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 2rs3_1_1 DATA FIRST_RESID 17 DATA SEQUENCE TVASISSGPK HTQKVPILTA NETGATMPVL PSDSIETRTT YMHFNGSETD DATA SEQUENCE VECFLGRAAC VHVTEIQNKD ATGIDNHREA KLFNDWKINL SSLVQLRKKL DATA SEQUENCE ELFTYVRFDS EYTILATASQ PDSANYSSNL VVQAMYVPPG APNPKEWDDY DATA SEQUENCE TWQSASNPSV FFKVGDTSRF SVPYVGLASA YNCFYDGYSH DDAETQYGIT DATA SEQUENCE VLNHMGSMAF RIVNEHDEHK TLVKIRVYHR AKHVEAWIPR APRALPYTSI DATA SEQUENCE GRTNYPKNTE PVIKKRKGDI KSY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.805 174.700 0.175 0.000 1.109 17 T CA 0.000 62.136 62.100 0.061 0.000 1.349 17 T CB 0.000 68.892 68.868 0.040 0.000 0.612 18 V N 1.610 121.618 119.914 0.157 0.000 2.546 18 V HA 0.877 4.997 4.120 0.000 0.000 0.284 18 V C 0.995 177.098 176.094 0.014 0.000 1.050 18 V CA 0.517 62.880 62.300 0.105 0.000 0.981 18 V CB 1.052 32.890 31.823 0.025 0.000 0.990 18 V HN 1.114 nan 8.190 nan 0.000 0.474 19 A N 4.240 127.037 122.820 -0.038 0.000 2.030 19 A HA 0.423 4.743 4.320 0.000 0.000 0.215 19 A C 1.226 178.777 177.584 -0.054 0.000 1.164 19 A CA 0.872 52.889 52.037 -0.033 0.000 0.697 19 A CB -0.325 18.657 19.000 -0.030 0.000 0.827 19 A HN 1.798 nan 8.150 nan 0.000 0.457 20 S N -0.567 115.076 115.700 -0.096 0.000 2.533 20 S HA 0.622 5.092 4.470 0.000 0.000 0.271 20 S C -0.419 174.115 174.600 -0.109 0.000 1.143 20 S CA -0.573 57.577 58.200 -0.083 0.000 0.891 20 S CB 0.968 64.121 63.200 -0.077 0.000 1.105 20 S HN 0.796 nan 8.310 nan 0.000 0.468 21 I N -0.034 120.493 120.570 -0.072 0.000 3.062 21 I HA 0.674 4.844 4.170 0.000 0.000 0.318 21 I C 0.134 176.215 176.117 -0.061 0.000 1.026 21 I CA -0.751 60.508 61.300 -0.069 0.000 1.096 21 I CB 1.540 39.518 38.000 -0.036 0.000 1.348 21 I HN 0.618 nan 8.210 nan 0.000 0.543 22 S N 1.538 117.208 115.700 -0.051 0.000 2.523 22 S HA 0.376 4.846 4.470 0.000 0.000 0.275 22 S C -0.279 174.305 174.600 -0.026 0.000 1.281 22 S CA -0.277 57.899 58.200 -0.040 0.000 1.050 22 S CB 0.141 63.322 63.200 -0.031 0.000 0.937 22 S HN 0.755 nan 8.310 nan 0.000 0.492 23 S N 3.060 118.747 115.700 -0.022 0.000 2.546 23 S HA 0.839 5.309 4.470 0.000 0.000 0.274 23 S C -0.058 174.536 174.600 -0.010 0.000 1.121 23 S CA -0.253 57.939 58.200 -0.013 0.000 0.887 23 S CB 1.451 64.643 63.200 -0.014 0.000 1.094 23 S HN 0.811 nan 8.310 nan 0.000 0.474 24 G N 1.714 110.512 108.800 -0.004 0.000 3.119 24 G HA2 0.758 4.719 3.960 0.000 0.000 0.206 24 G HA3 0.758 4.719 3.960 0.000 0.000 0.206 24 G C -3.053 171.849 174.900 0.002 0.000 1.313 24 G CA -1.671 43.428 45.100 -0.002 0.000 1.010 24 G HN 0.621 nan 8.290 nan 0.000 0.578 25 P HA 0.265 nan 4.420 nan 0.000 0.268 25 P C -0.722 176.591 177.300 0.022 0.000 1.208 25 P CA 0.163 63.270 63.100 0.012 0.000 0.777 25 P CB 0.648 32.359 31.700 0.018 0.000 0.875 26 K N 0.789 121.206 120.400 0.029 0.000 2.427 26 K HA 0.389 4.709 4.320 0.000 0.000 0.252 26 K C -1.229 175.425 176.600 0.090 0.000 0.931 26 K CA -0.582 55.733 56.287 0.046 0.000 0.793 26 K CB 1.171 33.685 32.500 0.023 0.000 1.211 26 K HN 0.583 nan 8.250 nan 0.000 0.426 27 H N 2.274 121.343 119.070 -0.003 0.000 2.562 27 H HA 0.253 4.809 4.556 0.000 0.000 0.230 27 H C -1.250 174.077 175.328 -0.002 0.000 1.415 27 H CA -0.426 55.620 56.048 -0.002 0.000 1.454 27 H CB 0.496 30.256 29.762 -0.002 0.000 1.716 27 H HN 0.634 nan 8.280 nan 0.000 0.538 28 T N -0.294 114.370 114.554 0.185 0.000 2.919 28 T HA 0.113 4.463 4.350 0.000 0.000 0.282 28 T C 0.746 175.504 174.700 0.097 0.000 1.020 28 T CA -0.907 61.259 62.100 0.110 0.000 0.994 28 T CB 2.213 71.115 68.868 0.056 0.000 1.180 28 T HN 0.416 nan 8.240 nan 0.000 0.566 29 Q N -0.625 119.209 119.800 0.057 0.000 2.247 29 Q HA 0.289 4.629 4.340 0.000 0.000 0.211 29 Q C 0.088 176.104 176.000 0.027 0.000 0.861 29 Q CA 0.303 56.130 55.803 0.040 0.000 0.949 29 Q CB 0.335 29.089 28.738 0.025 0.000 1.115 29 Q HN 0.427 nan 8.270 nan 0.000 0.507 30 K N 0.566 120.983 120.400 0.027 0.000 2.414 30 K HA 0.325 4.645 4.320 0.000 0.000 0.251 30 K C -1.473 175.137 176.600 0.017 0.000 1.037 30 K CA -0.376 55.922 56.287 0.018 0.000 0.980 30 K CB 1.140 33.650 32.500 0.016 0.000 1.280 30 K HN -0.085 nan 8.250 nan 0.000 0.451 31 V N 6.605 126.527 119.914 0.013 0.000 2.288 31 V HA 0.157 4.277 4.120 0.000 0.000 0.266 31 V C -1.175 174.923 176.094 0.006 0.000 1.048 31 V CA -1.235 61.070 62.300 0.009 0.000 0.842 31 V CB 0.888 32.715 31.823 0.008 0.000 1.064 31 V HN 0.722 nan 8.190 nan 0.000 0.472 32 P HA -0.070 nan 4.420 nan 0.000 0.230 32 P C 1.163 178.464 177.300 0.001 0.000 1.158 32 P CA 0.875 63.977 63.100 0.003 0.000 0.769 32 P CB 0.318 32.020 31.700 0.002 0.000 0.807 33 I N -4.522 116.048 120.570 -0.000 0.000 3.793 33 I HA 0.208 4.379 4.170 0.000 0.000 0.315 33 I C 0.486 176.602 176.117 -0.001 0.000 1.275 33 I CA -0.092 61.207 61.300 -0.002 0.000 1.214 33 I CB -0.244 37.754 38.000 -0.004 0.000 1.018 33 I HN -0.263 nan 8.210 nan 0.000 0.439 34 L N 1.824 123.047 121.223 0.000 0.000 2.257 34 L HA 0.459 4.799 4.340 0.000 0.000 0.290 34 L C 0.170 177.040 176.870 0.001 0.000 1.044 34 L CA -0.029 54.812 54.840 0.000 0.000 0.810 34 L CB 1.500 43.559 42.059 0.001 0.000 1.193 34 L HN 0.204 nan 8.230 nan 0.000 0.425 35 T N 2.117 116.672 114.554 0.001 0.000 2.693 35 T HA 0.775 5.125 4.350 0.000 0.000 0.278 35 T C -1.299 173.402 174.700 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 70.706 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 54.018 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 0.003 0.000 1.007 38 E CA 0.937 57.339 56.400 0.002 0.000 0.849 38 E CB -1.172 28.529 29.700 0.002 0.000 0.774 38 E HN 0.538 nan 8.360 nan 0.000 0.506 39 T N -2.586 111.970 114.554 0.004 0.000 3.023 39 T HA 0.186 4.537 4.350 0.000 0.000 0.266 39 T C 1.671 176.375 174.700 0.007 0.000 1.093 39 T CA 1.061 63.164 62.100 0.006 0.000 1.129 39 T CB -0.101 68.771 68.868 0.006 0.000 0.899 39 T HN 0.334 nan 8.240 nan 0.000 0.491 40 G N 0.933 109.736 108.800 0.006 0.000 2.176 40 G HA2 0.054 4.014 3.960 0.000 0.000 0.232 40 G HA3 0.054 4.014 3.960 0.000 0.000 0.232 40 G C 0.211 175.115 174.900 0.007 0.000 0.986 40 G CA -0.094 45.010 45.100 0.006 0.000 0.643 40 G HN 1.142 nan 8.290 nan 0.000 0.522 41 A N -0.140 122.684 122.820 0.007 0.000 2.279 41 A HA 0.804 5.124 4.320 0.000 0.000 0.303 41 A C 0.392 177.979 177.584 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 19.852 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 0.006 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 53.649 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 -1.724 175.138 176.870 -0.013 0.000 1.012 46 L CA -1.783 53.051 54.840 -0.010 0.000 0.820 46 L CB 1.834 43.887 42.059 -0.010 0.000 1.334 46 L HN 0.312 nan 8.230 nan 0.000 0.427 47 P HA -0.177 nan 4.420 nan 0.000 0.217 47 P C 1.160 178.449 177.300 -0.018 0.000 1.151 47 P CA 1.344 64.432 63.100 -0.019 0.000 0.849 47 P CB 0.127 31.813 31.700 -0.024 0.000 0.787 48 S N -2.150 113.539 115.700 -0.019 0.000 2.786 48 S HA 0.005 4.475 4.470 0.000 0.000 0.223 48 S C 0.981 175.574 174.600 -0.012 0.000 0.956 48 S CA 0.348 58.538 58.200 -0.017 0.000 0.961 48 S CB -0.709 62.479 63.200 -0.020 0.000 0.784 48 S HN 0.108 nan 8.310 nan 0.000 0.519 49 D N 1.125 121.519 120.400 -0.010 0.000 2.423 49 D HA 0.117 4.757 4.640 0.000 0.000 0.208 49 D C 1.429 177.724 176.300 -0.007 0.000 1.068 49 D CA 0.874 54.870 54.000 -0.007 0.000 0.860 49 D CB 0.704 41.501 40.800 -0.005 0.000 0.992 49 D HN 0.636 nan 8.370 nan 0.000 0.504 50 S N -0.466 115.227 115.700 -0.010 0.000 2.744 50 S HA 0.211 4.681 4.470 0.000 0.000 0.265 50 S C 0.578 175.169 174.600 -0.014 0.000 1.065 50 S CA -0.569 57.624 58.200 -0.012 0.000 1.191 50 S CB 0.265 63.458 63.200 -0.011 0.000 1.150 50 S HN 0.248 nan 8.310 nan 0.000 0.646 51 I N -1.549 119.012 120.570 -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 -0.911 175.334 176.300 -0.093 0.000 0.996 54 R CA -0.820 55.247 56.100 -0.056 0.000 0.961 54 R CB 0.737 31.009 30.300 -0.048 0.000 1.182 54 R HN 0.539 nan 8.270 nan 0.000 0.479 55 T N 1.869 116.351 114.554 -0.120 0.000 2.919 55 T HA 0.299 4.649 4.350 0.000 0.000 0.302 55 T C -0.187 174.329 174.700 -0.307 0.000 1.031 55 T CA 0.131 62.094 62.100 -0.228 0.000 1.127 55 T CB 0.790 69.507 68.868 -0.251 0.000 0.952 55 T HN 0.748 nan 8.240 nan 0.000 0.540 56 T N 0.194 114.493 114.554 -0.426 0.000 2.923 56 T HA 0.607 4.957 4.350 0.000 0.000 0.311 56 T C -1.443 172.920 174.700 -0.561 0.000 1.183 56 T CA -0.921 60.945 62.100 -0.390 0.000 1.020 56 T CB 0.824 69.613 68.868 -0.132 0.000 1.165 56 T HN 0.370 nan 8.240 nan 0.000 0.482 57 Y N 1.220 121.479 120.300 -0.068 0.000 2.453 57 Y HA 0.537 5.087 4.550 0.000 0.000 0.326 57 Y C 1.856 177.570 175.900 -0.311 0.000 1.186 57 Y CA -1.737 56.209 58.100 -0.256 0.000 1.200 57 Y CB 1.173 39.361 38.460 -0.453 0.000 1.247 57 Y HN 0.491 nan 8.280 nan 0.000 0.482 58 M N 0.253 119.807 119.600 -0.077 0.000 2.193 58 M HA -0.121 4.359 4.480 0.000 0.000 0.265 58 M C 0.314 176.670 176.300 0.094 0.000 1.071 58 M CA 1.318 56.632 55.300 0.024 0.000 1.140 58 M CB -0.531 32.117 32.600 0.078 0.000 1.369 58 M HN 0.834 nan 8.290 nan 0.000 0.423 59 H N -1.873 117.304 119.070 0.178 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 57.257 56.048 0.162 0.000 1.146 59 H CB -2.370 27.477 29.762 0.142 0.000 1.330 59 H HN 0.385 nan 8.280 nan 0.000 0.379 60 F N -0.387 119.616 119.950 0.088 0.000 2.665 60 F HA 0.321 4.849 4.527 0.000 0.000 0.308 60 F C -0.053 175.768 175.800 0.034 0.000 1.112 60 F CA -0.616 57.423 58.000 0.064 0.000 0.972 60 F CB 1.104 40.144 39.000 0.066 0.000 1.295 60 F HN -0.138 nan 8.300 nan 0.000 0.440 61 N N 1.325 119.769 118.700 -0.425 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 -0.281 0.000 1.163 61 N CA 0.272 53.175 53.050 -0.244 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 -0.179 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 -0.257 0.000 2.370 63 S HA -0.108 4.362 4.470 0.000 0.000 0.226 63 S C 1.821 176.376 174.600 -0.075 0.000 1.033 63 S CA 1.763 59.873 58.200 -0.151 0.000 1.011 63 S CB -0.075 63.023 63.200 -0.169 0.000 0.852 63 S HN 0.769 nan 8.310 nan 0.000 0.457 64 E N 0.508 120.669 120.200 -0.065 0.000 2.437 64 E HA 0.008 4.359 4.350 0.000 0.000 0.189 64 E C 0.479 177.116 176.600 0.062 0.000 1.054 64 E CA 0.600 57.007 56.400 0.013 0.000 0.874 64 E CB 0.105 29.823 29.700 0.029 0.000 1.011 64 E HN 0.583 nan 8.360 nan 0.000 0.474 65 T N -2.707 111.869 114.554 0.037 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 0.011 0.000 0.990 65 T CA -0.581 61.535 62.100 0.027 0.000 0.897 65 T CB 0.247 69.125 68.868 0.018 0.000 1.111 65 T HN -0.009 nan 8.240 nan 0.000 0.529 66 D N 2.467 122.877 120.400 0.018 0.000 2.443 66 D HA 0.000 4.641 4.640 0.000 0.000 0.239 66 D C 1.878 178.205 176.300 0.045 0.000 1.136 66 D CA 0.230 54.235 54.000 0.008 0.000 0.879 66 D CB 1.964 42.760 40.800 -0.005 0.000 1.195 66 D HN 0.144 nan 8.370 nan 0.000 0.443 67 V N 1.863 121.788 119.914 0.018 0.000 2.720 67 V HA -0.187 3.933 4.120 0.000 0.000 0.256 67 V C 1.935 178.068 176.094 0.066 0.000 1.082 67 V CA 1.956 64.295 62.300 0.065 0.000 1.101 67 V CB -0.540 31.222 31.823 -0.101 0.000 0.693 67 V HN 0.595 nan 8.190 nan 0.000 0.479 68 E N -0.150 120.059 120.200 0.016 0.000 2.150 68 E HA -0.185 4.166 4.350 0.000 0.000 0.193 68 E C 2.060 178.671 176.600 0.018 0.000 0.985 68 E CA 1.751 58.153 56.400 0.004 0.000 0.814 68 E CB -0.583 29.117 29.700 -0.001 0.000 0.752 68 E HN 0.711 nan 8.360 nan 0.000 0.466 69 C N -0.556 118.775 119.300 0.051 0.000 2.486 69 C HA 0.024 4.484 4.460 0.000 0.000 0.279 69 C C 2.366 177.422 174.990 0.109 0.000 1.302 69 C CA 0.547 59.599 59.018 0.057 0.000 1.720 69 C CB -1.425 26.353 27.740 0.062 0.000 2.030 69 C HN 0.635 nan 8.230 nan 0.000 0.490 70 F N 1.336 121.288 119.950 0.003 0.000 2.134 70 F HA 0.049 4.576 4.527 0.000 0.000 0.299 70 F C 1.760 177.572 175.800 0.020 0.000 1.097 70 F CA 1.745 59.766 58.000 0.034 0.000 1.264 70 F CB -0.209 38.842 39.000 0.085 0.000 1.001 70 F HN 0.141 nan 8.300 nan 0.000 0.479 71 L N -0.873 120.347 121.223 -0.004 0.000 2.640 71 L HA 0.248 4.588 4.340 0.000 0.000 0.230 71 L C 1.957 178.722 176.870 -0.175 0.000 1.123 71 L CA 0.501 55.253 54.840 -0.146 0.000 0.900 71 L CB -0.501 41.503 42.059 -0.091 0.000 1.146 71 L HN 0.198 nan 8.230 nan 0.000 0.484 72 G N 1.137 109.865 108.800 -0.120 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 0.543 175.358 174.900 -0.142 0.000 1.222 72 G CA -0.388 44.626 45.100 -0.144 0.000 0.871 72 G HN 0.301 nan 8.290 nan 0.000 0.525 73 R N -0.770 119.647 120.500 -0.138 0.000 2.732 73 R HA 0.765 5.105 4.340 0.000 0.000 0.278 73 R C -0.227 175.999 176.300 -0.123 0.000 0.976 73 R CA -0.824 55.206 56.100 -0.117 0.000 0.963 73 R CB 1.270 31.517 30.300 -0.088 0.000 1.150 73 R HN -0.050 nan 8.270 nan 0.000 0.478 74 A N 1.295 124.049 122.820 -0.110 0.000 2.520 74 A HA 0.459 4.779 4.320 0.000 0.000 0.245 74 A C -0.120 177.476 177.584 0.020 0.000 1.072 74 A CA 0.113 52.110 52.037 -0.066 0.000 0.761 74 A CB 0.009 18.963 19.000 -0.077 0.000 1.004 74 A HN 0.850 nan 8.150 nan 0.000 0.499 75 A N 1.729 124.587 122.820 0.064 0.000 2.374 75 A HA 0.553 4.873 4.320 0.000 0.000 0.317 75 A C -0.063 177.573 177.584 0.086 0.000 1.094 75 A CA -0.360 51.721 52.037 0.073 0.000 0.765 75 A CB 0.841 19.840 19.000 -0.002 0.000 1.268 75 A HN 1.519 nan 8.150 nan 0.000 0.438 76 C N 2.681 121.985 119.300 0.006 0.000 2.629 76 C HA 0.423 4.883 4.460 0.000 0.000 0.410 76 C C 1.514 176.374 174.990 -0.218 0.000 1.339 76 C CA 0.457 59.256 59.018 -0.364 0.000 1.810 76 C CB -0.954 26.564 27.740 -0.370 0.000 2.549 76 C HN 1.199 nan 8.230 nan 0.000 0.589 77 V N 2.522 122.303 119.914 -0.222 0.000 3.605 77 V HA 0.403 4.523 4.120 0.000 0.000 0.284 77 V C 0.067 176.131 176.094 -0.051 0.000 1.386 77 V CA 0.592 62.860 62.300 -0.053 0.000 1.053 77 V CB -0.981 30.890 31.823 0.080 0.000 0.857 77 V HN 0.967 nan 8.190 nan 0.000 0.436 78 H N -0.840 117.998 119.070 -0.386 0.000 3.153 78 H HA 0.653 5.209 4.556 0.000 0.000 0.323 78 H C -2.006 173.036 175.328 -0.476 0.000 1.096 78 H CA -0.270 55.469 56.048 -0.514 0.000 1.385 78 H CB 1.892 30.972 29.762 -1.137 0.000 2.027 78 H HN -0.001 nan 8.280 nan 0.000 0.499 79 V N 4.752 124.165 119.914 -0.835 0.000 2.444 79 V HA 0.582 4.702 4.120 0.000 0.000 0.294 79 V C 0.208 175.806 176.094 -0.828 0.000 1.022 79 V CA -0.339 61.559 62.300 -0.670 0.000 0.850 79 V CB 1.443 33.039 31.823 -0.379 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 -0.688 0.000 2.773 80 T HA 0.755 5.105 4.350 0.000 0.000 0.278 80 T C -1.339 173.198 174.700 -0.272 0.000 1.011 80 T CA -0.456 61.385 62.100 -0.432 0.000 1.014 80 T CB 2.018 70.736 68.868 -0.251 0.000 1.293 80 T HN 0.968 nan 8.240 nan 0.000 0.554 81 E N 1.020 121.129 120.200 -0.151 0.000 2.363 81 E HA 0.564 4.914 4.350 0.000 0.000 0.281 81 E C -1.478 175.093 176.600 -0.048 0.000 0.953 81 E CA -0.866 55.467 56.400 -0.113 0.000 0.778 81 E CB 1.519 31.160 29.700 -0.099 0.000 1.220 81 E HN 0.761 nan 8.360 nan 0.000 0.431 82 I N -0.495 120.051 120.570 -0.040 0.000 2.934 82 I HA 0.542 4.712 4.170 0.000 0.000 0.306 82 I C -1.035 175.058 176.117 -0.040 0.000 1.110 82 I CA -0.990 60.307 61.300 -0.006 0.000 1.019 82 I CB 2.175 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 2.448 122.214 119.800 -0.058 0.000 2.433 83 Q HA 0.489 4.829 4.340 0.000 0.000 0.279 83 Q C -1.543 174.375 176.000 -0.137 0.000 1.105 83 Q CA -0.947 54.806 55.803 -0.085 0.000 0.815 83 Q CB 2.334 31.022 28.738 -0.083 0.000 1.403 83 Q HN 0.663 nan 8.270 nan 0.000 0.435 84 N N 1.502 120.119 118.700 -0.138 0.000 2.437 84 N HA 0.300 5.040 4.740 0.000 0.000 0.259 84 N C -1.651 173.748 175.510 -0.186 0.000 0.983 84 N CA -0.260 52.668 53.050 -0.203 0.000 0.937 84 N CB 0.803 39.193 38.487 -0.161 0.000 1.122 84 N HN 0.690 nan 8.380 nan 0.000 0.499 85 K N 0.983 121.235 120.400 -0.247 0.000 2.578 85 K HA 0.281 4.601 4.320 0.000 0.000 0.287 85 K C -1.509 174.912 176.600 -0.300 0.000 1.010 85 K CA -0.924 55.235 56.287 -0.213 0.000 0.889 85 K CB 0.523 32.913 32.500 -0.184 0.000 1.514 85 K HN 0.182 nan 8.250 nan 0.000 0.424 86 D N 0.754 120.903 120.400 -0.418 0.000 2.434 86 D HA 0.132 4.772 4.640 0.000 0.000 0.252 86 D C 0.492 176.588 176.300 -0.340 0.000 1.185 86 D CA 0.188 53.806 54.000 -0.637 0.000 0.886 86 D CB 1.349 41.599 40.800 -0.917 0.000 1.148 86 D HN 0.615 nan 8.370 nan 0.000 0.483 87 A N 3.514 126.180 122.820 -0.256 0.000 2.251 87 A HA 0.051 4.371 4.320 0.000 0.000 0.209 87 A C 1.165 178.722 177.584 -0.045 0.000 1.187 87 A CA -0.054 51.868 52.037 -0.191 0.000 0.823 87 A CB -0.227 18.644 19.000 -0.215 0.000 0.846 87 A HN 0.543 nan 8.150 nan 0.000 0.486 88 T N 1.000 115.519 114.554 -0.058 0.000 2.822 88 T HA 0.344 4.695 4.350 0.000 0.000 0.288 88 T C 1.344 176.042 174.700 -0.002 0.000 0.991 88 T CA 1.440 63.537 62.100 -0.004 0.000 1.176 88 T CB 0.047 68.899 68.868 -0.028 0.000 0.951 88 T HN 1.374 nan 8.240 nan 0.000 0.526 89 G N 3.341 112.168 108.800 0.045 0.000 2.179 89 G HA2 -0.208 3.752 3.960 0.000 0.000 0.257 89 G HA3 -0.208 3.752 3.960 0.000 0.000 0.257 89 G C -0.015 174.919 174.900 0.057 0.000 1.010 89 G CA -0.426 44.702 45.100 0.046 0.000 0.736 89 G HN 0.625 nan 8.290 nan 0.000 0.513 90 I N 0.423 121.050 120.570 0.096 0.000 2.336 90 I HA 0.400 4.570 4.170 0.000 0.000 0.292 90 I C 0.548 176.781 176.117 0.194 0.000 0.991 90 I CA -1.816 59.551 61.300 0.111 0.000 1.227 90 I CB 1.435 39.472 38.000 0.060 0.000 1.366 90 I HN -0.100 nan 8.210 nan 0.000 0.466 91 D N 3.286 123.768 120.400 0.136 0.000 2.349 91 D HA 0.032 4.672 4.640 0.000 0.000 0.215 91 D C 0.541 176.928 176.300 0.145 0.000 1.016 91 D CA 0.834 54.910 54.000 0.127 0.000 0.870 91 D CB 0.196 41.042 40.800 0.077 0.000 0.917 91 D HN 0.617 nan 8.370 nan 0.000 0.524 92 N N -0.247 118.571 118.700 0.197 0.000 2.701 92 N HA 0.027 4.767 4.740 0.000 0.000 0.258 92 N C 0.321 175.976 175.510 0.241 0.000 1.262 92 N CA -0.241 52.914 53.050 0.174 0.000 0.780 92 N CB 0.367 38.908 38.487 0.091 0.000 1.380 92 N HN 0.007 nan 8.380 nan 0.000 0.548 93 H N 0.747 119.912 119.070 0.158 0.000 2.352 93 H HA -0.175 4.381 4.556 0.000 0.000 0.299 93 H C 2.013 177.280 175.328 -0.101 0.000 1.097 93 H CA 1.247 57.408 56.048 0.188 0.000 1.311 93 H CB 0.469 30.556 29.762 0.541 0.000 1.377 93 H HN 0.430 nan 8.280 nan 0.000 0.504 94 R N 1.692 122.147 120.500 -0.074 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 -0.271 0.000 1.131 94 R CA 1.646 57.387 56.100 -0.599 0.000 0.960 94 R CB -0.322 29.784 30.300 -0.323 0.000 0.856 94 R HN 0.353 nan 8.270 nan 0.000 0.436 95 E N -0.849 119.299 120.200 -0.087 0.000 2.268 95 E HA -0.045 4.305 4.350 0.000 0.000 0.195 95 E C 1.008 177.581 176.600 -0.045 0.000 0.995 95 E CA 0.875 57.248 56.400 -0.046 0.000 0.836 95 E CB 0.021 29.719 29.700 -0.004 0.000 0.763 95 E HN 0.504 nan 8.360 nan 0.000 0.491 96 A N 0.899 123.695 122.820 -0.040 0.000 2.278 96 A HA -0.005 4.315 4.320 0.000 0.000 0.212 96 A C 0.183 177.723 177.584 -0.073 0.000 1.213 96 A CA -0.029 51.980 52.037 -0.047 0.000 0.840 96 A CB 0.034 19.009 19.000 -0.041 0.000 0.866 96 A HN 0.067 nan 8.150 nan 0.000 0.489 97 K N -0.840 119.501 120.400 -0.098 0.000 3.071 97 K HA -0.195 4.125 4.320 0.000 0.000 0.265 97 K C 0.413 176.977 176.600 -0.059 0.000 1.060 97 K CA 0.783 57.015 56.287 -0.091 0.000 0.767 97 K CB -2.630 29.837 32.500 -0.055 0.000 1.241 97 K HN 0.562 nan 8.250 nan 0.000 0.486 98 L N -0.396 120.796 121.223 -0.051 0.000 2.622 98 L HA 0.043 4.383 4.340 0.000 0.000 0.233 98 L C 0.799 177.848 176.870 0.300 0.000 1.156 98 L CA 0.820 55.676 54.840 0.028 0.000 0.866 98 L CB -0.217 41.844 42.059 0.003 0.000 0.980 98 L HN 0.421 nan 8.230 nan 0.000 0.448 99 F N -3.438 116.608 119.950 0.159 0.000 3.008 99 F HA 0.314 4.841 4.527 0.000 0.000 0.335 99 F C -1.572 174.392 175.800 0.274 0.000 1.116 99 F CA -1.261 56.885 58.000 0.243 0.000 0.877 99 F CB 0.562 39.775 39.000 0.355 0.000 1.420 99 F HN -0.247 nan 8.300 nan 0.000 0.450 100 N N -0.168 118.830 118.700 0.497 0.000 3.020 100 N HA 0.523 5.263 4.740 0.000 0.000 0.248 100 N C -2.595 173.260 175.510 0.575 0.000 1.480 100 N CA -0.523 52.715 53.050 0.313 0.000 0.874 100 N CB 2.560 41.191 38.487 0.241 0.000 1.433 100 N HN 0.830 nan 8.380 nan 0.000 0.530 101 D N -0.673 119.989 120.400 0.436 0.000 2.581 101 D HA 0.309 4.949 4.640 0.000 0.000 0.232 101 D C -1.478 175.073 176.300 0.418 0.000 1.143 101 D CA -0.346 53.882 54.000 0.380 0.000 0.881 101 D CB 1.389 42.342 40.800 0.254 0.000 1.500 101 D HN 0.445 nan 8.370 nan 0.000 0.458 102 W N 1.941 123.314 121.300 0.121 0.000 2.463 102 W HA 0.317 4.977 4.660 0.000 0.000 0.316 102 W C -0.455 176.026 176.519 -0.064 0.000 1.004 102 W CA -1.086 56.268 57.345 0.016 0.000 1.309 102 W CB 1.347 30.782 29.460 -0.041 0.000 1.288 102 W HN 0.180 nan 8.180 nan 0.000 0.423 103 K N 8.307 128.626 120.400 -0.136 0.000 2.034 103 K HA 0.060 4.380 4.320 0.000 0.000 0.225 103 K C 0.370 176.590 176.600 -0.632 0.000 1.190 103 K CA 0.026 56.140 56.287 -0.289 0.000 1.152 103 K CB -0.821 31.588 32.500 -0.152 0.000 1.300 103 K HN 0.732 nan 8.250 nan 0.000 0.268 104 I N 3.411 123.404 120.570 -0.962 0.000 3.156 104 I HA -0.337 3.833 4.170 0.000 0.000 0.327 104 I C 0.845 176.450 176.117 -0.853 0.000 1.194 104 I CA 0.990 61.386 61.300 -1.507 0.000 1.473 104 I CB -0.205 37.197 38.000 -0.997 0.000 1.294 104 I HN 0.739 nan 8.210 nan 0.000 0.548 105 N N 4.102 122.365 118.700 -0.729 0.000 3.836 105 N HA 0.225 4.965 4.740 0.000 0.000 0.229 105 N C -0.967 174.504 175.510 -0.066 0.000 1.375 105 N CA -0.693 52.183 53.050 -0.290 0.000 0.838 105 N CB 0.566 38.922 38.487 -0.219 0.000 1.447 105 N HN 0.292 nan 8.380 nan 0.000 0.458 106 L N -0.016 121.167 121.223 -0.067 0.000 2.854 106 L HA 0.365 4.705 4.340 0.000 0.000 0.249 106 L C 1.521 178.360 176.870 -0.051 0.000 1.091 106 L CA 1.189 56.009 54.840 -0.033 0.000 0.935 106 L CB -0.176 41.802 42.059 -0.134 0.000 1.367 106 L HN 0.779 nan 8.230 nan 0.000 0.524 107 S N -1.997 113.646 115.700 -0.096 0.000 2.660 107 S HA -0.031 4.439 4.470 0.000 0.000 0.223 107 S C 1.874 176.389 174.600 -0.142 0.000 0.963 107 S CA 0.774 58.877 58.200 -0.162 0.000 0.932 107 S CB -0.261 62.819 63.200 -0.200 0.000 0.775 107 S HN 0.318 nan 8.310 nan 0.000 0.531 108 S N 1.804 117.484 115.700 -0.034 0.000 2.436 108 S HA 0.094 4.564 4.470 0.000 0.000 0.208 108 S C 0.591 175.175 174.600 -0.026 0.000 1.063 108 S CA 0.330 58.539 58.200 0.014 0.000 1.120 108 S CB -0.698 62.586 63.200 0.140 0.000 1.053 108 S HN 0.540 nan 8.310 nan 0.000 0.407 109 L N 2.189 123.414 121.223 0.003 0.000 2.455 109 L HA 0.107 4.447 4.340 0.000 0.000 0.272 109 L C 1.298 178.131 176.870 -0.063 0.000 1.174 109 L CA -0.356 54.468 54.840 -0.026 0.000 0.869 109 L CB 0.915 42.955 42.059 -0.031 0.000 1.130 109 L HN 0.400 nan 8.230 nan 0.000 0.474 110 V N -0.246 119.635 119.914 -0.055 0.000 2.685 110 V HA -0.074 4.046 4.120 0.000 0.000 0.244 110 V C 1.906 178.001 176.094 0.000 0.000 1.054 110 V CA 0.457 62.716 62.300 -0.069 0.000 1.076 110 V CB -0.748 31.102 31.823 0.044 0.000 0.725 110 V HN 0.895 nan 8.190 nan 0.000 0.467 111 Q N 0.270 120.080 119.800 0.015 0.000 2.028 111 Q HA -0.319 4.021 4.340 0.000 0.000 0.213 111 Q C 2.300 178.294 176.000 -0.009 0.000 1.017 111 Q CA 2.820 58.632 55.803 0.016 0.000 0.875 111 Q CB -0.531 28.208 28.738 0.002 0.000 0.962 111 Q HN 0.643 nan 8.270 nan 0.000 0.413 112 L N 0.739 121.939 121.223 -0.037 0.000 2.079 112 L HA -0.212 4.128 4.340 0.000 0.000 0.210 112 L C 2.423 179.270 176.870 -0.039 0.000 1.081 112 L CA 1.816 56.621 54.840 -0.059 0.000 0.752 112 L CB -0.404 41.617 42.059 -0.064 0.000 0.896 112 L HN 0.112 nan 8.230 nan 0.000 0.433 113 R N -0.072 120.396 120.500 -0.053 0.000 2.083 113 R HA -0.258 4.082 4.340 0.000 0.000 0.237 113 R C 2.482 178.808 176.300 0.043 0.000 1.137 113 R CA 2.129 58.183 56.100 -0.077 0.000 0.951 113 R CB -0.336 29.799 30.300 -0.274 0.000 0.851 113 R HN 0.465 nan 8.270 nan 0.000 0.434 114 K N 0.597 121.075 120.400 0.129 0.000 2.057 114 K HA -0.168 4.152 4.320 0.000 0.000 0.207 114 K C 1.892 178.578 176.600 0.144 0.000 1.049 114 K CA 1.588 58.004 56.287 0.215 0.000 0.931 114 K CB 0.041 32.668 32.500 0.212 0.000 0.714 114 K HN 0.126 nan 8.250 nan 0.000 0.440 115 K N 0.550 121.002 120.400 0.087 0.000 2.009 115 K HA -0.145 4.175 4.320 0.000 0.000 0.210 115 K C 2.198 178.901 176.600 0.171 0.000 1.049 115 K CA 1.640 57.974 56.287 0.078 0.000 0.929 115 K CB -0.230 32.150 32.500 -0.201 0.000 0.714 115 K HN 0.190 nan 8.250 nan 0.000 0.440 116 L N 1.062 122.379 121.223 0.156 0.000 2.141 116 L HA -0.152 4.188 4.340 0.000 0.000 0.209 116 L C 1.532 178.568 176.870 0.277 0.000 1.094 116 L CA 1.186 56.192 54.840 0.277 0.000 0.763 116 L CB -0.215 41.973 42.059 0.214 0.000 0.908 116 L HN 0.182 nan 8.230 nan 0.000 0.437 117 E N -0.186 120.134 120.200 0.200 0.000 2.403 117 E HA -0.057 4.293 4.350 0.000 0.000 0.187 117 E C 1.408 178.110 176.600 0.169 0.000 1.073 117 E CA -0.173 56.406 56.400 0.298 0.000 0.888 117 E CB 0.234 30.161 29.700 0.379 0.000 1.035 117 E HN 0.239 nan 8.360 nan 0.000 0.471 118 L N -0.087 121.081 121.223 -0.091 0.000 2.492 118 L HA 0.115 4.455 4.340 0.000 0.000 0.223 118 L C -0.099 176.365 176.870 -0.678 0.000 1.132 118 L CA 1.099 55.678 54.840 -0.434 0.000 0.850 118 L CB 0.033 41.745 42.059 -0.578 0.000 0.966 118 L HN -0.026 nan 8.230 nan 0.000 0.454 119 F N -2.744 117.323 119.950 0.197 0.000 2.561 119 F HA 0.337 4.864 4.527 0.000 0.000 0.321 119 F C 1.558 177.476 175.800 0.197 0.000 1.065 119 F CA -0.730 57.379 58.000 0.182 0.000 0.934 119 F CB 1.209 40.338 39.000 0.214 0.000 1.215 119 F HN -0.428 nan 8.300 nan 0.000 0.471 120 T N -0.725 113.995 114.554 0.277 0.000 2.901 120 T HA 0.042 4.392 4.350 0.000 0.000 0.252 120 T C -0.617 174.034 174.700 -0.081 0.000 1.035 120 T CA 1.055 63.165 62.100 0.016 0.000 1.142 120 T CB -0.102 68.554 68.868 -0.354 0.000 0.869 120 T HN 0.273 nan 8.240 nan 0.000 0.442 121 Y N -0.060 120.499 120.300 0.432 0.000 2.446 121 Y HA 0.729 5.279 4.550 0.000 0.000 0.345 121 Y C -0.341 175.868 175.900 0.515 0.000 0.984 121 Y CA -1.558 56.782 58.100 0.399 0.000 1.058 121 Y CB 1.530 40.162 38.460 0.287 0.000 1.220 121 Y HN -0.201 nan 8.280 nan 0.000 0.455 122 V N 3.462 123.726 119.914 0.582 0.000 2.888 122 V HA 0.621 4.741 4.120 0.000 0.000 0.309 122 V C -1.267 174.972 176.094 0.241 0.000 1.114 122 V CA -0.891 61.665 62.300 0.427 0.000 0.940 122 V CB 2.594 34.708 31.823 0.484 0.000 1.021 122 V HN 0.815 nan 8.190 nan 0.000 0.426 123 R N 4.632 125.177 120.500 0.074 0.000 2.574 123 R HA 0.751 5.091 4.340 0.000 0.000 0.288 123 R C -2.031 174.164 176.300 -0.175 0.000 1.004 123 R CA -0.293 55.587 56.100 -0.366 0.000 0.895 123 R CB 1.895 31.980 30.300 -0.358 0.000 1.191 123 R HN 0.674 nan 8.270 nan 0.000 0.444 124 F N -0.294 119.657 119.950 0.002 0.000 2.770 124 F HA 0.436 4.963 4.527 0.000 0.000 0.313 124 F C -1.482 174.455 175.800 0.227 0.000 1.154 124 F CA -1.434 56.636 58.000 0.117 0.000 0.923 124 F CB 0.677 39.761 39.000 0.140 0.000 1.301 124 F HN 0.234 nan 8.300 nan 0.000 0.449 125 D N 1.042 121.714 120.400 0.453 0.000 2.312 125 D HA 0.508 5.148 4.640 0.000 0.000 0.248 125 D C -0.734 175.764 176.300 0.331 0.000 1.086 125 D CA -0.106 54.113 54.000 0.366 0.000 0.948 125 D CB 1.937 42.883 40.800 0.243 0.000 1.162 125 D HN 0.554 nan 8.370 nan 0.000 0.446 126 S N 0.249 116.117 115.700 0.280 0.000 2.501 126 S HA 0.279 4.749 4.470 0.000 0.000 0.301 126 S C -0.230 174.300 174.600 -0.117 0.000 1.096 126 S CA -0.840 57.374 58.200 0.023 0.000 1.063 126 S CB 2.105 65.486 63.200 0.302 0.000 1.042 126 S HN 0.409 nan 8.310 nan 0.000 0.494 127 E N 2.237 122.195 120.200 -0.402 0.000 2.129 127 E HA 0.299 4.649 4.350 0.000 0.000 0.268 127 E C -1.640 174.691 176.600 -0.448 0.000 0.900 127 E CA -0.464 55.760 56.400 -0.293 0.000 0.755 127 E CB 0.705 30.247 29.700 -0.263 0.000 1.117 127 E HN 0.597 nan 8.360 nan 0.000 0.410 128 Y N 2.153 122.199 120.300 -0.423 0.000 2.323 128 Y HA 0.255 4.805 4.550 0.000 0.000 0.331 128 Y C 0.269 175.902 175.900 -0.445 0.000 1.092 128 Y CA -0.061 57.790 58.100 -0.415 0.000 1.150 128 Y CB 2.037 40.130 38.460 -0.611 0.000 1.200 128 Y HN 0.342 nan 8.280 nan 0.000 0.472 129 T N 5.298 119.812 114.554 -0.068 0.000 2.829 129 T HA 0.583 4.933 4.350 0.000 0.000 0.280 129 T C -0.542 174.205 174.700 0.079 0.000 0.999 129 T CA -0.624 61.434 62.100 -0.070 0.000 0.983 129 T CB 0.680 69.495 68.868 -0.089 0.000 0.968 129 T HN 0.355 nan 8.240 nan 0.000 0.446 130 I N 3.899 124.454 120.570 -0.024 0.000 2.411 130 I HA 0.361 4.531 4.170 0.000 0.000 0.284 130 I C -0.868 175.261 176.117 0.019 0.000 1.012 130 I CA -0.965 60.363 61.300 0.047 0.000 1.119 130 I CB 1.543 39.567 38.000 0.040 0.000 1.261 130 I HN 0.332 nan 8.210 nan 0.000 0.448 131 L N 7.034 128.354 121.223 0.162 0.000 2.307 131 L HA 0.835 5.175 4.340 0.000 0.000 0.282 131 L C -0.299 176.687 176.870 0.193 0.000 1.051 131 L CA 0.001 54.937 54.840 0.160 0.000 0.804 131 L CB 1.419 43.574 42.059 0.160 0.000 1.197 131 L HN 0.661 nan 8.230 nan 0.000 0.431 132 A N 3.130 126.096 122.820 0.244 0.000 2.335 132 A HA 0.771 5.091 4.320 0.000 0.000 0.304 132 A C -0.426 177.212 177.584 0.091 0.000 1.118 132 A CA -0.109 52.027 52.037 0.165 0.000 0.757 132 A CB 0.841 19.988 19.000 0.244 0.000 1.188 132 A HN 0.812 nan 8.150 nan 0.000 0.460 133 T N -0.416 114.160 114.554 0.036 0.000 2.908 133 T HA 0.857 5.207 4.350 0.000 0.000 0.290 133 T C -0.091 174.609 174.700 0.000 0.000 1.034 133 T CA -0.194 61.920 62.100 0.022 0.000 1.010 133 T CB 1.865 70.743 68.868 0.017 0.000 1.068 133 T HN 1.551 nan 8.240 nan 0.000 0.481 134 A N 0.973 123.793 122.820 0.001 0.000 2.337 134 A HA 0.862 5.182 4.320 0.000 0.000 0.331 134 A C -0.055 177.520 177.584 -0.015 0.000 1.137 134 A CA -0.832 51.199 52.037 -0.009 0.000 0.807 134 A CB 1.597 20.598 19.000 0.001 0.000 1.250 134 A HN 0.913 nan 8.150 nan 0.000 0.468 135 S N -0.306 115.380 115.700 -0.023 0.000 2.526 135 S HA 0.588 5.058 4.470 0.000 0.000 0.293 135 S C -0.954 173.622 174.600 -0.040 0.000 1.092 135 S CA -0.345 57.836 58.200 -0.032 0.000 0.980 135 S CB 1.420 64.599 63.200 -0.035 0.000 1.048 135 S HN 0.649 nan 8.310 nan 0.000 0.483 136 Q N 3.124 122.889 119.800 -0.058 0.000 3.122 136 Q HA 0.329 4.669 4.340 0.000 0.000 0.282 136 Q C -1.727 174.224 176.000 -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 31.996 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 -0.058 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 -0.080 0.000 4.488 139 S HA 0.094 4.564 4.470 0.000 0.000 0.231 139 S C -0.328 174.188 174.600 -0.139 0.000 0.639 139 S CA 0.599 58.744 58.200 -0.091 0.000 1.265 139 S CB -0.944 62.222 63.200 -0.056 0.000 2.200 139 S HN 0.879 nan 8.310 nan 0.000 0.336 140 A N 4.937 127.622 122.820 -0.225 0.000 2.454 140 A HA 0.737 5.058 4.320 0.000 0.000 0.302 140 A C 0.738 178.137 177.584 -0.308 0.000 1.079 140 A CA -0.752 51.036 52.037 -0.414 0.000 0.731 140 A CB 0.936 19.356 19.000 -0.966 0.000 1.299 140 A HN 0.640 nan 8.150 nan 0.000 0.413 141 N N -0.588 117.933 118.700 -0.298 0.000 2.331 141 N HA 0.083 4.823 4.740 0.000 0.000 0.180 141 N C -0.180 175.336 175.510 0.010 0.000 1.019 141 N CA 1.871 54.864 53.050 -0.094 0.000 0.881 141 N CB -0.287 38.230 38.487 0.050 0.000 0.972 141 N HN 0.739 nan 8.380 nan 0.000 0.435 142 Y N -3.716 116.535 120.300 -0.083 0.000 2.764 142 Y HA 0.529 5.079 4.550 0.000 0.000 0.331 142 Y C -0.762 175.067 175.900 -0.118 0.000 1.280 142 Y CA -1.516 56.548 58.100 -0.061 0.000 1.065 142 Y CB 0.557 39.027 38.460 0.016 0.000 1.319 142 Y HN -0.334 nan 8.280 nan 0.000 0.453 143 S N 1.674 117.550 115.700 0.292 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 0.370 0.000 1.118 143 S CA -0.428 57.891 58.200 0.198 0.000 1.083 143 S CB -0.325 62.932 63.200 0.094 0.000 0.971 143 S HN 0.788 nan 8.310 nan 0.000 0.478 144 S N 4.495 120.430 115.700 0.392 0.000 2.669 144 S HA 0.437 4.908 4.470 0.000 0.000 0.270 144 S C -0.411 174.279 174.600 0.150 0.000 1.225 144 S CA -1.090 57.320 58.200 0.350 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 0.022 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 0.011 0.000 2.334 146 L HA 0.474 4.814 4.340 0.000 0.000 0.277 146 L C 0.077 176.924 176.870 -0.038 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 3.556 123.449 119.914 -0.035 0.000 2.370 147 V HA 0.307 4.427 4.120 0.000 0.000 0.283 147 V C 0.283 176.313 176.094 -0.107 0.000 1.023 147 V CA -0.595 61.676 62.300 -0.049 0.000 0.857 147 V CB 1.972 33.823 31.823 0.046 0.000 0.985 147 V HN 0.431 nan 8.190 nan 0.000 0.443 148 V N 4.754 124.476 119.914 -0.321 0.000 2.785 148 V HA 0.394 4.514 4.120 0.000 0.000 0.300 148 V C 0.060 176.041 176.094 -0.189 0.000 1.062 148 V CA -0.355 61.752 62.300 -0.320 0.000 1.029 148 V CB 1.581 32.990 31.823 -0.690 0.000 1.024 148 V HN 0.989 nan 8.190 nan 0.000 0.477 149 Q N 2.723 122.468 119.800 -0.093 0.000 2.397 149 Q HA 0.671 5.011 4.340 0.000 0.000 0.260 149 Q C -0.887 175.116 176.000 0.005 0.000 1.002 149 Q CA -0.508 55.145 55.803 -0.249 0.000 0.716 149 Q CB 1.451 29.957 28.738 -0.387 0.000 1.258 149 Q HN 0.906 nan 8.270 nan 0.000 0.477 150 A N 4.838 127.736 122.820 0.130 0.000 2.301 150 A HA 0.808 5.128 4.320 0.000 0.000 0.312 150 A C -0.405 177.172 177.584 -0.012 0.000 1.182 150 A CA -0.664 51.464 52.037 0.151 0.000 0.826 150 A CB 0.600 19.826 19.000 0.377 0.000 1.134 150 A HN 0.907 nan 8.150 nan 0.000 0.501 151 M N 1.620 121.188 119.600 -0.053 0.000 2.575 151 M HA 0.511 4.991 4.480 0.000 0.000 0.284 151 M C -1.359 174.895 176.300 -0.076 0.000 1.253 151 M CA -0.559 54.692 55.300 -0.081 0.000 0.861 151 M CB 1.798 34.357 32.600 -0.069 0.000 1.733 151 M HN 0.622 nan 8.290 nan 0.000 0.462 152 Y N 2.391 122.557 120.300 -0.224 0.000 2.535 152 Y HA 0.568 5.118 4.550 0.000 0.000 0.349 152 Y C -0.873 174.900 175.900 -0.211 0.000 0.992 152 Y CA -1.069 56.901 58.100 -0.216 0.000 1.248 152 Y CB 0.966 39.309 38.460 -0.196 0.000 1.124 152 Y HN 0.567 nan 8.280 nan 0.000 0.520 153 V N 9.167 128.903 119.914 -0.296 0.000 2.112 153 V HA 0.146 4.266 4.120 0.000 0.000 0.271 153 V C -1.927 173.798 176.094 -0.615 0.000 1.465 153 V CA -1.696 60.332 62.300 -0.453 0.000 1.419 153 V CB -1.148 30.485 31.823 -0.317 0.000 1.409 153 V HN 0.696 nan 8.190 nan 0.000 0.495 154 P HA 0.088 nan 4.420 nan 0.000 0.271 154 P C -2.759 174.302 177.300 -0.397 0.000 1.228 154 P CA -0.916 61.686 63.100 -0.830 0.000 0.797 154 P CB -0.284 30.917 31.700 -0.831 0.000 0.914 155 P HA 0.318 nan 4.420 nan 0.000 0.295 155 P C 0.589 177.829 177.300 -0.099 0.000 1.354 155 P CA 0.239 63.264 63.100 -0.125 0.000 0.814 155 P CB 0.651 32.335 31.700 -0.027 0.000 0.935 156 G N 2.415 111.153 108.800 -0.104 0.000 2.705 156 G HA2 -0.007 3.953 3.960 0.000 0.000 0.193 156 G HA3 -0.007 3.953 3.960 0.000 0.000 0.193 156 G C 0.274 175.114 174.900 -0.101 0.000 1.015 156 G CA 0.073 45.122 45.100 -0.084 0.000 0.743 156 G HN 0.754 nan 8.290 nan 0.000 0.476 157 A N 1.891 124.624 122.820 -0.144 0.000 2.366 157 A HA 0.700 5.020 4.320 0.000 0.000 0.249 157 A C -1.347 176.148 177.584 -0.149 0.000 1.084 157 A CA -0.304 51.639 52.037 -0.157 0.000 0.794 157 A CB 0.032 18.896 19.000 -0.226 0.000 1.034 157 A HN 0.306 nan 8.150 nan 0.000 0.491 158 P HA 0.226 nan 4.420 nan 0.000 0.276 158 P C -0.929 176.253 177.300 -0.197 0.000 1.244 158 P CA -0.531 62.496 63.100 -0.121 0.000 0.801 158 P CB 0.595 32.263 31.700 -0.054 0.000 1.006 159 N N 1.423 120.024 118.700 -0.165 0.000 2.479 159 N HA 0.299 5.039 4.740 0.000 0.000 0.285 159 N C -2.062 173.283 175.510 -0.276 0.000 1.075 159 N CA -1.358 51.576 53.050 -0.193 0.000 0.967 159 N CB 0.293 38.729 38.487 -0.084 0.000 1.137 159 N HN 0.365 nan 8.380 nan 0.000 0.472 160 P HA 0.069 nan 4.420 nan 0.000 0.272 160 P C -0.218 176.943 177.300 -0.231 0.000 1.254 160 P CA 0.034 62.804 63.100 -0.551 0.000 0.795 160 P CB 1.186 32.320 31.700 -0.943 0.000 1.022 161 K N -1.192 119.106 120.400 -0.171 0.000 2.485 161 K HA 0.160 4.480 4.320 0.000 0.000 0.200 161 K C 0.540 177.218 176.600 0.129 0.000 1.344 161 K CA 0.328 56.638 56.287 0.038 0.000 0.948 161 K CB 0.576 33.075 32.500 -0.000 0.000 1.454 161 K HN 0.439 nan 8.250 nan 0.000 0.502 162 E N -0.330 119.866 120.200 -0.006 0.000 2.259 162 E HA 0.114 4.464 4.350 0.000 0.000 0.257 162 E C -0.216 176.543 176.600 0.265 0.000 0.998 162 E CA -0.711 55.709 56.400 0.033 0.000 0.866 162 E CB 0.579 30.128 29.700 -0.251 0.000 1.220 162 E HN 0.263 nan 8.360 nan 0.000 0.415 163 W N 0.786 122.460 121.300 0.624 0.000 3.077 163 W HA 0.091 4.751 4.660 0.000 0.000 0.245 163 W C -0.167 176.271 176.519 -0.135 0.000 1.316 163 W CA 0.516 57.956 57.345 0.159 0.000 1.537 163 W CB 0.176 29.769 29.460 0.222 0.000 1.131 163 W HN 0.398 nan 8.180 nan 0.000 0.695 164 D N 1.043 120.900 120.400 -0.906 0.000 2.760 164 D HA 0.080 4.720 4.640 0.000 0.000 0.314 164 D C -0.596 175.567 176.300 -0.229 0.000 1.464 164 D CA -0.327 53.177 54.000 -0.827 0.000 0.797 164 D CB -0.137 39.785 40.800 -1.464 0.000 1.149 164 D HN -0.267 nan 8.370 nan 0.000 0.455 165 D N -0.668 119.724 120.400 -0.014 0.000 2.341 165 D HA -0.155 4.485 4.640 0.000 0.000 0.233 165 D C 1.417 177.650 176.300 -0.112 0.000 1.270 165 D CA 0.406 54.350 54.000 -0.092 0.000 0.883 165 D CB 0.400 40.997 40.800 -0.339 0.000 1.207 165 D HN 0.315 nan 8.370 nan 0.000 0.471 166 Y N -1.620 118.647 120.300 -0.055 0.000 2.352 166 Y HA -0.104 4.446 4.550 0.000 0.000 0.292 166 Y C 2.168 178.014 175.900 -0.090 0.000 1.136 166 Y CA 1.245 59.313 58.100 -0.053 0.000 1.227 166 Y CB -1.572 36.853 38.460 -0.059 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 -1.116 0.000 2.685 167 T HA -0.331 4.019 4.350 0.000 0.000 0.268 167 T C 1.233 175.597 174.700 -0.560 0.000 1.034 167 T CA 1.784 63.356 62.100 -0.880 0.000 1.149 167 T CB -1.244 66.992 68.868 -1.053 0.000 0.860 167 T HN 0.641 nan 8.240 nan 0.000 0.449 168 W N 2.275 123.404 121.300 -0.285 0.000 2.721 168 W HA 0.175 4.835 4.660 0.000 0.000 0.245 168 W C 2.671 179.155 176.519 -0.058 0.000 1.276 168 W CA -0.002 57.245 57.345 -0.165 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 0.450 120.303 119.800 0.089 0.000 2.124 169 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 169 Q C 1.626 177.680 176.000 0.091 0.000 0.977 169 Q CA 1.626 57.490 55.803 0.101 0.000 0.850 169 Q CB -0.531 28.254 28.738 0.079 0.000 0.901 169 Q HN 0.174 nan 8.270 nan 0.000 0.429 170 S N -0.778 114.933 115.700 0.017 0.000 3.524 170 S HA -0.250 4.220 4.470 0.000 0.000 0.377 170 S C 0.611 175.224 174.600 0.022 0.000 0.949 170 S CA 0.266 58.460 58.200 -0.011 0.000 1.264 170 S CB -1.155 62.048 63.200 0.006 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 0.015 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 0.007 0.000 1.156 171 A CA 1.287 53.337 52.037 0.022 0.000 0.683 171 A CB -0.272 18.741 19.000 0.021 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 -0.013 0.000 2.666 172 S HA 0.210 4.681 4.470 0.000 0.000 0.239 172 S C -0.088 174.492 174.600 -0.034 0.000 1.031 172 S CA -0.417 57.770 58.200 -0.021 0.000 1.015 172 S CB -0.071 63.110 63.200 -0.032 0.000 0.981 172 S HN 0.528 nan 8.310 nan 0.000 0.547 173 N N 2.768 121.441 118.700 -0.045 0.000 2.392 173 N HA 0.417 5.157 4.740 0.000 0.000 0.283 173 N C -2.978 172.514 175.510 -0.031 0.000 1.003 173 N CA -1.714 51.296 53.050 -0.067 0.000 0.892 173 N CB 1.482 39.891 38.487 -0.129 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 -0.957 176.301 177.300 -0.070 0.000 1.209 174 P CA -0.084 62.996 63.100 -0.033 0.000 0.763 174 P CB 0.554 32.220 31.700 -0.056 0.000 0.816 175 S N 2.192 117.861 115.700 -0.051 0.000 2.569 175 S HA 0.677 5.147 4.470 0.000 0.000 0.280 175 S C -0.737 173.807 174.600 -0.094 0.000 1.111 175 S CA -0.753 57.377 58.200 -0.117 0.000 0.887 175 S CB 1.419 64.549 63.200 -0.117 0.000 1.095 175 S HN 0.167 nan 8.310 nan 0.000 0.476 176 V N 1.518 121.362 119.914 -0.117 0.000 2.555 176 V HA 0.668 4.788 4.120 0.000 0.000 0.302 176 V C -1.241 174.891 176.094 0.062 0.000 1.038 176 V CA -0.800 61.545 62.300 0.075 0.000 0.887 176 V CB 0.680 32.616 31.823 0.189 0.000 0.991 176 V HN 0.819 nan 8.190 nan 0.000 0.434 177 F N 5.420 125.535 119.950 0.275 0.000 2.426 177 F HA 0.804 5.331 4.527 0.000 0.000 0.348 177 F C -0.171 175.831 175.800 0.337 0.000 1.124 177 F CA -0.667 57.476 58.000 0.239 0.000 1.008 177 F CB 1.410 40.488 39.000 0.129 0.000 1.139 177 F HN 0.610 nan 8.300 nan 0.000 0.452 178 F N -0.004 120.093 119.950 0.244 0.000 2.675 178 F HA 0.741 5.268 4.527 0.000 0.000 0.324 178 F C -1.166 174.725 175.800 0.152 0.000 1.106 178 F CA -1.820 56.291 58.000 0.184 0.000 0.970 178 F CB 1.192 40.292 39.000 0.167 0.000 1.385 178 F HN 0.090 nan 8.300 nan 0.000 0.489 179 K N 1.420 121.910 120.400 0.150 0.000 2.130 179 K HA 0.530 4.850 4.320 0.000 0.000 0.268 179 K C -0.864 175.737 176.600 0.003 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 0.085 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 1.466 177.600 176.094 0.067 0.000 1.071 180 V CA 1.905 64.198 62.300 -0.012 0.000 1.199 180 V CB 0.273 32.077 31.823 -0.032 0.000 0.900 180 V HN 1.205 nan 8.190 nan 0.000 0.494 181 G N 3.601 112.463 108.800 0.104 0.000 2.279 181 G HA2 -0.180 3.780 3.960 0.000 0.000 0.223 181 G HA3 -0.180 3.780 3.960 0.000 0.000 0.223 181 G C 0.028 174.997 174.900 0.114 0.000 1.015 181 G CA 0.146 45.298 45.100 0.087 0.000 0.621 181 G HN 0.652 nan 8.290 nan 0.000 0.506 182 D N -0.003 120.504 120.400 0.179 0.000 2.506 182 D HA 0.682 5.322 4.640 0.000 0.000 0.272 182 D C 0.129 176.582 176.300 0.255 0.000 1.214 182 D CA 0.363 54.483 54.000 0.198 0.000 1.067 182 D CB 1.068 42.007 40.800 0.231 0.000 1.117 182 D HN 0.089 nan 8.370 nan 0.000 0.578 183 T N -0.765 113.870 114.554 0.134 0.000 2.893 183 T HA 0.522 4.872 4.350 0.000 0.000 0.291 183 T C -0.892 173.665 174.700 -0.237 0.000 1.028 183 T CA -0.556 61.508 62.100 -0.060 0.000 0.995 183 T CB 0.983 69.820 68.868 -0.051 0.000 1.051 183 T HN 0.292 nan 8.240 nan 0.000 0.470 184 S N 2.784 118.166 115.700 -0.530 0.000 2.536 184 S HA 0.856 5.326 4.470 0.000 0.000 0.298 184 S C -0.944 173.532 174.600 -0.206 0.000 1.083 184 S CA -0.841 57.098 58.200 -0.436 0.000 0.995 184 S CB 1.587 64.214 63.200 -0.955 0.000 1.058 184 S HN 0.805 nan 8.310 nan 0.000 0.488 185 R N 2.162 122.629 120.500 -0.055 0.000 2.548 185 R HA 0.695 5.035 4.340 0.000 0.000 0.280 185 R C -1.481 174.826 176.300 0.012 0.000 1.061 185 R CA -0.568 55.449 56.100 -0.139 0.000 0.915 185 R CB 0.761 31.004 30.300 -0.096 0.000 1.210 185 R HN 0.808 nan 8.270 nan 0.000 0.442 186 F N 0.176 120.162 119.950 0.060 0.000 2.831 186 F HA 0.771 5.299 4.527 0.000 0.000 0.318 186 F C -1.238 174.622 175.800 0.100 0.000 1.174 186 F CA -0.839 57.203 58.000 0.070 0.000 0.918 186 F CB 1.408 40.449 39.000 0.068 0.000 1.364 186 F HN 0.511 nan 8.300 nan 0.000 0.475 187 S N 0.645 116.606 115.700 0.436 0.000 2.540 187 S HA 0.822 5.292 4.470 0.000 0.000 0.275 187 S C -2.012 172.799 174.600 0.351 0.000 1.123 187 S CA -0.542 57.812 58.200 0.258 0.000 0.907 187 S CB 1.743 65.010 63.200 0.111 0.000 1.081 187 S HN 0.869 nan 8.310 nan 0.000 0.476 188 V N 4.668 124.787 119.914 0.341 0.000 2.555 188 V HA 0.617 4.737 4.120 0.000 0.000 0.302 188 V C -2.052 174.189 176.094 0.245 0.000 1.038 188 V CA -1.950 60.516 62.300 0.278 0.000 0.887 188 V CB 1.778 33.780 31.823 0.297 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 -0.781 176.662 177.300 0.239 0.000 1.244 189 P CA -0.223 63.002 63.100 0.208 0.000 0.793 189 P CB 0.398 32.185 31.700 0.145 0.000 0.984 190 Y N 1.574 121.938 120.300 0.106 0.000 2.697 190 Y HA 0.142 4.692 4.550 0.000 0.000 0.349 190 Y C 0.939 176.838 175.900 -0.001 0.000 1.120 190 Y CA -0.285 57.822 58.100 0.010 0.000 1.468 190 Y CB -0.373 37.985 38.460 -0.171 0.000 1.182 190 Y HN 0.106 nan 8.280 nan 0.000 0.525 191 V N 3.838 123.605 119.914 -0.244 0.000 3.620 191 V HA 0.358 4.478 4.120 0.000 0.000 0.286 191 V C 1.144 176.996 176.094 -0.403 0.000 1.288 191 V CA 0.105 62.251 62.300 -0.257 0.000 1.178 191 V CB -1.257 30.555 31.823 -0.018 0.000 0.986 191 V HN 0.925 nan 8.190 nan 0.000 0.431 192 G N 0.013 108.239 108.800 -0.957 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 0.563 175.241 174.900 -0.370 0.000 1.259 192 G CA -0.287 44.505 45.100 -0.513 0.000 0.843 192 G HN 0.363 nan 8.290 nan 0.000 0.582 193 L N 1.015 122.161 121.223 -0.128 0.000 2.179 193 L HA 0.129 4.469 4.340 0.000 0.000 0.208 193 L C 2.222 179.057 176.870 -0.058 0.000 1.096 193 L CA 0.994 55.779 54.840 -0.091 0.000 0.779 193 L CB -0.521 41.500 42.059 -0.063 0.000 0.922 193 L HN 0.618 nan 8.230 nan 0.000 0.443 194 A N -0.788 122.021 122.820 -0.017 0.000 2.829 194 A HA 0.315 4.635 4.320 0.000 0.000 0.248 194 A C 1.511 179.123 177.584 0.047 0.000 1.654 194 A CA 0.107 52.138 52.037 -0.010 0.000 0.860 194 A CB 0.192 19.172 19.000 -0.034 0.000 1.696 194 A HN 0.014 nan 8.150 nan 0.000 0.576 195 S N -1.062 114.610 115.700 -0.047 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 -0.179 0.000 1.008 195 S CA 0.625 58.766 58.200 -0.099 0.000 0.928 195 S CB -0.089 62.984 63.200 -0.213 0.000 0.781 195 S HN 1.136 nan 8.310 nan 0.000 0.518 196 A N 0.134 122.879 122.820 -0.124 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 0.177 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 0.186 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 0.798 39.304 38.460 0.078 0.000 1.207 197 Y HN 0.602 nan 8.280 nan 0.000 0.495 198 N N 2.458 121.346 118.700 0.313 0.000 2.430 198 N HA 0.049 4.789 4.740 0.000 0.000 0.265 198 N C 0.070 175.685 175.510 0.174 0.000 1.100 198 N CA -0.177 53.073 53.050 0.334 0.000 0.961 198 N CB 0.924 39.577 38.487 0.276 0.000 1.075 198 N HN 0.681 nan 8.380 nan 0.000 0.478 199 C N 2.671 122.075 119.300 0.173 0.000 2.448 199 C HA 0.117 4.577 4.460 0.000 0.000 0.280 199 C C 0.447 175.221 174.990 -0.360 0.000 1.398 199 C CA 0.465 59.477 59.018 -0.010 0.000 1.774 199 C CB -1.215 26.626 27.740 0.168 0.000 1.888 199 C HN 0.583 nan 8.230 nan 0.000 0.519 200 F N -2.161 117.821 119.950 0.053 0.000 2.626 200 F HA 0.512 5.039 4.527 0.000 0.000 0.311 200 F C -0.691 175.178 175.800 0.115 0.000 1.088 200 F CA -0.998 57.024 58.000 0.037 0.000 0.949 200 F CB 1.416 40.411 39.000 -0.009 0.000 1.322 200 F HN -0.089 nan 8.300 nan 0.000 0.461 201 Y N 1.967 122.309 120.300 0.071 0.000 2.287 201 Y HA 0.304 4.854 4.550 0.000 0.000 0.325 201 Y C -1.242 174.570 175.900 -0.146 0.000 1.139 201 Y CA -1.732 56.360 58.100 -0.013 0.000 1.167 201 Y CB 1.144 39.574 38.460 -0.049 0.000 1.158 201 Y HN 0.591 nan 8.280 nan 0.000 0.434 202 D N 3.964 124.090 120.400 -0.456 0.000 2.639 202 D HA 0.547 5.187 4.640 0.000 0.000 0.233 202 D C 0.055 176.008 176.300 -0.579 0.000 1.161 202 D CA 0.477 54.245 54.000 -0.386 0.000 1.003 202 D CB -0.133 40.634 40.800 -0.055 0.000 1.034 202 D HN 0.812 nan 8.370 nan 0.000 0.514 203 G N 0.499 108.582 108.800 -1.194 0.000 2.682 203 G HA2 0.512 4.472 3.960 0.000 0.000 0.303 203 G HA3 0.512 4.472 3.960 0.000 0.000 0.303 203 G C -1.682 172.799 174.900 -0.699 0.000 1.341 203 G CA -0.771 43.775 45.100 -0.922 0.000 0.784 203 G HN 0.182 nan 8.290 nan 0.000 0.497 204 Y N -1.022 119.398 120.300 0.199 0.000 2.662 204 Y HA 0.471 5.021 4.550 0.000 0.000 0.335 204 Y C 1.578 177.692 175.900 0.357 0.000 1.066 204 Y CA -0.130 58.148 58.100 0.296 0.000 1.116 204 Y CB 2.296 40.858 38.460 0.170 0.000 1.308 204 Y HN 0.535 nan 8.280 nan 0.000 0.502 205 S N -0.849 115.155 115.700 0.507 0.000 2.501 205 S HA 0.088 4.558 4.470 0.000 0.000 0.220 205 S C -0.067 174.807 174.600 0.457 0.000 0.997 205 S CA 0.805 59.231 58.200 0.377 0.000 0.919 205 S CB -0.478 62.876 63.200 0.256 0.000 0.778 205 S HN 0.826 nan 8.310 nan 0.000 0.523 206 H N -0.840 118.345 119.070 0.193 0.000 2.917 206 H HA 0.352 4.909 4.556 0.000 0.000 0.299 206 H C -2.215 173.176 175.328 0.104 0.000 1.418 206 H CA -1.217 54.905 56.048 0.123 0.000 1.138 206 H CB -0.445 29.359 29.762 0.070 0.000 1.830 206 H HN -0.010 nan 8.280 nan 0.000 0.514 207 D N 1.313 121.692 120.400 -0.036 0.000 2.608 207 D HA 0.119 4.759 4.640 0.000 0.000 0.224 207 D C -0.538 175.573 176.300 -0.315 0.000 1.123 207 D CA 0.336 54.244 54.000 -0.153 0.000 1.030 207 D CB 0.342 41.109 40.800 -0.054 0.000 1.093 207 D HN 0.396 nan 8.370 nan 0.000 0.497 208 D N -0.388 119.673 120.400 -0.565 0.000 2.217 208 D HA 0.364 5.005 4.640 0.000 0.000 0.248 208 D C 0.787 176.887 176.300 -0.334 0.000 1.008 208 D CA -0.808 52.905 54.000 -0.479 0.000 0.914 208 D CB 1.589 41.976 40.800 -0.688 0.000 1.182 208 D HN 0.080 nan 8.370 nan 0.000 0.451 209 A N 2.141 124.834 122.820 -0.213 0.000 2.123 209 A HA 0.040 4.360 4.320 0.000 0.000 0.214 209 A C 1.148 178.635 177.584 -0.162 0.000 1.152 209 A CA 0.701 52.626 52.037 -0.187 0.000 0.728 209 A CB 0.009 18.937 19.000 -0.120 0.000 0.814 209 A HN 0.542 nan 8.150 nan 0.000 0.464 210 E N -0.581 119.547 120.200 -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 -0.004 0.000 0.979 210 E CA 0.015 56.384 56.400 -0.051 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 0.747 115.280 114.554 -0.036 0.000 2.813 211 T HA 0.073 4.423 4.350 0.000 0.000 0.297 211 T C 0.499 175.344 174.700 0.241 0.000 1.036 211 T CA -0.237 61.937 62.100 0.123 0.000 1.044 211 T CB 0.820 69.771 68.868 0.138 0.000 0.993 211 T HN -0.167 nan 8.240 nan 0.000 0.535 212 Q N 1.239 121.206 119.800 0.279 0.000 2.443 212 Q HA 0.258 4.598 4.340 0.000 0.000 0.232 212 Q C -0.950 175.317 176.000 0.445 0.000 1.026 212 Q CA 0.006 55.986 55.803 0.295 0.000 0.924 212 Q CB 0.751 29.613 28.738 0.208 0.000 1.256 212 Q HN 0.793 nan 8.270 nan 0.000 0.519 213 Y N -1.309 119.103 120.300 0.187 0.000 2.524 213 Y HA 0.544 5.094 4.550 0.000 0.000 0.344 213 Y C 0.320 176.203 175.900 -0.028 0.000 1.012 213 Y CA 0.555 58.613 58.100 -0.070 0.000 1.068 213 Y CB 1.510 39.948 38.460 -0.037 0.000 1.249 213 Y HN 0.788 nan 8.280 nan 0.000 0.468 214 G N 3.791 112.256 108.800 -0.560 0.000 2.337 214 G HA2 -0.220 3.740 3.960 0.000 0.000 0.197 214 G HA3 -0.220 3.740 3.960 0.000 0.000 0.197 214 G C -0.533 174.363 174.900 -0.007 0.000 1.238 214 G CA -0.145 44.719 45.100 -0.393 0.000 1.119 214 G HN 0.979 nan 8.290 nan 0.000 0.514 215 I N 1.115 121.672 120.570 -0.022 0.000 3.939 215 I HA 0.085 4.255 4.170 0.000 0.000 0.313 215 I C 2.647 178.751 176.117 -0.023 0.000 1.274 215 I CA 1.578 62.874 61.300 -0.007 0.000 1.301 215 I CB -0.068 37.895 38.000 -0.061 0.000 1.105 215 I HN 0.684 nan 8.210 nan 0.000 0.427 216 T N -0.024 114.524 114.554 -0.010 0.000 2.882 216 T HA -0.213 4.137 4.350 0.000 0.000 0.268 216 T C 1.623 176.363 174.700 0.067 0.000 1.104 216 T CA 1.548 63.654 62.100 0.010 0.000 1.118 216 T CB -0.742 68.145 68.868 0.031 0.000 0.831 216 T HN 0.370 nan 8.240 nan 0.000 0.529 217 V N -1.289 118.666 119.914 0.069 0.000 3.644 217 V HA 0.356 4.476 4.120 0.000 0.000 0.267 217 V C 1.488 177.576 176.094 -0.009 0.000 1.277 217 V CA 0.267 62.618 62.300 0.084 0.000 1.096 217 V CB 0.073 31.959 31.823 0.104 0.000 0.828 217 V HN 0.297 nan 8.190 nan 0.000 0.446 218 L N 0.469 121.653 121.223 -0.065 0.000 2.416 218 L HA 0.454 4.794 4.340 0.000 0.000 0.188 218 L C 1.101 177.944 176.870 -0.044 0.000 1.145 218 L CA 1.137 55.881 54.840 -0.159 0.000 0.826 218 L CB -0.531 41.337 42.059 -0.319 0.000 1.064 218 L HN 0.263 nan 8.230 nan 0.000 0.490 219 N N 0.585 119.262 118.700 -0.039 0.000 3.103 219 N HA 0.028 4.768 4.740 0.000 0.000 0.305 219 N C -0.820 174.677 175.510 -0.022 0.000 1.232 219 N CA 0.180 53.208 53.050 -0.036 0.000 1.190 219 N CB -0.712 37.722 38.487 -0.089 0.000 1.461 219 N HN 0.268 nan 8.380 nan 0.000 0.538 220 H N 1.155 120.167 119.070 -0.097 0.000 2.525 220 H HA 0.317 4.873 4.556 0.000 0.000 0.339 220 H C 1.144 176.423 175.328 -0.083 0.000 1.109 220 H CA 0.130 56.124 56.048 -0.090 0.000 1.352 220 H CB 0.735 30.452 29.762 -0.075 0.000 1.461 220 H HN 0.218 nan 8.280 nan 0.000 0.533 221 M N 1.911 121.442 119.600 -0.114 0.000 4.364 221 M HA 0.190 4.670 4.480 0.000 0.000 0.583 221 M C 0.720 176.994 176.300 -0.042 0.000 1.913 221 M CA 0.374 55.656 55.300 -0.029 0.000 0.635 221 M CB -0.309 32.261 32.600 -0.050 0.000 1.726 221 M HN 0.804 nan 8.290 nan 0.000 0.652 222 G N 2.679 111.374 108.800 -0.176 0.000 2.575 222 G HA2 -0.234 3.726 3.960 0.000 0.000 0.267 222 G HA3 -0.234 3.726 3.960 0.000 0.000 0.267 222 G C -0.271 174.528 174.900 -0.168 0.000 1.264 222 G CA 0.404 45.393 45.100 -0.185 0.000 0.935 222 G HN 1.066 nan 8.290 nan 0.000 0.568 223 S N -1.622 114.001 115.700 -0.129 0.000 2.720 223 S HA 0.778 5.249 4.470 0.000 0.000 0.287 223 S C -0.398 174.186 174.600 -0.026 0.000 1.168 223 S CA 0.235 58.356 58.200 -0.132 0.000 0.832 223 S CB 2.147 65.278 63.200 -0.115 0.000 1.166 223 S HN 1.818 nan 8.310 nan 0.000 0.493 224 M N 1.564 121.140 119.600 -0.039 0.000 2.067 224 M HA 0.663 5.143 4.480 0.000 0.000 0.286 224 M C -1.411 174.740 176.300 -0.250 0.000 0.922 224 M CA -0.595 54.652 55.300 -0.089 0.000 0.937 224 M CB 1.159 33.730 32.600 -0.049 0.000 1.550 224 M HN 0.967 nan 8.290 nan 0.000 0.433 225 A N 4.948 127.650 122.820 -0.196 0.000 2.260 225 A HA 0.752 5.072 4.320 0.000 0.000 0.314 225 A C -1.307 176.335 177.584 0.097 0.000 1.257 225 A CA -0.429 51.621 52.037 0.021 0.000 0.871 225 A CB 0.208 19.289 19.000 0.136 0.000 1.166 225 A HN 0.809 nan 8.150 nan 0.000 0.522 226 F N 1.521 121.759 119.950 0.481 0.000 2.399 226 F HA 0.783 5.310 4.527 0.000 0.000 0.328 226 F C 0.912 176.884 175.800 0.286 0.000 1.084 226 F CA -0.341 57.873 58.000 0.357 0.000 1.053 226 F CB 1.514 40.669 39.000 0.259 0.000 1.209 226 F HN 0.795 nan 8.300 nan 0.000 0.502 227 R N 0.852 121.484 120.500 0.221 0.000 2.716 227 R HA 0.678 5.018 4.340 0.000 0.000 0.271 227 R C -2.157 174.127 176.300 -0.026 0.000 1.028 227 R CA -0.865 55.242 56.100 0.011 0.000 0.883 227 R CB 1.197 31.173 30.300 -0.541 0.000 1.250 227 R HN 0.647 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 0.039 0.000 0.985 228 I CA -0.824 60.453 61.300 -0.040 0.000 1.260 228 I CB 2.092 40.037 38.000 -0.091 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 0.071 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 0.198 0.000 1.075 229 V CA 0.658 63.068 62.300 0.183 0.000 1.096 229 V CB -0.812 31.123 31.823 0.187 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 -0.047 0.000 1.242 230 N CA 0.152 53.211 53.050 0.014 0.000 0.898 230 N CB 0.309 38.778 38.487 -0.030 0.000 1.100 230 N HN 0.332 nan 8.380 nan 0.000 0.443 231 E N 0.543 120.736 120.200 -0.013 0.000 2.405 231 E HA 0.027 4.377 4.350 0.000 0.000 0.253 231 E C -0.119 176.380 176.600 -0.169 0.000 1.257 231 E CA -0.230 56.127 56.400 -0.071 0.000 0.960 231 E CB 0.156 29.831 29.700 -0.042 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 -0.187 0.000 1.352 232 H CB 0.704 30.345 29.762 -0.202 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 -0.171 0.000 2.506 233 D HA -0.020 4.620 4.640 0.000 0.000 0.272 233 D C 1.129 177.348 176.300 -0.135 0.000 1.214 233 D CA -0.534 53.343 54.000 -0.205 0.000 1.067 233 D CB 0.856 41.450 40.800 -0.343 0.000 1.117 233 D HN 0.901 nan 8.370 nan 0.000 0.578 234 E N -0.256 119.841 120.200 -0.172 0.000 2.106 234 E HA -0.126 4.224 4.350 0.000 0.000 0.192 234 E C 0.607 177.121 176.600 -0.144 0.000 0.984 234 E CA 0.757 57.108 56.400 -0.082 0.000 0.806 234 E CB 0.128 29.814 29.700 -0.022 0.000 0.750 234 E HN 0.496 nan 8.360 nan 0.000 0.458 235 H N -0.400 118.603 119.070 -0.112 0.000 2.497 235 H HA 0.430 4.986 4.556 0.000 0.000 0.331 235 H C -0.333 174.938 175.328 -0.094 0.000 1.457 235 H CA -0.676 55.300 56.048 -0.120 0.000 1.459 235 H CB 0.518 30.175 29.762 -0.175 0.000 1.728 235 H HN -0.147 nan 8.280 nan 0.000 0.691 236 K N 0.004 120.471 120.400 0.110 0.000 2.156 236 K HA 0.345 4.665 4.320 0.000 0.000 0.250 236 K C -1.174 175.492 176.600 0.111 0.000 0.955 236 K CA -0.570 55.731 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 -1.232 173.458 174.700 -0.015 0.000 1.000 237 T CA -0.686 61.442 62.100 0.046 0.000 0.989 237 T CB 0.904 69.813 68.868 0.069 0.000 1.005 237 T HN 0.279 nan 8.240 nan 0.000 0.442 238 L N 3.600 124.810 121.223 -0.022 0.000 2.275 238 L HA 0.599 4.939 4.340 0.000 0.000 0.288 238 L C -0.332 176.514 176.870 -0.039 0.000 1.046 238 L CA -0.314 54.502 54.840 -0.039 0.000 0.805 238 L CB 1.413 43.447 42.059 -0.041 0.000 1.193 238 L HN 0.420 nan 8.230 nan 0.000 0.426 239 V N 3.793 123.677 119.914 -0.050 0.000 2.448 239 V HA 0.486 4.606 4.120 0.000 0.000 0.295 239 V C -0.195 175.854 176.094 -0.075 0.000 1.025 239 V CA -0.923 61.345 62.300 -0.053 0.000 0.859 239 V CB 1.891 33.682 31.823 -0.053 0.000 0.988 239 V HN 0.678 nan 8.190 nan 0.000 0.431 240 K N 5.222 125.575 120.400 -0.078 0.000 2.323 240 K HA 0.654 4.974 4.320 0.000 0.000 0.259 240 K C -1.209 175.309 176.600 -0.138 0.000 0.947 240 K CA -0.471 55.746 56.287 -0.117 0.000 0.819 240 K CB 1.340 33.780 32.500 -0.100 0.000 1.109 240 K HN 0.630 nan 8.250 nan 0.000 0.429 241 I N 4.520 124.946 120.570 -0.240 0.000 2.336 241 I HA 0.341 4.511 4.170 0.000 0.000 0.292 241 I C -0.047 175.878 176.117 -0.320 0.000 0.991 241 I CA -0.742 60.378 61.300 -0.301 0.000 1.227 241 I CB 1.470 39.093 38.000 -0.628 0.000 1.366 241 I HN 0.498 nan 8.210 nan 0.000 0.466 242 R N 5.185 125.572 120.500 -0.188 0.000 2.360 242 R HA 0.547 4.887 4.340 0.000 0.000 0.318 242 R C -1.222 174.937 176.300 -0.235 0.000 0.950 242 R CA -0.676 55.268 56.100 -0.260 0.000 0.837 242 R CB 2.107 32.323 30.300 -0.140 0.000 1.165 242 R HN 0.336 nan 8.270 nan 0.000 0.458 243 V N 4.952 124.661 119.914 -0.342 0.000 2.383 243 V HA 0.285 4.405 4.120 0.000 0.000 0.275 243 V C -0.676 175.234 176.094 -0.306 0.000 1.036 243 V CA -0.535 61.684 62.300 -0.135 0.000 0.889 243 V CB 0.625 32.392 31.823 -0.095 0.000 0.985 243 V HN 0.572 nan 8.190 nan 0.000 0.459 244 Y N 3.464 123.784 120.300 0.034 0.000 2.387 244 Y HA 0.554 5.104 4.550 0.000 0.000 0.336 244 Y C 0.295 176.145 175.900 -0.082 0.000 1.067 244 Y CA -0.541 57.542 58.100 -0.027 0.000 1.114 244 Y CB 1.324 39.740 38.460 -0.074 0.000 1.208 244 Y HN 0.630 nan 8.280 nan 0.000 0.458 245 H N 3.794 122.788 119.070 -0.127 0.000 2.589 245 H HA 0.514 5.070 4.556 0.000 0.000 0.351 245 H C -1.459 173.702 175.328 -0.278 0.000 1.074 245 H CA -0.975 54.847 56.048 -0.378 0.000 1.203 245 H CB 1.561 31.081 29.762 -0.405 0.000 1.558 245 H HN 0.817 nan 8.280 nan 0.000 0.522 246 R N 3.533 123.544 120.500 -0.815 0.000 2.439 246 R HA 0.583 4.923 4.340 0.000 0.000 0.310 246 R C -1.123 174.710 176.300 -0.779 0.000 0.955 246 R CA -0.726 55.029 56.100 -0.575 0.000 0.853 246 R CB 1.197 31.278 30.300 -0.366 0.000 1.171 246 R HN 0.668 nan 8.270 nan 0.000 0.449 247 A N 4.764 127.223 122.820 -0.602 0.000 2.409 247 A HA 0.327 4.647 4.320 0.000 0.000 0.262 247 A C -0.666 176.707 177.584 -0.352 0.000 1.113 247 A CA -0.317 51.378 52.037 -0.571 0.000 0.790 247 A CB 0.315 18.794 19.000 -0.868 0.000 1.046 247 A HN 0.793 nan 8.150 nan 0.000 0.496 248 K N 1.460 121.687 120.400 -0.287 0.000 2.422 248 K HA 0.609 4.930 4.320 0.000 0.000 0.251 248 K C -0.907 175.450 176.600 -0.405 0.000 0.933 248 K CA -0.913 55.113 56.287 -0.435 0.000 0.798 248 K CB 1.129 33.263 32.500 -0.610 0.000 1.238 248 K HN 0.848 nan 8.250 nan 0.000 0.428 249 H N -0.977 118.112 119.070 0.033 0.000 2.960 249 H HA -0.112 4.444 4.556 0.000 0.000 0.325 249 H C -0.725 174.637 175.328 0.057 0.000 1.301 249 H CA -0.122 55.949 56.048 0.038 0.000 1.190 249 H CB -1.655 28.138 29.762 0.052 0.000 1.462 249 H HN 0.317 nan 8.280 nan 0.000 0.442 250 V N 0.799 120.781 119.914 0.113 0.000 2.686 250 V HA 0.177 4.297 4.120 0.000 0.000 0.295 250 V C 0.777 176.841 176.094 -0.051 0.000 1.055 250 V CA 0.313 62.668 62.300 0.091 0.000 1.050 250 V CB 1.701 33.535 31.823 0.018 0.000 0.984 250 V HN 0.452 nan 8.190 nan 0.000 0.482 251 E N 2.128 122.254 120.200 -0.124 0.000 2.278 251 E HA 0.702 5.052 4.350 0.000 0.000 0.272 251 E C -1.030 175.143 176.600 -0.712 0.000 0.890 251 E CA -0.492 55.615 56.400 -0.487 0.000 0.770 251 E CB 1.895 31.314 29.700 -0.468 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 -0.902 0.000 2.371 252 A HA 0.696 5.016 4.320 0.000 0.000 0.311 252 A C -1.513 175.725 177.584 -0.577 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 1.774 123.139 121.300 0.108 0.000 2.781 253 W HA 0.486 5.146 4.660 0.000 0.000 0.345 253 W C -0.292 176.377 176.519 0.249 0.000 1.085 253 W CA -0.786 56.672 57.345 0.187 0.000 1.198 253 W CB 1.143 30.759 29.460 0.260 0.000 1.423 253 W HN 0.589 nan 8.180 nan 0.000 0.532 254 I N 1.658 122.483 120.570 0.425 0.000 7.874 254 I HA -0.216 3.954 4.170 0.000 0.000 0.126 254 I C -2.196 174.066 176.117 0.242 0.000 1.833 254 I CA -0.291 61.178 61.300 0.282 0.000 2.070 254 I CB -1.857 36.274 38.000 0.218 0.000 3.702 254 I HN -0.039 nan 8.210 nan 0.000 0.179 255 P HA 0.293 nan 4.420 nan 0.000 0.269 255 P C -0.158 177.147 177.300 0.009 0.000 1.215 255 P CA 0.191 63.361 63.100 0.117 0.000 0.780 255 P CB 0.833 32.590 31.700 0.095 0.000 0.898 256 R N 0.773 121.230 120.500 -0.072 0.000 2.905 256 R HA 0.801 5.141 4.340 0.000 0.000 0.260 256 R C -0.551 175.687 176.300 -0.104 0.000 1.086 256 R CA -1.340 54.700 56.100 -0.100 0.000 0.978 256 R CB 0.707 30.911 30.300 -0.160 0.000 1.215 256 R HN 0.373 nan 8.270 nan 0.000 0.480 257 A N 1.866 124.626 122.820 -0.100 0.000 2.511 257 A HA 0.334 4.654 4.320 0.000 0.000 0.242 257 A C -1.890 175.649 177.584 -0.074 0.000 1.069 257 A CA -0.892 51.096 52.037 -0.081 0.000 0.763 257 A CB -0.655 18.296 19.000 -0.081 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 -0.123 177.158 177.300 -0.031 0.000 1.230 258 P CA -0.474 62.607 63.100 -0.033 0.000 0.788 258 P CB 0.396 32.080 31.700 -0.025 0.000 0.949 259 R N 0.932 121.429 120.500 -0.006 0.000 2.449 259 R HA 0.258 4.598 4.340 0.000 0.000 0.296 259 R C 0.820 177.053 176.300 -0.112 0.000 1.047 259 R CA 0.184 56.247 56.100 -0.062 0.000 1.018 259 R CB 0.132 30.360 30.300 -0.120 0.000 0.962 259 R HN 0.584 nan 8.270 nan 0.000 0.428 260 A N 5.907 128.637 122.820 -0.150 0.000 1.938 260 A HA 0.204 4.524 4.320 0.000 0.000 0.207 260 A C 0.570 178.045 177.584 -0.182 0.000 1.292 260 A CA 0.101 52.051 52.037 -0.145 0.000 0.700 260 A CB 0.080 18.994 19.000 -0.143 0.000 0.947 260 A HN 0.558 nan 8.150 nan 0.000 0.476 261 L N 0.821 121.895 121.223 -0.248 0.000 2.454 261 L HA 0.328 4.668 4.340 0.000 0.000 0.256 261 L C -2.164 174.562 176.870 -0.240 0.000 1.136 261 L CA -2.219 52.486 54.840 -0.226 0.000 0.804 261 L CB 0.143 42.012 42.059 -0.317 0.000 1.181 261 L HN 0.131 nan 8.230 nan 0.000 0.469 262 P HA 0.090 nan 4.420 nan 0.000 0.272 262 P C -1.379 175.853 177.300 -0.114 0.000 1.240 262 P CA -0.057 62.978 63.100 -0.109 0.000 0.791 262 P CB 0.391 32.095 31.700 0.007 0.000 0.978 263 Y N -0.552 119.796 120.300 0.079 0.000 2.376 263 Y HA 0.286 4.836 4.550 0.000 0.000 0.325 263 Y C 1.972 177.918 175.900 0.077 0.000 1.199 263 Y CA 0.234 58.385 58.100 0.085 0.000 1.206 263 Y CB 1.456 39.953 38.460 0.063 0.000 1.229 263 Y HN 0.404 nan 8.280 nan 0.000 0.480 264 T N -3.570 111.142 114.554 0.263 0.000 3.010 264 T HA 0.225 4.575 4.350 0.000 0.000 0.252 264 T C 0.222 175.000 174.700 0.130 0.000 0.963 264 T CA 0.097 62.293 62.100 0.159 0.000 0.952 264 T CB 0.314 69.253 68.868 0.119 0.000 1.182 264 T HN 0.396 nan 8.240 nan 0.000 0.495 265 S N -0.304 115.478 115.700 0.136 0.000 2.546 265 S HA 0.665 5.135 4.470 0.000 0.000 0.274 265 S C -1.106 173.522 174.600 0.046 0.000 1.121 265 S CA -0.872 57.377 58.200 0.083 0.000 0.887 265 S CB 1.243 64.494 63.200 0.084 0.000 1.094 265 S HN 0.403 nan 8.310 nan 0.000 0.474 266 I N 3.482 124.059 120.570 0.013 0.000 2.587 266 I HA 0.313 4.483 4.170 0.000 0.000 0.284 266 I C 1.475 177.577 176.117 -0.026 0.000 1.134 266 I CA 1.592 62.875 61.300 -0.030 0.000 1.410 266 I CB 0.494 38.480 38.000 -0.022 0.000 1.392 266 I HN 1.084 nan 8.210 nan 0.000 0.545 267 G N 5.066 113.830 108.800 -0.060 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 0.182 175.064 174.900 -0.030 0.000 0.979 267 G CA -0.202 44.857 45.100 -0.068 0.000 0.641 267 G HN 0.578 nan 8.290 nan 0.000 0.530 268 R N -0.229 120.290 120.500 0.032 0.000 2.854 268 R HA 0.715 5.055 4.340 0.000 0.000 0.271 268 R C 1.003 177.397 176.300 0.156 0.000 0.996 268 R CA -0.129 56.020 56.100 0.083 0.000 0.961 268 R CB 0.333 30.696 30.300 0.104 0.000 1.182 268 R HN 0.458 nan 8.270 nan 0.000 0.479 269 T N -2.529 112.148 114.554 0.206 0.000 3.113 269 T HA 0.000 4.350 4.350 0.000 0.000 0.256 269 T C 0.309 175.175 174.700 0.277 0.000 1.131 269 T CA -0.261 62.012 62.100 0.289 0.000 1.074 269 T CB -0.312 68.754 68.868 0.330 0.000 0.944 269 T HN 0.462 nan 8.240 nan 0.000 0.516 270 N N 3.068 121.892 118.700 0.206 0.000 2.293 270 N HA 0.080 4.820 4.740 0.000 0.000 0.253 270 N C -0.455 175.175 175.510 0.200 0.000 1.248 270 N CA 0.242 53.371 53.050 0.132 0.000 0.845 270 N CB -0.010 38.516 38.487 0.065 0.000 1.073 270 N HN 0.713 nan 8.380 nan 0.000 0.464 271 Y N -0.872 119.462 120.300 0.057 0.000 2.549 271 Y HA 0.702 5.252 4.550 0.000 0.000 0.339 271 Y C -2.481 173.437 175.900 0.031 0.000 1.053 271 Y CA -2.764 55.351 58.100 0.026 0.000 1.105 271 Y CB 0.340 38.796 38.460 -0.006 0.000 1.258 271 Y HN 0.353 nan 8.280 nan 0.000 0.478 272 P HA 0.147 nan 4.420 nan 0.000 0.275 272 P C -1.254 176.094 177.300 0.081 0.000 1.228 272 P CA -0.497 62.656 63.100 0.088 0.000 0.786 272 P CB 1.369 33.126 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 -0.688 174.857 175.510 0.057 0.000 1.151 274 N CA 0.506 53.585 53.050 0.048 0.000 0.749 274 N CB -0.820 37.686 38.487 0.032 0.000 0.923 274 N HN 0.623 nan 8.380 nan 0.000 0.552 275 T N -0.154 114.446 114.554 0.077 0.000 2.893 275 T HA 0.376 4.726 4.350 0.000 0.000 0.279 275 T C -0.116 174.607 174.700 0.039 0.000 0.991 275 T CA -0.552 61.590 62.100 0.070 0.000 0.950 275 T CB 1.095 70.034 68.868 0.118 0.000 1.223 275 T HN 0.315 nan 8.240 nan 0.000 0.585 276 E N 0.895 121.107 120.200 0.019 0.000 2.249 276 E HA 0.433 4.783 4.350 0.000 0.000 0.263 276 E C -2.446 174.151 176.600 -0.005 0.000 0.950 276 E CA -2.164 54.241 56.400 0.008 0.000 0.827 276 E CB 1.130 30.833 29.700 0.005 0.000 1.220 276 E HN 0.408 nan 8.360 nan 0.000 0.411 277 P HA -0.085 nan 4.420 nan 0.000 0.262 277 P C 0.191 177.476 177.300 -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 4.029 123.920 119.914 -0.039 0.000 3.354 278 V HA 0.145 4.265 4.120 0.000 0.000 0.258 278 V C 0.627 176.699 176.094 -0.035 0.000 1.159 278 V CA 0.426 62.700 62.300 -0.044 0.000 1.125 278 V CB -0.341 31.440 31.823 -0.070 0.000 0.774 278 V HN 0.336 nan 8.190 nan 0.000 0.464 279 I N 2.059 122.610 120.570 -0.032 0.000 2.325 279 I HA 0.262 4.432 4.170 0.000 0.000 0.291 279 I C 0.417 176.523 176.117 -0.018 0.000 1.019 279 I CA -0.232 61.053 61.300 -0.025 0.000 1.302 279 I CB 0.905 38.890 38.000 -0.026 0.000 1.401 279 I HN 0.054 nan 8.210 nan 0.000 0.485 280 K N 6.346 126.738 120.400 -0.014 0.000 2.453 280 K HA -0.011 4.309 4.320 0.000 0.000 0.280 280 K C 0.176 176.770 176.600 -0.010 0.000 1.045 280 K CA 0.212 56.493 56.287 -0.010 0.000 1.059 280 K CB 0.429 32.925 32.500 -0.007 0.000 0.901 280 K HN 0.449 nan 8.250 nan 0.000 0.475 281 K N 3.968 124.362 120.400 -0.009 0.000 2.350 281 K HA 0.046 4.367 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 2.050 110.838 108.800 -0.019 0.000 2.346 284 G HA2 -0.131 3.829 3.960 0.000 0.000 0.294 284 G HA3 -0.131 3.829 3.960 0.000 0.000 0.294 284 G C -1.307 173.570 174.900 -0.038 0.000 1.294 284 G CA -0.973 44.110 45.100 -0.029 0.000 0.962 284 G HN 0.444 nan 8.290 nan 0.000 0.508 285 D N -0.864 119.506 120.400 -0.051 0.000 2.335 285 D HA 0.151 4.791 4.640 0.000 0.000 0.236 285 D C 1.836 178.095 176.300 -0.069 0.000 1.297 285 D CA -0.040 53.924 54.000 -0.059 0.000 0.906 285 D CB 0.883 41.628 40.800 -0.091 0.000 1.164 285 D HN 0.339 nan 8.370 nan 0.000 0.469 286 I N 0.541 121.073 120.570 -0.063 0.000 2.394 286 I HA -0.250 3.920 4.170 0.000 0.000 0.251 286 I C 1.645 177.697 176.117 -0.109 0.000 1.136 286 I CA 1.202 62.462 61.300 -0.066 0.000 1.425 286 I CB 0.176 38.145 38.000 -0.050 0.000 1.079 286 I HN 0.221 nan 8.210 nan 0.000 0.425 287 K N 0.494 120.815 120.400 -0.131 0.000 2.439 287 K HA 0.034 4.354 4.320 0.000 0.000 0.197 287 K C 0.857 177.242 176.600 -0.359 0.000 1.041 287 K CA 0.048 56.208 56.287 -0.211 0.000 0.970 287 K CB -0.101 32.299 32.500 -0.167 0.000 0.773 287 K HN 0.153 nan 8.250 nan 0.000 0.479 288 S N 0.264 115.808 115.700 -0.261 0.000 2.566 288 S HA 0.075 4.545 4.470 0.000 0.000 0.280 288 S C -0.053 174.352 174.600 -0.325 0.000 1.343 288 S CA -0.251 57.791 58.200 -0.264 0.000 1.036 288 S CB 0.176 63.311 63.200 -0.108 0.000 0.866 288 S HN 0.097 nan 8.310 nan 0.000 0.526 289 Y N 0.000 120.296 120.300 -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 -0.007 0.000 1.050 289 Y HN 0.000 nan 8.280 nan 0.000 0.758