 0.000 2.251 87 A HA 0.052 4.372 4.320 0.000 0.000 0.209 87 A C 1.164 178.718 177.584 -0.051 0.000 1.187 87 A CA -0.054 51.864 52.037 -0.198 0.000 0.823 87 A CB -0.230 18.637 19.000 -0.221 0.000 0.846 87 A HN 0.543 nan 8.150 nan 0.000 0.486 88 T N 1.000 115.516 114.554 -0.064 0.000 2.822 88 T HA 0.345 4.695 4.350 0.000 0.000 0.288 88 T C 1.344 176.040 174.700 -0.007 0.000 0.991 88 T CA 1.440 63.535 62.100 -0.008 0.000 1.176 88 T CB 0.047 68.896 68.868 -0.032 0.000 0.951 88 T HN 1.375 nan 8.240 nan 0.000 0.526 89 G N 3.340 112.165 108.800 0.041 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 -0.015 174.916 174.900 0.053 0.000 1.010 89 G CA -0.426 44.699 45.100 0.042 0.000 0.736 89 G HN 0.625 nan 8.290 nan 0.000 0.513 90 I N 0.425 121.049 120.570 0.091 0.000 2.336 90 I HA 0.401 4.571 4.170 0.000 0.000 0.292 90 I C 0.547 176.776 176.117 0.187 0.000 0.991 90 I CA -1.816 59.546 61.300 0.104 0.000 1.227 90 I CB 1.436 39.466 38.000 0.051 0.000 1.366 90 I HN -0.100 nan 8.210 nan 0.000 0.466 91 D N 3.287 123.765 120.400 0.129 0.000 2.349 91 D HA 0.032 4.672 4.640 0.000 0.000 0.215 91 D C 0.540 176.923 176.300 0.137 0.000 1.016 91 D CA 0.834 54.907 54.000 0.120 0.000 0.870 91 D CB 0.196 41.039 40.800 0.073 0.000 0.917 91 D HN 0.617 nan 8.370 nan 0.000 0.524 92 N N -0.246 118.564 118.700 0.185 0.000 2.701 92 N HA 0.027 4.767 4.740 0.000 0.000 0.258 92 N C 0.322 175.960 175.510 0.213 0.000 1.262 92 N CA -0.241 52.903 53.050 0.157 0.000 0.780 92 N CB 0.367 38.902 38.487 0.079 0.000 1.380 92 N HN 0.007 nan 8.380 nan 0.000 0.548 93 H N 0.747 119.885 119.070 0.113 0.000 2.352 93 H HA -0.175 4.381 4.556 0.000 0.000 0.299 93 H C 2.013 177.232 175.328 -0.182 0.000 1.097 93 H CA 1.247 57.365 56.048 0.116 0.000 1.311 93 H CB 0.469 30.499 29.762 0.446 0.000 1.377 93 H HN 0.430 nan 8.280 nan 0.000 0.504 94 R N 1.692 122.091 120.500 -0.168 0.000 2.081 94 R HA -0.125 4.215 4.340 0.000 0.000 0.235 94 R C 1.902 178.040 176.300 -0.270 0.000 1.131 94 R CA 1.646 57.374 56.100 -0.620 0.000 0.960 94 R CB -0.322 29.765 30.300 -0.355 0.000 0.856 94 R HN 0.353 nan 8.270 nan 0.000 0.436 95 E N -0.849 119.292 120.200 -0.099 0.000 2.268 95 E HA -0.045 4.305 4.350 0.000 0.000 0.195 95 E C 1.008 177.579 176.600 -0.049 0.000 0.995 95 E CA 0.875 57.245 56.400 -0.051 0.000 0.836 95 E CB 0.021 29.716 29.700 -0.009 0.000 0.763 95 E HN 0.504 nan 8.360 nan 0.000 0.491 96 A N 0.899 123.689 122.820 -0.050 0.000 2.278 96 A HA -0.005 4.315 4.320 0.000 0.000 0.212 96 A C 0.183 177.720 177.584 -0.079 0.000 1.213 96 A CA -0.029 51.975 52.037 -0.056 0.000 0.840 96 A CB 0.034 19.001 19.000 -0.054 0.000 0.866 96 A HN 0.067 nan 8.150 nan 0.000 0.489 97 K N -0.852 119.488 120.400 -0.099 0.000 3.071 97 K HA -0.195 4.125 4.320 0.000 0.000 0.265 97 K C 0.417 176.977 176.600 -0.067 0.000 1.060 97 K CA 0.794 57.029 56.287 -0.086 0.000 0.767 97 K CB -2.621 29.849 32.500 -0.051 0.000 1.241 97 K HN 0.562 nan 8.250 nan 0.000 0.486 98 L N -0.296 120.881 121.223 -0.076 0.000 2.610 98 L HA 0.009 4.349 4.340 0.000 0.000 0.232 98 L C 0.397 177.418 176.870 0.252 0.000 1.149 98 L CA 0.637 55.470 54.840 -0.013 0.000 0.872 98 L CB -0.116 41.914 42.059 -0.048 0.000 0.992 98 L HN 0.375 nan 8.230 nan 0.000 0.447 99 F N -2.447 117.604 119.950 0.169 0.000 3.255 99 F HA 0.252 4.780 4.527 0.000 0.000 0.319 99 F C -0.958 175.018 175.800 0.294 0.000 0.980 99 F CA -1.504 56.650 58.000 0.257 0.000 1.387 99 F CB -0.825 38.401 39.000 0.376 0.000 1.655 99 F HN -0.189 nan 8.300 nan 0.000 0.819 100 N N 2.475 121.388 118.700 0.355 0.000 2.366 100 N HA 0.568 5.308 4.740 0.000 0.000 0.277 100 N C -1.408 174.448 175.510 0.576 0.000 1.275 100 N CA 0.158 53.388 53.050 0.300 0.000 0.964 100 N CB 0.688 39.341 38.487 0.276 0.000 1.167 100 N HN 0.850 nan 8.380 nan 0.000 0.568 101 D N -1.180 119.509 120.400 0.482 0.000 2.654 101 D HA 0.138 4.778 4.640 0.000 0.000 0.231 101 D C -1.836 174.745 176.300 0.469 0.000 1.239 101 D CA -0.523 53.749 54.000 0.455 0.000 0.790 101 D CB 1.029 42.054 40.800 0.374 0.000 1.480 101 D HN 0.484 nan 8.370 nan 0.000 0.442 102 W N 2.619 124.021 121.300 0.170 0.000 2.781 102 W HA 0.404 5.064 4.660 0.000 0.000 0.333 102 W C -1.029 175.460 176.519 -0.050 0.000 1.047 102 W CA -0.958 56.423 57.345 0.061 0.000 1.236 102 W CB 1.654 31.131 29.460 0.029 0.000 1.394 102 W HN 0.181 nan 8.180 nan 0.000 0.466 103 K N 7.945 128.182 120.400 -0.273 0.000 2.111 103 K HA 0.167 4.487 4.320 0.000 0.000 0.249 103 K C 0.442 176.494 176.600 -0.913 0.000 1.157 103 K CA -0.237 55.780 56.287 -0.450 0.000 1.048 103 K CB -0.454 31.913 32.500 -0.222 0.000 1.498 103 K HN 0.605 nan 8.250 nan 0.000 0.344 104 I N 3.098 122.907 120.570 -1.267 0.000 3.153 104 I HA -0.326 3.844 4.170 0.000 0.000 0.330 104 I C 0.662 176.299 176.117 -0.800 0.000 1.198 104 I CA 1.007 61.359 61.300 -1.581 0.000 1.475 104 I CB -0.378 37.060 38.000 -0.936 0.000 1.295 104 I HN 0.680 nan 8.210 nan 0.000 0.540 105 N N 4.684 123.052 118.700 -0.553 0.000 3.348 105 N HA 0.318 5.058 4.740 0.000 0.000 0.233 105 N C -1.075 174.451 175.510 0.027 0.000 1.440 105 N CA -0.714 52.227 53.050 -0.182 0.000 0.887 105 N CB 0.751 39.166 38.487 -0.120 0.000 1.410 105 N HN 0.308 nan 8.380 nan 0.000 0.502 106 L N 0.528 121.732 121.223 -0.031 0.000 3.298 106 L HA 0.495 4.835 4.340 0.000 0.000 0.296 106 L C 0.203 177.035 176.870 -0.063 0.000 1.237 106 L CA 0.339 55.159 54.840 -0.033 0.000 1.038 106 L CB 0.276 42.257 42.059 -0.130 0.000 1.423 106 L HN 0.744 nan 8.230 nan 0.000 0.605 107 S N -2.482 113.178 115.700 -0.067 0.000 2.629 107 S HA 0.083 4.553 4.470 0.000 0.000 0.236 107 S C 1.695 176.229 174.600 -0.110 0.000 1.010 107 S CA 0.556 58.673 58.200 -0.139 0.000 0.981 107 S CB 0.607 63.700 63.200 -0.179 0.000 0.919 107 S HN 0.277 nan 8.310 nan 0.000 0.514 108 S N 1.424 117.120 115.700 -0.005 0.000 2.383 108 S HA 0.138 4.609 4.470 0.000 0.000 0.227 108 S C 0.504 175.097 174.600 -0.012 0.000 1.026 108 S CA 0.681 58.900 58.200 0.032 0.000 0.981 108 S CB -0.208 63.080 63.200 0.148 0.000 0.818 108 S HN 0.437 nan 8.310 nan 0.000 0.472 109 L N 1.163 122.368 121.223 -0.031 0.000 2.331 109 L HA 0.453 4.793 4.340 0.000 0.000 0.275 109 L C 1.079 177.902 176.870 -0.079 0.000 1.022 109 L CA -0.652 54.160 54.840 -0.046 0.000 0.812 109 L CB 1.994 44.024 42.059 -0.049 0.000 1.257 109 L HN 0.091 nan 8.230 nan 0.000 0.435 110 V N -1.351 118.534 119.914 -0.048 0.000 3.307 110 V HA 0.030 4.150 4.120 0.000 0.000 0.253 110 V C 1.708 177.812 176.094 0.017 0.000 1.149 110 V CA 0.419 62.695 62.300 -0.041 0.000 1.112 110 V CB -0.228 31.657 31.823 0.104 0.000 0.777 110 V HN 0.905 nan 8.190 nan 0.000 0.464 111 Q N 0.393 120.199 119.800 0.011 0.000 1.985 111 Q HA -0.220 4.120 4.340 0.000 0.000 0.207 111 Q C 2.280 178.272 176.000 -0.014 0.000 0.996 111 Q CA 2.522 58.332 55.803 0.011 0.000 0.851 111 Q CB -0.399 28.337 28.738 -0.003 0.000 0.921 111 Q HN 0.636 nan 8.270 nan 0.000 0.418 112 L N 0.905 122.102 121.223 -0.044 0.000 2.079 112 L HA -0.211 4.129 4.340 0.000 0.000 0.210 112 L C 2.422 179.264 176.870 -0.047 0.000 1.081 112 L CA 1.743 56.543 54.840 -0.065 0.000 0.752 112 L CB -0.389 41.627 42.059 -0.071 0.000 0.896 112 L HN 0.097 nan 8.230 nan 0.000 0.433 113 R N -0.072 120.391 120.500 -0.062 0.000 2.083 113 R HA -0.258 4.082 4.340 0.000 0.000 0.237 113 R C 2.482 178.801 176.300 0.031 0.000 1.137 113 R CA 2.129 58.177 56.100 -0.087 0.000 0.951 113 R CB -0.336 29.794 30.300 -0.282 0.000 0.851 113 R HN 0.465 nan 8.270 nan 0.000 0.434 114 K N 0.597 121.070 120.400 0.121 0.000 2.057 114 K HA -0.168 4.152 4.320 0.000 0.000 0.207 114 K C 1.892 178.575 176.600 0.138 0.000 1.049 114 K CA 1.588 58.000 56.287 0.208 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 0.073 0.000 0.929 115 K CB -0.230 32.147 32.500 -0.205 0.000 0.714 115 K HN 0.190 nan 8.250 nan 0.000 0.440 116 L N 1.062 122.373 121.223 0.145 0.000 2.141 116 L HA -0.152 4.188 4.340 0.000 0.000 0.209 116 L C 1.532 178.556 176.870 0.258 0.000 1.094 116 L CA 1.186 56.184 54.840 0.263 0.000 0.763 116 L CB -0.215 41.962 42.059 0.197 0.000 0.908 116 L HN 0.182 nan 8.230 nan 0.000 0.437 117 E N -0.186 120.120 120.200 0.176 0.000 2.403 117 E HA -0.057 4.293 4.350 0.000 0.000 0.187 117 E C 1.408 178.123 176.600 0.191 0.000 1.073 117 E CA -0.173 56.386 56.400 0.265 0.000 0.888 117 E CB 0.234 30.113 29.700 0.299 0.000 1.035 117 E HN 0.239 nan 8.360 nan 0.000 0.471 118 L N 0.113 121.289 121.223 -0.079 0.000 2.492 118 L HA 0.100 4.440 4.340 0.000 0.000 0.223 118 L C -0.202 176.273 176.870 -0.658 0.000 1.132 118 L CA 1.045 55.635 54.840 -0.417 0.000 0.850 118 L CB 0.056 41.773 42.059 -0.571 0.000 0.966 118 L HN -0.047 nan 8.230 nan 0.000 0.454 119 F N -2.662 117.419 119.950 0.218 0.000 2.561 119 F HA 0.406 4.933 4.527 0.000 0.000 0.321 119 F C 1.575 177.515 175.800 0.232 0.000 1.065 119 F CA -0.810 57.311 58.000 0.201 0.000 0.934 119 F CB 0.820 39.953 39.000 0.222 0.000 1.215 119 F HN -0.423 nan 8.300 nan 0.000 0.471 120 T N -0.653 114.085 114.554 0.307 0.000 2.901 120 T HA 0.055 4.405 4.350 0.000 0.000 0.252 120 T C -0.547 174.114 174.700 -0.064 0.000 1.035 120 T CA 1.147 63.281 62.100 0.056 0.000 1.142 120 T CB -0.142 68.528 68.868 -0.330 0.000 0.869 120 T HN 0.280 nan 8.240 nan 0.000 0.442 121 Y N -0.060 120.504 120.300 0.440 0.000 2.446 121 Y HA 0.729 5.279 4.550 0.000 0.000 0.345 121 Y C -0.342 175.867 175.900 0.515 0.000 0.984 121 Y CA -1.557 56.783 58.100 0.401 0.000 1.058 121 Y CB 1.530 40.164 38.460 0.289 0.000 1.220 121 Y HN -0.201 nan 8.280 nan 0.000 0.455 122 V N 3.464 123.726 119.914 0.579 0.000 2.888 122 V HA 0.621 4.741 4.120 0.000 0.000 0.309 122 V C -1.267 174.970 176.094 0.238 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 4.632 125.175 120.500 0.071 0.000 2.574 123 R HA 0.751 5.091 4.340 0.000 0.000 0.288 123 R C -2.031 174.161 176.300 -0.180 0.000 1.004 123 R CA -0.293 55.585 56.100 -0.369 0.000 0.895 123 R CB 1.895 31.979 30.300 -0.360 0.000 1.191 123 R HN 0.674 nan 8.270 nan 0.000 0.444 124 F N -0.294 119.654 119.950 -0.004 0.000 2.770 124 F HA 0.436 4.963 4.527 0.000 0.000 0.313 124 F C -1.482 174.448 175.800 0.217 0.000 1.154 124 F CA -1.434 56.631 58.000 0.108 0.000 0.923 124 F CB 0.677 39.755 39.000 0.129 0.000 1.301 124 F HN 0.234 nan 8.300 nan 0.000 0.449 125 D N 1.042 121.706 120.400 0.439 0.000 2.312 125 D HA 0.508 5.148 4.640 0.000 0.000 0.248 125 D C -0.734 175.746 176.300 0.301 0.000 1.086 125 D CA -0.106 54.102 54.000 0.348 0.000 0.948 125 D CB 1.937 42.873 40.800 0.227 0.000 1.162 125 D HN 0.554 nan 8.370 nan 0.000 0.446 126 S N 0.249 116.091 115.700 0.237 0.000 2.501 126 S HA 0.279 4.749 4.470 0.000 0.000 0.301 126 S C -0.230 174.241 174.600 -0.216 0.000 1.096 126 S CA -0.840 57.325 58.200 -0.059 0.000 1.063 126 S CB 2.105 65.410 63.200 0.176 0.000 1.042 126 S HN 0.409 nan 8.310 nan 0.000 0.494 127 E N 2.252 122.152 120.200 -0.500 0.000 2.129 127 E HA 0.302 4.652 4.350 0.000 0.000 0.268 127 E C -1.629 174.641 176.600 -0.549 0.000 0.900 127 E CA -0.471 55.701 56.400 -0.379 0.000 0.755 127 E CB 0.689 30.204 29.700 -0.309 0.000 1.117 127 E HN 0.592 nan 8.360 nan 0.000 0.410 128 Y N 2.106 122.108 120.300 -0.496 0.000 2.323 128 Y HA 0.261 4.811 4.550 0.000 0.000 0.331 128 Y C 0.314 175.961 175.900 -0.422 0.000 1.092 128 Y CA -0.122 57.708 58.100 -0.450 0.000 1.150 128 Y CB 2.045 40.097 38.460 -0.681 0.000 1.200 128 Y HN 0.332 nan 8.280 nan 0.000 0.472 129 T N 5.190 119.723 114.554 -0.036 0.000 2.829 129 T HA 0.590 4.940 4.350 0.000 0.000 0.280 129 T C -0.524 174.251 174.700 0.126 0.000 0.999 129 T CA -0.627 61.459 62.100 -0.024 0.000 0.983 129 T CB 0.681 69.512 68.868 -0.061 0.000 0.968 129 T HN 0.357 nan 8.240 nan 0.000 0.446 130 I N 3.898 124.489 120.570 0.035 0.000 2.411 130 I HA 0.361 4.531 4.170 0.000 0.000 0.284 130 I C -0.869 175.279 176.117 0.051 0.000 1.012 130 I CA -0.965 60.390 61.300 0.092 0.000 1.119 130 I CB 1.544 39.600 38.000 0.095 0.000 1.261 130 I HN 0.332 nan 8.210 nan 0.000 0.448 131 L N 7.061 128.395 121.223 0.185 0.000 2.307 131 L HA 0.842 5.182 4.340 0.000 0.000 0.282 131 L C -0.320 176.674 176.870 0.207 0.000 1.051 131 L CA 0.004 54.950 54.840 0.176 0.000 0.804 131 L CB 1.412 43.575 42.059 0.173 0.000 1.197 131 L HN 0.664 nan 8.230 nan 0.000 0.431 132 A N 3.053 126.027 122.820 0.256 0.000 2.353 132 A HA 0.758 5.078 4.320 0.000 0.000 0.299 132 A C -0.457 177.187 177.584 0.101 0.000 1.089 132 A CA -0.097 52.045 52.037 0.175 0.000 0.736 132 A CB 0.918 20.070 19.000 0.253 0.000 1.195 132 A HN 0.810 nan 8.150 nan 0.000 0.447 133 T N -0.381 114.199 114.554 0.043 0.000 2.908 133 T HA 0.845 5.195 4.350 0.000 0.000 0.290 133 T C -0.099 174.602 174.700 0.001 0.000 1.034 133 T CA -0.177 61.939 62.100 0.026 0.000 1.010 133 T CB 1.850 70.730 68.868 0.020 0.000 1.068 133 T HN 1.576 nan 8.240 nan 0.000 0.481 134 A N 1.199 124.020 122.820 0.001 0.000 2.325 134 A HA 0.845 5.165 4.320 0.000 0.000 0.333 134 A C -0.013 177.563 177.584 -0.013 0.000 1.155 134 A CA -0.834 51.198 52.037 -0.008 0.000 0.814 134 A CB 1.493 20.493 19.000 0.001 0.000 1.206 134 A HN 0.954 nan 8.150 nan 0.000 0.482 135 S N 0.103 115.791 115.700 -0.020 0.000 2.538 135 S HA 0.513 4.983 4.470 0.000 0.000 0.288 135 S C -0.984 173.597 174.600 -0.030 0.000 1.108 135 S CA -0.385 57.799 58.200 -0.027 0.000 0.971 135 S CB 1.393 64.576 63.200 -0.030 0.000 1.041 135 S HN 0.702 nan 8.310 nan 0.000 0.483 136 Q N 4.413 124.185 119.800 -0.046 0.000 2.700 136 Q HA 0.367 4.707 4.340 0.000 0.000 0.249 136 Q C -1.763 174.200 176.000 -0.062 0.000 1.033 136 Q CA -2.125 53.638 55.803 -0.067 0.000 0.804 136 Q CB 0.856 29.511 28.738 -0.139 0.000 1.164 136 Q HN 0.494 nan 8.270 nan 0.000 0.500 137 P HA -0.129 nan 4.420 nan 0.000 0.215 137 P C -0.560 176.715 177.300 -0.041 0.000 1.157 137 P CA 1.075 64.152 63.100 -0.039 0.000 0.868 137 P CB 0.137 31.819 31.700 -0.032 0.000 0.788 138 D N 0.763 121.140 120.400 -0.039 0.000 2.352 138 D HA 0.093 4.733 4.640 0.000 0.000 0.245 138 D C -0.077 176.191 176.300 -0.054 0.000 1.224 138 D CA -0.040 53.938 54.000 -0.036 0.000 0.879 138 D CB 0.157 40.944 40.800 -0.021 0.000 1.057 138 D HN -0.099 nan 8.370 nan 0.000 0.491 139 S N 0.823 116.491 115.700 -0.053 0.000 3.776 139 S HA 0.097 4.568 4.470 0.000 0.000 0.453 139 S C 0.150 174.699 174.600 -0.085 0.000 1.121 139 S CA 0.371 58.534 58.200 -0.062 0.000 0.869 139 S CB 0.039 63.214 63.200 -0.042 0.000 0.648 139 S HN 0.693 nan 8.310 nan 0.000 0.469 140 A N 4.554 127.296 122.820 -0.129 0.000 2.524 140 A HA 0.792 5.112 4.320 0.000 0.000 0.289 140 A C 0.216 177.704 177.584 -0.160 0.000 1.248 140 A CA -0.855 51.060 52.037 -0.203 0.000 0.712 140 A CB 0.924 19.631 19.000 -0.488 0.000 1.312 140 A HN 0.660 nan 8.150 nan 0.000 0.441 141 N N -1.122 117.472 118.700 -0.177 0.000 2.616 141 N HA 0.245 4.985 4.740 0.000 0.000 0.278 141 N C -0.788 174.708 175.510 -0.023 0.000 1.309 141 N CA 0.225 53.231 53.050 -0.073 0.000 0.806 141 N CB -0.567 37.882 38.487 -0.063 0.000 1.157 141 N HN 0.722 nan 8.380 nan 0.000 0.401 142 Y N 1.362 121.688 120.300 0.043 0.000 2.327 142 Y HA 0.518 5.068 4.550 0.000 0.000 0.336 142 Y C -0.627 175.364 175.900 0.151 0.000 1.035 142 Y CA -1.704 56.430 58.100 0.057 0.000 1.165 142 Y CB 0.191 38.678 38.460 0.045 0.000 1.181 142 Y HN 0.100 nan 8.280 nan 0.000 0.494 143 S N 3.477 119.409 115.700 0.387 0.000 2.422 143 S HA 0.503 4.973 4.470 0.000 0.000 0.298 143 S C -0.534 174.263 174.600 0.328 0.000 1.118 143 S CA -0.944 57.459 58.200 0.339 0.000 1.083 143 S CB 0.409 63.702 63.200 0.155 0.000 0.971 143 S HN 0.700 nan 8.310 nan 0.000 0.478 144 S N 3.573 119.480 115.700 0.345 0.000 2.513 144 S HA 0.242 4.712 4.470 0.000 0.000 0.276 144 S C 0.245 174.907 174.600 0.103 0.000 1.254 144 S CA -1.203 57.115 58.200 0.197 0.000 1.053 144 S CB 0.082 63.424 63.200 0.237 0.000 0.958 144 S HN 0.756 nan 8.310 nan 0.000 0.491 145 N N 3.477 122.212 118.700 0.059 0.000 2.374 145 N HA -0.021 4.719 4.740 0.000 0.000 0.269 145 N C -0.583 174.940 175.510 0.022 0.000 1.310 145 N CA 0.288 53.359 53.050 0.036 0.000 0.877 145 N CB 0.107 38.608 38.487 0.024 0.000 1.096 145 N HN 0.534 nan 8.380 nan 0.000 0.484 146 L N 1.727 122.955 121.223 0.008 0.000 2.334 146 L HA 0.397 4.737 4.340 0.000 0.000 0.277 146 L C 0.170 177.015 176.870 -0.042 0.000 1.075 146 L CA -0.985 53.844 54.840 -0.018 0.000 0.804 146 L CB 1.290 43.328 42.059 -0.034 0.000 1.174 146 L HN 0.203 nan 8.230 nan 0.000 0.438 147 V N 3.717 123.608 119.914 -0.039 0.000 2.409 147 V HA 0.318 4.438 4.120 0.000 0.000 0.291 147 V C 0.160 176.196 176.094 -0.096 0.000 1.020 147 V CA -0.609 61.659 62.300 -0.052 0.000 0.848 147 V CB 2.031 33.880 31.823 0.043 0.000 0.990 147 V HN 0.430 nan 8.190 nan 0.000 0.430 148 V N 4.903 124.634 119.914 -0.306 0.000 2.686 148 V HA 0.405 4.525 4.120 0.000 0.000 0.295 148 V C 0.040 176.005 176.094 -0.215 0.000 1.057 148 V CA -0.356 61.746 62.300 -0.329 0.000 1.012 148 V CB 1.606 33.028 31.823 -0.668 0.000 1.006 148 V HN 0.972 nan 8.190 nan 0.000 0.477 149 Q N 3.004 122.739 119.800 -0.109 0.000 2.325 149 Q HA 0.706 5.047 4.340 0.000 0.000 0.270 149 Q C -0.903 175.100 176.000 0.006 0.000 1.020 149 Q CA -0.647 55.007 55.803 -0.248 0.000 0.785 149 Q CB 1.708 30.210 28.738 -0.393 0.000 1.259 149 Q HN 0.886 nan 8.270 nan 0.000 0.452 150 A N 5.843 128.688 122.820 0.041 0.000 2.267 150 A HA 0.594 4.914 4.320 0.000 0.000 0.315 150 A C -0.763 176.777 177.584 -0.073 0.000 1.297 150 A CA -0.611 51.483 52.037 0.095 0.000 0.865 150 A CB 0.748 19.940 19.000 0.319 0.000 1.165 150 A HN 0.873 nan 8.150 nan 0.000 0.513 151 M N 1.759 121.327 119.600 -0.053 0.000 2.537 151 M HA 0.311 4.791 4.480 0.000 0.000 0.324 151 M C -1.275 174.975 176.300 -0.084 0.000 1.187 151 M CA -0.617 54.624 55.300 -0.097 0.000 0.993 151 M CB 1.771 34.267 32.600 -0.174 0.000 1.666 151 M HN 0.747 nan 8.290 nan 0.000 0.461 152 Y N 2.499 122.659 120.300 -0.234 0.000 2.404 152 Y HA 0.403 4.953 4.550 0.000 0.000 0.344 152 Y C -0.952 174.817 175.900 -0.219 0.000 0.970 152 Y CA -1.100 56.867 58.100 -0.222 0.000 1.180 152 Y CB 0.537 38.884 38.460 -0.188 0.000 1.138 152 Y HN 0.283 nan 8.280 nan 0.000 0.510 153 V N 10.312 130.009 119.914 -0.362 0.000 2.240 153 V HA 0.278 4.398 4.120 0.000 0.000 0.265 153 V C -2.114 173.580 176.094 -0.668 0.000 1.073 153 V CA -1.812 60.188 62.300 -0.499 0.000 0.857 153 V CB 0.269 31.880 31.823 -0.353 0.000 1.114 153 V HN 0.653 nan 8.190 nan 0.000 0.469 154 P HA 0.211 nan 4.420 nan 0.000 0.272 154 P C -2.597 174.479 177.300 -0.374 0.000 1.240 154 P CA -1.676 60.983 63.100 -0.735 0.000 0.791 154 P CB -0.180 31.105 31.700 -0.691 0.000 0.978 155 P HA 0.119 nan 4.420 nan 0.000 0.275 155 P C 0.568 177.803 177.300 -0.109 0.000 1.276 155 P CA 0.600 63.624 63.100 -0.126 0.000 0.782 155 P CB -0.037 31.651 31.700 -0.020 0.000 0.851 156 G N 2.148 110.883 108.800 -0.109 0.000 2.273 156 G HA2 0.087 4.047 3.960 0.000 0.000 0.162 156 G HA3 0.087 4.047 3.960 0.000 0.000 0.162 156 G C -0.068 174.770 174.900 -0.103 0.000 1.006 156 G CA 0.033 45.079 45.100 -0.089 0.000 0.704 156 G HN 0.837 nan 8.290 nan 0.000 0.487 157 A N 1.112 123.848 122.820 -0.140 0.000 2.343 157 A HA 0.856 5.176 4.320 0.000 0.000 0.316 157 A C -2.375 175.109 177.584 -0.167 0.000 1.104 157 A CA -1.492 50.454 52.037 -0.152 0.000 0.768 157 A CB 1.385 20.265 19.000 -0.201 0.000 1.213 157 A HN 0.143 nan 8.150 nan 0.000 0.456 158 P HA -0.066 nan 4.420 nan 0.000 0.259 158 P C -0.778 176.375 177.300 -0.245 0.000 1.155 158 P CA 0.461 63.477 63.100 -0.139 0.000 0.759 158 P CB 0.205 31.859 31.700 -0.076 0.000 0.753 159 N N 3.584 122.159 118.700 -0.208 0.000 2.405 159 N HA 0.345 5.085 4.740 0.000 0.000 0.299 159 N C -2.908 172.422 175.510 -0.300 0.000 1.075 159 N CA -2.276 50.618 53.050 -0.261 0.000 0.884 159 N CB 1.147 39.527 38.487 -0.179 0.000 1.194 159 N HN 0.050 nan 8.380 nan 0.000 0.491 160 P HA 0.166 nan 4.420 nan 0.000 0.268 160 P C 0.007 177.156 177.300 -0.251 0.000 1.204 160 P CA -0.037 62.697 63.100 -0.609 0.000 0.768 160 P CB 1.082 32.123 31.700 -1.098 0.000 0.842 161 K N 0.815 121.116 120.400 -0.166 0.000 2.325 161 K HA 0.126 4.446 4.320 0.000 0.000 0.203 161 K C 0.532 177.255 176.600 0.206 0.000 1.128 161 K CA 0.496 56.829 56.287 0.077 0.000 0.931 161 K CB 0.452 32.960 32.500 0.013 0.000 1.125 161 K HN 0.502 nan 8.250 nan 0.000 0.487 162 E N -0.475 119.760 120.200 0.058 0.000 2.259 162 E HA 0.090 4.440 4.350 0.000 0.000 0.257 162 E C -0.120 176.710 176.600 0.383 0.000 0.998 162 E CA -0.697 55.767 56.400 0.107 0.000 0.866 162 E CB 0.603 30.182 29.700 -0.202 0.000 1.220 162 E HN 0.272 nan 8.360 nan 0.000 0.415 163 W N 0.818 122.558 121.300 0.735 0.000 3.077 163 W HA 0.087 4.747 4.660 0.000 0.000 0.245 163 W C -0.144 176.323 176.519 -0.087 0.000 1.316 163 W CA 0.517 58.019 57.345 0.261 0.000 1.537 163 W CB 0.160 29.780 29.460 0.266 0.000 1.131 163 W HN 0.395 nan 8.180 nan 0.000 0.695 164 D N 1.040 120.917 120.400 -0.871 0.000 2.760 164 D HA 0.081 4.721 4.640 0.000 0.000 0.314 164 D C -0.599 175.572 176.300 -0.215 0.000 1.464 164 D CA -0.328 53.187 54.000 -0.809 0.000 0.797 164 D CB -0.134 39.795 40.800 -1.451 0.000 1.149 164 D HN -0.266 nan 8.370 nan 0.000 0.455 165 D N -0.673 119.728 120.400 0.000 0.000 2.341 165 D HA -0.155 4.485 4.640 0.000 0.000 0.233 165 D C 1.414 177.649 176.300 -0.107 0.000 1.270 165 D CA 0.411 54.361 54.000 -0.083 0.000 0.883 165 D CB 0.401 41.001 40.800 -0.334 0.000 1.207 165 D HN 0.315 nan 8.370 nan 0.000 0.471 166 Y N -1.620 118.648 120.300 -0.052 0.000 2.352 166 Y HA -0.104 4.446 4.550 0.000 0.000 0.292 166 Y C 2.170 178.015 175.900 -0.091 0.000 1.136 166 Y CA 1.242 59.311 58.100 -0.052 0.000 1.227 166 Y CB -1.573 36.853 38.460 -0.058 0.000 0.991 166 Y HN 0.360 nan 8.280 nan 0.000 0.545 167 T N -2.603 111.281 114.554 -1.118 0.000 2.685 167 T HA -0.331 4.019 4.350 0.000 0.000 0.268 167 T C 1.233 175.594 174.700 -0.564 0.000 1.034 167 T CA 1.784 63.354 62.100 -0.884 0.000 1.149 167 T CB -1.244 66.987 68.868 -1.061 0.000 0.860 167 T HN 0.641 nan 8.240 nan 0.000 0.449 168 W N 2.275 123.402 121.300 -0.289 0.000 2.721 168 W HA 0.175 4.835 4.660 0.000 0.000 0.245 168 W C 2.671 179.153 176.519 -0.061 0.000 1.276 168 W CA -0.002 57.242 57.345 -0.169 0.000 1.342 168 W CB -0.417 28.943 29.460 -0.167 0.000 1.135 168 W HN 0.377 nan 8.180 nan 0.000 0.654 169 Q N 0.450 120.302 119.800 0.087 0.000 2.124 169 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 169 Q C 1.626 177.679 176.000 0.089 0.000 0.977 169 Q CA 1.626 57.489 55.803 0.099 0.000 0.850 169 Q CB -0.531 28.253 28.738 0.078 0.000 0.901 169 Q HN 0.174 nan 8.270 nan 0.000 0.429 170 S N -0.778 114.931 115.700 0.015 0.000 3.524 170 S HA -0.250 4.220 4.470 0.000 0.000 0.377 170 S C 0.611 175.223 174.600 0.020 0.000 0.949 170 S CA 0.266 58.458 58.200 -0.014 0.000 1.264 170 S CB -1.155 62.046 63.200 0.001 0.000 0.918 170 S HN 0.503 nan 8.310 nan 0.000 0.517 171 A N 1.094 123.923 122.820 0.014 0.000 2.067 171 A HA 0.334 4.654 4.320 0.000 0.000 0.217 171 A C 2.203 179.792 177.584 0.008 0.000 1.156 171 A CA 1.287 53.337 52.037 0.021 0.000 0.683 171 A CB -0.272 18.741 19.000 0.020 0.000 0.808 171 A HN 1.034 nan 8.150 nan 0.000 0.455 172 S N -1.004 114.688 115.700 -0.012 0.000 2.666 172 S HA 0.210 4.681 4.470 0.000 0.000 0.239 172 S C -0.088 174.494 174.600 -0.030 0.000 1.031 172 S CA -0.417 57.772 58.200 -0.019 0.000 1.015 172 S CB -0.071 63.111 63.200 -0.029 0.000 0.981 172 S HN 0.528 nan 8.310 nan 0.000 0.547 173 N N 2.766 121.441 118.700 -0.042 0.000 2.392 173 N HA 0.417 5.157 4.740 0.000 0.000 0.283 173 N C -2.979 172.514 175.510 -0.027 0.000 1.003 173 N CA -1.717 51.297 53.050 -0.061 0.000 0.892 173 N CB 1.485 39.898 38.487 -0.123 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 -0.957 176.300 177.300 -0.072 0.000 1.209 174 P CA -0.083 63.002 63.100 -0.026 0.000 0.763 174 P CB 0.554 32.235 31.700 -0.032 0.000 0.816 175 S N 2.195 117.857 115.700 -0.064 0.000 2.569 175 S HA 0.677 5.147 4.470 0.000 0.000 0.280 175 S C -0.737 173.781 174.600 -0.137 0.000 1.111 175 S CA -0.753 57.360 58.200 -0.144 0.000 0.887 175 S CB 1.418 64.535 63.200 -0.137 0.000 1.095 175 S HN 0.167 nan 8.310 nan 0.000 0.476 176 V N 1.518 121.322 119.914 -0.184 0.000 2.555 176 V HA 0.668 4.788 4.120 0.000 0.000 0.302 176 V C -1.241 174.861 176.094 0.013 0.000 1.038 176 V CA -0.800 61.499 62.300 -0.000 0.000 0.887 176 V CB 0.680 32.537 31.823 0.056 0.000 0.991 176 V HN 0.819 nan 8.190 nan 0.000 0.434 177 F N 5.420 125.514 119.950 0.241 0.000 2.426 177 F HA 0.804 5.331 4.527 0.000 0.000 0.348 177 F C -0.171 175.820 175.800 0.318 0.000 1.124 177 F CA -0.667 57.463 58.000 0.216 0.000 1.008 177 F CB 1.410 40.478 39.000 0.113 0.000 1.139 177 F HN 0.610 nan 8.300 nan 0.000 0.452 178 F N -0.004 120.084 119.950 0.230 0.000 2.675 178 F HA 0.741 5.268 4.527 0.000 0.000 0.324 178 F C -1.166 174.722 175.800 0.147 0.000 1.106 178 F CA -1.820 56.286 58.000 0.176 0.000 0.970 178 F CB 1.192 40.289 39.000 0.161 0.000 1.385 178 F HN 0.090 nan 8.300 nan 0.000 0.489 179 K N 1.420 121.909 120.400 0.148 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 0.003 0.000 0.983 179 K CA -1.035 55.260 56.287 0.013 0.000 0.893 179 K CB 2.293 34.844 32.500 0.085 0.000 1.066 179 K HN 0.540 nan 8.250 nan 0.000 0.450 180 V N 2.054 121.925 119.914 -0.071 0.000 2.720 180 V HA -0.019 4.101 4.120 0.000 0.000 0.307 180 V C 1.466 177.601 176.094 0.068 0.000 1.071 180 V CA 1.905 64.198 62.300 -0.011 0.000 1.199 180 V CB 0.273 32.076 31.823 -0.033 0.000 0.900 180 V HN 1.205 nan 8.190 nan 0.000 0.494 181 G N 3.609 112.473 108.800 0.106 0.000 2.279 181 G HA2 -0.180 3.780 3.960 0.000 0.000 0.223 181 G HA3 -0.180 3.780 3.960 0.000 0.000 0.223 181 G C 0.025 174.995 174.900 0.117 0.000 1.015 181 G CA 0.147 45.300 45.100 0.089 0.000 0.621 181 G HN 0.654 nan 8.290 nan 0.000 0.506 182 D N -0.008 120.501 120.400 0.183 0.000 2.506 182 D HA 0.683 5.323 4.640 0.000 0.000 0.272 182 D C 0.136 176.594 176.300 0.264 0.000 1.214 182 D CA 0.361 54.484 54.000 0.204 0.000 1.067 182 D CB 1.061 42.003 40.800 0.236 0.000 1.117 182 D HN 0.089 nan 8.370 nan 0.000 0.578 183 T N -0.767 113.875 114.554 0.146 0.000 2.893 183 T HA 0.526 4.876 4.350 0.000 0.000 0.291 183 T C -0.897 173.674 174.700 -0.215 0.000 1.028 183 T CA -0.558 61.517 62.100 -0.042 0.000 0.995 183 T CB 0.977 69.825 68.868 -0.034 0.000 1.051 183 T HN 0.291 nan 8.240 nan 0.000 0.470 184 S N 2.784 118.187 115.700 -0.494 0.000 2.536 184 S HA 0.856 5.326 4.470 0.000 0.000 0.298 184 S C -0.944 173.589 174.600 -0.111 0.000 1.083 184 S CA -0.841 57.126 58.200 -0.389 0.000 0.995 184 S CB 1.587 64.231 63.200 -0.927 0.000 1.058 184 S HN 0.805 nan 8.310 nan 0.000 0.488 185 R N 2.099 122.633 120.500 0.056 0.000 2.548 185 R HA 0.694 5.034 4.340 0.000 0.000 0.280 185 R C -1.528 174.858 176.300 0.144 0.000 1.061 185 R CA -0.558 55.534 56.100 -0.013 0.000 0.915 185 R CB 0.760 31.034 30.300 -0.044 0.000 1.210 185 R HN 0.789 nan 8.270 nan 0.000 0.442 186 F N 0.193 120.177 119.950 0.058 0.000 2.831 186 F HA 0.775 5.302 4.527 0.000 0.000 0.318 186 F C -1.246 174.616 175.800 0.102 0.000 1.174 186 F CA -0.799 57.243 58.000 0.069 0.000 0.918 186 F CB 1.323 40.362 39.000 0.065 0.000 1.364 186 F HN 0.505 nan 8.300 nan 0.000 0.475 187 S N 0.583 116.466 115.700 0.305 0.000 2.540 187 S HA 0.830 5.300 4.470 0.000 0.000 0.275 187 S C -2.034 172.738 174.600 0.287 0.000 1.123 187 S CA -0.544 57.749 58.200 0.154 0.000 0.907 187 S CB 1.710 64.944 63.200 0.057 0.000 1.081 187 S HN 0.881 nan 8.310 nan 0.000 0.476 188 V N 4.668 124.757 119.914 0.291 0.000 2.555 188 V HA 0.617 4.737 4.120 0.000 0.000 0.302 188 V C -2.053 174.186 176.094 0.241 0.000 1.038 188 V CA -1.951 60.513 62.300 0.274 0.000 0.887 188 V CB 1.779 33.786 31.823 0.306 0.000 0.991 188 V HN 0.879 nan 8.190 nan 0.000 0.434 189 P HA -0.001 nan 4.420 nan 0.000 0.271 189 P C -0.781 176.664 177.300 0.242 0.000 1.244 189 P CA -0.222 63.003 63.100 0.209 0.000 0.793 189 P CB 0.398 32.188 31.700 0.151 0.000 0.984 190 Y N 1.575 121.939 120.300 0.107 0.000 2.697 190 Y HA 0.142 4.692 4.550 0.000 0.000 0.349 190 Y C 0.939 176.842 175.900 0.005 0.000 1.120 190 Y CA -0.284 57.823 58.100 0.012 0.000 1.468 190 Y CB -0.373 37.984 38.460 -0.171 0.000 1.182 190 Y HN 0.106 nan 8.280 nan 0.000 0.525 191 V N 3.838 123.612 119.914 -0.234 0.000 3.620 191 V HA 0.358 4.478 4.120 0.000 0.000 0.286 191 V C 1.144 177.001 176.094 -0.395 0.000 1.288 191 V CA 0.105 62.259 62.300 -0.244 0.000 1.178 191 V CB -1.257 30.570 31.823 0.006 0.000 0.986 191 V HN 0.925 nan 8.190 nan 0.000 0.431 192 G N 0.013 108.243 108.800 -0.951 0.000 2.554 192 G HA2 0.324 4.284 3.960 0.000 0.000 0.238 192 G HA3 0.324 4.284 3.960 0.000 0.000 0.238 192 G C 0.563 175.243 174.900 -0.366 0.000 1.259 192 G CA -0.287 44.507 45.100 -0.509 0.000 0.843 192 G HN 0.363 nan 8.290 nan 0.000 0.582 193 L N 1.015 122.163 121.223 -0.124 0.000 2.179 193 L HA 0.129 4.469 4.340 0.000 0.000 0.208 193 L C 2.222 179.059 176.870 -0.054 0.000 1.096 193 L CA 0.994 55.782 54.840 -0.087 0.000 0.779 193 L CB -0.521 41.504 42.059 -0.057 0.000 0.922 193 L HN 0.618 nan 8.230 nan 0.000 0.443 194 A N -0.788 122.024 122.820 -0.013 0.000 2.829 194 A HA 0.315 4.635 4.320 0.000 0.000 0.248 194 A C 1.511 179.125 177.584 0.050 0.000 1.654 194 A CA 0.107 52.140 52.037 -0.007 0.000 0.860 194 A CB 0.192 19.173 19.000 -0.031 0.000 1.696 194 A HN 0.014 nan 8.150 nan 0.000 0.576 195 S N -1.062 114.611 115.700 -0.045 0.000 2.478 195 S HA 0.466 4.936 4.470 0.000 0.000 0.222 195 S C 0.596 175.089 174.600 -0.178 0.000 1.008 195 S CA 0.625 58.767 58.200 -0.097 0.000 0.928 195 S CB -0.089 62.984 63.200 -0.212 0.000 0.781 195 S HN 1.136 nan 8.310 nan 0.000 0.518 196 A N 0.134 122.880 122.820 -0.123 0.000 2.593 196 A HA 0.719 5.039 4.320 0.000 0.000 0.290 196 A C -1.822 175.868 177.584 0.178 0.000 1.126 196 A CA -0.616 51.364 52.037 -0.095 0.000 0.695 196 A CB 0.597 19.547 19.000 -0.083 0.000 1.290 196 A HN 0.125 nan 8.150 nan 0.000 0.414 197 Y N 1.465 121.876 120.300 0.185 0.000 2.304 197 Y HA 0.244 4.794 4.550 0.000 0.000 0.328 197 Y C 0.865 176.894 175.900 0.214 0.000 1.123 197 Y CA -0.929 57.266 58.100 0.157 0.000 1.218 197 Y CB 0.797 39.304 38.460 0.077 0.000 1.207 197 Y HN 0.602 nan 8.280 nan 0.000 0.495 198 N N 2.364 121.252 118.700 0.313 0.000 2.430 198 N HA 0.040 4.781 4.740 0.000 0.000 0.265 198 N C 0.089 175.698 175.510 0.165 0.000 1.100 198 N CA -0.167 53.083 53.050 0.333 0.000 0.961 198 N CB 0.940 39.594 38.487 0.279 0.000 1.075 198 N HN 0.686 nan 8.380 nan 0.000 0.478 199 C N 2.772 122.160 119.300 0.146 0.000 2.448 199 C HA 0.110 4.570 4.460 0.000 0.000 0.280 199 C C 0.362 175.079 174.990 -0.455 0.000 1.398 199 C CA 0.580 59.545 59.018 -0.089 0.000 1.774 199 C CB -1.133 26.625 27.740 0.028 0.000 1.888 199 C HN 0.583 nan 8.230 nan 0.000 0.519 200 F N -2.183 117.802 119.950 0.058 0.000 2.626 200 F HA 0.501 5.028 4.527 0.000 0.000 0.311 200 F C -0.677 175.196 175.800 0.122 0.000 1.088 200 F CA -0.999 57.027 58.000 0.044 0.000 0.949 200 F CB 1.364 40.362 39.000 -0.003 0.000 1.322 200 F HN -0.111 nan 8.300 nan 0.000 0.461 201 Y N 1.922 122.273 120.300 0.086 0.000 2.287 201 Y HA 0.307 4.857 4.550 0.000 0.000 0.325 201 Y C -1.250 174.565 175.900 -0.142 0.000 1.139 201 Y CA -1.739 56.358 58.100 -0.006 0.000 1.167 201 Y CB 1.160 39.596 38.460 -0.041 0.000 1.158 201 Y HN 0.601 nan 8.280 nan 0.000 0.434 202 D N 3.963 124.085 120.400 -0.464 0.000 2.639 202 D HA 0.547 5.187 4.640 0.000 0.000 0.233 202 D C 0.055 175.986 176.300 -0.614 0.000 1.161 202 D CA 0.477 54.230 54.000 -0.411 0.000 1.003 202 D CB -0.133 40.621 40.800 -0.076 0.000 1.034 202 D HN 0.812 nan 8.370 nan 0.000 0.514 203 G N 0.494 108.552 108.800 -1.236 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 -1.687 172.773 174.900 -0.734 0.000 1.341 203 G CA -0.768 43.763 45.100 -0.949 0.000 0.784 203 G HN 0.177 nan 8.290 nan 0.000 0.497 204 Y N -1.023 119.388 120.300 0.185 0.000 2.662 204 Y HA 0.475 5.025 4.550 0.000 0.000 0.335 204 Y C 1.577 177.687 175.900 0.349 0.000 1.066 204 Y CA -0.130 58.142 58.100 0.287 0.000 1.116 204 Y CB 2.273 40.835 38.460 0.170 0.000 1.308 204 Y HN 0.535 nan 8.280 nan 0.000 0.502 205 S N -0.837 115.162 115.700 0.500 0.000 2.501 205 S HA 0.090 4.560 4.470 0.000 0.000 0.220 205 S C -0.064 174.807 174.600 0.453 0.000 0.997 205 S CA 0.814 59.236 58.200 0.369 0.000 0.919 205 S CB -0.482 62.864 63.200 0.243 0.000 0.778 205 S HN 0.828 nan 8.310 nan 0.000 0.523 206 H N -0.842 118.341 119.070 0.189 0.000 2.917 206 H HA 0.353 4.909 4.556 0.000 0.000 0.299 206 H C -2.215 173.175 175.328 0.102 0.000 1.418 206 H CA -1.217 54.904 56.048 0.121 0.000 1.138 206 H CB -0.445 29.357 29.762 0.067 0.000 1.830 206 H HN -0.010 nan 8.280 nan 0.000 0.514 207 D N 1.320 121.699 120.400 -0.036 0.000 2.608 207 D HA 0.119 4.759 4.640 0.000 0.000 0.224 207 D C -0.536 175.575 176.300 -0.316 0.000 1.123 207 D CA 0.335 54.243 54.000 -0.153 0.000 1.030 207 D CB 0.345 41.113 40.800 -0.054 0.000 1.093 207 D HN 0.392 nan 8.370 nan 0.000 0.497 208 D N -0.366 119.695 120.400 -0.566 0.000 2.217 208 D HA 0.363 5.003 4.640 0.000 0.000 0.248 208 D C 0.780 176.879 176.300 -0.334 0.000 1.008 208 D CA -0.813 52.899 54.000 -0.480 0.000 0.914 208 D CB 1.596 41.983 40.800 -0.690 0.000 1.182 208 D HN 0.081 nan 8.370 nan 0.000 0.451 209 A N 2.146 124.838 122.820 -0.212 0.000 2.123 209 A HA 0.040 4.360 4.320 0.000 0.000 0.214 209 A C 1.147 178.634 177.584 -0.161 0.000 1.152 209 A CA 0.702 52.627 52.037 -0.187 0.000 0.728 209 A CB 0.007 18.935 19.000 -0.120 0.000 0.814 209 A HN 0.539 nan 8.150 nan 0.000 0.464 210 E N -0.581 119.547 120.200 -0.121 0.000 2.714 210 E HA 0.088 4.438 4.350 0.000 0.000 0.219 210 E C 0.147 176.745 176.600 -0.003 0.000 0.979 210 E CA 0.015 56.385 56.400 -0.050 0.000 1.092 210 E CB 0.129 29.821 29.700 -0.014 0.000 1.049 210 E HN 0.354 nan 8.360 nan 0.000 0.487 211 T N 0.796 115.329 114.554 -0.035 0.000 2.813 211 T HA 0.067 4.418 4.350 0.000 0.000 0.297 211 T C 0.432 175.278 174.700 0.242 0.000 1.036 211 T CA -0.245 61.929 62.100 0.122 0.000 1.044 211 T CB 0.781 69.730 68.868 0.135 0.000 0.993 211 T HN -0.174 nan 8.240 nan 0.000 0.535 212 Q N 1.413 121.380 119.800 0.278 0.000 2.394 212 Q HA 0.206 4.546 4.340 0.000 0.000 0.248 212 Q C -0.935 175.328 176.000 0.438 0.000 0.992 212 Q CA -0.022 55.958 55.803 0.296 0.000 0.888 212 Q CB 0.692 29.555 28.738 0.208 0.000 1.257 212 Q HN 0.728 nan 8.270 nan 0.000 0.462 213 Y N -0.043 120.382 120.300 0.210 0.000 2.420 213 Y HA 0.545 5.095 4.550 0.000 0.000 0.334 213 Y C 0.487 176.373 175.900 -0.023 0.000 1.094 213 Y CA 0.737 58.808 58.100 -0.049 0.000 1.126 213 Y CB 1.065 39.536 38.460 0.019 0.000 1.217 213 Y HN 0.773 nan 8.280 nan 0.000 0.462 214 G N 4.113 112.556 108.800 -0.595 0.000 2.297 214 G HA2 -0.150 3.810 3.960 0.000 0.000 0.209 214 G HA3 -0.150 3.810 3.960 0.000 0.000 0.209 214 G C -0.267 174.643 174.900 0.016 0.000 1.267 214 G CA -0.220 44.668 45.100 -0.353 0.000 1.127 214 G HN 1.231 nan 8.290 nan 0.000 0.498 215 I N -0.500 120.080 120.570 0.017 0.000 4.187 215 I HA 0.178 4.348 4.170 0.000 0.000 0.326 215 I C 2.063 178.177 176.117 -0.004 0.000 1.302 215 I CA 1.742 63.057 61.300 0.024 0.000 1.196 215 I CB -0.488 37.508 38.000 -0.007 0.000 1.095 215 I HN 0.564 nan 8.210 nan 0.000 0.411 216 T N 2.492 117.054 114.554 0.014 0.000 2.718 216 T HA -0.249 4.101 4.350 0.000 0.000 0.266 216 T C 1.985 176.737 174.700 0.087 0.000 1.033 216 T CA 2.250 64.373 62.100 0.038 0.000 1.151 216 T CB -1.124 67.779 68.868 0.058 0.000 0.853 216 T HN 0.528 nan 8.240 nan 0.000 0.466 217 V N -1.217 118.737 119.914 0.068 0.000 2.951 217 V HA 0.208 4.328 4.120 0.000 0.000 0.255 217 V C 1.922 177.990 176.094 -0.043 0.000 1.088 217 V CA 0.977 63.303 62.300 0.044 0.000 1.109 217 V CB -0.478 31.392 31.823 0.078 0.000 0.724 217 V HN 0.295 nan 8.190 nan 0.000 0.471 218 L N 0.898 122.071 121.223 -0.082 0.000 2.513 218 L HA 0.396 4.736 4.340 0.000 0.000 0.222 218 L C 1.746 178.597 176.870 -0.032 0.000 1.096 218 L CA 1.433 56.187 54.840 -0.143 0.000 0.857 218 L CB 0.071 41.964 42.059 -0.277 0.000 1.026 218 L HN 0.469 nan 8.230 nan 0.000 0.469 219 S N -0.481 115.229 115.700 0.018 0.000 3.729 219 S HA 0.170 4.640 4.470 0.000 0.000 0.235 219 S C -0.627 174.000 174.600 0.046 0.000 1.367 219 S CA -0.262 57.938 58.200 -0.001 0.000 0.907 219 S CB -0.878 62.289 63.200 -0.055 0.000 1.471 219 S HN 0.361 nan 8.310 nan 0.000 0.476 220 H N 3.395 122.410 119.070 -0.092 0.000 2.887 220 H HA 0.515 5.072 4.556 0.000 0.000 0.300 220 H C -0.024 175.257 175.328 -0.078 0.000 1.038 220 H CA -0.329 55.666 56.048 -0.087 0.000 1.352 220 H CB 1.332 31.049 29.762 -0.075 0.000 1.473 220 H HN 0.532 nan 8.280 nan 0.000 0.503 221 M N 1.724 121.283 119.600 -0.068 0.000 2.268 221 M HA 0.299 4.779 4.480 0.000 0.000 0.355 221 M C 0.779 177.050 176.300 -0.048 0.000 0.938 221 M CA 0.696 55.974 55.300 -0.035 0.000 1.025 221 M CB 0.761 33.320 32.600 -0.068 0.000 1.773 221 M HN 0.740 nan 8.290 nan 0.000 0.613 222 G N 0.459 109.149 108.800 -0.183 0.000 2.693 222 G HA2 -0.147 3.813 3.960 0.000 0.000 0.226 222 G HA3 -0.147 3.813 3.960 0.000 0.000 0.226 222 G C -0.302 174.466 174.900 -0.219 0.000 1.354 222 G CA -0.225 44.751 45.100 -0.208 0.000 0.873 222 G HN 0.865 nan 8.290 nan 0.000 0.562 223 S N -1.534 114.050 115.700 -0.192 0.000 2.709 223 S HA 0.833 5.303 4.470 0.000 0.000 0.302 223 S C -0.320 174.222 174.600 -0.096 0.000 1.127 223 S CA 0.288 58.362 58.200 -0.210 0.000 0.905 223 S CB 2.184 65.285 63.200 -0.165 0.000 1.151 223 S HN 2.023 nan 8.310 nan 0.000 0.510 224 M N 1.588 121.124 119.600 -0.106 0.000 2.326 224 M HA 0.774 5.254 4.480 0.000 0.000 0.306 224 M C -1.371 174.786 176.300 -0.240 0.000 1.054 224 M CA -0.576 54.657 55.300 -0.112 0.000 0.922 224 M CB 1.831 34.377 32.600 -0.089 0.000 1.632 224 M HN 0.976 nan 8.290 nan 0.000 0.436 225 A N 4.560 127.221 122.820 -0.266 0.000 2.318 225 A HA 0.829 5.149 4.320 0.000 0.000 0.324 225 A C -1.667 175.913 177.584 -0.006 0.000 1.170 225 A CA -0.497 51.503 52.037 -0.061 0.000 0.810 225 A CB 0.469 19.448 19.000 -0.035 0.000 1.198 225 A HN 0.804 nan 8.150 nan 0.000 0.484 226 F N 1.316 121.556 119.950 0.483 0.000 2.492 226 F HA 0.825 5.352 4.527 0.000 0.000 0.327 226 F C 0.725 176.692 175.800 0.279 0.000 1.079 226 F CA -0.417 57.794 58.000 0.351 0.000 0.967 226 F CB 2.046 41.207 39.000 0.269 0.000 1.169 226 F HN 0.821 nan 8.300 nan 0.000 0.472 227 R N 1.287 121.915 120.500 0.213 0.000 2.716 227 R HA 0.690 5.030 4.340 0.000 0.000 0.271 227 R C -2.188 174.095 176.300 -0.029 0.000 1.028 227 R CA -0.863 55.242 56.100 0.007 0.000 0.883 227 R CB 1.292 31.272 30.300 -0.534 0.000 1.250 227 R HN 0.648 nan 8.270 nan 0.000 0.465 228 I N 2.255 122.809 120.570 -0.025 0.000 2.428 228 I HA 0.176 4.346 4.170 0.000 0.000 0.296 228 I C 0.911 177.051 176.117 0.038 0.000 0.985 228 I CA -0.824 60.451 61.300 -0.042 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 4.160 124.115 119.914 0.069 0.000 2.878 229 V HA -0.073 4.047 4.120 0.000 0.000 0.250 229 V C 0.688 176.901 176.094 0.199 0.000 1.075 229 V CA 0.658 63.068 62.300 0.183 0.000 1.096 229 V CB -0.812 31.122 31.823 0.186 0.000 0.724 229 V HN 0.724 nan 8.190 nan 0.000 0.467 230 N N 1.276 120.013 118.700 0.061 0.000 2.441 230 N HA 0.061 4.801 4.740 0.000 0.000 0.251 230 N C 0.281 175.762 175.510 -0.049 0.000 1.242 230 N CA 0.152 53.211 53.050 0.015 0.000 0.898 230 N CB 0.309 38.778 38.487 -0.031 0.000 1.100 230 N HN 0.332 nan 8.380 nan 0.000 0.443 231 E N 0.543 120.736 120.200 -0.013 0.000 2.405 231 E HA 0.027 4.377 4.350 0.000 0.000 0.253 231 E C -0.119 176.375 176.600 -0.177 0.000 1.257 231 E CA -0.230 56.126 56.400 -0.074 0.000 0.960 231 E CB 0.155 29.829 29.700 -0.043 0.000 1.077 231 E HN 0.718 nan 8.360 nan 0.000 0.512 232 H N -1.274 117.688 119.070 -0.179 0.000 2.525 232 H HA 0.288 4.844 4.556 0.000 0.000 0.339 232 H C -0.396 174.827 175.328 -0.176 0.000 1.109 232 H CA -0.592 55.331 56.048 -0.208 0.000 1.352 232 H CB 0.704 30.335 29.762 -0.219 0.000 1.461 232 H HN 0.106 nan 8.280 nan 0.000 0.533 233 D N 1.573 121.837 120.400 -0.225 0.000 2.506 233 D HA -0.020 4.620 4.640 0.000 0.000 0.272 233 D C 1.129 177.300 176.300 -0.215 0.000 1.214 233 D CA -0.534 53.280 54.000 -0.310 0.000 1.067 233 D CB 0.856 41.339 40.800 -0.529 0.000 1.117 233 D HN 0.901 nan 8.370 nan 0.000 0.578 234 E N -0.257 119.771 120.200 -0.287 0.000 2.106 234 E HA -0.126 4.224 4.350 0.000 0.000 0.192 234 E C 0.607 177.106 176.600 -0.168 0.000 0.984 234 E CA 0.756 57.066 56.400 -0.149 0.000 0.806 234 E CB 0.128 29.764 29.700 -0.107 0.000 0.750 234 E HN 0.495 nan 8.360 nan 0.000 0.458 235 H N -0.400 118.610 119.070 -0.100 0.000 2.497 235 H HA 0.430 4.986 4.556 0.000 0.000 0.331 235 H C -0.333 174.952 175.328 -0.072 0.000 1.457 235 H CA -0.676 55.322 56.048 -0.084 0.000 1.459 235 H CB 0.518 30.226 29.762 -0.091 0.000 1.728 235 H HN -0.148 nan 8.280 nan 0.000 0.691 236 K N 0.005 120.485 120.400 0.134 0.000 2.156 236 K HA 0.345 4.665 4.320 0.000 0.000 0.250 236 K C -1.174 175.503 176.600 0.128 0.000 0.955 236 K CA -0.570 55.739 56.287 0.037 0.000 0.855 236 K CB 1.490 33.986 32.500 -0.006 0.000 1.101 236 K HN 0.694 nan 8.250 nan 0.000 0.434 237 T N 3.237 117.821 114.554 0.050 0.000 2.928 237 T HA 0.347 4.697 4.350 0.000 0.000 0.296 237 T C -1.232 173.461 174.700 -0.011 0.000 1.000 237 T CA -0.686 61.447 62.100 0.055 0.000 0.989 237 T CB 0.904 69.815 68.868 0.072 0.000 1.005 237 T HN 0.279 nan 8.240 nan 0.000 0.442 238 L N 3.600 124.814 121.223 -0.016 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 43.450 42.059 -0.037 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 -0.047 0.000 2.448 239 V HA 0.486 4.607 4.120 0.000 0.000 0.295 239 V C -0.196 175.856 176.094 -0.071 0.000 1.025 239 V CA -0.923 61.347 62.300 -0.050 0.000 0.859 239 V CB 1.891 33.683 31.823 -0.052 0.000 0.988 239 V HN 0.678 nan 8.190 nan 0.000 0.431 240 K N 5.221 125.577 120.400 -0.073 0.000 2.323 240 K HA 0.654 4.974 4.320 0.000 0.000 0.259 240 K C -1.209 175.313 176.600 -0.129 0.000 0.947 240 K CA -0.471 55.749 56.287 -0.111 0.000 0.819 240 K CB 1.340 33.783 32.500 -0.095 0.000 1.109 240 K HN 0.630 nan 8.250 nan 0.000 0.429 241 I N 4.519 124.952 120.570 -0.229 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 -0.304 0.000 0.991 241 I CA -0.742 60.388 61.300 -0.284 0.000 1.227 241 I CB 1.470 39.109 38.000 -0.601 0.000 1.366 241 I HN 0.498 nan 8.210 nan 0.000 0.466 242 R N 5.186 125.583 120.500 -0.172 0.000 2.360 242 R HA 0.546 4.886 4.340 0.000 0.000 0.318 242 R C -1.222 174.949 176.300 -0.216 0.000 0.950 242 R CA -0.676 55.276 56.100 -0.246 0.000 0.837 242 R CB 2.106 32.327 30.300 -0.132 0.000 1.165 242 R HN 0.336 nan 8.270 nan 0.000 0.458 243 V N 4.954 124.675 119.914 -0.321 0.000 2.383 243 V HA 0.285 4.405 4.120 0.000 0.000 0.275 243 V C -0.676 175.239 176.094 -0.299 0.000 1.036 243 V CA -0.535 61.697 62.300 -0.114 0.000 0.889 243 V CB 0.624 32.423 31.823 -0.039 0.000 0.985 243 V HN 0.572 nan 8.190 nan 0.000 0.459 244 Y N 3.464 123.792 120.300 0.046 0.000 2.387 244 Y HA 0.554 5.104 4.550 0.000 0.000 0.336 244 Y C 0.295 176.169 175.900 -0.043 0.000 1.067 244 Y CA -0.541 57.552 58.100 -0.011 0.000 1.114 244 Y CB 1.324 39.748 38.460 -0.061 0.000 1.208 244 Y HN 0.630 nan 8.280 nan 0.000 0.458 245 H N 3.794 122.809 119.070 -0.093 0.000 2.589 245 H HA 0.514 5.070 4.556 0.000 0.000 0.351 245 H C -1.459 173.704 175.328 -0.274 0.000 1.074 245 H CA -0.975 54.872 56.048 -0.336 0.000 1.203 245 H CB 1.561 31.114 29.762 -0.349 0.000 1.558 245 H HN 0.817 nan 8.280 nan 0.000 0.522 246 R N 3.533 123.536 120.500 -0.828 0.000 2.439 246 R HA 0.583 4.923 4.340 0.000 0.000 0.310 246 R C -1.123 174.695 176.300 -0.804 0.000 0.955 246 R CA -0.726 55.020 56.100 -0.591 0.000 0.853 246 R CB 1.197 31.269 30.300 -0.380 0.000 1.171 246 R HN 0.668 nan 8.270 nan 0.000 0.449 247 A N 4.764 127.212 122.820 -0.621 0.000 2.409 247 A HA 0.327 4.647 4.320 0.000 0.000 0.262 247 A C -0.666 176.697 177.584 -0.369 0.000 1.113 247 A CA -0.317 51.366 52.037 -0.590 0.000 0.790 247 A CB 0.315 18.785 19.000 -0.883 0.000 1.046 247 A HN 0.793 nan 8.150 nan 0.000 0.496 248 K N 1.460 121.677 120.400 -0.305 0.000 2.422 248 K HA 0.609 4.930 4.320 0.000 0.000 0.251 248 K C -0.907 175.443 176.600 -0.417 0.000 0.933 248 K CA -0.913 55.105 56.287 -0.449 0.000 0.798 248 K CB 1.129 33.254 32.500 -0.625 0.000 1.238 248 K HN 0.848 nan 8.250 nan 0.000 0.428 249 H N -0.977 118.107 119.070 0.024 0.000 2.960 249 H HA -0.112 4.444 4.556 0.000 0.000 0.325 249 H C -0.725 174.633 175.328 0.051 0.000 1.301 249 H CA -0.122 55.945 56.048 0.031 0.000 1.190 249 H CB -1.655 28.134 29.762 0.045 0.000 1.462 249 H HN 0.317 nan 8.280 nan 0.000 0.442 250 V N 0.799 120.777 119.914 0.107 0.000 2.686 250 V HA 0.177 4.297 4.120 0.000 0.000 0.295 250 V C 0.777 176.838 176.094 -0.055 0.000 1.055 250 V CA 0.313 62.665 62.300 0.086 0.000 1.050 250 V CB 1.701 33.531 31.823 0.012 0.000 0.984 250 V HN 0.452 nan 8.190 nan 0.000 0.482 251 E N 2.128 122.252 120.200 -0.128 0.000 2.278 251 E HA 0.702 5.052 4.350 0.000 0.000 0.272 251 E C -1.030 175.142 176.600 -0.714 0.000 0.890 251 E CA -0.492 55.614 56.400 -0.490 0.000 0.770 251 E CB 1.895 31.313 29.700 -0.470 0.000 1.212 251 E HN 0.881 nan 8.360 nan 0.000 0.415 252 A N 4.519 126.797 122.820 -0.903 0.000 2.371 252 A HA 0.695 5.016 4.320 0.000 0.000 0.311 252 A C -1.512 175.726 177.584 -0.575 0.000 1.068 252 A CA -0.648 50.982 52.037 -0.678 0.000 0.744 252 A CB 1.050 19.335 19.000 -1.191 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 0.263 0.000 1.423 253 W HN 0.588 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 0.249 0.000 1.833 254 I CA -0.291 61.181 61.300 0.287 0.000 2.070 254 I CB -1.857 36.277 38.000 0.223 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 -0.158 177.152 177.300 0.018 0.000 1.215 255 P CA 0.191 63.366 63.100 0.124 0.000 0.780 255 P CB 0.833 32.593 31.700 0.100 0.000 0.898 256 R N 0.773 121.237 120.500 -0.060 0.000 2.905 256 R HA 0.801 5.141 4.340 0.000 0.000 0.260 256 R C -0.551 175.693 176.300 -0.093 0.000 1.086 256 R CA -1.340 54.706 56.100 -0.090 0.000 0.978 256 R CB 0.707 30.917 30.300 -0.150 0.000 1.215 256 R HN 0.373 nan 8.270 nan 0.000 0.480 257 A N 1.865 124.631 122.820 -0.091 0.000 2.511 257 A HA 0.334 4.654 4.320 0.000 0.000 0.242 257 A C -1.891 175.655 177.584 -0.063 0.000 1.069 257 A CA -0.892 51.101 52.037 -0.073 0.000 0.763 257 A CB -0.654 18.300 19.000 -0.075 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 -0.124 177.163 177.300 -0.022 0.000 1.230 258 P CA -0.473 62.612 63.100 -0.023 0.000 0.788 258 P CB 0.396 32.084 31.700 -0.020 0.000 0.949 259 R N 0.934 121.435 120.500 0.002 0.000 2.449 259 R HA 0.258 4.598 4.340 0.000 0.000 0.296 259 R C 0.820 177.055 176.300 -0.109 0.000 1.047 259 R CA 0.184 56.250 56.100 -0.057 0.000 1.018 259 R CB 0.132 30.360 30.300 -0.119 0.000 0.962 259 R HN 0.584 nan 8.270 nan 0.000 0.428 260 A N 5.907 128.639 122.820 -0.147 0.000 1.938 260 A HA 0.204 4.524 4.320 0.000 0.000 0.207 260 A C 0.570 178.045 177.584 -0.181 0.000 1.292 260 A CA 0.101 52.052 52.037 -0.144 0.000 0.700 260 A CB 0.080 18.995 19.000 -0.141 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 0.089 nan 4.420 nan 0.000 0.272 262 P C -1.377 175.854 177.300 -0.115 0.000 1.240 262 P CA -0.087 62.947 63.100 -0.109 0.000 0.791 262 P CB 0.390 32.093 31.700 0.006 0.000 0.978 263 Y N -0.462 119.885 120.300 0.078 0.000 2.376 263 Y HA 0.301 4.851 4.550 0.000 0.000 0.325 263 Y C 1.932 177.879 175.900 0.078 0.000 1.199 263 Y CA 0.323 58.474 58.100 0.085 0.000 1.206 263 Y CB 1.190 39.688 38.460 0.063 0.000 1.229 263 Y HN 0.415 nan 8.280 nan 0.000 0.480 264 T N -3.702 111.011 114.554 0.265 0.000 3.010 264 T HA 0.266 4.616 4.350 0.000 0.000 0.252 264 T C 0.266 175.046 174.700 0.133 0.000 0.963 264 T CA 0.209 62.406 62.100 0.161 0.000 0.952 264 T CB 0.181 69.122 68.868 0.121 0.000 1.182 264 T HN 0.398 nan 8.240 nan 0.000 0.495 265 S N -0.304 115.481 115.700 0.141 0.000 2.546 265 S HA 0.665 5.135 4.470 0.000 0.000 0.274 265 S C -1.106 173.527 174.600 0.055 0.000 1.121 265 S CA -0.872 57.382 58.200 0.089 0.000 0.887 265 S CB 1.243 64.498 63.200 0.091 0.000 1.094 265 S HN 0.403 nan 8.310 nan 0.000 0.474 266 I N 3.482 124.066 120.570 0.024 0.000 2.587 266 I HA 0.313 4.483 4.170 0.000 0.000 0.284 266 I C 1.475 177.587 176.117 -0.008 0.000 1.134 266 I CA 1.592 62.883 61.300 -0.016 0.000 1.410 266 I CB 0.494 38.490 38.000 -0.007 0.000 1.392 266 I HN 1.084 nan 8.210 nan 0.000 0.545 267 G N 5.066 113.844 108.800 -0.038 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 0.182 175.082 174.900 0.001 0.000 0.979 267 G CA -0.202 44.875 45.100 -0.039 0.000 0.641 267 G HN 0.578 nan 8.290 nan 0.000 0.530 268 R N -0.229 120.304 120.500 0.055 0.000 2.854 268 R HA 0.715 5.055 4.340 0.000 0.000 0.271 268 R C 1.003 177.406 176.300 0.171 0.000 0.996 268 R CA -0.129 56.032 56.100 0.102 0.000 0.961 268 R CB 0.333 30.703 30.300 0.116 0.000 1.182 268 R HN 0.458 nan 8.270 nan 0.000 0.479 269 T N -2.529 112.153 114.554 0.213 0.000 3.113 269 T HA 0.000 4.350 4.350 0.000 0.000 0.256 269 T C 0.309 175.173 174.700 0.274 0.000 1.131 269 T CA -0.261 62.009 62.100 0.284 0.000 1.074 269 T CB -0.312 68.742 68.868 0.310 0.000 0.944 269 T HN 0.462 nan 8.240 nan 0.000 0.516 270 N N 3.122 121.946 118.700 0.206 0.000 2.293 270 N HA 0.082 4.822 4.740 0.000 0.000 0.253 270 N C -0.482 175.148 175.510 0.200 0.000 1.248 270 N CA 0.240 53.369 53.050 0.132 0.000 0.845 270 N CB -0.004 38.523 38.487 0.066 0.000 1.073 270 N HN 0.686 nan 8.380 nan 0.000 0.464 271 Y N -0.837 119.497 120.300 0.056 0.000 2.549 271 Y HA 0.702 5.252 4.550 0.000 0.000 0.339 271 Y C -2.523 173.396 175.900 0.031 0.000 1.053 271 Y CA -2.950 55.166 58.100 0.026 0.000 1.105 271 Y CB 0.083 38.539 38.460 -0.006 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 -1.227 176.122 177.300 0.082 0.000 1.228 272 P CA -0.492 62.661 63.100 0.088 0.000 0.786 272 P CB 1.358 33.115 31.700 0.096 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 -0.002 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 -0.687 174.857 175.510 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 1.094 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 0.896 121.107 120.200 0.019 0.000 2.249 276 E HA 0.432 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 1.131 30.834 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 32.274 31.700 -0.011 0.000 0.795 278 V N 4.030 123.921 119.914 -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 -0.070 0.000 0.774 278 V HN 0.336 nan 8.190 nan 0.000 0.464 279 I N 2.059 122.610 120.570 -0.031 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 -0.018 0.000 1.019 279 I CA -0.232 61.053 61.300 -0.025 0.000 1.302 279 I CB 0.905 38.890 38.000 -0.025 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 -0.010 0.000 1.045 280 K CA 0.212 56.493 56.287 -0.010 0.000 1.059 280 K CB 0.429 32.925 32.500 -0.007 0.000 0.901 280 K HN 0.449 nan 8.250 nan 0.000 0.475 281 K N 3.968 124.362 120.400 -0.009 0.000 2.350 281 K HA 0.046 4.367 4.320 0.000 0.000 0.279 281 K C -0.104 176.490 176.600 -0.009 0.000 1.027 281 K CA -0.362 55.919 56.287 -0.010 0.000 0.969 281 K CB 0.652 33.147 32.500 -0.009 0.000 0.954 281 K HN 0.422 nan 8.250 nan 0.000 0.474 282 R N 2.892 123.384 120.500 -0.012 0.000 2.679 282 R HA -0.042 4.298 4.340 0.000 0.000 0.268 282 R C 0.179 176.472 176.300 -0.012 0.000 1.044 282 R CA 0.344 56.436 56.100 -0.013 0.000 1.105 282 R CB 0.469 30.756 30.300 -0.021 0.000 0.989 282 R HN 0.526 nan 8.270 nan 0.000 0.447 283 K N 2.232 122.627 120.400 -0.009 0.000 2.229 283 K HA 0.234 4.554 4.320 0.000 0.000 0.247 283 K C -0.423 176.169 176.600 -0.013 0.000 1.117 283 K CA 0.107 56.389 56.287 -0.008 0.000 1.036 283 K CB 0.070 32.568 32.500 -0.003 0.000 1.654 283 K HN 0.862 nan 8.250 nan 0.000 0.405 284 G N 2.062 110.850 108.800 -0.019 0.000 2.346 284 G HA2 -0.131 3.829 3.960 0.000 0.000 0.294 284 G HA3 -0.131 3.829 3.960 0.000 0.000 0.294 284 G C -1.313 173.565 174.900 -0.037 0.000 1.294 284 G CA -0.975 44.108 45.100 -0.029 0.000 0.962 284 G HN 0.445 nan 8.290 nan 0.000 0.508 285 D N -0.866 119.504 120.400 -0.051 0.000 2.335 285 D HA 0.155 4.795 4.640 0.000 0.000 0.236 285 D C 1.842 178.100 176.300 -0.069 0.000 1.297 285 D CA -0.050 53.914 54.000 -0.059 0.000 0.906 285 D CB 0.865 41.610 40.800 -0.091 0.000 1.164 285 D HN 0.342 nan 8.370 nan 0.000 0.469 286 I N 0.527 121.059 120.570 -0.063 0.000 2.394 286 I HA -0.250 3.920 4.170 0.000 0.000 0.251 286 I C 1.637 177.688 176.117 -0.109 0.000 1.136 286 I CA 1.203 62.463 61.300 -0.066 0.000 1.425 286 I CB 0.175 38.145 38.000 -0.050 0.000 1.079 286 I HN 0.222 nan 8.210 nan 0.000 0.425 287 K N 0.493 120.814 120.400 -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 -0.359 0.000 1.041 287 K CA 0.048 56.208 56.287 -0.211 0.000 0.970 287 K CB -0.100 32.299 32.500 -0.167 0.000 0.773 287 K HN 0.153 nan 8.250 nan 0.000 0.479 288 S N 0.433 115.976 115.700 -0.261 0.000 2.566 288 S HA 0.065 4.535 4.470 0.000 0.000 0.280 288 S C -0.134 174.270 174.600 -0.325 0.000 1.343 288 S CA -0.224 57.818 58.200 -0.263 0.000 1.036 288 S CB 0.170 63.305 63.200 -0.108 0.000 0.866 288 S HN 0.062 nan 8.310 nan 0.000 0.526 289 Y N 0.000 120.296 120.300 -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