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 1rud_1_1 DATA FIRST_RESID 17 DATA SEQUENCE TVASISSGPK HTQKVPILTA NETGATMPVL PSDSIETRTT YMHFNGSETD DATA SEQUENCE VECFLGRAAC VHVTEIQNKD ATGIDNHREA KLFNDWKISL 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 1.611 121.620 119.914 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 -0.389 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 1.958 178.718 176.870 -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 41.498 42.059 -0.098 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 -0.151 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 1.295 124.047 122.820 -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 -0.063 177.571 177.584 0.084 0.000 1.094 75 A CA -0.360 51.720 52.037 0.072 0.000 0.765 75 A CB 0.841 19.837 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 2.522 122.289 119.914 -0.244 0.000 3.605 77 V HA 0.403 4.523 4.120 0.000 0.000 0.284 77 V C 0.067 176.088 176.094 -0.122 0.000 1.386 77 V CA 0.592 62.833 62.300 -0.097 0.000 1.053 77 V CB -0.981 30.859 31.823 0.029 0.000 0.857 77 V HN 0.967 nan 8.190 nan 0.000 0.436 78 H N -0.840 117.968 119.070 -0.436 0.000 3.153 78 H HA 0.653 5.209 4.556 0.000 0.000 0.323 78 H C -2.006 173.023 175.328 -0.498 0.000 1.096 78 H CA -0.271 55.433 56.048 -0.574 0.000 1.385 78 H CB 1.892 30.918 29.762 -1.226 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 -0.857 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 33.035 31.823 -0.386 0.000 0.992 79 V HN 0.888 nan 8.190 nan 0.000 0.426 80 T N 3.293 117.436 114.554 -0.685 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 -0.265 0.000 1.011 80 T CA -0.456 61.388 62.100 -0.426 0.000 1.014 80 T CB 2.018 70.742 68.868 -0.240 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 -0.034 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 -0.039 0.000 1.110 82 I CA -0.989 60.309 61.300 -0.003 0.000 1.019 82 I CB 2.176 40.214 38.000 0.064 0.000 1.227 82 I HN 0.654 nan 8.210 nan 0.000 0.434 83 Q N 2.448 122.213 119.800 -0.059 0.000 2.433 83 Q HA 0.489 4.829 4.340 0.000 0.000 0.279 83 Q C -1.543 174.373 176.000 -0.140 0.000 1.105 83 Q CA -0.947 54.805 55.803 -0.086 0.000 0.815 83 Q CB 2.334 31.021 28.738 -0.085 0.000 1.403 83 Q HN 0.663 nan 8.270 nan 0.000 0.435 84 N N 1.503 120.119 118.700 -0.140 0.000 2.437 84 N HA 0.300 5.040 4.740 0.000 0.000 0.259 84 N C -1.650 173.747 175.510 -0.188 0.000 0.983 84 N CA -0.260 52.667 53.050 -0.205 0.000 0.937 84 N CB 0.803 39.192 38.487 -0.162 0.000 1.122 84 N HN 0.690 nan 8.380 nan 0.000 0.499 85 K N 0.980 121.231 120.400 -0.249 0.000 2.578 85 K HA 0.281 4.601 4.320 0.000 0.000 0.287 85 K C -1.510 174.909 176.600 -0.302 0.000 1.010 85 K CA -0.924 55.233 56.287 -0.216 0.000 0.889 85 K CB 0.521 32.909 32.500 -0.187 0.000 1.514 85 K HN 0.182 nan 8.250 nan 0.000 0.424 86 D N 0.749 120.897 120.400 -0.420 0.000 2.434 86 D HA 0.133 4.773 4.640 0.000 0.000 0.252 86 D C 0.494 176.589 176.300 -0.343 0.000 1.185 86 D CA 0.189 53.805 54.000 -0.639 0.000 0.886 86 D CB 1.347 41.596 40.800 -0.918 0.000 1.148 86 D HN 0.615 nan 8.370 nan 0.000 0.483 87 A N 3.510 126.175 122.820 -0.258 0.000 2.251 87 A HA 0.052 4.372 4.320 0.000 0.000 0.209 87 A C 1.164 178.720 177.584 -0.048 0.000 1.187 87 A CA -0.054 51.866 52.037 -0.195 0.000 0.823 87 A CB -0.230 18.639 19.000 -0.218 0.000 0.846 87 A HN 0.543 nan 8.150 nan 0.000 0.486 88 T N 1.000 115.518 114.554 -0.060 0.000 2.822 88 T HA 0.345 4.695 4.350 0.000 0.000 0.288 88 T C 1.344 176.041 174.700 -0.004 0.000 0.991 88 T CA 1.440 63.537 62.100 -0.005 0.000 1.176 88 T CB 0.047 68.898 68.868 -0.028 0.000 0.951 88 T HN 1.375 nan 8.240 nan 0.000 0.526 89 G N 3.340 112.166 108.800 0.043 0.000 2.179 89 G HA2 -0.208 3.752 3.960 0.000 0.000 0.257 89 G HA3 -0.208 3.752 3.960 0.000 0.000 0.257 89 G C -0.015 174.917 174.900 0.054 0.000 1.010 89 G CA -0.426 44.700 45.100 0.044 0.000 0.736 89 G HN 0.625 nan 8.290 nan 0.000 0.513 90 I N 0.425 121.050 120.570 0.092 0.000 2.336 90 I HA 0.401 4.571 4.170 0.000 0.000 0.292 90 I C 0.547 176.777 176.117 0.188 0.000 0.991 90 I CA -1.816 59.547 61.300 0.106 0.000 1.227 90 I CB 1.436 39.467 38.000 0.053 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 0.130 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 0.138 0.000 1.016 91 D CA 0.834 54.907 54.000 0.121 0.000 0.870 91 D CB 0.196 41.040 40.800 0.073 0.000 0.917 91 D HN 0.617 nan 8.370 nan 0.000 0.524 92 N N -0.246 118.565 118.700 0.185 0.000 2.701 92 N HA 0.027 4.767 4.740 0.000 0.000 0.258 92 N C 0.322 175.961 175.510 0.213 0.000 1.262 92 N CA -0.241 52.904 53.050 0.158 0.000 0.780 92 N CB 0.367 38.902 38.487 0.080 0.000 1.380 92 N HN 0.007 nan 8.380 nan 0.000 0.548 93 H N 0.747 119.886 119.070 0.114 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 -0.181 0.000 1.097 93 H CA 1.247 57.365 56.048 0.117 0.000 1.311 93 H CB 0.469 30.499 29.762 0.447 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 -0.167 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 -0.269 0.000 1.131 94 R CA 1.646 57.375 56.100 -0.619 0.000 0.960 94 R CB -0.322 29.765 30.300 -0.354 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 -0.098 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 -0.048 0.000 0.995 95 E CA 0.875 57.245 56.400 -0.050 0.000 0.836 95 E CB 0.021 29.716 29.700 -0.008 0.000 0.763 95 E HN 0.504 nan 8.360 nan 0.000 0.491 96 A N 0.899 123.689 122.820 -0.049 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 -0.055 0.000 0.840 96 A CB 0.034 19.002 19.000 -0.053 0.000 0.866 96 A HN 0.067 nan 8.150 nan 0.000 0.489 97 K N -0.852 119.489 120.400 -0.098 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 -0.066 0.000 1.060 97 K CA 0.794 57.030 56.287 -0.085 0.000 0.767 97 K CB -2.621 29.849 32.500 -0.050 0.000 1.241 97 K HN 0.562 nan 8.250 nan 0.000 0.486 98 L N -0.296 120.882 121.223 -0.074 0.000 2.610 98 L HA 0.009 4.349 4.340 0.000 0.000 0.232 98 L C 0.397 177.419 176.870 0.254 0.000 1.149 98 L CA 0.637 55.471 54.840 -0.011 0.000 0.872 98 L CB -0.116 41.915 42.059 -0.046 0.000 0.992 98 L HN 0.375 nan 8.230 nan 0.000 0.447 99 F N -2.447 117.605 119.950 0.170 0.000 3.255 99 F HA 0.252 4.780 4.527 0.000 0.000 0.319 99 F C -0.958 175.019 175.800 0.295 0.000 0.980 99 F CA -1.504 56.651 58.000 0.259 0.000 1.387 99 F CB -0.825 38.401 39.000 0.377 0.000 1.655 99 F HN -0.189 nan 8.300 nan 0.000 0.819 100 N N 2.472 121.386 118.700 0.357 0.000 2.366 100 N HA 0.567 5.307 4.740 0.000 0.000 0.277 100 N C -1.440 174.417 175.510 0.578 0.000 1.275 100 N CA 0.147 53.378 53.050 0.302 0.000 0.964 100 N CB 0.680 39.333 38.487 0.278 0.000 1.167 100 N HN 0.846 nan 8.380 nan 0.000 0.568 101 D N -1.095 119.596 120.400 0.485 0.000 2.717 101 D HA 0.133 4.773 4.640 0.000 0.000 0.223 101 D C -1.830 174.752 176.300 0.471 0.000 1.240 101 D CA -0.528 53.746 54.000 0.457 0.000 0.801 101 D CB 0.997 42.023 40.800 0.377 0.000 1.556 101 D HN 0.469 nan 8.370 nan 0.000 0.462 102 W N 2.600 124.009 121.300 0.182 0.000 2.883 102 W HA 0.431 5.091 4.660 0.000 0.000 0.335 102 W C -1.044 175.448 176.519 -0.046 0.000 1.083 102 W CA -0.970 56.414 57.345 0.065 0.000 1.233 102 W CB 1.740 31.220 29.460 0.032 0.000 1.412 102 W HN 0.192 nan 8.180 nan 0.000 0.490 103 K N 7.772 127.941 120.400 -0.386 0.000 2.142 103 K HA 0.195 4.515 4.320 0.000 0.000 0.250 103 K C 0.313 176.247 176.600 -1.111 0.000 1.148 103 K CA -0.336 55.616 56.287 -0.558 0.000 1.040 103 K CB -0.448 31.900 32.500 -0.254 0.000 1.569 103 K HN 0.594 nan 8.250 nan 0.000 0.361 104 I N 1.609 121.263 120.570 -1.527 0.000 3.248 104 I HA -0.274 3.896 4.170 0.000 0.000 0.344 104 I C 0.750 176.381 176.117 -0.811 0.000 1.190 104 I CA 1.117 61.393 61.300 -1.706 0.000 1.489 104 I CB -0.219 37.221 38.000 -0.935 0.000 1.285 104 I HN 0.473 nan 8.210 nan 0.000 0.516 105 S N 5.064 120.469 115.700 -0.491 0.000 2.615 105 S HA 0.533 5.003 4.470 0.000 0.000 0.268 105 S C -0.536 174.097 174.600 0.055 0.000 1.146 105 S CA -0.631 57.482 58.200 -0.145 0.000 0.818 105 S CB 1.318 64.468 63.200 -0.084 0.000 1.111 105 S HN 0.445 nan 8.310 nan 0.000 0.465 106 L N 2.378 123.583 121.223 -0.031 0.000 3.184 106 L HA 0.531 4.871 4.340 0.000 0.000 0.283 106 L C 0.810 177.638 176.870 -0.070 0.000 1.218 106 L CA 0.519 55.330 54.840 -0.049 0.000 1.028 106 L CB 0.694 42.664 42.059 -0.149 0.000 1.400 106 L HN 0.631 nan 8.230 nan 0.000 0.591 107 S N -2.769 112.890 115.700 -0.069 0.000 2.666 107 S HA 0.055 4.525 4.470 0.000 0.000 0.239 107 S C 1.706 176.236 174.600 -0.118 0.000 1.031 107 S CA 0.554 58.669 58.200 -0.142 0.000 1.015 107 S CB 0.603 63.689 63.200 -0.191 0.000 0.981 107 S HN 0.264 nan 8.310 nan 0.000 0.547 108 S N 1.475 117.169 115.700 -0.009 0.000 2.383 108 S HA 0.053 4.524 4.470 0.000 0.000 0.229 108 S C 0.515 175.107 174.600 -0.014 0.000 1.030 108 S CA 0.871 59.089 58.200 0.029 0.000 1.002 108 S CB -0.306 62.981 63.200 0.146 0.000 0.829 108 S HN 0.443 nan 8.310 nan 0.000 0.467 109 L N 1.040 122.243 121.223 -0.033 0.000 2.331 109 L HA 0.448 4.788 4.340 0.000 0.000 0.275 109 L C 1.094 177.916 176.870 -0.080 0.000 1.022 109 L CA -0.645 54.166 54.840 -0.048 0.000 0.812 109 L CB 1.983 44.012 42.059 -0.050 0.000 1.257 109 L HN 0.087 nan 8.230 nan 0.000 0.435 110 V N -1.351 118.534 119.914 -0.049 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 0.016 0.000 1.149 110 V CA 0.419 62.694 62.300 -0.042 0.000 1.112 110 V CB -0.228 31.657 31.823 0.103 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 0.010 0.000 1.985 111 Q HA -0.220 4.120 4.340 0.000 0.000 0.207 111 Q C 2.280 178.271 176.000 -0.015 0.000 0.996 111 Q CA 2.522 58.331 55.803 0.010 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 0.905 122.101 121.223 -0.044 0.000 2.079 112 L HA -0.211 4.129 4.340 0.000 0.000 0.210 112 L C 2.422 179.263 176.870 -0.048 0.000 1.081 112 L CA 1.743 56.543 54.840 -0.066 0.000 0.752 112 L CB -0.389 41.627 42.059 -0.072 0.000 0.896 112 L HN 0.097 nan 8.230 nan 0.000 0.433 113 R N -0.072 120.390 120.500 -0.063 0.000 2.083 113 R HA -0.258 4.082 4.340 0.000 0.000 0.237 113 R C 2.482 178.800 176.300 0.030 0.000 1.137 113 R CA 2.129 58.177 56.100 -0.088 0.000 0.951 113 R CB -0.336 29.794 30.300 -0.284 0.000 0.851 113 R HN 0.465 nan 8.270 nan 0.000 0.434 114 K N 0.597 121.069 120.400 0.120 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 57.999 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 0.550 120.998 120.400 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 -0.206 0.000 0.714 115 K HN 0.190 nan 8.250 nan 0.000 0.440 116 L N 1.062 122.372 121.223 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 0.262 0.000 0.763 116 L CB -0.215 41.962 42.059 0.196 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 0.264 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 -0.418 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 -0.653 114.086 114.554 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 0.057 0.000 1.142 120 T CB -0.142 68.528 68.868 -0.329 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 0.290 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 0.236 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 0.314 175.962 175.900 -0.421 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 -0.680 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 -0.035 0.000 2.829 129 T HA 0.590 4.940 4.350 0.000 0.000 0.280 129 T C -0.524 174.252 174.700 0.127 0.000 0.999 129 T CA -0.627 61.459 62.100 -0.023 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 3.899 124.490 120.570 0.035 0.000 2.411 130 I HA 0.361 4.531 4.170 0.000 0.000 0.284 130 I C -0.868 175.280 176.117 0.052 0.000 1.012 130 I CA -0.965 60.391 61.300 0.093 0.000 1.119 130 I CB 1.543 39.600 38.000 0.096 0.000 1.261 130 I HN 0.332 nan 8.210 nan 0.000 0.448 131 L N 7.034 128.368 121.223 0.186 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 0.208 0.000 1.051 131 L CA 0.001 54.947 54.840 0.177 0.000 0.804 131 L CB 1.419 43.582 42.059 0.174 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 -0.426 177.217 177.584 0.099 0.000 1.118 132 A CA -0.109 52.034 52.037 0.176 0.000 0.757 132 A CB 0.841 19.994 19.000 0.255 0.000 1.188 132 A HN 0.812 nan 8.150 nan 0.000 0.460 133 T N -0.415 114.164 114.554 0.042 0.000 2.908 133 T HA 0.857 5.207 4.350 0.000 0.000 0.290 133 T C -0.091 174.611 174.700 0.004 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 0.974 123.796 122.820 0.004 0.000 2.337 134 A HA 0.862 5.182 4.320 0.000 0.000 0.331 134 A C -0.055 177.522 177.584 -0.013 0.000 1.137 134 A CA -0.832 51.201 52.037 -0.006 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 -0.304 115.383 115.700 -0.022 0.000 2.526 135 S HA 0.588 5.058 4.470 0.000 0.000 0.293 135 S C -0.953 173.624 174.600 -0.038 0.000 1.092 135 S CA -0.345 57.837 58.200 -0.031 0.000 0.980 135 S CB 1.419 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 3.124 122.890 119.800 -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 -0.077 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 0.738 178.138 177.584 -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 -0.965 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 -0.297 0.000 2.331 141 N HA 0.083 4.823 4.740 0.000 0.000 0.180 141 N C -0.180 175.336 175.510 0.010 0.000 1.019 141 N CA 1.871 54.864 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 -3.715 116.536 120.300 -0.083 0.000 2.764 142 Y HA 0.529 5.079 4.550 0.000 0.000 0.331 142 Y C -0.763 175.067 175.900 -0.118 0.000 1.280 142 Y CA -1.516 56.548 58.100 -0.061 0.000 1.065 142 Y CB 0.558 39.028 38.460 0.016 0.000 1.319 142 Y HN -0.333 nan 8.280 nan 0.000 0.453 143 S N 1.676 117.552 115.700 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 -0.427 57.892 58.200 0.199 0.000 1.083 143 S CB -0.324 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 -0.411 174.280 174.600 0.151 0.000 1.225 144 S CA -1.090 57.321 58.200 0.351 0.000 0.991 144 S CB 0.355 63.797 63.200 0.405 0.000 0.987 144 S HN 0.834 nan 8.310 nan 0.000 0.552 145 N N 1.043 119.789 118.700 0.076 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 0.022 0.000 0.971 145 N CA -0.391 52.683 53.050 0.040 0.000 0.938 145 N CB 0.979 39.480 38.487 0.023 0.000 1.131 145 N HN 0.445 nan 8.380 nan 0.000 0.505 146 L N 1.288 122.518 121.223 0.012 0.000 2.334 146 L HA 0.474 4.814 4.340 0.000 0.000 0.277 146 L C 0.077 176.924 176.870 -0.039 0.000 1.075 146 L CA -1.108 53.723 54.840 -0.015 0.000 0.804 146 L CB 1.496 43.539 42.059 -0.027 0.000 1.174 146 L HN 0.155 nan 8.230 nan 0.000 0.438 147 V N 3.556 123.448 119.914 -0.036 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 0.043 0.000 0.985 147 V HN 0.431 nan 8.190 nan 0.000 0.443 148 V N 4.684 124.403 119.914 -0.325 0.000 2.785 148 V HA 0.390 4.510 4.120 0.000 0.000 0.300 148 V C 0.040 176.015 176.094 -0.198 0.000 1.062 148 V CA -0.340 61.765 62.300 -0.325 0.000 1.029 148 V CB 1.574 32.981 31.823 -0.693 0.000 1.024 148 V HN 0.949 nan 8.190 nan 0.000 0.477 149 Q N 2.303 122.041 119.800 -0.104 0.000 2.303 149 Q HA 0.660 5.001 4.340 0.000 0.000 0.267 149 Q C -0.977 175.015 176.000 -0.013 0.000 1.011 149 Q CA -0.593 55.051 55.803 -0.265 0.000 0.740 149 Q CB 1.659 30.158 28.738 -0.399 0.000 1.250 149 Q HN 0.906 nan 8.270 nan 0.000 0.458 150 A N 5.480 128.342 122.820 0.070 0.000 2.276 150 A HA 0.645 4.965 4.320 0.000 0.000 0.316 150 A C -0.645 176.908 177.584 -0.053 0.000 1.229 150 A CA -0.479 51.618 52.037 0.101 0.000 0.851 150 A CB 0.768 19.940 19.000 0.285 0.000 1.165 150 A HN 0.848 nan 8.150 nan 0.000 0.513 151 M N 1.746 121.315 119.600 -0.051 0.000 2.537 151 M HA 0.301 4.781 4.480 0.000 0.000 0.324 151 M C -1.355 174.896 176.300 -0.082 0.000 1.187 151 M CA -0.596 54.646 55.300 -0.096 0.000 0.993 151 M CB 1.837 34.334 32.600 -0.172 0.000 1.666 151 M HN 0.766 nan 8.290 nan 0.000 0.461 152 Y N 2.488 122.649 120.300 -0.232 0.000 2.404 152 Y HA 0.408 4.958 4.550 0.000 0.000 0.344 152 Y C -0.959 174.811 175.900 -0.217 0.000 0.970 152 Y CA -1.088 56.880 58.100 -0.220 0.000 1.180 152 Y CB 0.545 38.893 38.460 -0.186 0.000 1.138 152 Y HN 0.283 nan 8.280 nan 0.000 0.510 153 V N 10.312 130.010 119.914 -0.359 0.000 2.240 153 V HA 0.278 4.398 4.120 0.000 0.000 0.265 153 V C -2.114 173.582 176.094 -0.664 0.000 1.073 153 V CA -1.812 60.190 62.300 -0.496 0.000 0.857 153 V CB 0.269 31.882 31.823 -0.349 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 -2.596 174.480 177.300 -0.373 0.000 1.240 154 P CA -1.675 60.984 63.100 -0.733 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 0.568 177.798 177.300 -0.117 0.000 1.276 155 P CA 0.599 63.618 63.100 -0.134 0.000 0.782 155 P CB -0.037 31.633 31.700 -0.050 0.000 0.851 156 G N 2.148 110.879 108.800 -0.114 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 -0.068 174.769 174.900 -0.105 0.000 1.006 156 G CA 0.033 45.077 45.100 -0.093 0.000 0.704 156 G HN 0.837 nan 8.290 nan 0.000 0.487 157 A N 1.112 123.847 122.820 -0.142 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 -0.778 176.376 177.300 -0.244 0.000 1.155 158 P CA 0.461 63.478 63.100 -0.139 0.000 0.759 158 P CB 0.205 31.860 31.700 -0.076 0.000 0.753 159 N N 3.584 122.159 118.700 -0.207 0.000 2.405 159 N HA 0.345 5.085 4.740 0.000 0.000 0.299 159 N C -2.908 172.423 175.510 -0.299 0.000 1.075 159 N CA -2.275 50.619 53.050 -0.260 0.000 0.884 159 N CB 1.147 39.528 38.487 -0.177 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 0.007 177.157 177.300 -0.250 0.000 1.204 160 P CA -0.037 62.698 63.100 -0.608 0.000 0.768 160 P CB 1.082 32.124 31.700 -1.096 0.000 0.842 161 K N 0.815 121.116 120.400 -0.165 0.000 2.325 161 K HA 0.126 4.446 4.320 0.000 0.000 0.203 161 K C 0.532 177.256 176.600 0.207 0.000 1.128 161 K CA 0.496 56.830 56.287 0.078 0.000 0.931 161 K CB 0.452 32.961 32.500 0.014 0.000 1.125 161 K HN 0.502 nan 8.250 nan 0.000 0.487 162 E N -0.475 119.761 120.200 0.059 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 0.384 0.000 0.998 162 E CA -0.697 55.768 56.400 0.108 0.000 0.866 162 E CB 0.603 30.183 29.700 -0.201 0.000 1.220 162 E HN 0.272 nan 8.360 nan 0.000 0.415 163 W N 0.818 122.559 121.300 0.736 0.000 3.077 163 W HA 0.087 4.747 4.660 0.000 0.000 0.245 163 W C -0.144 176.324 176.519 -0.086 0.000 1.316 163 W CA 0.517 58.020 57.345 0.262 0.000 1.537 163 W CB 0.160 29.781 29.460 0.268 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 -0.870 0.000 2.760 164 D HA 0.081 4.721 4.640 0.000 0.000 0.314 164 D C -0.599 175.573 176.300 -0.214 0.000 1.464 164 D CA -0.328 53.188 54.000 -0.808 0.000 0.797 164 D CB -0.134 39.796 40.800 -1.450 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 0.001 0.000 2.341 165 D HA -0.155 4.485 4.640 0.000 0.000 0.233 165 D C 1.414 177.650 176.300 -0.107 0.000 1.270 165 D CA 0.411 54.362 54.000 -0.083 0.000 0.883 165 D CB 0.401 41.002 40.800 -0.333 0.000 1.207 165 D HN 0.315 nan 8.370 nan 0.000 0.471 166 Y N -1.620 118.649 120.300 -0.052 0.000 2.352 166 Y HA -0.104 4.446 4.550 0.000 0.000 0.292 166 Y C 2.170 178.016 175.900 -0.090 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 -1.117 0.000 2.685 167 T HA -0.331 4.019 4.350 0.000 0.000 0.268 167 T C 1.233 175.594 174.700 -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 -0.288 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 57.243 57.345 -0.168 0.000 1.342 168 W CB -0.417 28.944 29.460 -0.166 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 0.100 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 -0.778 114.932 115.700 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 0.021 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 0.002 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 -1.004 114.689 115.700 -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 2.766 121.442 118.700 -0.042 0.000 2.392 173 N HA 0.417 5.157 4.740 0.000 0.000 0.283 173 N C -2.979 172.515 175.510 -0.027 0.000 1.003 173 N CA -1.716 51.298 53.050 -0.061 0.000 0.892 173 N CB 1.484 39.898 38.487 -0.122 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 -0.025 0.000 0.763 174 P CB 0.554 32.235 31.700 -0.031 0.000 0.816 175 S N 2.194 117.856 115.700 -0.063 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 -0.136 0.000 1.111 175 S CA -0.753 57.361 58.200 -0.143 0.000 0.887 175 S CB 1.418 64.536 63.200 -0.136 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 -0.183 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 61.500 62.300 0.000 0.000 0.887 176 V CB 0.680 32.537 31.823 0.057 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 0.319 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 0.114 0.000 1.139 177 F HN 0.610 nan 8.300 nan 0.000 0.452 178 F N -0.004 120.085 119.950 0.230 0.000 2.675 178 F HA 0.741 5.268 4.527 0.000 0.000 0.324 178 F C -1.166 174.723 175.800 0.148 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 0.149 0.000 2.130 179 K HA 0.530 4.850 4.320 0.000 0.000 0.268 179 K C -0.864 175.739 176.600 0.005 0.000 0.983 179 K CA -1.035 55.261 56.287 0.014 0.000 0.893 179 K CB 2.293 34.844 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 -0.069 0.000 2.720 180 V HA -0.019 4.101 4.120 0.000 0.000 0.307 180 V C 1.466 177.602 176.094 0.071 0.000 1.071 180 V CA 1.905 64.200 62.300 -0.008 0.000 1.199 180 V CB 0.273 32.079 31.823 -0.029 0.000 0.900 180 V HN 1.205 nan 8.190 nan 0.000 0.494 181 G N 3.609 112.474 108.800 0.109 0.000 2.279 181 G HA2 -0.180 3.780 3.960 0.000 0.000 0.223 181 G HA3 -0.180 3.780 3.960 0.000 0.000 0.223 181 G C 0.025 174.996 174.900 0.119 0.000 1.015 181 G CA 0.147 45.302 45.100 0.091 0.000 0.621 181 G HN 0.654 nan 8.290 nan 0.000 0.506 182 D N -0.008 120.502 120.400 0.184 0.000 2.506 182 D HA 0.683 5.323 4.640 0.000 0.000 0.272 182 D C 0.136 176.595 176.300 0.265 0.000 1.214 182 D CA 0.361 54.484 54.000 0.205 0.000 1.067 182 D CB 1.061 42.003 40.800 0.237 0.000 1.117 182 D HN 0.089 nan 8.370 nan 0.000 0.578 183 T N -0.767 113.876 114.554 0.147 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 -0.214 0.000 1.028 183 T CA -0.558 61.518 62.100 -0.041 0.000 0.995 183 T CB 0.977 69.825 68.868 -0.033 0.000 1.051 183 T HN 0.291 nan 8.240 nan 0.000 0.470 184 S N 2.784 118.188 115.700 -0.493 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 -0.388 0.000 0.995 184 S CB 1.587 64.232 63.200 -0.926 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 -1.528 174.859 176.300 0.144 0.000 1.061 185 R CA -0.558 55.535 56.100 -0.013 0.000 0.915 185 R CB 0.760 31.034 30.300 -0.043 0.000 1.210 185 R HN 0.789 nan 8.270 nan 0.000 0.442 186 F N 0.193 120.178 119.950 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 0.103 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 0.066 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 0.306 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 0.307 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 0.241 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 0.939 176.841 175.900 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 3.838 123.611 119.914 -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 62.258 62.300 -0.245 0.000 1.178 191 V CB -1.257 30.569 31.823 0.005 0.000 0.986 191 V HN 0.925 nan 8.190 nan 0.000 0.431 192 G N 0.013 108.242 108.800 -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 0.563 175.244 174.900 -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 1.015 122.164 121.223 -0.123 0.000 2.179 193 L HA 0.129 4.469 4.340 0.000 0.000 0.208 193 L C 2.222 179.060 176.870 -0.053 0.000 1.096 193 L CA 0.994 55.782 54.840 -0.086 0.000 0.779 193 L CB -0.521 41.505 42.059 -0.055 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 -0.012 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 -0.006 0.000 0.860 194 A CB 0.192 19.174 19.000 -0.030 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 -0.044 0.000 2.478 195 S HA 0.466 4.936 4.470 0.000 0.000 0.222 195 S C 0.596 175.090 174.600 -0.177 0.000 1.008 195 S CA 0.625 58.767 58.200 -0.097 0.000 0.928 195 S CB -0.089 62.985 63.200 -0.211 0.000 0.781 195 S HN 1.136 nan 8.310 nan 0.000 0.518 196 A N 0.134 122.880 122.820 -0.123 0.000 2.593 196 A HA 0.719 5.039 4.320 0.000 0.000 0.290 196 A C -1.822 175.869 177.584 0.178 0.000 1.126 196 A CA -0.616 51.364 52.037 -0.094 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 0.186 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 0.215 0.000 1.123 197 Y CA -0.929 57.266 58.100 0.158 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 2.364 121.253 118.700 0.314 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 53.084 53.050 0.334 0.000 0.961 198 N CB 0.940 39.595 38.487 0.280 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 0.147 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 0.059 0.000 2.626 200 F HA 0.501 5.028 4.527 0.000 0.000 0.311 200 F C -0.677 175.197 175.800 0.123 0.000 1.088 200 F CA -0.999 57.028 58.000 0.045 0.000 0.949 200 F CB 1.364 40.363 39.000 -0.003 0.000 1.322 200 F HN -0.111 nan 8.300 nan 0.000 0.461 201 Y N 1.922 122.274 120.300 0.088 0.000 2.287 201 Y HA 0.307 4.857 4.550 0.000 0.000 0.325 201 Y C -1.250 174.566 175.900 -0.140 0.000 1.139 201 Y CA -1.739 56.359 58.100 -0.003 0.000 1.167 201 Y CB 1.160 39.597 38.460 -0.038 0.000 1.158 201 Y HN 0.601 nan 8.280 nan 0.000 0.434 202 D N 3.963 124.086 120.400 -0.462 0.000 2.639 202 D HA 0.547 5.187 4.640 0.000 0.000 0.233 202 D C 0.055 175.987 176.300 -0.612 0.000 1.161 202 D CA 0.477 54.231 54.000 -0.410 0.000 1.003 202 D CB -0.133 40.622 40.800 -0.075 0.000 1.034 202 D HN 0.812 nan 8.370 nan 0.000 0.514 203 G N 0.494 108.554 108.800 -1.234 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 -1.687 172.775 174.900 -0.731 0.000 1.341 203 G CA -0.768 43.765 45.100 -0.946 0.000 0.784 203 G HN 0.177 nan 8.290 nan 0.000 0.497 204 Y N -1.023 119.390 120.300 0.188 0.000 2.662 204 Y HA 0.475 5.025 4.550 0.000 0.000 0.335 204 Y C 1.577 177.688 175.900 0.352 0.000 1.066 204 Y CA -0.130 58.144 58.100 0.290 0.000 1.116 204 Y CB 2.273 40.836 38.460 0.172 0.000 1.308 204 Y HN 0.535 nan 8.280 nan 0.000 0.502 205 S N -0.837 115.164 115.700 0.502 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 0.452 0.000 0.997 205 S CA 0.814 59.236 58.200 0.369 0.000 0.919 205 S CB -0.482 62.863 63.200 0.241 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 0.103 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 -0.315 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 -0.053 0.000 1.093 207 D HN 0.392 nan 8.370 nan 0.000 0.497 208 D N -0.366 119.696 120.400 -0.565 0.000 2.217 208 D HA 0.363 5.003 4.640 0.000 0.000 0.248 208 D C 0.780 176.880 176.300 -0.333 0.000 1.008 208 D CA -0.813 52.900 54.000 -0.479 0.000 0.914 208 D CB 1.596 41.983 40.800 -0.689 0.000 1.182 208 D HN 0.081 nan 8.370 nan 0.000 0.451 209 A N 2.146 124.839 122.820 -0.212 0.000 2.123 209 A HA 0.040 4.360 4.320 0.000 0.000 0.214 209 A C 1.147 178.635 177.584 -0.160 0.000 1.152 209 A CA 0.702 52.627 52.037 -0.186 0.000 0.728 209 A CB 0.007 18.936 19.000 -0.119 0.000 0.814 209 A HN 0.539 nan 8.150 nan 0.000 0.464 210 E N -0.581 119.548 120.200 -0.119 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 29.822 29.700 -0.012 0.000 1.049 210 E HN 0.354 nan 8.360 nan 0.000 0.487 211 T N 0.796 115.330 114.554 -0.033 0.000 2.813 211 T HA 0.067 4.418 4.350 0.000 0.000 0.297 211 T C 0.432 175.280 174.700 0.245 0.000 1.036 211 T CA -0.245 61.931 62.100 0.125 0.000 1.044 211 T CB 0.781 69.732 68.868 0.138 0.000 0.993 211 T HN -0.174 nan 8.240 nan 0.000 0.535 212 Q N 1.413 121.383 119.800 0.283 0.000 2.394 212 Q HA 0.206 4.546 4.340 0.000 0.000 0.248 212 Q C -0.935 175.331 176.000 0.442 0.000 0.992 212 Q CA -0.022 55.961 55.803 0.300 0.000 0.888 212 Q CB 0.692 29.559 28.738 0.214 0.000 1.257 212 Q HN 0.728 nan 8.270 nan 0.000 0.462 213 Y N -0.043 120.385 120.300 0.213 0.000 2.420 213 Y HA 0.545 5.095 4.550 0.000 0.000 0.334 213 Y C 0.487 176.376 175.900 -0.020 0.000 1.094 213 Y CA 0.737 58.810 58.100 -0.045 0.000 1.126 213 Y CB 1.065 39.538 38.460 0.021 0.000 1.217 213 Y HN 0.773 nan 8.280 nan 0.000 0.462 214 G N 4.147 112.593 108.800 -0.592 0.000 2.297 214 G HA2 -0.151 3.809 3.960 0.000 0.000 0.209 214 G HA3 -0.151 3.809 3.960 0.000 0.000 0.209 214 G C -0.258 174.654 174.900 0.021 0.000 1.267 214 G CA -0.211 44.679 45.100 -0.349 0.000 1.127 214 G HN 1.225 nan 8.290 nan 0.000 0.498 215 I N -0.675 119.908 120.570 0.021 0.000 4.139 215 I HA 0.163 4.333 4.170 0.000 0.000 0.320 215 I C 2.130 178.249 176.117 0.004 0.000 1.290 215 I CA 1.819 63.137 61.300 0.030 0.000 1.253 215 I CB -0.581 37.416 38.000 -0.005 0.000 1.122 215 I HN 0.602 nan 8.210 nan 0.000 0.421 216 T N 2.624 117.186 114.554 0.013 0.000 2.771 216 T HA -0.275 4.075 4.350 0.000 0.000 0.262 216 T C 1.948 176.710 174.700 0.104 0.000 1.027 216 T CA 2.384 64.502 62.100 0.031 0.000 1.159 216 T CB -1.291 67.610 68.868 0.055 0.000 0.844 216 T HN 0.538 nan 8.240 nan 0.000 0.478 217 V N -1.382 118.597 119.914 0.109 0.000 3.129 217 V HA 0.203 4.323 4.120 0.000 0.000 0.259 217 V C 1.944 178.060 176.094 0.036 0.000 1.116 217 V CA 0.959 63.328 62.300 0.115 0.000 1.127 217 V CB -0.433 31.455 31.823 0.108 0.000 0.742 217 V HN 0.289 nan 8.190 nan 0.000 0.474 218 L N 1.956 123.163 121.223 -0.026 0.000 2.286 218 L HA 0.317 4.657 4.340 0.000 0.000 0.203 218 L C 1.772 178.637 176.870 -0.008 0.000 1.068 218 L CA 1.614 56.384 54.840 -0.117 0.000 0.811 218 L CB -0.555 41.334 42.059 -0.284 0.000 0.989 218 L HN 0.766 nan 8.230 nan 0.000 0.467 219 N N -1.565 117.137 118.700 0.004 0.000 3.250 219 N HA -0.050 4.690 4.740 0.000 0.000 0.307 219 N C -0.397 175.086 175.510 -0.045 0.000 1.355 219 N CA -0.240 52.791 53.050 -0.033 0.000 1.192 219 N CB -0.266 38.158 38.487 -0.103 0.000 1.478 219 N HN 0.218 nan 8.380 nan 0.000 0.543 220 H N 0.948 119.967 119.070 -0.085 0.000 2.998 220 H HA 0.131 4.687 4.556 0.000 0.000 0.241 220 H C 0.658 175.941 175.328 -0.075 0.000 1.852 220 H CA -0.116 55.883 56.048 -0.081 0.000 1.419 220 H CB 0.671 30.390 29.762 -0.072 0.000 1.793 220 H HN 0.470 nan 8.280 nan 0.000 0.553 221 M N 0.600 120.140 119.600 -0.100 0.000 2.435 221 M HA 0.189 4.669 4.480 0.000 0.000 0.265 221 M C 1.120 177.393 176.300 -0.045 0.000 1.104 221 M CA 0.976 56.242 55.300 -0.057 0.000 1.140 221 M CB 0.325 32.856 32.600 -0.114 0.000 1.372 221 M HN 0.673 nan 8.290 nan 0.000 0.456 222 G N -0.609 108.097 108.800 -0.157 0.000 2.610 222 G HA2 -0.076 3.884 3.960 0.000 0.000 0.304 222 G HA3 -0.076 3.884 3.960 0.000 0.000 0.304 222 G C -0.550 174.235 174.900 -0.192 0.000 1.309 222 G CA -0.351 44.648 45.100 -0.169 0.000 0.906 222 G HN 0.772 nan 8.290 nan 0.000 0.521 223 S N -1.489 114.107 115.700 -0.174 0.000 2.709 223 S HA 0.849 5.319 4.470 0.000 0.000 0.302 223 S C -0.287 174.260 174.600 -0.087 0.000 1.127 223 S CA 0.263 58.344 58.200 -0.198 0.000 0.905 223 S CB 2.168 65.276 63.200 -0.152 0.000 1.151 223 S HN 2.002 nan 8.310 nan 0.000 0.510 224 M N 1.636 121.175 119.600 -0.102 0.000 2.326 224 M HA 0.764 5.244 4.480 0.000 0.000 0.306 224 M C -1.337 174.820 176.300 -0.237 0.000 1.054 224 M CA -0.574 54.660 55.300 -0.110 0.000 0.922 224 M CB 1.797 34.343 32.600 -0.090 0.000 1.632 224 M HN 0.971 nan 8.290 nan 0.000 0.436 225 A N 4.628 127.290 122.820 -0.263 0.000 2.318 225 A HA 0.826 5.146 4.320 0.000 0.000 0.324 225 A C -1.663 175.918 177.584 -0.005 0.000 1.170 225 A CA -0.495 51.506 52.037 -0.059 0.000 0.810 225 A CB 0.472 19.453 19.000 -0.033 0.000 1.198 225 A HN 0.805 nan 8.150 nan 0.000 0.484 226 F N 1.316 121.557 119.950 0.485 0.000 2.492 226 F HA 0.825 5.352 4.527 0.000 0.000 0.327 226 F C 0.725 176.693 175.800 0.280 0.000 1.079 226 F CA -0.417 57.795 58.000 0.353 0.000 0.967 226 F CB 2.046 41.209 39.000 0.271 0.000 1.169 226 F HN 0.821 nan 8.300 nan 0.000 0.472 227 R N 1.287 121.916 120.500 0.215 0.000 2.716 227 R HA 0.690 5.030 4.340 0.000 0.000 0.271 227 R C -2.188 174.096 176.300 -0.028 0.000 1.028 227 R CA -0.863 55.243 56.100 0.009 0.000 0.883 227 R CB 1.292 31.273 30.300 -0.532 0.000 1.250 227 R HN 0.648 nan 8.270 nan 0.000 0.465 228 I N 2.255 122.811 120.570 -0.023 0.000 2.428 228 I HA 0.176 4.346 4.170 0.000 0.000 0.296 228 I C 0.911 177.052 176.117 0.040 0.000 0.985 228 I CA -0.824 60.452 61.300 -0.040 0.000 1.260 228 I CB 2.092 40.037 38.000 -0.092 0.000 1.389 228 I HN 0.507 nan 8.210 nan 0.000 0.484 229 V N 4.160 124.116 119.914 0.070 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 0.281 175.763 175.510 -0.047 0.000 1.242 230 N CA 0.152 53.211 53.050 0.015 0.000 0.898 230 N CB 0.309 38.778 38.487 -0.030 0.000 1.100 230 N HN 0.332 nan 8.380 nan 0.000 0.443 231 E N 0.543 120.736 120.200 -0.012 0.000 2.405 231 E HA 0.027 4.377 4.350 0.000 0.000 0.253 231 E C -0.119 176.380 176.600 -0.168 0.000 1.257 231 E CA -0.230 56.128 56.400 -0.070 0.000 0.960 231 E CB 0.155 29.831 29.700 -0.041 0.000 1.077 231 E HN 0.718 nan 8.360 nan 0.000 0.512 232 H N -1.274 117.695 119.070 -0.167 0.000 2.525 232 H HA 0.288 4.844 4.556 0.000 0.000 0.339 232 H C -0.396 174.847 175.328 -0.143 0.000 1.109 232 H CA -0.592 55.343 56.048 -0.188 0.000 1.352 232 H CB 0.704 30.345 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 -0.205 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 -0.257 119.840 120.200 -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 0.756 57.107 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 0.495 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 -0.333 174.938 175.328 -0.095 0.000 1.457 235 H CA -0.676 55.300 56.048 -0.121 0.000 1.459 235 H CB 0.518 30.175 29.762 -0.175 0.000 1.728 235 H HN -0.148 nan 8.280 nan 0.000 0.691 236 K N 0.005 120.470 120.400 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 0.110 0.000 0.955 236 K CA -0.570 55.731 56.287 0.023 0.000 0.855 236 K CB 1.490 33.980 32.500 -0.016 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 0.040 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 0.070 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 -0.332 176.516 176.870 -0.037 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 -0.040 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 -0.070 0.000 1.025 239 V CA -0.923 61.348 62.300 -0.049 0.000 0.859 239 V CB 1.891 33.684 31.823 -0.050 0.000 0.988 239 V HN 0.678 nan 8.190 nan 0.000 0.431 240 K N 5.221 125.577 120.400 -0.072 0.000 2.323 240 K HA 0.654 4.974 4.320 0.000 0.000 0.259 240 K C -1.209 175.314 176.600 -0.128 0.000 0.947 240 K CA -0.471 55.750 56.287 -0.110 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 4.519 124.953 120.570 -0.228 0.000 2.336 241 I HA 0.341 4.511 4.170 0.000 0.000 0.292 241 I C -0.047 175.888 176.117 -0.303 0.000 0.991 241 I CA -0.742 60.389 61.300 -0.282 0.000 1.227 241 I CB 1.470 39.110 38.000 -0.600 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 -0.171 0.000 2.360 242 R HA 0.546 4.886 4.340 0.000 0.000 0.318 242 R C -1.222 174.950 176.300 -0.214 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 -0.131 0.000 1.165 242 R HN 0.336 nan 8.270 nan 0.000 0.458 243 V N 4.954 124.676 119.914 -0.320 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 -0.298 0.000 1.036 243 V CA -0.535 61.697 62.300 -0.113 0.000 0.889 243 V CB 0.624 32.425 31.823 -0.036 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 31.113 29.762 -0.350 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 -0.829 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 -0.666 176.696 177.584 -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 0.255 0.000 1.085 253 W CA -0.786 56.674 57.345 0.191 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 0.250 0.000 1.833 254 I CA -0.291 61.181 61.300 0.287 0.000 2.070 254 I CB -1.857 36.277 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 -0.024 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 -0.110 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 -1.377 175.853 177.300 -0.115 0.000 1.240 262 P CA -0.087 62.947 63.100 -0.110 0.000 0.791 262 P CB 0.390 32.093 31.700 0.006 0.000 0.978 263 Y N -0.462 119.885 120.300 0.078 0.000 2.376 263 Y HA 0.301 4.851 4.550 0.000 0.000 0.325 263 Y C 1.932 177.878 175.900 0.077 0.000 1.199 263 Y CA 0.323 58.474 58.100 0.084 0.000 1.206 263 Y CB 1.190 39.687 38.460 0.062 0.000 1.229 263 Y HN 0.415 nan 8.280 nan 0.000 0.480 264 T N -3.702 111.010 114.554 0.264 0.000 3.010 264 T HA 0.266 4.616 4.350 0.000 0.000 0.252 264 T C 0.266 175.045 174.700 0.131 0.000 0.963 264 T CA 0.209 62.405 62.100 0.160 0.000 0.952 264 T CB 0.181 69.121 68.868 0.120 0.000 1.182 264 T HN 0.398 nan 8.240 nan 0.000 0.495 265 S N -0.304 115.480 115.700 0.139 0.000 2.546 265 S HA 0.665 5.135 4.470 0.000 0.000 0.274 265 S C -1.106 173.526 174.600 0.053 0.000 1.121 265 S CA -0.872 57.380 58.200 0.087 0.000 0.887 265 S CB 1.243 64.497 63.200 0.089 0.000 1.094 265 S HN 0.403 nan 8.310 nan 0.000 0.474 266 I N 3.482 124.064 120.570 0.021 0.000 2.587 266 I HA 0.313 4.483 4.170 0.000 0.000 0.284 266 I C 1.475 177.585 176.117 -0.013 0.000 1.134 266 I CA 1.592 62.881 61.300 -0.020 0.000 1.410 266 I CB 0.494 38.486 38.000 -0.012 0.000 1.392 266 I HN 1.084 nan 8.210 nan 0.000 0.545 267 G N 5.066 113.842 108.800 -0.041 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 0.182 175.081 174.900 -0.001 0.000 0.979 267 G CA -0.202 44.873 45.100 -0.042 0.000 0.641 267 G HN 0.578 nan 8.290 nan 0.000 0.530 268 R N -0.229 120.303 120.500 0.053 0.000 2.854 268 R HA 0.715 5.055 4.340 0.000 0.000 0.271 268 R C 1.003 177.405 176.300 0.170 0.000 0.996 268 R CA -0.129 56.031 56.100 0.101 0.000 0.961 268 R CB 0.333 30.702 30.300 0.115 0.000 1.182 268 R HN 0.458 nan 8.270 nan 0.000 0.479 269 T N -2.529 112.152 114.554 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 3.122 121.945 118.700 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 0.199 0.000 1.248 270 N CA 0.240 53.369 53.050 0.132 0.000 0.845 270 N CB -0.004 38.522 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 -2.523 173.395 175.900 0.031 0.000 1.053 271 Y CA -2.950 55.165 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 0.081 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 0.076 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 0.038 0.000 0.991 275 T CA -0.552 61.590 62.100 0.070 0.000 0.950 275 T CB 1.094 70.033 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 0.191 177.476 177.300 -0.024 0.000 1.182 277 P CA 0.160 63.250 63.100 -0.017 0.000 0.761 277 P CB 0.581 32.274 31.700 -0.011 0.000 0.795 278 V N 4.030 123.920 119.914 -0.039 0.000 3.354 278 V HA 0.145 4.265 4.120 0.000 0.000 0.258 278 V C 0.627 176.699 176.094 -0.035 0.000 1.159 278 V CA 0.426 62.700 62.300 -0.044 0.000 1.125 278 V CB -0.341 31.440 31.823 -0.070 0.000 0.774 278 V HN 0.336 nan 8.190 nan 0.000 0.464 279 I N 2.059 122.610 120.570 -0.032 0.000 2.325 279 I HA 0.262 4.432 4.170 0.000 0.000 0.291 279 I C 0.417 176.523 176.117 -0.018 0.000 1.019 279 I CA -0.232 61.053 61.300 -0.025 0.000 1.302 279 I CB 0.905 38.890 38.000 -0.025 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 -0.038 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 -0.264 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