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 2r04_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 -0.039 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 60.507 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 55.620 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 29.088 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 0.001 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 57.338 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 0.006 0.000 1.093 39 T CA 1.061 63.164 62.100 0.005 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 -1.724 175.139 176.870 -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 -0.007 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 0.578 175.170 174.600 -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 -0.017 0.000 1.252 51 I HN -0.193 nan 8.210 nan 0.000 0.463 52 E N 2.350 122.541 120.200 -0.015 0.000 2.194 52 E HA 0.322 4.672 4.350 0.000 0.000 0.284 52 E C -0.647 175.941 176.600 -0.020 0.000 1.035 52 E CA -0.369 56.022 56.400 -0.015 0.000 0.836 52 E CB 1.417 31.109 29.700 -0.012 0.000 1.070 52 E HN 0.729 nan 8.360 nan 0.000 0.401 53 T N 0.858 115.398 114.554 -0.024 0.000 2.938 53 T HA 0.668 5.018 4.350 0.000 0.000 0.285 53 T C 0.025 174.703 174.700 -0.037 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 -0.425 0.000 2.923 56 T HA 0.607 4.957 4.350 0.000 0.000 0.311 56 T C -1.443 172.920 174.700 -0.561 0.000 1.183 56 T CA -0.921 60.945 62.100 -0.390 0.000 1.020 56 T CB 0.824 69.613 68.868 -0.132 0.000 1.165 56 T HN 0.370 nan 8.240 nan 0.000 0.482 57 Y N 1.220 121.479 120.300 -0.068 0.000 2.453 57 Y HA 0.537 5.087 4.550 0.000 0.000 0.326 57 Y C 1.856 177.570 175.900 -0.311 0.000 1.186 57 Y CA -1.737 56.209 58.100 -0.256 0.000 1.200 57 Y CB 1.173 39.361 38.460 -0.453 0.000 1.247 57 Y HN 0.491 nan 8.280 nan 0.000 0.482 58 M N 0.253 119.807 119.600 -0.077 0.000 2.193 58 M HA -0.121 4.359 4.480 0.000 0.000 0.265 58 M C 0.314 176.670 176.300 0.094 0.000 1.071 58 M CA 1.318 56.632 55.300 0.024 0.000 1.140 58 M CB -0.531 32.116 32.600 0.078 0.000 1.369 58 M HN 0.834 nan 8.290 nan 0.000 0.423 59 H N -1.873 117.304 119.070 0.177 0.000 2.861 59 H HA -0.196 4.360 4.556 0.000 0.000 0.289 59 H C -0.724 174.756 175.328 0.254 0.000 1.176 59 H CA 1.111 57.257 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 -0.426 0.000 2.257 61 N HA 0.296 5.036 4.740 0.000 0.000 0.200 61 N C 0.626 175.967 175.510 -0.282 0.000 1.163 61 N CA 0.272 53.175 53.050 -0.245 0.000 0.891 61 N CB 1.078 39.443 38.487 -0.202 0.000 1.067 61 N HN 0.956 nan 8.380 nan 0.000 0.497 62 G N 0.764 109.190 108.800 -0.623 0.000 2.149 62 G HA2 -0.277 3.683 3.960 0.000 0.000 0.235 62 G HA3 -0.277 3.683 3.960 0.000 0.000 0.235 62 G C 0.841 175.633 174.900 -0.180 0.000 1.018 62 G CA 0.445 45.413 45.100 -0.219 0.000 0.728 62 G HN 0.237 nan 8.290 nan 0.000 0.508 63 S N -0.412 115.134 115.700 -0.257 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 -0.076 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 -0.169 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 0.030 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 0.010 0.000 0.990 65 T CA -0.581 61.535 62.100 0.027 0.000 0.897 65 T CB 0.247 69.126 68.868 0.018 0.000 1.111 65 T HN -0.009 nan 8.240 nan 0.000 0.529 66 D N 2.467 122.877 120.400 0.017 0.000 2.443 66 D HA 0.000 4.640 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 0.230 54.234 54.000 0.007 0.000 0.879 66 D CB 1.964 42.759 40.800 -0.007 0.000 1.195 66 D HN 0.144 nan 8.370 nan 0.000 0.443 67 V N 1.863 121.787 119.914 0.016 0.000 2.720 67 V HA -0.187 3.933 4.120 0.000 0.000 0.256 67 V C 1.935 178.067 176.094 0.063 0.000 1.082 67 V CA 1.956 64.294 62.300 0.064 0.000 1.101 67 V CB -0.540 31.221 31.823 -0.102 0.000 0.693 67 V HN 0.595 nan 8.190 nan 0.000 0.479 68 E N -0.150 120.057 120.200 0.012 0.000 2.150 68 E HA -0.185 4.165 4.350 0.000 0.000 0.193 68 E C 2.060 178.668 176.600 0.013 0.000 0.985 68 E CA 1.751 58.150 56.400 -0.002 0.000 0.814 68 E CB -0.583 29.113 29.700 -0.007 0.000 0.752 68 E HN 0.711 nan 8.360 nan 0.000 0.466 69 C N -0.556 118.773 119.300 0.048 0.000 2.486 69 C HA 0.024 4.484 4.460 0.000 0.000 0.279 69 C C 2.366 177.421 174.990 0.108 0.000 1.302 69 C CA 0.547 59.598 59.018 0.055 0.000 1.720 69 C CB -1.425 26.352 27.740 0.061 0.000 2.030 69 C HN 0.635 nan 8.230 nan 0.000 0.490 70 F N 1.336 121.287 119.950 0.002 0.000 2.134 70 F HA 0.049 4.576 4.527 0.000 0.000 0.299 70 F C 1.760 177.573 175.800 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 38.843 39.000 0.086 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 -0.006 0.000 2.640 71 L HA 0.248 4.588 4.340 0.000 0.000 0.230 71 L C 1.957 178.720 176.870 -0.180 0.000 1.123 71 L CA 0.501 55.252 54.840 -0.148 0.000 0.900 71 L CB -0.501 41.501 42.059 -0.095 0.000 1.146 71 L HN 0.198 nan 8.230 nan 0.000 0.484 72 G N 1.137 109.862 108.800 -0.124 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 0.543 175.357 174.900 -0.144 0.000 1.222 72 G CA -0.388 44.622 45.100 -0.150 0.000 0.871 72 G HN 0.301 nan 8.290 nan 0.000 0.525 73 R N -0.770 119.648 120.500 -0.136 0.000 2.732 73 R HA 0.765 5.105 4.340 0.000 0.000 0.278 73 R C -0.227 176.006 176.300 -0.111 0.000 0.976 73 R CA -0.824 55.210 56.100 -0.111 0.000 0.963 73 R CB 1.270 31.521 30.300 -0.081 0.000 1.150 73 R HN -0.050 nan 8.270 nan 0.000 0.478 74 A N 1.295 124.060 122.820 -0.093 0.000 2.520 74 A HA 0.459 4.779 4.320 0.000 0.000 0.245 74 A C -0.120 177.494 177.584 0.050 0.000 1.072 74 A CA 0.113 52.127 52.037 -0.037 0.000 0.761 74 A CB 0.009 18.982 19.000 -0.045 0.000 1.004 74 A HN 0.850 nan 8.150 nan 0.000 0.499 75 A N 1.729 124.609 122.820 0.101 0.000 2.374 75 A HA 0.553 4.873 4.320 0.000 0.000 0.317 75 A C -0.063 177.596 177.584 0.125 0.000 1.094 75 A CA -0.360 51.740 52.037 0.105 0.000 0.765 75 A CB 0.841 19.856 19.000 0.025 0.000 1.268 75 A HN 1.519 nan 8.150 nan 0.000 0.438 76 C N 2.681 122.002 119.300 0.035 0.000 2.629 76 C HA 0.423 4.883 4.460 0.000 0.000 0.410 76 C C 1.514 176.388 174.990 -0.194 0.000 1.339 76 C CA 0.457 59.272 59.018 -0.338 0.000 1.810 76 C CB -0.954 26.575 27.740 -0.353 0.000 2.549 76 C HN 1.199 nan 8.230 nan 0.000 0.589 77 V N 2.522 122.317 119.914 -0.199 0.000 3.605 77 V HA 0.403 4.523 4.120 0.000 0.000 0.284 77 V C 0.067 176.126 176.094 -0.058 0.000 1.386 77 V CA 0.592 62.868 62.300 -0.040 0.000 1.053 77 V CB -0.981 30.906 31.823 0.106 0.000 0.857 77 V HN 0.967 nan 8.190 nan 0.000 0.436 78 H N -0.840 117.995 119.070 -0.392 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 -0.477 0.000 1.096 78 H CA -0.270 55.467 56.048 -0.518 0.000 1.385 78 H CB 1.892 30.970 29.762 -1.140 0.000 2.027 78 H HN -0.001 nan 8.280 nan 0.000 0.499 79 V N 4.752 124.166 119.914 -0.833 0.000 2.444 79 V HA 0.582 4.702 4.120 0.000 0.000 0.294 79 V C 0.208 175.807 176.094 -0.826 0.000 1.022 79 V CA -0.339 61.560 62.300 -0.668 0.000 0.850 79 V CB 1.443 33.042 31.823 -0.374 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 -1.339 173.206 174.700 -0.258 0.000 1.011 80 T CA -0.456 61.389 62.100 -0.426 0.000 1.014 80 T CB 2.018 70.732 68.868 -0.256 0.000 1.293 80 T HN 0.968 nan 8.240 nan 0.000 0.554 81 E N 1.020 121.138 120.200 -0.136 0.000 2.363 81 E HA 0.564 4.914 4.350 0.000 0.000 0.281 81 E C -1.478 175.102 176.600 -0.033 0.000 0.953 81 E CA -0.866 55.476 56.400 -0.098 0.000 0.778 81 E CB 1.519 31.166 29.700 -0.089 0.000 1.220 81 E HN 0.761 nan 8.360 nan 0.000 0.431 82 I N -0.495 120.058 120.570 -0.027 0.000 2.934 82 I HA 0.542 4.712 4.170 0.000 0.000 0.306 82 I C -1.035 175.060 176.117 -0.037 0.000 1.110 82 I CA -0.990 60.312 61.300 0.003 0.000 1.019 82 I CB 2.175 40.216 38.000 0.068 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 -1.543 174.372 176.000 -0.142 0.000 1.105 83 Q CA -0.947 54.804 55.803 -0.087 0.000 0.815 83 Q CB 2.334 31.020 28.738 -0.086 0.000 1.403 83 Q HN 0.663 nan 8.270 nan 0.000 0.435 84 N N 1.502 120.117 118.700 -0.142 0.000 2.437 84 N HA 0.300 5.040 4.740 0.000 0.000 0.259 84 N C -1.651 173.745 175.510 -0.190 0.000 0.983 84 N CA -0.260 52.665 53.050 -0.208 0.000 0.937 84 N CB 0.803 39.191 38.487 -0.166 0.000 1.122 84 N HN 0.690 nan 8.380 nan 0.000 0.499 85 K N 0.983 121.231 120.400 -0.252 0.000 2.578 85 K HA 0.281 4.601 4.320 0.000 0.000 0.287 85 K C -1.509 174.908 176.600 -0.305 0.000 1.010 85 K CA -0.924 55.231 56.287 -0.219 0.000 0.889 85 K CB 0.523 32.910 32.500 -0.190 0.000 1.514 85 K HN 0.182 nan 8.250 nan 0.000 0.424 86 D N 0.754 120.900 120.400 -0.423 0.000 2.434 86 D HA 0.132 4.772 4.640 0.000 0.000 0.252 86 D C 0.492 176.585 176.300 -0.346 0.000 1.185 86 D CA 0.188 53.803 54.000 -0.642 0.000 0.886 86 D CB 1.349 41.596 40.800 -0.920 0.000 1.148 86 D HN 0.615 nan 8.370 nan 0.000 0.483 87 A N 3.514 126.177 122.820 -0.261 0.000 2.251 87 A HA 0.051 4.371 4.320 0.000 0.000 0.209 87 A C 1.165 178.718 177.584 -0.052 0.000 1.187 87 A CA -0.054 51.863 52.037 -0.199 0.000 0.823 87 A CB -0.227 18.640 19.000 -0.222 0.000 0.846 87 A HN 0.543 nan 8.150 nan 0.000 0.486 88 T N 1.000 115.517 114.554 -0.063 0.000 2.822 88 T HA 0.344 4.695 4.350 0.000 0.000 0.288 88 T C 1.344 176.039 174.700 -0.007 0.000 0.991 88 T CA 1.440 63.535 62.100 -0.008 0.000 1.176 88 T CB 0.047 68.897 68.868 -0.031 0.000 0.951 88 T HN 1.374 nan 8.240 nan 0.000 0.526 89 G N 3.341 112.165 108.800 0.040 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 -0.015 174.914 174.900 0.050 0.000 1.010 89 G CA -0.426 44.698 45.100 0.040 0.000 0.736 89 G HN 0.625 nan 8.290 nan 0.000 0.513 90 I N 0.423 121.045 120.570 0.087 0.000 2.336 90 I HA 0.400 4.570 4.170 0.000 0.000 0.292 90 I C 0.548 176.773 176.117 0.179 0.000 0.991 90 I CA -1.816 59.543 61.300 0.098 0.000 1.227 90 I CB 1.435 39.461 38.000 0.043 0.000 1.366 90 I HN -0.100 nan 8.210 nan 0.000 0.466 91 D N 3.286 123.759 120.400 0.121 0.000 2.349 91 D HA 0.032 4.672 4.640 0.000 0.000 0.215 91 D C 0.541 176.916 176.300 0.126 0.000 1.016 91 D CA 0.834 54.902 54.000 0.113 0.000 0.870 91 D CB 0.196 41.035 40.800 0.066 0.000 0.917 91 D HN 0.617 nan 8.370 nan 0.000 0.524 92 N N -0.247 118.554 118.700 0.169 0.000 2.701 92 N HA 0.027 4.767 4.740 0.000 0.000 0.258 92 N C 0.321 175.938 175.510 0.177 0.000 1.262 92 N CA -0.241 52.889 53.050 0.133 0.000 0.780 92 N CB 0.367 38.890 38.487 0.061 0.000 1.380 92 N HN 0.007 nan 8.380 nan 0.000 0.548 93 H N 0.747 119.855 119.070 0.062 0.000 2.352 93 H HA -0.175 4.381 4.556 0.000 0.000 0.299 93 H C 2.013 177.171 175.328 -0.283 0.000 1.097 93 H CA 1.247 57.320 56.048 0.042 0.000 1.311 93 H CB 0.469 30.450 29.762 0.365 0.000 1.377 93 H HN 0.430 nan 8.280 nan 0.000 0.504 94 R N 1.692 122.014 120.500 -0.297 0.000 2.081 94 R HA -0.125 4.215 4.340 0.000 0.000 0.235 94 R C 1.902 178.032 176.300 -0.284 0.000 1.131 94 R CA 1.646 57.345 56.100 -0.669 0.000 0.960 94 R CB -0.322 29.737 30.300 -0.401 0.000 0.856 94 R HN 0.353 nan 8.270 nan 0.000 0.436 95 E N -0.849 119.278 120.200 -0.122 0.000 2.268 95 E HA -0.045 4.305 4.350 0.000 0.000 0.195 95 E C 1.008 177.572 176.600 -0.059 0.000 0.995 95 E CA 0.875 57.237 56.400 -0.063 0.000 0.836 95 E CB 0.021 29.709 29.700 -0.021 0.000 0.763 95 E HN 0.504 nan 8.360 nan 0.000 0.491 96 A N 0.899 123.680 122.820 -0.064 0.000 2.278 96 A HA -0.005 4.315 4.320 0.000 0.000 0.212 96 A C 0.183 177.716 177.584 -0.085 0.000 1.213 96 A CA -0.029 51.968 52.037 -0.067 0.000 0.840 96 A CB 0.034 18.993 19.000 -0.068 0.000 0.866 96 A HN 0.067 nan 8.150 nan 0.000 0.489 97 K N -0.848 119.492 120.400 -0.101 0.000 3.071 97 K HA -0.197 4.123 4.320 0.000 0.000 0.265 97 K C 0.452 177.013 176.600 -0.065 0.000 1.060 97 K CA 0.804 57.043 56.287 -0.080 0.000 0.767 97 K CB -2.631 29.841 32.500 -0.046 0.000 1.241 97 K HN 0.563 nan 8.250 nan 0.000 0.486 98 L N -0.525 120.646 121.223 -0.086 0.000 2.551 98 L HA 0.052 4.392 4.340 0.000 0.000 0.228 98 L C 0.800 177.814 176.870 0.241 0.000 1.153 98 L CA 0.863 55.688 54.840 -0.025 0.000 0.851 98 L CB -0.118 41.900 42.059 -0.069 0.000 0.959 98 L HN 0.406 nan 8.230 nan 0.000 0.451 99 F N -2.970 117.078 119.950 0.164 0.000 2.767 99 F HA 0.329 4.856 4.527 0.000 0.000 0.317 99 F C -1.510 174.454 175.800 0.273 0.000 1.119 99 F CA -1.172 56.976 58.000 0.246 0.000 0.971 99 F CB 0.536 39.753 39.000 0.363 0.000 1.251 99 F HN -0.245 nan 8.300 nan 0.000 0.450 100 N N 1.302 120.354 118.700 0.587 0.000 2.277 100 N HA 0.487 5.227 4.740 0.000 0.000 0.286 100 N C -2.304 173.562 175.510 0.592 0.000 1.140 100 N CA -0.745 52.552 53.050 0.412 0.000 0.799 100 N CB 2.189 40.855 38.487 0.298 0.000 1.596 100 N HN 0.830 nan 8.380 nan 0.000 0.473 101 D N 0.141 120.818 120.400 0.461 0.000 2.374 101 D HA 0.298 4.938 4.640 0.000 0.000 0.239 101 D C -1.290 175.271 176.300 0.434 0.000 0.991 101 D CA -0.393 53.839 54.000 0.387 0.000 0.960 101 D CB 1.067 42.023 40.800 0.260 0.000 1.284 101 D HN 0.408 nan 8.370 nan 0.000 0.512 102 W N 1.821 123.199 121.300 0.130 0.000 2.463 102 W HA 0.320 4.980 4.660 0.000 0.000 0.316 102 W C -0.509 175.975 176.519 -0.059 0.000 1.004 102 W CA -1.172 56.198 57.345 0.041 0.000 1.309 102 W CB 1.118 30.585 29.460 0.013 0.000 1.288 102 W HN 0.190 nan 8.180 nan 0.000 0.423 103 K N 7.420 127.726 120.400 -0.157 0.000 2.160 103 K HA 0.025 4.345 4.320 0.000 0.000 0.263 103 K C 0.627 176.725 176.600 -0.836 0.000 1.120 103 K CA 0.186 56.257 56.287 -0.359 0.000 1.115 103 K CB -0.351 32.015 32.500 -0.222 0.000 0.971 103 K HN 0.654 nan 8.250 nan 0.000 0.400 104 I N 3.276 123.239 120.570 -1.011 0.000 3.141 104 I HA -0.280 3.890 4.170 0.000 0.000 0.295 104 I C 0.690 176.226 176.117 -0.969 0.000 1.252 104 I CA 0.985 61.340 61.300 -1.576 0.000 1.406 104 I CB 0.083 37.562 38.000 -0.868 0.000 1.333 104 I HN 0.776 nan 8.210 nan 0.000 0.594 105 N N 3.431 121.636 118.700 -0.825 0.000 4.851 105 N HA 0.077 4.817 4.740 0.000 0.000 0.190 105 N C -1.214 174.250 175.510 -0.078 0.000 1.101 105 N CA -0.620 52.231 53.050 -0.331 0.000 0.958 105 N CB 0.184 38.509 38.487 -0.270 0.000 1.570 105 N HN 0.292 nan 8.380 nan 0.000 0.601 106 L N 1.013 122.186 121.223 -0.083 0.000 3.016 106 L HA 0.444 4.784 4.340 0.000 0.000 0.267 106 L C 0.735 177.570 176.870 -0.058 0.000 1.182 106 L CA 0.773 55.589 54.840 -0.040 0.000 0.997 106 L CB 0.013 41.989 42.059 -0.139 0.000 1.354 106 L HN 0.829 nan 8.230 nan 0.000 0.569 107 S N -3.192 112.461 115.700 -0.078 0.000 2.499 107 S HA 0.206 4.676 4.470 0.000 0.000 0.238 107 S C 1.037 175.561 174.600 -0.127 0.000 1.205 107 S CA 0.300 58.416 58.200 -0.141 0.000 1.203 107 S CB 0.515 63.602 63.200 -0.188 0.000 0.954 107 S HN 0.096 nan 8.310 nan 0.000 0.484 108 S N 0.889 116.569 115.700 -0.034 0.000 2.620 108 S HA 0.437 4.907 4.470 0.000 0.000 0.234 108 S C 0.595 175.189 174.600 -0.010 0.000 1.064 108 S CA -0.224 57.981 58.200 0.007 0.000 0.920 108 S CB -0.125 63.153 63.200 0.130 0.000 0.826 108 S HN 0.589 nan 8.310 nan 0.000 0.557 109 L N 3.040 124.265 121.223 0.003 0.000 2.397 109 L HA 0.245 4.585 4.340 0.000 0.000 0.271 109 L C 1.559 178.399 176.870 -0.050 0.000 1.148 109 L CA 0.123 54.953 54.840 -0.017 0.000 0.825 109 L CB 1.738 43.783 42.059 -0.023 0.000 1.117 109 L HN 0.355 nan 8.230 nan 0.000 0.456 110 V N 1.939 121.836 119.914 -0.028 0.000 2.992 110 V HA -0.081 4.039 4.120 0.000 0.000 0.250 110 V C 1.802 177.907 176.094 0.017 0.000 1.090 110 V CA 0.638 62.916 62.300 -0.037 0.000 1.101 110 V CB 0.139 32.011 31.823 0.082 0.000 0.743 110 V HN 0.925 nan 8.190 nan 0.000 0.468 111 Q N 0.265 120.079 119.800 0.022 0.000 1.985 111 Q HA -0.221 4.119 4.340 0.000 0.000 0.207 111 Q C 2.341 178.340 176.000 -0.001 0.000 0.996 111 Q CA 2.752 58.569 55.803 0.024 0.000 0.851 111 Q CB -0.403 28.341 28.738 0.010 0.000 0.921 111 Q HN 0.706 nan 8.270 nan 0.000 0.418 112 L N 0.684 121.890 121.223 -0.028 0.000 2.079 112 L HA -0.262 4.078 4.340 0.000 0.000 0.210 112 L C 2.680 179.529 176.870 -0.034 0.000 1.081 112 L CA 1.364 56.174 54.840 -0.050 0.000 0.752 112 L CB -0.250 41.779 42.059 -0.050 0.000 0.896 112 L HN 0.244 nan 8.230 nan 0.000 0.433 113 R N 0.370 120.840 120.500 -0.050 0.000 2.083 113 R HA -0.277 4.063 4.340 0.000 0.000 0.237 113 R C 2.429 178.753 176.300 0.040 0.000 1.137 113 R CA 2.204 58.257 56.100 -0.077 0.000 0.951 113 R CB -0.254 29.882 30.300 -0.273 0.000 0.851 113 R HN 0.333 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 1.892 178.579 176.600 0.146 0.000 1.049 114 K CA 1.588 58.004 56.287 0.216 0.000 0.931 114 K CB 0.041 32.669 32.500 0.214 0.000 0.714 114 K HN 0.126 nan 8.250 nan 0.000 0.440 115 K N 0.550 121.003 120.400 0.088 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 0.172 0.000 1.049 115 K CA 1.640 57.975 56.287 0.080 0.000 0.929 115 K CB -0.230 32.151 32.500 -0.198 0.000 0.714 115 K HN 0.190 nan 8.250 nan 0.000 0.440 116 L N 1.062 122.377 121.223 0.152 0.000 2.141 116 L HA -0.152 4.188 4.340 0.000 0.000 0.209 116 L C 1.532 178.560 176.870 0.264 0.000 1.094 116 L CA 1.186 56.187 54.840 0.267 0.000 0.763 116 L CB -0.215 41.962 42.059 0.197 0.000 0.908 116 L HN 0.182 nan 8.230 nan 0.000 0.437 117 E N -0.186 120.127 120.200 0.188 0.000 2.403 117 E HA -0.057 4.293 4.350 0.000 0.000 0.187 117 E C 1.408 178.138 176.600 0.216 0.000 1.073 117 E CA -0.173 56.405 56.400 0.297 0.000 0.888 117 E CB 0.234 30.149 29.700 0.359 0.000 1.035 117 E HN 0.239 nan 8.360 nan 0.000 0.471 118 L N -0.087 121.096 121.223 -0.066 0.000 2.492 118 L HA 0.115 4.455 4.340 0.000 0.000 0.223 118 L C -0.099 176.379 176.870 -0.653 0.000 1.132 118 L CA 1.099 55.691 54.840 -0.413 0.000 0.850 118 L CB 0.033 41.752 42.059 -0.568 0.000 0.966 118 L HN -0.026 nan 8.230 nan 0.000 0.454 119 F N -2.744 117.345 119.950 0.232 0.000 2.561 119 F HA 0.337 4.864 4.527 0.000 0.000 0.321 119 F C 1.558 177.518 175.800 0.267 0.000 1.065 119 F CA -0.730 57.400 58.000 0.215 0.000 0.934 119 F CB 1.209 40.347 39.000 0.230 0.000 1.215 119 F HN -0.428 nan 8.300 nan 0.000 0.471 120 T N -0.725 114.027 114.554 0.330 0.000 2.901 120 T HA 0.042 4.392 4.350 0.000 0.000 0.252 120 T C -0.617 174.059 174.700 -0.041 0.000 1.035 120 T CA 1.055 63.211 62.100 0.094 0.000 1.142 120 T CB -0.102 68.577 68.868 -0.316 0.000 0.869 120 T HN 0.273 nan 8.240 nan 0.000 0.442 121 Y N -0.060 120.509 120.300 0.449 0.000 2.446 121 Y HA 0.732 5.282 4.550 0.000 0.000 0.345 121 Y C -0.310 175.898 175.900 0.513 0.000 0.984 121 Y CA -1.539 56.803 58.100 0.402 0.000 1.058 121 Y CB 1.514 40.147 38.460 0.289 0.000 1.220 121 Y HN -0.196 nan 8.280 nan 0.000 0.455 122 V N 3.310 123.569 119.914 0.574 0.000 2.971 122 V HA 0.648 4.768 4.120 0.000 0.000 0.309 122 V C -1.296 174.933 176.094 0.224 0.000 1.130 122 V CA -0.906 61.644 62.300 0.417 0.000 0.964 122 V CB 2.705 34.811 31.823 0.472 0.000 1.029 122 V HN 0.810 nan 8.190 nan 0.000 0.427 123 R N 4.212 124.735 120.500 0.039 0.000 2.522 123 R HA 0.721 5.061 4.340 0.000 0.000 0.283 123 R C -2.008 174.179 176.300 -0.187 0.000 1.074 123 R CA -0.292 55.570 56.100 -0.397 0.000 0.925 123 R CB 1.835 31.952 30.300 -0.305 0.000 1.205 123 R HN 0.683 nan 8.270 nan 0.000 0.436 124 F N -0.499 119.435 119.950 -0.027 0.000 2.842 124 F HA 0.433 4.961 4.527 0.000 0.000 0.319 124 F C -1.638 174.274 175.800 0.186 0.000 1.159 124 F CA -1.399 56.647 58.000 0.077 0.000 0.902 124 F CB 0.650 39.710 39.000 0.101 0.000 1.311 124 F HN 0.193 nan 8.300 nan 0.000 0.453 125 D N 0.971 121.639 120.400 0.446 0.000 2.229 125 D HA 0.552 5.192 4.640 0.000 0.000 0.249 125 D C -0.844 175.590 176.300 0.223 0.000 1.027 125 D CA -0.162 54.024 54.000 0.310 0.000 0.923 125 D CB 2.051 42.961 40.800 0.183 0.000 1.174 125 D HN 0.564 nan 8.370 nan 0.000 0.443 126 S N 0.438 116.213 115.700 0.124 0.000 2.501 126 S HA 0.287 4.757 4.470 0.000 0.000 0.301 126 S C -0.222 174.138 174.600 -0.401 0.000 1.096 126 S CA -0.837 57.230 58.200 -0.222 0.000 1.063 126 S CB 2.077 65.205 63.200 -0.119 0.000 1.042 126 S HN 0.408 nan 8.310 nan 0.000 0.494 127 E N 2.288 122.114 120.200 -0.623 0.000 2.129 127 E HA 0.294 4.644 4.350 0.000 0.000 0.268 127 E C -1.616 174.614 176.600 -0.617 0.000 0.900 127 E CA -0.459 55.657 56.400 -0.475 0.000 0.755 127 E CB 0.722 30.216 29.700 -0.342 0.000 1.117 127 E HN 0.624 nan 8.360 nan 0.000 0.410 128 Y N 2.202 122.202 120.300 -0.500 0.000 2.323 128 Y HA 0.254 4.804 4.550 0.000 0.000 0.331 128 Y C 0.296 175.984 175.900 -0.354 0.000 1.092 128 Y CA -0.258 57.567 58.100 -0.458 0.000 1.150 128 Y CB 2.006 39.968 38.460 -0.829 0.000 1.200 128 Y HN 0.349 nan 8.280 nan 0.000 0.472 129 T N 5.232 119.819 114.554 0.054 0.000 2.829 129 T HA 0.566 4.916 4.350 0.000 0.000 0.280 129 T C -0.538 174.263 174.700 0.168 0.000 0.999 129 T CA -0.632 61.497 62.100 0.048 0.000 0.983 129 T CB 0.718 69.581 68.868 -0.010 0.000 0.968 129 T HN 0.364 nan 8.240 nan 0.000 0.446 130 I N 3.899 124.509 120.570 0.067 0.000 2.411 130 I HA 0.361 4.531 4.170 0.000 0.000 0.284 130 I C -0.868 175.276 176.117 0.045 0.000 1.012 130 I CA -0.965 60.386 61.300 0.085 0.000 1.119 130 I CB 1.543 39.584 38.000 0.069 0.000 1.261 130 I HN 0.332 nan 8.210 nan 0.000 0.448 131 L N 7.034 128.364 121.223 0.178 0.000 2.307 131 L HA 0.835 5.175 4.340 0.000 0.000 0.282 131 L C -0.299 176.691 176.870 0.199 0.000 1.051 131 L CA 0.001 54.944 54.840 0.173 0.000 0.804 131 L CB 1.419 43.583 42.059 0.175 0.000 1.197 131 L HN 0.661 nan 8.230 nan 0.000 0.431 132 A N 3.130 126.099 122.820 0.249 0.000 2.335 132 A HA 0.771 5.091 4.320 0.000 0.000 0.304 132 A C -0.426 177.214 177.584 0.094 0.000 1.118 132 A CA -0.109 52.029 52.037 0.168 0.000 0.757 132 A CB 0.841 19.987 19.000 0.243 0.000 1.188 132 A HN 0.812 nan 8.150 nan 0.000 0.460 133 T N -0.416 114.162 114.554 0.040 0.000 2.908 133 T HA 0.857 5.207 4.350 0.000 0.000 0.290 133 T C -0.091 174.611 174.700 0.003 0.000 1.034 133 T CA -0.194 61.922 62.100 0.026 0.000 1.010 133 T CB 1.865 70.746 68.868 0.021 0.000 1.068 133 T HN 1.551 nan 8.240 nan 0.000 0.481 134 A N 0.973 123.795 122.820 0.003 0.000 2.337 134 A HA 0.862 5.182 4.320 0.000 0.000 0.331 134 A C -0.055 177.521 177.584 -0.013 0.000 1.137 134 A CA -0.832 51.200 52.037 -0.007 0.000 0.807 134 A CB 1.597 20.599 19.000 0.002 0.000 1.250 134 A HN 0.913 nan 8.150 nan 0.000 0.468 135 S N -0.306 115.381 115.700 -0.022 0.000 2.526 135 S HA 0.588 5.058 4.470 0.000 0.000 0.293 135 S C -0.954 173.623 174.600 -0.039 0.000 1.092 135 S CA -0.345 57.837 58.200 -0.031 0.000 0.980 135 S CB 1.420 64.600 63.200 -0.033 0.000 1.048 135 S HN 0.649 nan 8.310 nan 0.000 0.483 136 Q N 3.124 122.889 119.800 -0.057 0.000 3.122 136 Q HA 0.329 4.669 4.340 0.000 0.000 0.282 136 Q C -1.727 174.224 176.000 -0.082 0.000 0.947 136 Q CA -1.555 54.196 55.803 -0.086 0.000 0.812 136 Q CB 1.152 29.794 28.738 -0.159 0.000 1.333 136 Q HN 0.547 nan 8.270 nan 0.000 0.430 137 P HA -0.139 nan 4.420 nan 0.000 0.223 137 P C -0.880 176.387 177.300 -0.055 0.000 1.144 137 P CA 1.017 64.087 63.100 -0.051 0.000 0.783 137 P CB 0.321 31.997 31.700 -0.041 0.000 0.771 138 D N -1.652 118.711 120.400 -0.062 0.000 2.788 138 D HA 0.268 4.908 4.640 0.000 0.000 0.247 138 D C -0.865 175.389 176.300 -0.077 0.000 1.236 138 D CA -0.860 53.105 54.000 -0.058 0.000 0.898 138 D CB 1.166 41.941 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 -0.140 0.000 0.639 139 S CA 0.599 58.744 58.200 -0.092 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 -0.226 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 -0.415 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 0.009 0.000 1.019 141 N CA 1.871 54.864 53.050 -0.095 0.000 0.881 141 N CB -0.287 38.229 38.487 0.050 0.000 0.972 141 N HN 0.739 nan 8.380 nan 0.000 0.435 142 Y N -3.716 116.534 120.300 -0.084 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 -0.119 0.000 1.280 142 Y CA -1.516 56.547 58.100 -0.061 0.000 1.065 142 Y CB 0.557 39.026 38.460 0.015 0.000 1.319 142 Y HN -0.334 nan 8.280 nan 0.000 0.453 143 S N 1.674 117.549 115.700 0.292 0.000 2.422 143 S HA 0.623 5.093 4.470 0.000 0.000 0.298 143 S C -0.654 174.167 174.600 0.369 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 0.391 0.000 2.669 144 S HA 0.437 4.907 4.470 0.000 0.000 0.270 144 S C -0.411 174.278 174.600 0.148 0.000 1.225 144 S CA -1.090 57.319 58.200 0.349 0.000 0.991 144 S CB 0.355 63.796 63.200 0.403 0.000 0.987 144 S HN 0.834 nan 8.310 nan 0.000 0.552 145 N N 1.043 119.788 118.700 0.074 0.000 2.511 145 N HA 0.333 5.073 4.740 0.000 0.000 0.249 145 N C -1.190 174.331 175.510 0.018 0.000 0.971 145 N CA -0.391 52.681 53.050 0.037 0.000 0.938 145 N CB 0.979 39.478 38.487 0.020 0.000 1.131 145 N HN 0.445 nan 8.380 nan 0.000 0.505 146 L N 1.288 122.515 121.223 0.007 0.000 2.334 146 L HA 0.474 4.814 4.340 0.000 0.000 0.277 146 L C 0.077 176.920 176.870 -0.046 0.000 1.075 146 L CA -1.108 53.720 54.840 -0.020 0.000 0.804 146 L CB 1.496 43.536 42.059 -0.032 0.000 1.174 146 L HN 0.155 nan 8.230 nan 0.000 0.438 147 V N 3.556 123.444 119.914 -0.044 0.000 2.370 147 V HA 0.307 4.427 4.120 0.000 0.000 0.283 147 V C 0.283 176.304 176.094 -0.122 0.000 1.023 147 V CA -0.595 61.669 62.300 -0.061 0.000 0.857 147 V CB 1.972 33.816 31.823 0.034 0.000 0.985 147 V HN 0.431 nan 8.190 nan 0.000 0.443 148 V N 4.742 124.452 119.914 -0.340 0.000 2.785 148 V HA 0.393 4.513 4.120 0.000 0.000 0.300 148 V C 0.070 176.033 176.094 -0.218 0.000 1.062 148 V CA -0.353 61.742 62.300 -0.343 0.000 1.029 148 V CB 1.577 32.971 31.823 -0.715 0.000 1.024 148 V HN 0.990 nan 8.190 nan 0.000 0.477 149 Q N 2.757 122.482 119.800 -0.125 0.000 2.397 149 Q HA 0.656 4.996 4.340 0.000 0.000 0.260 149 Q C -0.863 175.113 176.000 -0.040 0.000 1.002 149 Q CA -0.525 55.106 55.803 -0.286 0.000 0.716 149 Q CB 1.379 29.867 28.738 -0.417 0.000 1.258 149 Q HN 0.902 nan 8.270 nan 0.000 0.477 150 A N 5.357 128.231 122.820 0.090 0.000 2.289 150 A HA 0.684 5.004 4.320 0.000 0.000 0.298 150 A C -0.398 177.151 177.584 -0.059 0.000 1.208 150 A CA -0.648 51.458 52.037 0.114 0.000 0.845 150 A CB 0.558 19.777 19.000 0.365 0.000 1.125 150 A HN 0.891 nan 8.150 nan 0.000 0.517 151 M N 3.601 123.158 119.600 -0.071 0.000 2.464 151 M HA 0.522 5.002 4.480 0.000 0.000 0.308 151 M C -1.413 174.833 176.300 -0.089 0.000 1.127 151 M CA -0.567 54.675 55.300 -0.097 0.000 0.913 151 M CB 1.586 34.134 32.600 -0.087 0.000 1.689 151 M HN 0.715 nan 8.290 nan 0.000 0.445 152 Y N 3.009 123.196 120.300 -0.188 0.000 2.411 152 Y HA 0.462 5.012 4.550 0.000 0.000 0.333 152 Y C -1.100 174.694 175.900 -0.176 0.000 1.186 152 Y CA -0.459 57.547 58.100 -0.157 0.000 1.381 152 Y CB 0.967 39.370 38.460 -0.095 0.000 1.273 152 Y HN 0.563 nan 8.280 nan 0.000 0.546 153 V N 8.412 127.915 119.914 -0.685 0.000 2.538 153 V HA 0.216 4.336 4.120 0.000 0.000 0.265 153 V C -2.283 173.342 176.094 -0.783 0.000 0.977 153 V CA -1.439 60.478 62.300 -0.639 0.000 0.852 153 V CB 0.897 32.471 31.823 -0.416 0.000 1.058 153 V HN 0.665 nan 8.190 nan 0.000 0.462 154 P HA 0.379 nan 4.420 nan 0.000 0.276 154 P C -2.821 174.300 177.300 -0.298 0.000 1.261 154 P CA -2.038 60.698 63.100 -0.606 0.000 0.800 154 P CB 0.231 31.636 31.700 -0.491 0.000 1.066 155 P HA 0.081 nan 4.420 nan 0.000 0.265 155 P C 0.746 177.997 177.300 -0.082 0.000 1.193 155 P CA 1.312 64.368 63.100 -0.073 0.000 0.765 155 P CB -0.347 31.372 31.700 0.031 0.000 0.823 156 G N 1.655 110.412 108.800 -0.072 0.000 2.256 156 G HA2 0.013 3.973 3.960 0.000 0.000 0.272 156 G HA3 0.013 3.973 3.960 0.000 0.000 0.272 156 G C 0.071 174.919 174.900 -0.087 0.000 1.076 156 G CA -0.098 44.963 45.100 -0.066 0.000 0.882 156 G HN 0.816 nan 8.290 nan 0.000 0.497 157 A N 0.601 123.350 122.820 -0.117 0.000 2.330 157 A HA 0.882 5.202 4.320 0.000 0.000 0.313 157 A C -1.735 175.763 177.584 -0.143 0.000 1.124 157 A CA -1.467 50.483 52.037 -0.144 0.000 0.774 157 A CB 1.728 20.600 19.000 -0.213 0.000 1.198 157 A HN 0.286 nan 8.150 nan 0.000 0.465 158 P HA 0.014 nan 4.420 nan 0.000 0.263 158 P C -0.544 176.621 177.300 -0.224 0.000 1.195 158 P CA 0.295 63.332 63.100 -0.105 0.000 0.762 158 P CB 0.304 32.005 31.700 0.003 0.000 0.799 159 N N 3.813 122.389 118.700 -0.206 0.000 2.518 159 N HA 0.308 5.048 4.740 0.000 0.000 0.283 159 N C -2.333 172.973 175.510 -0.340 0.000 1.119 159 N CA -1.594 51.306 53.050 -0.250 0.000 0.983 159 N CB 0.387 38.799 38.487 -0.126 0.000 1.139 159 N HN 0.303 nan 8.380 nan 0.000 0.465 160 P HA 0.174 nan 4.420 nan 0.000 0.275 160 P C -0.390 176.762 177.300 -0.247 0.000 1.227 160 P CA -0.099 62.620 63.100 -0.633 0.000 0.781 160 P CB 1.378 32.399 31.700 -1.131 0.000 0.906 161 K N 0.479 120.801 120.400 -0.131 0.000 2.380 161 K HA 0.152 4.472 4.320 0.000 0.000 0.200 161 K C 0.421 177.191 176.600 0.282 0.000 1.201 161 K CA 0.399 56.764 56.287 0.129 0.000 0.916 161 K CB 0.545 33.066 32.500 0.035 0.000 1.187 161 K HN 0.488 nan 8.250 nan 0.000 0.498 162 E N -0.414 119.860 120.200 0.124 0.000 2.259 162 E HA 0.096 4.446 4.350 0.000 0.000 0.257 162 E C -0.149 176.721 176.600 0.450 0.000 0.998 162 E CA -0.709 55.801 56.400 0.183 0.000 0.866 162 E CB 0.593 30.189 29.700 -0.173 0.000 1.220 162 E HN 0.260 nan 8.360 nan 0.000 0.415 163 W N 0.818 122.591 121.300 0.788 0.000 3.077 163 W HA 0.087 4.747 4.660 0.000 0.000 0.245 163 W C -0.143 176.327 176.519 -0.082 0.000 1.316 163 W CA 0.517 58.037 57.345 0.293 0.000 1.537 163 W CB 0.162 29.802 29.460 0.300 0.000 1.131 163 W HN 0.394 nan 8.180 nan 0.000 0.695 164 D N 1.043 120.925 120.400 -0.864 0.000 2.760 164 D HA 0.080 4.720 4.640 0.000 0.000 0.314 164 D C -0.596 175.576 176.300 -0.213 0.000 1.464 164 D CA -0.327 53.189 54.000 -0.807 0.000 0.797 164 D CB -0.137 39.794 40.800 -1.450 0.000 1.149 164 D HN -0.267 nan 8.370 nan 0.000 0.455 165 D N -0.668 119.735 120.400 0.004 0.000 2.341 165 D HA -0.155 4.485 4.640 0.000 0.000 0.233 165 D C 1.417 177.654 176.300 -0.105 0.000 1.270 165 D CA 0.406 54.358 54.000 -0.079 0.000 0.883 165 D CB 0.400 41.002 40.800 -0.330 0.000 1.207 165 D HN 0.315 nan 8.370 nan 0.000 0.471 166 Y N -1.620 118.650 120.300 -0.049 0.000 2.352 166 Y HA -0.104 4.446 4.550 0.000 0.000 0.292 166 Y C 2.168 178.016 175.900 -0.088 0.000 1.136 166 Y CA 1.245 59.316 58.100 -0.049 0.000 1.227 166 Y CB -1.572 36.856 38.460 -0.054 0.000 0.991 166 Y HN 0.360 nan 8.280 nan 0.000 0.545 167 T N -2.603 111.282 114.554 -1.115 0.000 2.685 167 T HA -0.331 4.019 4.350 0.000 0.000 0.268 167 T C 1.233 175.595 174.700 -0.563 0.000 1.034 167 T CA 1.784 63.355 62.100 -0.881 0.000 1.149 167 T CB -1.244 66.988 68.868 -1.060 0.000 0.860 167 T HN 0.641 nan 8.240 nan 0.000 0.449 168 W N 2.275 123.401 121.300 -0.291 0.000 2.721 168 W HA 0.175 4.835 4.660 0.000 0.000 0.245 168 W C 2.671 179.152 176.519 -0.062 0.000 1.276 168 W CA -0.002 57.240 57.345 -0.172 0.000 1.342 168 W CB -0.417 28.939 29.460 -0.174 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 1.626 177.682 176.000 0.094 0.000 0.977 169 Q CA 1.626 57.491 55.803 0.102 0.000 0.850 169 Q CB -0.531 28.256 28.738 0.082 0.000 0.901 169 Q HN 0.174 nan 8.270 nan 0.000 0.429 170 S N -0.778 114.936 115.700 0.022 0.000 3.524 170 S HA -0.250 4.220 4.470 0.000 0.000 0.377 170 S C 0.611 175.231 174.600 0.034 0.000 0.949 170 S CA 0.266 58.465 58.200 -0.002 0.000 1.264 170 S CB -1.155 62.052 63.200 0.011 0.000 0.918 170 S HN 0.503 nan 8.310 nan 0.000 0.517 171 A N 1.094 123.931 122.820 0.027 0.000 2.067 171 A HA 0.334 4.654 4.320 0.000 0.000 0.217 171 A C 2.203 179.802 177.584 0.024 0.000 1.156 171 A CA 1.287 53.345 52.037 0.034 0.000 0.683 171 A CB -0.272 18.747 19.000 0.031 0.000 0.808 171 A HN 1.034 nan 8.150 nan 0.000 0.455 172 S N -1.004 114.701 115.700 0.009 0.000 2.666 172 S HA 0.210 4.681 4.470 0.000 0.000 0.239 172 S C -0.088 174.517 174.600 0.007 0.000 1.031 172 S CA -0.417 57.788 58.200 0.008 0.000 1.015 172 S CB -0.071 63.127 63.200 -0.003 0.000 0.981 172 S HN 0.528 nan 8.310 nan 0.000 0.547 173 N N 2.765 121.464 118.700 -0.002 0.000 2.392 173 N HA 0.417 5.157 4.740 0.000 0.000 0.283 173 N C -2.980 172.543 175.510 0.021 0.000 1.003 173 N CA -1.718 51.331 53.050 -0.003 0.000 0.892 173 N CB 1.486 39.929 38.487 -0.074 0.000 1.193 173 N HN -0.007 nan 8.380 nan 0.000 0.487 174 P HA 0.080 nan 4.420 nan 0.000 0.267 174 P C -0.957 176.323 177.300 -0.034 0.000 1.209 174 P CA -0.082 63.027 63.100 0.016 0.000 0.763 174 P CB 0.554 32.263 31.700 0.015 0.000 0.816 175 S N 2.196 117.872 115.700 -0.041 0.000 2.569 175 S HA 0.677 5.147 4.470 0.000 0.000 0.280 175 S C -0.737 173.778 174.600 -0.142 0.000 1.111 175 S CA -0.753 57.366 58.200 -0.135 0.000 0.887 175 S CB 1.417 64.538 63.200 -0.131 0.000 1.095 175 S HN 0.167 nan 8.310 nan 0.000 0.476 176 V N 1.518 121.306 119.914 -0.211 0.000 2.555 176 V HA 0.668 4.788 4.120 0.000 0.000 0.302 176 V C -1.241 174.839 176.094 -0.024 0.000 1.038 176 V CA -0.800 61.473 62.300 -0.044 0.000 0.887 176 V CB 0.680 32.480 31.823 -0.038 0.000 0.991 176 V HN 0.819 nan 8.190 nan 0.000 0.434 177 F N 5.420 125.497 119.950 0.212 0.000 2.426 177 F HA 0.804 5.331 4.527 0.000 0.000 0.348 177 F C -0.171 175.806 175.800 0.295 0.000 1.124 177 F CA -0.667 57.449 58.000 0.193 0.000 1.008 177 F CB 1.410 40.468 39.000 0.097 0.000 1.139 177 F HN 0.610 nan 8.300 nan 0.000 0.452 178 F N -0.004 120.071 119.950 0.207 0.000 2.675 178 F HA 0.741 5.268 4.527 0.000 0.000 0.324 178 F C -1.166 174.714 175.800 0.133 0.000 1.106 178 F CA -1.820 56.275 58.000 0.157 0.000 0.970 178 F CB 1.192 40.276 39.000 0.139 0.000 1.385 178 F HN 0.090 nan 8.300 nan 0.000 0.489 179 K N 1.420 121.902 120.400 0.137 0.000 2.130 179 K HA 0.530 4.850 4.320 0.000 0.000 0.268 179 K C -0.864 175.733 176.600 -0.004 0.000 0.983 179 K CA -1.035 55.255 56.287 0.005 0.000 0.893 179 K CB 2.293 34.840 32.500 0.079 0.000 1.066 179 K HN 0.540 nan 8.250 nan 0.000 0.450 180 V N 2.054 121.921 119.914 -0.077 0.000 2.720 180 V HA -0.019 4.101 4.120 0.000 0.000 0.307 180 V C 1.466 177.599 176.094 0.066 0.000 1.071 180 V CA 1.905 64.196 62.300 -0.015 0.000 1.199 180 V CB 0.273 32.075 31.823 -0.035 0.000 0.900 180 V HN 1.205 nan 8.190 nan 0.000 0.494 181 G N 3.601 112.464 108.800 0.105 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 0.028 174.998 174.900 0.117 0.000 1.015 181 G CA 0.146 45.300 45.100 0.089 0.000 0.621 181 G HN 0.652 nan 8.290 nan 0.000 0.506 182 D N -0.003 120.506 120.400 0.181 0.000 2.506 182 D HA 0.682 5.322 4.640 0.000 0.000 0.272 182 D C 0.129 176.586 176.300 0.262 0.000 1.214 182 D CA 0.363 54.485 54.000 0.202 0.000 1.067 182 D CB 1.068 42.008 40.800 0.232 0.000 1.117 182 D HN 0.089 nan 8.370 nan 0.000 0.578 183 T N -0.765 113.877 114.554 0.146 0.000 2.893 183 T HA 0.522 4.872 4.350 0.000 0.000 0.291 183 T C -0.892 173.681 174.700 -0.211 0.000 1.028 183 T CA -0.556 61.521 62.100 -0.038 0.000 0.995 183 T CB 0.983 69.836 68.868 -0.025 0.000 1.051 183 T HN 0.292 nan 8.240 nan 0.000 0.470 184 S N 2.784 118.193 115.700 -0.484 0.000 2.536 184 S HA 0.856 5.326 4.470 0.000 0.000 0.298 184 S C -0.944 173.624 174.600 -0.053 0.000 1.083 184 S CA -0.841 57.129 58.200 -0.383 0.000 0.995 184 S CB 1.587 64.216 63.200 -0.953 0.000 1.058 184 S HN 0.805 nan 8.310 nan 0.000 0.488 185 R N 2.068 122.641 120.500 0.122 0.000 2.548 185 R HA 0.693 5.033 4.340 0.000 0.000 0.280 185 R C -1.577 174.898 176.300 0.292 0.000 1.061 185 R CA -0.555 55.624 56.100 0.132 0.000 0.915 185 R CB 0.763 31.078 30.300 0.026 0.000 1.210 185 R HN 0.769 nan 8.270 nan 0.000 0.442 186 F N 0.229 120.213 119.950 0.057 0.000 2.831 186 F HA 0.784 5.311 4.527 0.000 0.000 0.318 186 F C -1.224 174.627 175.800 0.086 0.000 1.174 186 F CA -0.830 57.212 58.000 0.069 0.000 0.918 186 F CB 1.322 40.373 39.000 0.085 0.000 1.364 186 F HN 0.504 nan 8.300 nan 0.000 0.475 187 S N 0.872 116.708 115.700 0.226 0.000 2.540 187 S HA 0.764 5.234 4.470 0.000 0.000 0.275 187 S C -1.651 173.050 174.600 0.169 0.000 1.123 187 S CA -0.204 58.025 58.200 0.048 0.000 0.907 187 S CB 1.514 64.715 63.200 0.001 0.000 1.081 187 S HN 2.050 nan 8.310 nan 0.000 0.476 188 V N 2.113 122.117 119.914 0.150 0.000 2.555 188 V HA 0.832 4.952 4.120 0.000 0.000 0.302 188 V C -2.696 173.495 176.094 0.162 0.000 1.038 188 V CA -2.295 60.118 62.300 0.189 0.000 0.887 188 V CB 1.476 33.449 31.823 0.249 0.000 0.991 188 V HN 0.874 nan 8.190 nan 0.000 0.434 189 P HA 0.070 nan 4.420 nan 0.000 0.271 189 P C -0.929 176.487 177.300 0.193 0.000 1.244 189 P CA 0.002 63.200 63.100 0.164 0.000 0.793 189 P CB 0.204 31.975 31.700 0.119 0.000 0.984 190 Y N 1.585 121.924 120.300 0.065 0.000 2.697 190 Y HA 0.146 4.696 4.550 0.000 0.000 0.349 190 Y C 0.962 176.845 175.900 -0.029 0.000 1.120 190 Y CA -0.289 57.794 58.100 -0.029 0.000 1.468 190 Y CB -0.339 38.001 38.460 -0.200 0.000 1.182 190 Y HN 0.115 nan 8.280 nan 0.000 0.525 191 V N 3.887 123.634 119.914 -0.279 0.000 3.620 191 V HA 0.370 4.490 4.120 0.000 0.000 0.286 191 V C 1.104 176.945 176.094 -0.422 0.000 1.288 191 V CA 0.141 62.276 62.300 -0.276 0.000 1.178 191 V CB -1.236 30.573 31.823 -0.023 0.000 0.986 191 V HN 0.924 nan 8.190 nan 0.000 0.431 192 G N -0.006 108.201 108.800 -0.987 0.000 2.554 192 G HA2 0.322 4.282 3.960 0.000 0.000 0.238 192 G HA3 0.322 4.282 3.960 0.000 0.000 0.238 192 G C 0.549 175.220 174.900 -0.381 0.000 1.259 192 G CA -0.273 44.504 45.100 -0.539 0.000 0.843 192 G HN 0.373 nan 8.290 nan 0.000 0.582 193 L N 1.015 122.155 121.223 -0.138 0.000 2.179 193 L HA 0.129 4.469 4.340 0.000 0.000 0.208 193 L C 2.222 179.054 176.870 -0.063 0.000 1.096 193 L CA 0.994 55.774 54.840 -0.099 0.000 0.779 193 L CB -0.521 41.494 42.059 -0.073 0.000 0.922 193 L HN 0.618 nan 8.230 nan 0.000 0.443 194 A N -0.788 122.018 122.820 -0.023 0.000 2.829 194 A HA 0.315 4.635 4.320 0.000 0.000 0.248 194 A C 1.511 179.121 177.584 0.043 0.000 1.654 194 A CA 0.107 52.135 52.037 -0.014 0.000 0.860 194 A CB 0.192 19.169 19.000 -0.038 0.000 1.696 194 A HN 0.014 nan 8.150 nan 0.000 0.576 195 S N -1.062 114.606 115.700 -0.053 0.000 2.478 195 S HA 0.466 4.936 4.470 0.000 0.000 0.222 195 S C 0.596 175.082 174.600 -0.191 0.000 1.008 195 S CA 0.625 58.760 58.200 -0.108 0.000 0.928 195 S CB -0.089 62.980 63.200 -0.220 0.000 0.781 195 S HN 1.136 nan 8.310 nan 0.000 0.518 196 A N 0.134 122.874 122.820 -0.133 0.000 2.593 196 A HA 0.719 5.039 4.320 0.000 0.000 0.290 196 A C -1.824 175.860 177.584 0.166 0.000 1.126 196 A CA -0.618 51.358 52.037 -0.102 0.000 0.695 196 A CB 0.595 19.541 19.000 -0.090 0.000 1.290 196 A HN 0.126 nan 8.150 nan 0.000 0.414 197 Y N 1.461 121.866 120.300 0.176 0.000 2.304 197 Y HA 0.244 4.794 4.550 0.000 0.000 0.328 197 Y C 0.869 176.889 175.900 0.200 0.000 1.123 197 Y CA -0.918 57.268 58.100 0.143 0.000 1.218 197 Y CB 0.798 39.293 38.460 0.058 0.000 1.207 197 Y HN 0.602 nan 8.280 nan 0.000 0.495 198 N N 2.339 121.221 118.700 0.302 0.000 2.430 198 N HA 0.039 4.779 4.740 0.000 0.000 0.265 198 N C 0.088 175.678 175.510 0.133 0.000 1.100 198 N CA -0.165 53.076 53.050 0.320 0.000 0.961 198 N CB 0.944 39.593 38.487 0.270 0.000 1.075 198 N HN 0.688 nan 8.380 nan 0.000 0.478 199 C N 2.797 122.156 119.300 0.099 0.000 2.448 199 C HA 0.103 4.563 4.460 0.000 0.000 0.280 199 C C 0.313 174.884 174.990 -0.698 0.000 1.398 199 C CA 0.592 59.477 59.018 -0.221 0.000 1.774 199 C CB -1.132 26.532 27.740 -0.127 0.000 1.888 199 C HN 0.580 nan 8.230 nan 0.000 0.519 200 F N -2.169 117.812 119.950 0.052 0.000 2.626 200 F HA 0.500 5.027 4.527 0.000 0.000 0.311 200 F C -0.669 175.204 175.800 0.121 0.000 1.088 200 F CA -1.039 56.983 58.000 0.037 0.000 0.949 200 F CB 1.292 40.285 39.000 -0.010 0.000 1.322 200 F HN -0.121 nan 8.300 nan 0.000 0.461 201 Y N 1.854 122.202 120.300 0.081 0.000 2.287 201 Y HA 0.315 4.865 4.550 0.000 0.000 0.325 201 Y C -1.259 174.578 175.900 -0.106 0.000 1.139 201 Y CA -1.748 56.356 58.100 0.007 0.000 1.167 201 Y CB 1.184 39.627 38.460 -0.028 0.000 1.158 201 Y HN 0.615 nan 8.280 nan 0.000 0.434 202 D N 3.964 124.107 120.400 -0.427 0.000 2.639 202 D HA 0.547 5.187 4.640 0.000 0.000 0.233 202 D C 0.055 176.023 176.300 -0.553 0.000 1.161 202 D CA 0.477 54.269 54.000 -0.347 0.000 1.003 202 D CB -0.133 40.629 40.800 -0.063 0.000 1.034 202 D HN 0.812 nan 8.370 nan 0.000 0.514 203 G N 0.499 108.623 108.800 -1.125 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 -1.682 172.821 174.900 -0.662 0.000 1.341 203 G CA -0.771 43.791 45.100 -0.895 0.000 0.784 203 G HN 0.182 nan 8.290 nan 0.000 0.497 204 Y N -1.022 119.408 120.300 0.217 0.000 2.662 204 Y HA 0.471 5.021 4.550 0.000 0.000 0.335 204 Y C 1.578 177.703 175.900 0.374 0.000 1.066 204 Y CA -0.130 58.158 58.100 0.312 0.000 1.116 204 Y CB 2.296 40.860 38.460 0.173 0.000 1.308 204 Y HN 0.535 nan 8.280 nan 0.000 0.502 205 S N -0.849 115.167 115.700 0.527 0.000 2.501 205 S HA 0.088 4.558 4.470 0.000 0.000 0.220 205 S C -0.067 174.817 174.600 0.474 0.000 0.997 205 S CA 0.805 59.245 58.200 0.400 0.000 0.919 205 S CB -0.478 62.895 63.200 0.287 0.000 0.778 205 S HN 0.826 nan 8.310 nan 0.000 0.523 206 H N -0.840 118.353 119.070 0.205 0.000 2.917 206 H HA 0.352 4.908 4.556 0.000 0.000 0.299 206 H C -2.215 173.178 175.328 0.109 0.000 1.418 206 H CA -1.217 54.910 56.048 0.131 0.000 1.138 206 H CB -0.445 29.364 29.762 0.079 0.000 1.830 206 H HN -0.010 nan 8.280 nan 0.000 0.514 207 D N 1.313 121.694 120.400 -0.033 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 54.245 54.000 -0.153 0.000 1.030 207 D CB 0.342 41.110 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 0.787 176.885 176.300 -0.336 0.000 1.008 208 D CA -0.808 52.905 54.000 -0.479 0.000 0.914 208 D CB 1.589 41.977 40.800 -0.686 0.000 1.182 208 D HN 0.080 nan 8.370 nan 0.000 0.451 209 A N 2.141 124.832 122.820 -0.215 0.000 2.123 209 A HA 0.040 4.360 4.320 0.000 0.000 0.214 209 A C 1.148 178.633 177.584 -0.166 0.000 1.152 209 A CA 0.701 52.623 52.037 -0.191 0.000 0.728 209 A CB 0.009 18.935 19.000 -0.123 0.000 0.814 209 A HN 0.542 nan 8.150 nan 0.000 0.464 210 E N -0.581 119.545 120.200 -0.124 0.000 2.714 210 E HA 0.088 4.438 4.350 0.000 0.000 0.219 210 E C 0.147 176.743 176.600 -0.006 0.000 0.979 210 E CA 0.015 56.382 56.400 -0.054 0.000 1.092 210 E CB 0.129 29.819 29.700 -0.016 0.000 1.049 210 E HN 0.354 nan 8.360 nan 0.000 0.487 211 T N 0.693 115.225 114.554 -0.037 0.000 2.813 211 T HA 0.073 4.423 4.350 0.000 0.000 0.297 211 T C 0.619 175.465 174.700 0.243 0.000 1.036 211 T CA -0.230 61.945 62.100 0.125 0.000 1.044 211 T CB 0.865 69.819 68.868 0.142 0.000 0.993 211 T HN -0.156 nan 8.240 nan 0.000 0.535 212 Q N 0.945 120.915 119.800 0.283 0.000 2.697 212 Q HA 0.277 4.617 4.340 0.000 0.000 0.196 212 Q C -1.041 175.236 176.000 0.461 0.000 1.121 212 Q CA 0.040 56.025 55.803 0.303 0.000 1.151 212 Q CB 0.433 29.298 28.738 0.211 0.000 1.250 212 Q HN 0.800 nan 8.270 nan 0.000 0.658 213 Y N -1.884 118.516 120.300 0.166 0.000 2.479 213 Y HA 0.470 5.020 4.550 0.000 0.000 0.338 213 Y C 0.026 175.920 175.900 -0.009 0.000 1.055 213 Y CA 0.528 58.619 58.100 -0.015 0.000 1.023 213 Y CB 1.252 39.720 38.460 0.013 0.000 1.287 213 Y HN 0.789 nan 8.280 nan 0.000 0.447 214 G N 3.872 112.352 108.800 -0.533 0.000 2.384 214 G HA2 -0.220 3.740 3.960 0.000 0.000 0.200 214 G HA3 -0.220 3.740 3.960 0.000 0.000 0.200 214 G C -0.294 174.601 174.900 -0.008 0.000 1.205 214 G CA -0.123 44.677 45.100 -0.500 0.000 1.116 214 G HN 0.768 nan 8.290 nan 0.000 0.547 215 I N 1.685 122.241 120.570 -0.024 0.000 2.406 215 I HA 0.035 4.205 4.170 0.000 0.000 0.249 215 I C 3.093 179.196 176.117 -0.024 0.000 1.122 215 I CA 2.555 63.856 61.300 0.002 0.000 1.431 215 I CB -0.341 37.619 38.000 -0.068 0.000 1.087 215 I HN 0.711 nan 8.210 nan 0.000 0.424 216 T N -0.875 113.667 114.554 -0.021 0.000 2.792 216 T HA -0.244 4.106 4.350 0.000 0.000 0.268 216 T C 1.886 176.600 174.700 0.023 0.000 1.059 216 T CA 1.507 63.596 62.100 -0.017 0.000 1.136 216 T CB -0.951 67.917 68.868 0.001 0.000 0.846 216 T HN 0.350 nan 8.240 nan 0.000 0.489 217 V N -0.796 119.151 119.914 0.055 0.000 3.306 217 V HA 0.231 4.351 4.120 0.000 0.000 0.264 217 V C 1.721 177.832 176.094 0.027 0.000 1.149 217 V CA 0.849 63.206 62.300 0.094 0.000 1.143 217 V CB -0.241 31.662 31.823 0.133 0.000 0.767 217 V HN 0.342 nan 8.190 nan 0.000 0.476 218 L N 0.273 121.464 121.223 -0.053 0.000 2.467 218 L HA 0.476 4.817 4.340 0.000 0.000 0.213 218 L C 0.704 177.557 176.870 -0.029 0.000 1.053 218 L CA 0.701 55.462 54.840 -0.130 0.000 0.847 218 L CB -0.218 41.666 42.059 -0.293 0.000 1.075 218 L HN 0.321 nan 8.230 nan 0.000 0.479 219 N N 0.223 118.908 118.700 -0.024 0.000 2.521 219 N HA 0.160 4.900 4.740 0.000 0.000 0.236 219 N C -0.772 174.725 175.510 -0.022 0.000 1.067 219 N CA 0.212 53.236 53.050 -0.043 0.000 0.939 219 N CB 0.006 38.426 38.487 -0.111 0.000 1.201 219 N HN 0.226 nan 8.380 nan 0.000 0.511 220 H N 1.840 120.848 119.070 -0.104 0.000 3.038 220 H HA 0.160 4.716 4.556 0.000 0.000 0.223 220 H C 0.479 175.759 175.328 -0.080 0.000 1.400 220 H CA -0.217 55.774 56.048 -0.095 0.000 1.153 220 H CB 0.309 30.023 29.762 -0.080 0.000 2.234 220 H HN 0.254 nan 8.280 nan 0.000 0.541 221 M N 0.243 119.844 119.600 0.001 0.000 2.686 221 M HA 0.195 4.675 4.480 0.000 0.000 0.246 221 M C 1.428 177.751 176.300 0.038 0.000 1.096 221 M CA 1.032 56.357 55.300 0.043 0.000 1.076 221 M CB -1.278 31.324 32.600 0.003 0.000 1.504 221 M HN 0.615 nan 8.290 nan 0.000 0.524 222 G N 0.999 109.752 108.800 -0.078 0.000 2.584 222 G HA2 -0.180 3.780 3.960 0.000 0.000 0.229 222 G HA3 -0.180 3.780 3.960 0.000 0.000 0.229 222 G C -0.297 174.483 174.900 -0.200 0.000 1.320 222 G CA -0.030 44.975 45.100 -0.157 0.000 0.891 222 G HN 0.812 nan 8.290 nan 0.000 0.573 223 S N -1.621 113.944 115.700 -0.224 0.000 2.661 223 S HA 0.783 5.253 4.470 0.000 0.000 0.285 223 S C -0.519 174.010 174.600 -0.118 0.000 1.138 223 S CA 0.318 58.398 58.200 -0.199 0.000 0.855 223 S CB 2.156 65.251 63.200 -0.175 0.000 1.136 223 S HN 1.826 nan 8.310 nan 0.000 0.484 224 M N 2.134 121.706 119.600 -0.046 0.000 2.243 224 M HA 0.765 5.245 4.480 0.000 0.000 0.324 224 M C -0.946 175.223 176.300 -0.219 0.000 1.031 224 M CA -0.431 54.843 55.300 -0.044 0.000 0.949 224 M CB 1.535 34.205 32.600 0.116 0.000 1.615 224 M HN 1.023 nan 8.290 nan 0.000 0.430 225 A N 4.700 127.323 122.820 -0.328 0.000 2.342 225 A HA 0.866 5.186 4.320 0.000 0.000 0.323 225 A C -1.668 175.775 177.584 -0.235 0.000 1.125 225 A CA -0.518 51.417 52.037 -0.169 0.000 0.785 225 A CB 0.662 19.609 19.000 -0.088 0.000 1.221 225 A HN 0.816 nan 8.150 nan 0.000 0.463 226 F N 0.838 121.055 119.950 0.445 0.000 2.561 226 F HA 0.840 5.367 4.527 0.000 0.000 0.321 226 F C 0.592 176.539 175.800 0.246 0.000 1.065 226 F CA -0.508 57.682 58.000 0.317 0.000 0.934 226 F CB 2.244 41.383 39.000 0.233 0.000 1.215 226 F HN 0.844 nan 8.300 nan 0.000 0.471 227 R N 1.054 121.664 120.500 0.183 0.000 2.716 227 R HA 0.697 5.037 4.340 0.000 0.000 0.271 227 R C -2.222 174.051 176.300 -0.045 0.000 1.028 227 R CA -0.860 55.231 56.100 -0.015 0.000 0.883 227 R CB 1.348 31.312 30.300 -0.560 0.000 1.250 227 R HN 0.660 nan 8.270 nan 0.000 0.465 228 I N 2.255 122.803 120.570 -0.036 0.000 2.428 228 I HA 0.176 4.346 4.170 0.000 0.000 0.296 228 I C 0.911 177.046 176.117 0.031 0.000 0.985 228 I CA -0.824 60.446 61.300 -0.050 0.000 1.260 228 I CB 2.092 40.032 38.000 -0.099 0.000 1.389 228 I HN 0.507 nan 8.210 nan 0.000 0.484 229 V N 4.160 124.110 119.914 0.061 0.000 2.878 229 V HA -0.073 4.047 4.120 0.000 0.000 0.250 229 V C 0.688 176.897 176.094 0.193 0.000 1.075 229 V CA 0.658 63.064 62.300 0.175 0.000 1.096 229 V CB -0.812 31.117 31.823 0.178 0.000 0.724 229 V HN 0.724 nan 8.190 nan 0.000 0.467 230 N N 1.276 120.010 118.700 0.056 0.000 2.441 230 N HA 0.061 4.801 4.740 0.000 0.000 0.251 230 N C 0.281 175.761 175.510 -0.051 0.000 1.242 230 N CA 0.152 53.208 53.050 0.010 0.000 0.898 230 N CB 0.309 38.776 38.487 -0.034 0.000 1.100 230 N HN 0.332 nan 8.380 nan 0.000 0.443 231 E N 0.543 120.734 120.200 -0.015 0.000 2.405 231 E HA 0.027 4.377 4.350 0.000 0.000 0.253 231 E C -0.119 176.379 176.600 -0.171 0.000 1.257 231 E CA -0.230 56.126 56.400 -0.073 0.000 0.960 231 E CB 0.156 29.830 29.700 -0.044 0.000 1.077 231 E HN 0.718 nan 8.360 nan 0.000 0.512 232 H N -1.274 117.694 119.070 -0.170 0.000 2.525 232 H HA 0.288 4.844 4.556 0.000 0.000 0.339 232 H C -0.396 174.845 175.328 -0.145 0.000 1.109 232 H CA -0.592 55.342 56.048 -0.190 0.000 1.352 232 H CB 0.704 30.343 29.762 -0.205 0.000 1.461 232 H HN 0.106 nan 8.280 nan 0.000 0.533 233 D N 1.573 121.869 120.400 -0.174 0.000 2.506 233 D HA -0.020 4.620 4.640 0.000 0.000 0.272 233 D C 1.129 177.347 176.300 -0.137 0.000 1.214 233 D CA -0.534 53.342 54.000 -0.207 0.000 1.067 233 D CB 0.856 41.449 40.800 -0.345 0.000 1.117 233 D HN 0.901 nan 8.370 nan 0.000 0.578 234 E N -0.256 119.840 120.200 -0.173 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 -0.146 0.000 0.984 234 E CA 0.757 57.107 56.400 -0.084 0.000 0.806 234 E CB 0.128 29.814 29.700 -0.024 0.000 0.750 234 E HN 0.496 nan 8.360 nan 0.000 0.458 235 H N -0.400 118.602 119.070 -0.114 0.000 2.497 235 H HA 0.430 4.986 4.556 0.000 0.000 0.331 235 H C -0.333 174.937 175.328 -0.096 0.000 1.457 235 H CA -0.676 55.299 56.048 -0.122 0.000 1.459 235 H CB 0.518 30.175 29.762 -0.176 0.000 1.728 235 H HN -0.147 nan 8.280 nan 0.000 0.691 236 K N 0.004 120.469 120.400 0.108 0.000 2.156 236 K HA 0.345 4.665 4.320 0.000 0.000 0.250 236 K C -1.174 175.491 176.600 0.109 0.000 0.955 236 K CA -0.570 55.730 56.287 0.021 0.000 0.855 236 K CB 1.490 33.979 32.500 -0.018 0.000 1.101 236 K HN 0.694 nan 8.250 nan 0.000 0.434 237 T N 3.237 117.814 114.554 0.038 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 -0.016 0.000 1.000 237 T CA -0.686 61.441 62.100 0.045 0.000 0.989 237 T CB 0.904 69.812 68.868 0.068 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 -0.332 176.515 176.870 -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 3.793 123.679 119.914 -0.047 0.000 2.448 239 V HA 0.486 4.606 4.120 0.000 0.000 0.295 239 V C -0.195 175.858 176.094 -0.067 0.000 1.025 239 V CA -0.923 61.348 62.300 -0.049 0.000 0.859 239 V CB 1.891 33.683 31.823 -0.051 0.000 0.988 239 V HN 0.678 nan 8.190 nan 0.000 0.431 240 K N 5.222 125.580 120.400 -0.070 0.000 2.323 240 K HA 0.654 4.974 4.320 0.000 0.000 0.259 240 K C -1.209 175.316 176.600 -0.125 0.000 0.947 240 K CA -0.471 55.752 56.287 -0.106 0.000 0.819 240 K CB 1.340 33.784 32.500 -0.092 0.000 1.109 240 K HN 0.630 nan 8.250 nan 0.000 0.429 241 I N 4.520 124.957 120.570 -0.221 0.000 2.336 241 I HA 0.341 4.511 4.170 0.000 0.000 0.292 241 I C -0.047 175.882 176.117 -0.314 0.000 0.991 241 I CA -0.742 60.390 61.300 -0.281 0.000 1.227 241 I CB 1.470 39.133 38.000 -0.562 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 -0.189 0.000 2.360 242 R HA 0.547 4.887 4.340 0.000 0.000 0.318 242 R C -1.222 174.931 176.300 -0.246 0.000 0.950 242 R CA -0.676 55.266 56.100 -0.262 0.000 0.837 242 R CB 2.107 32.326 30.300 -0.135 0.000 1.165 242 R HN 0.336 nan 8.270 nan 0.000 0.458 243 V N 4.952 124.647 119.914 -0.364 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 61.659 62.300 -0.176 0.000 0.889 243 V CB 0.625 32.333 31.823 -0.192 0.000 0.985 243 V HN 0.572 nan 8.190 nan 0.000 0.459 244 Y N 3.464 123.814 120.300 0.084 0.000 2.387 244 Y HA 0.554 5.104 4.550 0.000 0.000 0.336 244 Y C 0.295 176.259 175.900 0.108 0.000 1.067 244 Y CA -0.541 57.596 58.100 0.062 0.000 1.114 244 Y CB 1.324 39.779 38.460 -0.009 0.000 1.208 244 Y HN 0.630 nan 8.280 nan 0.000 0.458 245 H N 3.794 122.895 119.070 0.051 0.000 2.589 245 H HA 0.514 5.070 4.556 0.000 0.000 0.351 245 H C -1.459 173.752 175.328 -0.195 0.000 1.074 245 H CA -0.975 54.975 56.048 -0.163 0.000 1.203 245 H CB 1.561 31.238 29.762 -0.142 0.000 1.558 245 H HN 0.817 nan 8.280 nan 0.000 0.522 246 R N 3.533 123.563 120.500 -0.783 0.000 2.439 246 R HA 0.583 4.923 4.340 0.000 0.000 0.310 246 R C -1.123 174.688 176.300 -0.815 0.000 0.955 246 R CA -0.726 55.029 56.100 -0.576 0.000 0.853 246 R CB 1.197 31.277 30.300 -0.368 0.000 1.171 246 R HN 0.668 nan 8.270 nan 0.000 0.449 247 A N 4.764 127.202 122.820 -0.638 0.000 2.409 247 A HA 0.327 4.647 4.320 0.000 0.000 0.262 247 A C -0.666 176.682 177.584 -0.394 0.000 1.113 247 A CA -0.317 51.343 52.037 -0.629 0.000 0.790 247 A CB 0.315 18.762 19.000 -0.922 0.000 1.046 247 A HN 0.793 nan 8.150 nan 0.000 0.496 248 K N 1.460 121.660 120.400 -0.332 0.000 2.422 248 K HA 0.609 4.930 4.320 0.000 0.000 0.251 248 K C -0.907 175.433 176.600 -0.434 0.000 0.933 248 K CA -0.913 55.093 56.287 -0.468 0.000 0.798 248 K CB 1.129 33.243 32.500 -0.644 0.000 1.238 248 K HN 0.848 nan 8.250 nan 0.000 0.428 249 H N -0.977 118.100 119.070 0.012 0.000 2.960 249 H HA -0.112 4.444 4.556 0.000 0.000 0.325 249 H C -0.725 174.628 175.328 0.042 0.000 1.301 249 H CA -0.122 55.938 56.048 0.020 0.000 1.190 249 H CB -1.655 28.126 29.762 0.031 0.000 1.462 249 H HN 0.317 nan 8.280 nan 0.000 0.442 250 V N 0.799 120.774 119.914 0.102 0.000 2.686 250 V HA 0.177 4.297 4.120 0.000 0.000 0.295 250 V C 0.777 176.836 176.094 -0.058 0.000 1.055 250 V CA 0.313 62.663 62.300 0.084 0.000 1.050 250 V CB 1.701 33.531 31.823 0.011 0.000 0.984 250 V HN 0.452 nan 8.190 nan 0.000 0.482 251 E N 2.128 122.250 120.200 -0.131 0.000 2.278 251 E HA 0.702 5.052 4.350 0.000 0.000 0.272 251 E C -1.030 175.140 176.600 -0.717 0.000 0.890 251 E CA -0.492 55.611 56.400 -0.494 0.000 0.770 251 E CB 1.895 31.309 29.700 -0.477 0.000 1.212 251 E HN 0.881 nan 8.360 nan 0.000 0.415 252 A N 4.519 126.796 122.820 -0.905 0.000 2.371 252 A HA 0.696 5.016 4.320 0.000 0.000 0.311 252 A C -1.513 175.726 177.584 -0.576 0.000 1.068 252 A CA -0.648 50.981 52.037 -0.679 0.000 0.744 252 A CB 1.050 19.336 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 0.256 0.000 1.085 253 W CA -0.786 56.673 57.345 0.190 0.000 1.198 253 W CB 1.143 30.760 29.460 0.262 0.000 1.423 253 W HN 0.589 nan 8.180 nan 0.000 0.532 254 I N 1.657 122.485 120.570 0.430 0.000 7.874 254 I HA -0.216 3.954 4.170 0.000 0.000 0.126 254 I C -2.196 174.070 176.117 0.248 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 -0.159 177.148 177.300 0.012 0.000 1.215 255 P CA 0.191 63.364 63.100 0.122 0.000 0.780 255 P CB 0.833 32.592 31.700 0.098 0.000 0.898 256 R N 0.774 121.232 120.500 -0.069 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 54.697 56.100 -0.104 0.000 0.978 256 R CB 0.707 30.900 30.300 -0.179 0.000 1.215 256 R HN 0.373 nan 8.270 nan 0.000 0.480 257 A N 1.865 124.625 122.820 -0.101 0.000 2.511 257 A HA 0.334 4.654 4.320 0.000 0.000 0.242 257 A C -1.891 175.650 177.584 -0.071 0.000 1.069 257 A CA -0.892 51.097 52.037 -0.080 0.000 0.763 257 A CB -0.654 18.297 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 -0.124 177.159 177.300 -0.028 0.000 1.230 258 P CA -0.473 62.609 63.100 -0.029 0.000 0.788 258 P CB 0.396 32.082 31.700 -0.022 0.000 0.949 259 R N 0.933 121.431 120.500 -0.004 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 -0.113 0.000 1.047 259 R CA 0.184 56.246 56.100 -0.063 0.000 1.018 259 R CB 0.132 30.358 30.300 -0.123 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 -0.151 0.000 1.938 260 A HA 0.204 4.524 4.320 0.000 0.000 0.207 260 A C 0.570 178.044 177.584 -0.183 0.000 1.292 260 A CA 0.101 52.050 52.037 -0.146 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 0.821 121.894 121.223 -0.250 0.000 2.454 261 L HA 0.328 4.668 4.340 0.000 0.000 0.256 261 L C -2.164 174.561 176.870 -0.242 0.000 1.136 261 L CA -2.219 52.485 54.840 -0.228 0.000 0.804 261 L CB 0.143 42.011 42.059 -0.319 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 -1.379 175.852 177.300 -0.116 0.000 1.240 262 P CA -0.057 62.977 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 39.954 38.460 0.065 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 0.118 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 0.137 0.000 2.546 265 S HA 0.665 5.135 4.470 0.000 0.000 0.274 265 S C -1.106 173.523 174.600 0.048 0.000 1.121 265 S CA -0.872 57.378 58.200 0.083 0.000 0.887 265 S CB 1.243 64.493 63.200 0.083 0.000 1.094 265 S HN 0.403 nan 8.310 nan 0.000 0.474 266 I N 3.482 124.060 120.570 0.014 0.000 2.587 266 I HA 0.313 4.483 4.170 0.000 0.000 0.284 266 I C 1.475 177.578 176.117 -0.024 0.000 1.134 266 I CA 1.592 62.875 61.300 -0.029 0.000 1.410 266 I CB 0.494 38.478 38.000 -0.027 0.000 1.392 266 I HN 1.084 nan 8.210 nan 0.000 0.545 267 G N 5.066 113.837 108.800 -0.049 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 0.182 175.073 174.900 -0.015 0.000 0.979 267 G CA -0.202 44.867 45.100 -0.053 0.000 0.641 267 G HN 0.578 nan 8.290 nan 0.000 0.530 268 R N -0.229 120.295 120.500 0.041 0.000 2.854 268 R HA 0.715 5.055 4.340 0.000 0.000 0.271 268 R C 1.003 177.396 176.300 0.154 0.000 0.996 268 R CA -0.129 56.018 56.100 0.079 0.000 0.961 268 R CB 0.333 30.689 30.300 0.093 0.000 1.182 268 R HN 0.458 nan 8.270 nan 0.000 0.479 269 T N -2.529 112.137 114.554 0.186 0.000 3.113 269 T HA 0.000 4.350 4.350 0.000 0.000 0.256 269 T C 0.309 175.163 174.700 0.256 0.000 1.131 269 T CA -0.261 61.992 62.100 0.256 0.000 1.074 269 T CB -0.312 68.713 68.868 0.262 0.000 0.944 269 T HN 0.462 nan 8.240 nan 0.000 0.516 270 N N 3.068 121.884 118.700 0.193 0.000 2.293 270 N HA 0.080 4.820 4.740 0.000 0.000 0.253 270 N C -0.455 175.171 175.510 0.194 0.000 1.248 270 N CA 0.242 53.367 53.050 0.125 0.000 0.845 270 N CB -0.010 38.514 38.487 0.061 0.000 1.073 270 N HN 0.713 nan 8.380 nan 0.000 0.464 271 Y N -0.872 119.459 120.300 0.052 0.000 2.549 271 Y HA 0.702 5.252 4.550 0.000 0.000 0.339 271 Y C -2.481 173.436 175.900 0.029 0.000 1.053 271 Y CA -2.764 55.349 58.100 0.023 0.000 1.105 271 Y CB 0.340 38.794 38.460 -0.009 0.000 1.258 271 Y HN 0.353 nan 8.280 nan 0.000 0.478 272 P HA 0.147 nan 4.420 nan 0.000 0.275 272 P C -1.254 176.094 177.300 0.081 0.000 1.228 272 P CA -0.497 62.655 63.100 0.087 0.000 0.786 272 P CB 1.369 33.126 31.700 0.096 0.000 0.927 273 K N 1.761 122.174 120.400 0.021 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 0.076 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 0.039 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 32.275 31.700 -0.011 0.000 0.795 278 V N 4.029 123.920 119.914 -0.038 0.000 3.354 278 V HA 0.145 4.265 4.120 0.000 0.000 0.258 278 V C 0.627 176.700 176.094 -0.035 0.000 1.159 278 V CA 0.426 62.700 62.300 -0.044 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 -0.031 0.000 2.325 279 I HA 0.262 4.432 4.170 0.000 0.000 0.291 279 I C 0.417 176.523 176.117 -0.018 0.000 1.019 279 I CA -0.232 61.053 61.300 -0.025 0.000 1.302 279 I CB 0.905 38.890 38.000 -0.025 0.000 1.401 279 I HN 0.054 nan 8.210 nan 0.000 0.485 280 K N 6.346 126.738 120.400 -0.014 0.000 2.453 280 K HA -0.011 4.309 4.320 0.000 0.000 0.280 280 K C 0.176 176.770 176.600 -0.009 0.000 1.045 280 K CA 0.212 56.493 56.287 -0.010 0.000 1.059 280 K CB 0.429 32.925 32.500 -0.006 0.000 0.901 280 K HN 0.449 nan 8.250 nan 0.000 0.475 281 K N 3.968 124.363 120.400 -0.009 0.000 2.350 281 K HA 0.046 4.367 4.320 0.000 0.000 0.279 281 K C -0.104 176.491 176.600 -0.009 0.000 1.027 281 K CA -0.362 55.919 56.287 -0.010 0.000 0.969 281 K CB 0.652 33.147 32.500 -0.009 0.000 0.954 281 K HN 0.422 nan 8.250 nan 0.000 0.474 282 R N 2.892 123.385 120.500 -0.012 0.000 2.679 282 R HA -0.042 4.298 4.340 0.000 0.000 0.268 282 R C 0.179 176.472 176.300 -0.011 0.000 1.044 282 R CA 0.344 56.437 56.100 -0.013 0.000 1.105 282 R CB 0.469 30.756 30.300 -0.021 0.000 0.989 282 R HN 0.526 nan 8.270 nan 0.000 0.447 283 K N 2.232 122.627 120.400 -0.009 0.000 2.229 283 K HA 0.234 4.554 4.320 0.000 0.000 0.247 283 K C -0.423 176.170 176.600 -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 32.569 32.500 -0.002 0.000 1.654 283 K HN 0.862 nan 8.250 nan 0.000 0.405 284 G N 2.050 110.838 108.800 -0.019 0.000 2.346 284 G HA2 -0.131 3.829 3.960 0.000 0.000 0.294 284 G HA3 -0.131 3.829 3.960 0.000 0.000 0.294 284 G C -1.307 173.570 174.900 -0.037 0.000 1.294 284 G CA -0.973 44.110 45.100 -0.029 0.000 0.962 284 G HN 0.444 nan 8.290 nan 0.000 0.508 285 D N -0.864 119.506 120.400 -0.051 0.000 2.335 285 D HA 0.151 4.791 4.640 0.000 0.000 0.236 285 D C 1.836 178.095 176.300 -0.068 0.000 1.297 285 D CA -0.040 53.924 54.000 -0.059 0.000 0.906 285 D CB 0.883 41.629 40.800 -0.091 0.000 1.164 285 D HN 0.339 nan 8.370 nan 0.000 0.469 286 I N 0.541 121.073 120.570 -0.063 0.000 2.394 286 I HA -0.250 3.920 4.170 0.000 0.000 0.251 286 I C 1.645 177.697 176.117 -0.108 0.000 1.136 286 I CA 1.202 62.462 61.300 -0.066 0.000 1.425 286 I CB 0.176 38.145 38.000 -0.050 0.000 1.079 286 I HN 0.221 nan 8.210 nan 0.000 0.425 287 K N 0.494 120.815 120.400 -0.131 0.000 2.439 287 K HA 0.034 4.354 4.320 0.000 0.000 0.197 287 K C 0.857 177.242 176.600 -0.358 0.000 1.041 287 K CA 0.048 56.208 56.287 -0.211 0.000 0.970 287 K CB -0.101 32.299 32.500 -0.167 0.000 0.773 287 K HN 0.153 nan 8.250 nan 0.000 0.479 288 S N 0.264 115.808 115.700 -0.261 0.000 2.566 288 S HA 0.075 4.545 4.470 0.000 0.000 0.280 288 S C -0.053 174.352 174.600 -0.325 0.000 1.343 288 S CA -0.251 57.791 58.200 -0.263 0.000 1.036 288 S CB 0.176 63.311 63.200 -0.108 0.000 0.866 288 S HN 0.097 nan 8.310 nan 0.000 0.526 289 Y N 0.000 120.297 120.300 -0.006 0.000 2.660 289 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 289 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 289 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 289 Y HN 0.000 nan 8.280 nan 0.000 0.758