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 1r09_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 18.658 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 29.088 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 0.008 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 0.392 177.980 177.584 0.006 0.000 1.108 41 A CA 0.589 52.631 52.037 0.008 0.000 0.830 41 A CB 0.848 19.853 19.000 0.008 0.000 1.106 41 A HN 0.724 nan 8.150 nan 0.000 0.493 42 T N 2.643 117.201 114.554 0.006 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 0.004 0.000 1.043 42 T HN 0.568 nan 8.240 nan 0.000 0.498 43 M N 5.840 125.443 119.600 0.004 0.000 2.260 43 M HA 0.150 4.630 4.480 0.000 0.000 0.348 43 M C -1.544 174.758 176.300 0.003 0.000 1.342 43 M CA -1.653 53.650 55.300 0.004 0.000 1.040 43 M CB 0.408 33.010 32.600 0.003 0.000 1.810 43 M HN 0.208 nan 8.290 nan 0.000 0.453 44 P HA 0.069 nan 4.420 nan 0.000 0.231 44 P C -0.937 176.364 177.300 0.001 0.000 1.756 44 P CA -0.024 63.078 63.100 0.003 0.000 0.990 44 P CB -0.569 31.134 31.700 0.005 0.000 1.973 45 V N 2.969 122.883 119.914 -0.001 0.000 2.649 45 V HA 0.207 4.327 4.120 0.000 0.000 0.292 45 V C 0.891 176.982 176.094 -0.005 0.000 1.055 45 V CA -0.170 62.129 62.300 -0.003 0.000 1.023 45 V CB 1.156 32.978 31.823 -0.003 0.000 0.992 45 V HN 0.249 nan 8.190 nan 0.000 0.480 46 L N 4.784 126.003 121.223 -0.007 0.000 2.323 46 L HA 0.454 4.794 4.340 0.000 0.000 0.265 46 L C -1.724 175.139 176.870 -0.013 0.000 1.012 46 L CA -1.783 53.051 54.840 -0.010 0.000 0.820 46 L CB 1.834 43.887 42.059 -0.010 0.000 1.334 46 L HN 0.312 nan 8.230 nan 0.000 0.427 47 P HA -0.177 nan 4.420 nan 0.000 0.217 47 P C 1.160 178.449 177.300 -0.018 0.000 1.151 47 P CA 1.344 64.432 63.100 -0.019 0.000 0.849 47 P CB 0.127 31.813 31.700 -0.023 0.000 0.787 48 S N -2.150 113.539 115.700 -0.018 0.000 2.786 48 S HA 0.005 4.475 4.470 0.000 0.000 0.223 48 S C 0.981 175.574 174.600 -0.012 0.000 0.956 48 S CA 0.348 58.538 58.200 -0.017 0.000 0.961 48 S CB -0.709 62.479 63.200 -0.020 0.000 0.784 48 S HN 0.108 nan 8.310 nan 0.000 0.519 49 D N 1.125 121.519 120.400 -0.010 0.000 2.423 49 D HA 0.117 4.757 4.640 0.000 0.000 0.208 49 D C 1.429 177.725 176.300 -0.007 0.000 1.068 49 D CA 0.874 54.870 54.000 -0.006 0.000 0.860 49 D CB 0.704 41.501 40.800 -0.005 0.000 0.992 49 D HN 0.636 nan 8.370 nan 0.000 0.504 50 S N -0.466 115.227 115.700 -0.010 0.000 2.744 50 S HA 0.211 4.681 4.470 0.000 0.000 0.265 50 S C 0.578 175.170 174.600 -0.014 0.000 1.065 50 S CA -0.569 57.624 58.200 -0.012 0.000 1.191 50 S CB 0.265 63.458 63.200 -0.011 0.000 1.150 50 S HN 0.248 nan 8.310 nan 0.000 0.646 51 I N -1.549 119.012 120.570 -0.014 0.000 3.239 51 I HA 0.671 4.841 4.170 0.000 0.000 0.314 51 I C -1.133 174.975 176.117 -0.015 0.000 1.126 51 I CA -1.208 60.083 61.300 -0.016 0.000 0.973 51 I CB 1.684 39.673 38.000 -0.017 0.000 1.252 51 I HN -0.193 nan 8.210 nan 0.000 0.463 52 E N 2.350 122.541 120.200 -0.015 0.000 2.194 52 E HA 0.322 4.672 4.350 0.000 0.000 0.284 52 E C -0.647 175.941 176.600 -0.020 0.000 1.035 52 E CA -0.369 56.022 56.400 -0.015 0.000 0.836 52 E CB 1.417 31.109 29.700 -0.012 0.000 1.070 52 E HN 0.729 nan 8.360 nan 0.000 0.401 53 T N 0.858 115.398 114.554 -0.024 0.000 2.938 53 T HA 0.668 5.018 4.350 0.000 0.000 0.285 53 T C 0.025 174.703 174.700 -0.036 0.000 1.028 53 T CA -1.143 60.938 62.100 -0.032 0.000 1.005 53 T CB 1.545 70.391 68.868 -0.037 0.000 1.157 53 T HN 0.542 nan 8.240 nan 0.000 0.550 54 R N -0.697 119.774 120.500 -0.048 0.000 2.854 54 R HA 0.675 5.015 4.340 0.000 0.000 0.271 54 R C -0.911 175.334 176.300 -0.092 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 32.117 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 0.177 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 39.444 38.487 -0.202 0.000 1.067 61 N HN 0.956 nan 8.380 nan 0.000 0.497 62 G N 0.764 109.190 108.800 -0.623 0.000 2.149 62 G HA2 -0.277 3.683 3.960 0.000 0.000 0.235 62 G HA3 -0.277 3.683 3.960 0.000 0.000 0.235 62 G C 0.841 175.633 174.900 -0.180 0.000 1.018 62 G CA 0.445 45.413 45.100 -0.219 0.000 0.728 62 G HN 0.237 nan 8.290 nan 0.000 0.508 63 S N -0.412 115.134 115.700 -0.257 0.000 2.370 63 S HA -0.108 4.362 4.470 0.000 0.000 0.226 63 S C 1.821 176.375 174.600 -0.076 0.000 1.033 63 S CA 1.763 59.872 58.200 -0.152 0.000 1.011 63 S CB -0.075 63.023 63.200 -0.170 0.000 0.852 63 S HN 0.769 nan 8.310 nan 0.000 0.457 64 E N 0.508 120.669 120.200 -0.066 0.000 2.437 64 E HA 0.008 4.359 4.350 0.000 0.000 0.189 64 E C 0.479 177.116 176.600 0.061 0.000 1.054 64 E CA 0.600 57.007 56.400 0.012 0.000 0.874 64 E CB 0.105 29.823 29.700 0.029 0.000 1.011 64 E HN 0.583 nan 8.360 nan 0.000 0.474 65 T N -2.707 111.869 114.554 0.037 0.000 3.043 65 T HA 0.092 4.442 4.350 0.000 0.000 0.272 65 T C 0.403 175.110 174.700 0.011 0.000 0.990 65 T CA -0.581 61.536 62.100 0.027 0.000 0.897 65 T CB 0.247 69.126 68.868 0.019 0.000 1.111 65 T HN -0.009 nan 8.240 nan 0.000 0.529 66 D N 2.467 122.877 120.400 0.017 0.000 2.443 66 D HA 0.000 4.641 4.640 0.000 0.000 0.239 66 D C 1.878 178.205 176.300 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 -0.007 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 0.019 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 0.065 0.000 1.082 67 V CA 1.956 64.296 62.300 0.067 0.000 1.101 67 V CB -0.540 31.225 31.823 -0.096 0.000 0.693 67 V HN 0.595 nan 8.190 nan 0.000 0.479 68 E N -0.150 120.057 120.200 0.013 0.000 2.150 68 E HA -0.185 4.166 4.350 0.000 0.000 0.193 68 E C 2.060 178.665 176.600 0.009 0.000 0.985 68 E CA 1.751 58.149 56.400 -0.004 0.000 0.814 68 E CB -0.583 29.112 29.700 -0.008 0.000 0.752 68 E HN 0.711 nan 8.360 nan 0.000 0.466 69 C N -0.556 118.771 119.300 0.045 0.000 2.486 69 C HA 0.024 4.484 4.460 0.000 0.000 0.279 69 C C 2.366 177.418 174.990 0.104 0.000 1.302 69 C CA 0.547 59.596 59.018 0.051 0.000 1.720 69 C CB -1.425 26.351 27.740 0.058 0.000 2.030 69 C HN 0.635 nan 8.230 nan 0.000 0.490 70 F N 1.336 121.285 119.950 -0.000 0.000 2.134 70 F HA 0.049 4.576 4.527 0.000 0.000 0.299 70 F C 1.760 177.570 175.800 0.016 0.000 1.097 70 F CA 1.745 59.765 58.000 0.032 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 -0.873 120.343 121.223 -0.012 0.000 2.640 71 L HA 0.248 4.588 4.340 0.000 0.000 0.230 71 L C 1.957 178.705 176.870 -0.204 0.000 1.123 71 L CA 0.501 55.245 54.840 -0.161 0.000 0.900 71 L CB -0.501 41.494 42.059 -0.107 0.000 1.146 71 L HN 0.198 nan 8.230 nan 0.000 0.484 72 G N 1.137 109.851 108.800 -0.143 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 0.543 175.346 174.900 -0.162 0.000 1.222 72 G CA -0.388 44.609 45.100 -0.171 0.000 0.871 72 G HN 0.301 nan 8.290 nan 0.000 0.525 73 R N -0.770 119.638 120.500 -0.153 0.000 2.732 73 R HA 0.765 5.105 4.340 0.000 0.000 0.278 73 R C -0.227 175.994 176.300 -0.131 0.000 0.976 73 R CA -0.824 55.201 56.100 -0.126 0.000 0.963 73 R CB 1.270 31.515 30.300 -0.092 0.000 1.150 73 R HN -0.050 nan 8.270 nan 0.000 0.478 74 A N 1.295 124.048 122.820 -0.112 0.000 2.520 74 A HA 0.459 4.779 4.320 0.000 0.000 0.245 74 A C -0.120 177.482 177.584 0.031 0.000 1.072 74 A CA 0.113 52.113 52.037 -0.061 0.000 0.761 74 A CB 0.009 18.970 19.000 -0.065 0.000 1.004 74 A HN 0.850 nan 8.150 nan 0.000 0.499 75 A N 1.729 124.597 122.820 0.081 0.000 2.374 75 A HA 0.553 4.873 4.320 0.000 0.000 0.317 75 A C -0.063 177.588 177.584 0.110 0.000 1.094 75 A CA -0.360 51.731 52.037 0.092 0.000 0.765 75 A CB 0.841 19.850 19.000 0.016 0.000 1.268 75 A HN 1.519 nan 8.150 nan 0.000 0.438 76 C N 2.681 121.996 119.300 0.025 0.000 2.629 76 C HA 0.423 4.883 4.460 0.000 0.000 0.410 76 C C 1.514 176.384 174.990 -0.200 0.000 1.339 76 C CA 0.457 59.267 59.018 -0.346 0.000 1.810 76 C CB -0.954 26.571 27.740 -0.359 0.000 2.549 76 C HN 1.199 nan 8.230 nan 0.000 0.589 77 V N 2.522 122.316 119.914 -0.200 0.000 3.605 77 V HA 0.403 4.523 4.120 0.000 0.000 0.284 77 V C 0.067 176.129 176.094 -0.053 0.000 1.386 77 V CA 0.592 62.871 62.300 -0.035 0.000 1.053 77 V CB -0.981 30.913 31.823 0.118 0.000 0.857 77 V HN 0.967 nan 8.190 nan 0.000 0.436 78 H N -0.840 117.992 119.070 -0.396 0.000 3.153 78 H HA 0.653 5.209 4.556 0.000 0.000 0.323 78 H C -2.006 173.022 175.328 -0.500 0.000 1.096 78 H CA -0.270 55.450 56.048 -0.545 0.000 1.385 78 H CB 1.892 30.927 29.762 -1.212 0.000 2.027 78 H HN -0.001 nan 8.280 nan 0.000 0.499 79 V N 4.752 124.151 119.914 -0.858 0.000 2.444 79 V HA 0.582 4.702 4.120 0.000 0.000 0.294 79 V C 0.208 175.794 176.094 -0.847 0.000 1.022 79 V CA -0.339 61.550 62.300 -0.686 0.000 0.850 79 V CB 1.443 33.035 31.823 -0.386 0.000 0.992 79 V HN 0.888 nan 8.190 nan 0.000 0.426 80 T N 3.293 117.424 114.554 -0.706 0.000 2.773 80 T HA 0.755 5.105 4.350 0.000 0.000 0.278 80 T C -1.339 173.199 174.700 -0.270 0.000 1.011 80 T CA -0.456 61.376 62.100 -0.446 0.000 1.014 80 T CB 2.018 70.714 68.868 -0.287 0.000 1.293 80 T HN 0.968 nan 8.240 nan 0.000 0.554 81 E N 1.020 121.132 120.200 -0.147 0.000 2.363 81 E HA 0.564 4.914 4.350 0.000 0.000 0.281 81 E C -1.478 175.098 176.600 -0.039 0.000 0.953 81 E CA -0.866 55.472 56.400 -0.103 0.000 0.778 81 E CB 1.519 31.163 29.700 -0.094 0.000 1.220 81 E HN 0.761 nan 8.360 nan 0.000 0.431 82 I N -0.495 120.056 120.570 -0.031 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 60.309 61.300 -0.002 0.000 1.019 82 I CB 2.175 40.215 38.000 0.066 0.000 1.227 82 I HN 0.654 nan 8.210 nan 0.000 0.434 83 Q N 2.448 122.211 119.800 -0.062 0.000 2.433 83 Q HA 0.489 4.829 4.340 0.000 0.000 0.279 83 Q C -1.543 174.371 176.000 -0.143 0.000 1.105 83 Q CA -0.947 54.803 55.803 -0.089 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 -1.651 173.747 175.510 -0.187 0.000 0.983 84 N CA -0.260 52.666 53.050 -0.206 0.000 0.937 84 N CB 0.803 39.192 38.487 -0.164 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 -0.246 0.000 2.578 85 K HA 0.281 4.601 4.320 0.000 0.000 0.287 85 K C -1.509 174.914 176.600 -0.296 0.000 1.010 85 K CA -0.924 55.235 56.287 -0.212 0.000 0.889 85 K CB 0.523 32.913 32.500 -0.185 0.000 1.514 85 K HN 0.182 nan 8.250 nan 0.000 0.424 86 D N 0.754 120.905 120.400 -0.414 0.000 2.434 86 D HA 0.132 4.772 4.640 0.000 0.000 0.252 86 D C 0.492 176.591 176.300 -0.336 0.000 1.185 86 D CA 0.188 53.809 54.000 -0.631 0.000 0.886 86 D CB 1.349 41.601 40.800 -0.913 0.000 1.148 86 D HN 0.615 nan 8.370 nan 0.000 0.483 87 A N 3.514 126.185 122.820 -0.247 0.000 2.251 87 A HA 0.051 4.371 4.320 0.000 0.000 0.209 87 A C 1.165 178.723 177.584 -0.044 0.000 1.187 87 A CA -0.054 51.870 52.037 -0.187 0.000 0.823 87 A CB -0.227 18.649 19.000 -0.207 0.000 0.846 87 A HN 0.543 nan 8.150 nan 0.000 0.486 88 T N 1.000 115.521 114.554 -0.056 0.000 2.822 88 T HA 0.344 4.695 4.350 0.000 0.000 0.288 88 T C 1.344 176.042 174.700 -0.003 0.000 0.991 88 T CA 1.440 63.538 62.100 -0.003 0.000 1.176 88 T CB 0.047 68.899 68.868 -0.027 0.000 0.951 88 T HN 1.374 nan 8.240 nan 0.000 0.526 89 G N 3.341 112.167 108.800 0.043 0.000 2.179 89 G HA2 -0.208 3.752 3.960 0.000 0.000 0.257 89 G HA3 -0.208 3.752 3.960 0.000 0.000 0.257 89 G C -0.015 174.917 174.900 0.054 0.000 1.010 89 G CA -0.426 44.700 45.100 0.044 0.000 0.736 89 G HN 0.625 nan 8.290 nan 0.000 0.513 90 I N 0.423 121.048 120.570 0.092 0.000 2.336 90 I HA 0.400 4.570 4.170 0.000 0.000 0.292 90 I C 0.548 176.777 176.117 0.187 0.000 0.991 90 I CA -1.816 59.547 61.300 0.105 0.000 1.227 90 I CB 1.435 39.467 38.000 0.052 0.000 1.366 90 I HN -0.100 nan 8.210 nan 0.000 0.466 91 D N 3.286 123.764 120.400 0.129 0.000 2.349 91 D HA 0.032 4.672 4.640 0.000 0.000 0.215 91 D C 0.541 176.923 176.300 0.137 0.000 1.016 91 D CA 0.834 54.906 54.000 0.120 0.000 0.870 91 D CB 0.196 41.039 40.800 0.072 0.000 0.917 91 D HN 0.617 nan 8.370 nan 0.000 0.524 92 N N -0.247 118.563 118.700 0.184 0.000 2.701 92 N HA 0.027 4.767 4.740 0.000 0.000 0.258 92 N C 0.321 175.958 175.510 0.211 0.000 1.262 92 N CA -0.241 52.903 53.050 0.157 0.000 0.780 92 N CB 0.367 38.901 38.487 0.079 0.000 1.380 92 N HN 0.007 nan 8.380 nan 0.000 0.548 93 H N 0.747 119.885 119.070 0.113 0.000 2.352 93 H HA -0.175 4.381 4.556 0.000 0.000 0.299 93 H C 2.013 177.223 175.328 -0.196 0.000 1.097 93 H CA 1.247 57.361 56.048 0.111 0.000 1.311 93 H CB 0.469 30.498 29.762 0.444 0.000 1.377 93 H HN 0.430 nan 8.280 nan 0.000 0.504 94 R N 1.692 122.081 120.500 -0.184 0.000 2.081 94 R HA -0.125 4.215 4.340 0.000 0.000 0.235 94 R C 1.902 178.035 176.300 -0.278 0.000 1.131 94 R CA 1.646 57.360 56.100 -0.643 0.000 0.960 94 R CB -0.322 29.762 30.300 -0.359 0.000 0.856 94 R HN 0.353 nan 8.270 nan 0.000 0.436 95 E N -0.849 119.289 120.200 -0.103 0.000 2.268 95 E HA -0.045 4.305 4.350 0.000 0.000 0.195 95 E C 1.008 177.577 176.600 -0.052 0.000 0.995 95 E CA 0.875 57.243 56.400 -0.054 0.000 0.836 95 E CB 0.021 29.715 29.700 -0.010 0.000 0.763 95 E HN 0.504 nan 8.360 nan 0.000 0.491 96 A N 0.884 123.672 122.820 -0.054 0.000 2.278 96 A HA -0.007 4.313 4.320 0.000 0.000 0.212 96 A C 0.275 177.809 177.584 -0.083 0.000 1.213 96 A CA -0.011 51.990 52.037 -0.060 0.000 0.840 96 A CB 0.003 18.968 19.000 -0.057 0.000 0.866 96 A HN 0.088 nan 8.150 nan 0.000 0.489 97 K N -0.854 119.483 120.400 -0.104 0.000 3.069 97 K HA -0.213 4.107 4.320 0.000 0.000 0.267 97 K C 0.638 177.195 176.600 -0.072 0.000 1.082 97 K CA 0.914 57.146 56.287 -0.091 0.000 0.782 97 K CB -2.636 29.831 32.500 -0.055 0.000 1.230 97 K HN 0.560 nan 8.250 nan 0.000 0.488 98 L N -0.666 120.505 121.223 -0.086 0.000 2.191 98 L HA -0.035 4.306 4.340 0.000 0.000 0.212 98 L C 1.157 178.145 176.870 0.197 0.000 1.103 98 L CA 1.486 56.304 54.840 -0.036 0.000 0.769 98 L CB -0.111 41.924 42.059 -0.040 0.000 0.908 98 L HN 0.400 nan 8.230 nan 0.000 0.438 99 F N -2.847 117.214 119.950 0.185 0.000 2.719 99 F HA 0.552 5.079 4.527 0.000 0.000 0.309 99 F C -1.238 174.738 175.800 0.293 0.000 1.138 99 F CA -1.248 56.920 58.000 0.281 0.000 0.943 99 F CB 1.214 40.483 39.000 0.449 0.000 1.304 99 F HN -0.364 nan 8.300 nan 0.000 0.445 100 N N 1.525 120.568 118.700 0.571 0.000 2.406 100 N HA 0.304 5.044 4.740 0.000 0.000 0.283 100 N C -2.153 173.713 175.510 0.594 0.000 1.074 100 N CA -0.435 52.853 53.050 0.396 0.000 0.916 100 N CB 2.508 41.180 38.487 0.309 0.000 1.639 100 N HN 0.901 nan 8.380 nan 0.000 0.485 101 D N -0.173 120.500 120.400 0.454 0.000 2.385 101 D HA 0.497 5.137 4.640 0.000 0.000 0.254 101 D C -0.672 175.898 176.300 0.451 0.000 1.053 101 D CA -0.437 53.785 54.000 0.370 0.000 0.992 101 D CB 1.132 42.066 40.800 0.224 0.000 1.145 101 D HN 0.365 nan 8.370 nan 0.000 0.523 102 W N 0.946 122.325 121.300 0.131 0.000 2.538 102 W HA 0.286 4.946 4.660 0.000 0.000 0.291 102 W C -0.819 175.666 176.519 -0.057 0.000 1.020 102 W CA -1.578 55.794 57.345 0.045 0.000 1.375 102 W CB 0.676 30.163 29.460 0.045 0.000 1.247 102 W HN 0.444 nan 8.180 nan 0.000 0.377 103 K N 6.117 126.443 120.400 -0.123 0.000 2.161 103 K HA 0.013 4.333 4.320 0.000 0.000 0.260 103 K C 0.481 176.642 176.600 -0.732 0.000 1.158 103 K CA 0.251 56.351 56.287 -0.311 0.000 1.172 103 K CB -0.486 31.927 32.500 -0.145 0.000 0.917 103 K HN 0.519 nan 8.250 nan 0.000 0.410 104 I N 4.171 124.127 120.570 -1.023 0.000 2.919 104 I HA -0.194 3.976 4.170 0.000 0.000 0.303 104 I C 0.404 176.012 176.117 -0.849 0.000 1.221 104 I CA 0.797 61.165 61.300 -1.552 0.000 1.444 104 I CB -0.310 37.094 38.000 -0.993 0.000 1.331 104 I HN 0.931 nan 8.210 nan 0.000 0.572 105 N N 3.820 122.085 118.700 -0.725 0.000 3.545 105 N HA 0.247 4.987 4.740 0.000 0.000 0.227 105 N C -0.896 174.608 175.510 -0.010 0.000 1.380 105 N CA -0.753 52.140 53.050 -0.260 0.000 0.892 105 N CB 0.709 39.092 38.487 -0.173 0.000 1.441 105 N HN 0.261 nan 8.380 nan 0.000 0.497 106 L N 0.370 121.563 121.223 -0.050 0.000 2.858 106 L HA 0.424 4.764 4.340 0.000 0.000 0.251 106 L C 1.270 178.107 176.870 -0.056 0.000 1.149 106 L CA 0.450 55.276 54.840 -0.022 0.000 0.955 106 L CB 0.264 42.249 42.059 -0.125 0.000 1.289 106 L HN 0.775 nan 8.230 nan 0.000 0.542 107 S N -1.681 113.970 115.700 -0.081 0.000 2.489 107 S HA -0.089 4.381 4.470 0.000 0.000 0.228 107 S C 2.063 176.592 174.600 -0.118 0.000 0.995 107 S CA 0.929 59.041 58.200 -0.147 0.000 0.934 107 S CB -0.006 63.107 63.200 -0.146 0.000 0.771 107 S HN 0.386 nan 8.310 nan 0.000 0.522 108 S N 1.431 117.127 115.700 -0.006 0.000 2.456 108 S HA -0.066 4.404 4.470 0.000 0.000 0.232 108 S C 0.702 175.296 174.600 -0.010 0.000 1.046 108 S CA 1.021 59.249 58.200 0.047 0.000 1.175 108 S CB -0.525 62.777 63.200 0.170 0.000 1.129 108 S HN 0.370 nan 8.310 nan 0.000 0.420 109 L N 2.451 123.670 121.223 -0.008 0.000 2.349 109 L HA 0.186 4.527 4.340 0.000 0.000 0.275 109 L C 1.586 178.416 176.870 -0.068 0.000 1.115 109 L CA -0.196 54.627 54.840 -0.028 0.000 0.820 109 L CB 1.294 43.336 42.059 -0.028 0.000 1.135 109 L HN 0.362 nan 8.230 nan 0.000 0.445 110 V N 0.307 120.199 119.914 -0.036 0.000 2.649 110 V HA -0.134 3.986 4.120 0.000 0.000 0.248 110 V C 1.906 178.021 176.094 0.035 0.000 1.054 110 V CA 0.675 62.967 62.300 -0.014 0.000 1.073 110 V CB -0.518 31.400 31.823 0.159 0.000 0.699 110 V HN 0.888 nan 8.190 nan 0.000 0.463 111 Q N 0.095 119.910 119.800 0.025 0.000 1.985 111 Q HA -0.223 4.117 4.340 0.000 0.000 0.207 111 Q C 2.302 178.301 176.000 -0.002 0.000 0.996 111 Q CA 2.467 58.284 55.803 0.022 0.000 0.851 111 Q CB -0.420 28.323 28.738 0.008 0.000 0.921 111 Q HN 0.615 nan 8.270 nan 0.000 0.418 112 L N 0.903 122.109 121.223 -0.029 0.000 2.083 112 L HA -0.186 4.154 4.340 0.000 0.000 0.209 112 L C 2.356 179.207 176.870 -0.032 0.000 1.083 112 L CA 1.712 56.522 54.840 -0.050 0.000 0.752 112 L CB -0.443 41.585 42.059 -0.051 0.000 0.899 112 L HN 0.098 nan 8.230 nan 0.000 0.433 113 R N -0.177 120.294 120.500 -0.048 0.000 2.083 113 R HA -0.248 4.092 4.340 0.000 0.000 0.237 113 R C 2.473 178.802 176.300 0.047 0.000 1.137 113 R CA 2.082 58.137 56.100 -0.076 0.000 0.951 113 R CB -0.302 29.831 30.300 -0.277 0.000 0.851 113 R HN 0.433 nan 8.270 nan 0.000 0.434 114 K N 0.586 121.065 120.400 0.132 0.000 2.057 114 K HA -0.172 4.148 4.320 0.000 0.000 0.207 114 K C 1.872 178.563 176.600 0.151 0.000 1.049 114 K CA 1.588 58.007 56.287 0.220 0.000 0.931 114 K CB 0.044 32.675 32.500 0.217 0.000 0.714 114 K HN 0.115 nan 8.250 nan 0.000 0.440 115 K N 0.548 121.004 120.400 0.094 0.000 2.009 115 K HA -0.145 4.175 4.320 0.000 0.000 0.210 115 K C 2.199 178.908 176.600 0.183 0.000 1.049 115 K CA 1.642 57.981 56.287 0.087 0.000 0.929 115 K CB -0.230 32.155 32.500 -0.192 0.000 0.714 115 K HN 0.191 nan 8.250 nan 0.000 0.440 116 L N 1.062 122.385 121.223 0.165 0.000 2.141 116 L HA -0.152 4.188 4.340 0.000 0.000 0.209 116 L C 1.532 178.567 176.870 0.276 0.000 1.094 116 L CA 1.186 56.197 54.840 0.285 0.000 0.763 116 L CB -0.215 41.975 42.059 0.217 0.000 0.908 116 L HN 0.182 nan 8.230 nan 0.000 0.437 117 E N -0.186 120.132 120.200 0.196 0.000 2.403 117 E HA -0.057 4.293 4.350 0.000 0.000 0.187 117 E C 1.408 178.148 176.600 0.233 0.000 1.073 117 E CA -0.173 56.411 56.400 0.307 0.000 0.888 117 E CB 0.234 30.156 29.700 0.371 0.000 1.035 117 E HN 0.239 nan 8.360 nan 0.000 0.471 118 L N -0.087 121.103 121.223 -0.055 0.000 2.492 118 L HA 0.115 4.455 4.340 0.000 0.000 0.223 118 L C -0.099 176.385 176.870 -0.643 0.000 1.132 118 L CA 1.099 55.696 54.840 -0.404 0.000 0.850 118 L CB 0.033 41.757 42.059 -0.560 0.000 0.966 118 L HN -0.026 nan 8.230 nan 0.000 0.454 119 F N -2.744 117.352 119.950 0.243 0.000 2.561 119 F HA 0.337 4.864 4.527 0.000 0.000 0.321 119 F C 1.558 177.525 175.800 0.280 0.000 1.065 119 F CA -0.730 57.406 58.000 0.226 0.000 0.934 119 F CB 1.209 40.354 39.000 0.241 0.000 1.215 119 F HN -0.428 nan 8.300 nan 0.000 0.471 120 T N -0.725 114.034 114.554 0.342 0.000 2.901 120 T HA 0.042 4.392 4.350 0.000 0.000 0.252 120 T C -0.617 174.065 174.700 -0.031 0.000 1.035 120 T CA 1.055 63.221 62.100 0.109 0.000 1.142 120 T CB -0.102 68.584 68.868 -0.303 0.000 0.869 120 T HN 0.273 nan 8.240 nan 0.000 0.442 121 Y N -0.061 120.513 120.300 0.456 0.000 2.446 121 Y HA 0.733 5.283 4.550 0.000 0.000 0.345 121 Y C -0.300 175.910 175.900 0.518 0.000 0.984 121 Y CA -1.533 56.812 58.100 0.408 0.000 1.058 121 Y CB 1.509 40.145 38.460 0.292 0.000 1.220 121 Y HN -0.195 nan 8.280 nan 0.000 0.455 122 V N 3.257 123.518 119.914 0.578 0.000 2.971 122 V HA 0.652 4.772 4.120 0.000 0.000 0.309 122 V C -1.314 174.917 176.094 0.229 0.000 1.130 122 V CA -0.922 61.623 62.300 0.408 0.000 0.964 122 V CB 2.729 34.819 31.823 0.445 0.000 1.029 122 V HN 0.806 nan 8.190 nan 0.000 0.427 123 R N 4.278 124.815 120.500 0.061 0.000 2.510 123 R HA 0.698 5.038 4.340 0.000 0.000 0.287 123 R C -2.125 174.109 176.300 -0.110 0.000 1.084 123 R CA -0.313 55.608 56.100 -0.298 0.000 0.934 123 R CB 1.762 31.895 30.300 -0.278 0.000 1.201 123 R HN 0.688 nan 8.270 nan 0.000 0.431 124 F N -0.199 119.830 119.950 0.132 0.000 2.769 124 F HA 0.380 4.908 4.527 0.000 0.000 0.313 124 F C -1.525 174.443 175.800 0.280 0.000 1.146 124 F CA -1.467 56.631 58.000 0.163 0.000 0.934 124 F CB 0.586 39.667 39.000 0.135 0.000 1.283 124 F HN 0.213 nan 8.300 nan 0.000 0.443 125 D N 1.462 122.153 120.400 0.485 0.000 2.304 125 D HA 0.462 5.102 4.640 0.000 0.000 0.247 125 D C -0.630 175.823 176.300 0.256 0.000 1.089 125 D CA 0.048 54.257 54.000 0.348 0.000 0.910 125 D CB 1.872 42.804 40.800 0.219 0.000 1.199 125 D HN 0.550 nan 8.370 nan 0.000 0.426 126 S N 0.572 116.382 115.700 0.183 0.000 2.472 126 S HA 0.253 4.723 4.470 0.000 0.000 0.303 126 S C -0.185 174.269 174.600 -0.244 0.000 1.099 126 S CA -0.830 57.289 58.200 -0.135 0.000 1.077 126 S CB 2.064 65.256 63.200 -0.013 0.000 1.031 126 S HN 0.420 nan 8.310 nan 0.000 0.487 127 E N 2.867 122.767 120.200 -0.498 0.000 2.255 127 E HA 0.258 4.608 4.350 0.000 0.000 0.245 127 E C -1.516 174.788 176.600 -0.493 0.000 0.909 127 E CA -0.408 55.761 56.400 -0.386 0.000 0.747 127 E CB 0.522 30.040 29.700 -0.303 0.000 1.215 127 E HN 0.592 nan 8.360 nan 0.000 0.424 128 Y N 1.624 121.643 120.300 -0.468 0.000 2.301 128 Y HA 0.281 4.831 4.550 0.000 0.000 0.325 128 Y C 0.533 176.185 175.900 -0.413 0.000 1.203 128 Y CA 0.018 57.868 58.100 -0.417 0.000 1.255 128 Y CB 1.851 39.989 38.460 -0.537 0.000 1.232 128 Y HN 0.248 nan 8.280 nan 0.000 0.501 129 T N 4.484 119.040 114.554 0.004 0.000 2.928 129 T HA 0.526 4.876 4.350 0.000 0.000 0.296 129 T C -0.739 174.055 174.700 0.157 0.000 1.000 129 T CA -0.622 61.483 62.100 0.010 0.000 0.989 129 T CB 0.548 69.398 68.868 -0.029 0.000 1.005 129 T HN 0.355 nan 8.240 nan 0.000 0.442 130 I N 4.149 124.748 120.570 0.048 0.000 2.382 130 I HA 0.387 4.557 4.170 0.000 0.000 0.285 130 I C -0.755 175.386 176.117 0.040 0.000 1.007 130 I CA -0.959 60.386 61.300 0.075 0.000 1.142 130 I CB 1.417 39.450 38.000 0.054 0.000 1.289 130 I HN 0.339 nan 8.210 nan 0.000 0.453 131 L N 6.999 128.328 121.223 0.176 0.000 2.307 131 L HA 0.826 5.166 4.340 0.000 0.000 0.282 131 L C -0.279 176.713 176.870 0.203 0.000 1.051 131 L CA -0.011 54.933 54.840 0.172 0.000 0.804 131 L CB 1.415 43.578 42.059 0.172 0.000 1.197 131 L HN 0.660 nan 8.230 nan 0.000 0.431 132 A N 3.130 126.102 122.820 0.254 0.000 2.335 132 A HA 0.771 5.091 4.320 0.000 0.000 0.304 132 A C -0.426 177.217 177.584 0.099 0.000 1.118 132 A CA -0.109 52.033 52.037 0.175 0.000 0.757 132 A CB 0.841 19.993 19.000 0.253 0.000 1.188 132 A HN 0.812 nan 8.150 nan 0.000 0.460 133 T N -0.416 114.164 114.554 0.043 0.000 2.908 133 T HA 0.857 5.207 4.350 0.000 0.000 0.290 133 T C -0.091 174.612 174.700 0.005 0.000 1.034 133 T CA -0.194 61.923 62.100 0.028 0.000 1.010 133 T CB 1.865 70.746 68.868 0.022 0.000 1.068 133 T HN 1.551 nan 8.240 nan 0.000 0.481 134 A N 0.973 123.796 122.820 0.005 0.000 2.337 134 A HA 0.862 5.182 4.320 0.000 0.000 0.331 134 A C -0.055 177.522 177.584 -0.012 0.000 1.137 134 A CA -0.832 51.201 52.037 -0.005 0.000 0.807 134 A CB 1.597 20.600 19.000 0.004 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 -0.021 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 -0.038 0.000 1.092 135 S CA -0.345 57.837 58.200 -0.030 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 3.124 122.890 119.800 -0.057 0.000 3.122 136 Q HA 0.329 4.669 4.340 0.000 0.000 0.282 136 Q C -1.727 174.224 176.000 -0.081 0.000 0.947 136 Q CA -1.555 54.196 55.803 -0.085 0.000 0.812 136 Q CB 1.152 29.795 28.738 -0.158 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 -0.054 0.000 1.144 137 P CA 1.017 64.087 63.100 -0.050 0.000 0.783 137 P CB 0.321 31.997 31.700 -0.040 0.000 0.771 138 D N -1.652 118.711 120.400 -0.061 0.000 2.788 138 D HA 0.268 4.908 4.640 0.000 0.000 0.247 138 D C -0.865 175.389 176.300 -0.076 0.000 1.236 138 D CA -0.860 53.106 54.000 -0.057 0.000 0.898 138 D CB 1.166 41.942 40.800 -0.041 0.000 1.401 138 D HN -0.234 nan 8.370 nan 0.000 0.549 139 S N 0.686 116.338 115.700 -0.079 0.000 4.488 139 S HA 0.094 4.564 4.470 0.000 0.000 0.231 139 S C -0.328 174.189 174.600 -0.139 0.000 0.639 139 S CA 0.599 58.744 58.200 -0.091 0.000 1.265 139 S CB -0.944 62.223 63.200 -0.056 0.000 2.200 139 S HN 0.879 nan 8.310 nan 0.000 0.336 140 A N 4.937 127.622 122.820 -0.225 0.000 2.454 140 A HA 0.737 5.058 4.320 0.000 0.000 0.302 140 A C 0.738 178.138 177.584 -0.307 0.000 1.079 140 A CA -0.752 51.036 52.037 -0.414 0.000 0.731 140 A CB 0.936 19.357 19.000 -0.965 0.000 1.299 140 A HN 0.640 nan 8.150 nan 0.000 0.413 141 N N -0.588 117.933 118.700 -0.297 0.000 2.331 141 N HA 0.083 4.823 4.740 0.000 0.000 0.180 141 N C -0.180 175.336 175.510 0.010 0.000 1.019 141 N CA 1.871 54.865 53.050 -0.094 0.000 0.881 141 N CB -0.287 38.230 38.487 0.050 0.000 0.972 141 N HN 0.739 nan 8.380 nan 0.000 0.435 142 Y N -3.716 116.535 120.300 -0.083 0.000 2.764 142 Y HA 0.529 5.079 4.550 0.000 0.000 0.331 142 Y C -0.762 175.067 175.900 -0.118 0.000 1.280 142 Y CA -1.516 56.548 58.100 -0.061 0.000 1.065 142 Y CB 0.557 39.027 38.460 0.016 0.000 1.319 142 Y HN -0.334 nan 8.280 nan 0.000 0.453 143 S N 1.674 117.550 115.700 0.293 0.000 2.422 143 S HA 0.623 5.093 4.470 0.000 0.000 0.298 143 S C -0.654 174.168 174.600 0.371 0.000 1.118 143 S CA -0.428 57.892 58.200 0.199 0.000 1.083 143 S CB -0.325 62.932 63.200 0.095 0.000 0.971 143 S HN 0.788 nan 8.310 nan 0.000 0.478 144 S N 4.495 120.430 115.700 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 0.404 0.000 0.987 144 S HN 0.834 nan 8.310 nan 0.000 0.552 145 N N 1.043 119.789 118.700 0.075 0.000 2.511 145 N HA 0.333 5.073 4.740 0.000 0.000 0.249 145 N C -1.190 174.332 175.510 0.020 0.000 0.971 145 N CA -0.391 52.682 53.050 0.038 0.000 0.938 145 N CB 0.979 39.479 38.487 0.021 0.000 1.131 145 N HN 0.445 nan 8.380 nan 0.000 0.505 146 L N 1.288 122.516 121.223 0.009 0.000 2.334 146 L HA 0.474 4.814 4.340 0.000 0.000 0.277 146 L C 0.077 176.922 176.870 -0.042 0.000 1.075 146 L CA -1.108 53.721 54.840 -0.018 0.000 0.804 146 L CB 1.496 43.538 42.059 -0.029 0.000 1.174 146 L HN 0.155 nan 8.230 nan 0.000 0.438 147 V N 3.523 123.412 119.914 -0.041 0.000 2.370 147 V HA 0.292 4.412 4.120 0.000 0.000 0.283 147 V C 0.223 176.248 176.094 -0.116 0.000 1.023 147 V CA -0.619 61.647 62.300 -0.056 0.000 0.857 147 V CB 1.983 33.829 31.823 0.038 0.000 0.985 147 V HN 0.422 nan 8.190 nan 0.000 0.443 148 V N 5.061 124.777 119.914 -0.330 0.000 2.607 148 V HA 0.333 4.453 4.120 0.000 0.000 0.289 148 V C 0.129 176.102 176.094 -0.201 0.000 1.053 148 V CA -0.314 61.789 62.300 -0.329 0.000 0.996 148 V CB 1.517 32.922 31.823 -0.698 0.000 0.995 148 V HN 0.974 nan 8.190 nan 0.000 0.476 149 Q N 3.342 123.077 119.800 -0.108 0.000 2.333 149 Q HA 0.693 5.033 4.340 0.000 0.000 0.265 149 Q C -0.732 175.282 176.000 0.022 0.000 0.989 149 Q CA -0.691 54.964 55.803 -0.248 0.000 0.842 149 Q CB 1.639 30.112 28.738 -0.442 0.000 1.262 149 Q HN 0.874 nan 8.270 nan 0.000 0.451 150 A N 5.376 128.239 122.820 0.071 0.000 2.256 150 A HA 0.588 4.909 4.320 0.000 0.000 0.317 150 A C -0.759 176.778 177.584 -0.078 0.000 1.318 150 A CA -0.718 51.384 52.037 0.109 0.000 0.894 150 A CB 0.386 19.601 19.000 0.360 0.000 1.165 150 A HN 0.899 nan 8.150 nan 0.000 0.525 151 M N 3.419 122.959 119.600 -0.099 0.000 2.190 151 M HA 0.528 5.008 4.480 0.000 0.000 0.312 151 M C -1.548 174.659 176.300 -0.155 0.000 0.990 151 M CA -0.569 54.650 55.300 -0.136 0.000 0.927 151 M CB 1.304 33.823 32.600 -0.135 0.000 1.571 151 M HN 0.566 nan 8.290 nan 0.000 0.427 152 Y N 5.515 125.666 120.300 -0.248 0.000 2.624 152 Y HA 0.435 4.985 4.550 0.000 0.000 0.354 152 Y C -1.108 174.657 175.900 -0.224 0.000 1.051 152 Y CA -0.427 57.537 58.100 -0.226 0.000 1.377 152 Y CB 0.434 38.784 38.460 -0.183 0.000 1.168 152 Y HN 0.548 nan 8.280 nan 0.000 0.525 153 V N 10.316 129.943 119.914 -0.478 0.000 2.221 153 V HA 0.202 4.322 4.120 0.000 0.000 0.258 153 V C -1.917 173.783 176.094 -0.657 0.000 1.179 153 V CA -1.714 60.272 62.300 -0.522 0.000 1.022 153 V CB -0.546 31.031 31.823 -0.411 0.000 1.228 153 V HN 0.656 nan 8.190 nan 0.000 0.487 154 P HA 0.163 nan 4.420 nan 0.000 0.270 154 P C -2.594 174.450 177.300 -0.427 0.000 1.227 154 P CA -1.394 61.249 63.100 -0.762 0.000 0.788 154 P CB -0.397 30.907 31.700 -0.661 0.000 0.926 155 P HA 0.097 nan 4.420 nan 0.000 0.267 155 P C 0.840 178.038 177.300 -0.169 0.000 1.205 155 P CA 1.020 63.958 63.100 -0.271 0.000 0.765 155 P CB -0.116 31.403 31.700 -0.301 0.000 0.828 156 G N 1.142 109.859 108.800 -0.138 0.000 2.163 156 G HA2 0.027 3.987 3.960 0.000 0.000 0.213 156 G HA3 0.027 3.987 3.960 0.000 0.000 0.213 156 G C 0.146 174.979 174.900 -0.110 0.000 0.991 156 G CA -0.057 44.987 45.100 -0.092 0.000 0.653 156 G HN 0.857 nan 8.290 nan 0.000 0.518 157 A N 0.319 123.046 122.820 -0.156 0.000 2.320 157 A HA 0.911 5.231 4.320 0.000 0.000 0.334 157 A C -1.978 175.509 177.584 -0.162 0.000 1.147 157 A CA -1.377 50.562 52.037 -0.164 0.000 0.820 157 A CB 0.920 19.782 19.000 -0.229 0.000 1.218 157 A HN 0.163 nan 8.150 nan 0.000 0.482 158 P HA 0.122 nan 4.420 nan 0.000 0.266 158 P C -0.818 176.321 177.300 -0.268 0.000 1.195 158 P CA 0.176 63.187 63.100 -0.147 0.000 0.768 158 P CB 0.205 31.863 31.700 -0.070 0.000 0.838 159 N N 2.664 121.221 118.700 -0.238 0.000 2.408 159 N HA 0.333 5.073 4.740 0.000 0.000 0.280 159 N C -2.369 172.944 175.510 -0.328 0.000 1.002 159 N CA -1.729 51.158 53.050 -0.272 0.000 0.907 159 N CB 0.567 38.966 38.487 -0.146 0.000 1.161 159 N HN 0.299 nan 8.380 nan 0.000 0.488 160 P HA 0.024 nan 4.420 nan 0.000 0.269 160 P C -0.252 176.918 177.300 -0.217 0.000 1.211 160 P CA 0.175 62.912 63.100 -0.605 0.000 0.781 160 P CB 1.197 32.227 31.700 -1.115 0.000 0.877 161 K N -0.262 120.051 120.400 -0.146 0.000 2.585 161 K HA 0.157 4.477 4.320 0.000 0.000 0.198 161 K C 0.387 177.136 176.600 0.249 0.000 1.403 161 K CA 0.268 56.622 56.287 0.111 0.000 1.021 161 K CB 0.585 33.090 32.500 0.008 0.000 1.558 161 K HN 0.462 nan 8.250 nan 0.000 0.524 162 E N -0.216 120.022 120.200 0.064 0.000 2.281 162 E HA 0.127 4.477 4.350 0.000 0.000 0.262 162 E C -0.345 176.485 176.600 0.384 0.000 0.933 162 E CA -0.728 55.741 56.400 0.116 0.000 0.809 162 E CB 0.775 30.361 29.700 -0.189 0.000 1.242 162 E HN 0.267 nan 8.360 nan 0.000 0.418 163 W N 0.997 122.722 121.300 0.708 0.000 3.077 163 W HA 0.118 4.778 4.660 0.000 0.000 0.245 163 W C -0.224 176.193 176.519 -0.170 0.000 1.316 163 W CA 0.405 57.923 57.345 0.289 0.000 1.537 163 W CB 0.224 29.846 29.460 0.269 0.000 1.131 163 W HN 0.363 nan 8.180 nan 0.000 0.695 164 D N 1.096 121.045 120.400 -0.752 0.000 2.940 164 D HA 0.083 4.723 4.640 0.000 0.000 0.366 164 D C -0.673 175.494 176.300 -0.221 0.000 1.446 164 D CA -0.260 53.258 54.000 -0.804 0.000 0.780 164 D CB -0.149 39.856 40.800 -1.324 0.000 1.206 164 D HN -0.265 nan 8.370 nan 0.000 0.454 165 D N -0.756 119.690 120.400 0.076 0.000 2.335 165 D HA -0.085 4.555 4.640 0.000 0.000 0.236 165 D C 1.495 177.766 176.300 -0.047 0.000 1.297 165 D CA 0.063 54.037 54.000 -0.044 0.000 0.906 165 D CB 0.432 41.057 40.800 -0.292 0.000 1.164 165 D HN 0.300 nan 8.370 nan 0.000 0.469 166 Y N -1.801 118.481 120.300 -0.030 0.000 2.439 166 Y HA -0.087 4.463 4.550 0.000 0.000 0.292 166 Y C 2.019 177.889 175.900 -0.051 0.000 1.130 166 Y CA 1.231 59.312 58.100 -0.032 0.000 1.254 166 Y CB -1.537 36.894 38.460 -0.048 0.000 1.000 166 Y HN 0.287 nan 8.280 nan 0.000 0.554 167 T N -2.115 111.875 114.554 -0.939 0.000 2.624 167 T HA -0.338 4.013 4.350 0.000 0.000 0.268 167 T C 1.233 175.668 174.700 -0.441 0.000 1.041 167 T CA 1.813 63.419 62.100 -0.822 0.000 1.159 167 T CB -1.261 66.983 68.868 -1.041 0.000 0.863 167 T HN 0.639 nan 8.240 nan 0.000 0.434 168 W N 2.520 123.651 121.300 -0.282 0.000 2.632 168 W HA 0.101 4.761 4.660 0.000 0.000 0.248 168 W C 2.619 179.106 176.519 -0.054 0.000 1.259 168 W CA 0.046 57.291 57.345 -0.166 0.000 1.288 168 W CB -0.567 28.796 29.460 -0.161 0.000 1.136 168 W HN 0.400 nan 8.180 nan 0.000 0.640 169 Q N 0.497 120.364 119.800 0.112 0.000 2.124 169 Q HA -0.181 4.160 4.340 0.000 0.000 0.202 169 Q C 1.628 177.689 176.000 0.101 0.000 0.977 169 Q CA 1.505 57.377 55.803 0.114 0.000 0.850 169 Q CB -0.521 28.274 28.738 0.094 0.000 0.901 169 Q HN 0.178 nan 8.270 nan 0.000 0.429 170 S N -0.521 115.200 115.700 0.035 0.000 3.231 170 S HA -0.252 4.218 4.470 0.000 0.000 0.334 170 S C 0.582 175.202 174.600 0.033 0.000 0.910 170 S CA 0.201 58.399 58.200 -0.003 0.000 1.342 170 S CB -0.908 62.289 63.200 -0.005 0.000 0.950 170 S HN 0.467 nan 8.310 nan 0.000 0.526 171 A N 2.175 125.009 122.820 0.023 0.000 2.072 171 A HA 0.343 4.663 4.320 0.000 0.000 0.216 171 A C 2.217 179.809 177.584 0.013 0.000 1.156 171 A CA 1.119 53.173 52.037 0.028 0.000 0.701 171 A CB -0.197 18.818 19.000 0.026 0.000 0.816 171 A HN 1.005 nan 8.150 nan 0.000 0.458 172 S N -0.900 114.796 115.700 -0.006 0.000 2.666 172 S HA 0.213 4.683 4.470 0.000 0.000 0.239 172 S C -0.096 174.488 174.600 -0.026 0.000 1.031 172 S CA -0.408 57.784 58.200 -0.013 0.000 1.015 172 S CB -0.072 63.114 63.200 -0.023 0.000 0.981 172 S HN 0.523 nan 8.310 nan 0.000 0.547 173 N N 2.761 121.437 118.700 -0.039 0.000 2.392 173 N HA 0.416 5.156 4.740 0.000 0.000 0.283 173 N C -2.983 172.508 175.510 -0.032 0.000 1.003 173 N CA -1.723 51.288 53.050 -0.064 0.000 0.892 173 N CB 1.494 39.905 38.487 -0.126 0.000 1.193 173 N HN -0.008 nan 8.380 nan 0.000 0.487 174 P HA 0.079 nan 4.420 nan 0.000 0.267 174 P C -0.956 176.302 177.300 -0.070 0.000 1.209 174 P CA -0.080 63.008 63.100 -0.021 0.000 0.763 174 P CB 0.554 32.245 31.700 -0.015 0.000 0.816 175 S N 2.204 117.866 115.700 -0.063 0.000 2.569 175 S HA 0.677 5.147 4.470 0.000 0.000 0.280 175 S C -0.738 173.779 174.600 -0.138 0.000 1.111 175 S CA -0.753 57.359 58.200 -0.146 0.000 0.887 175 S CB 1.414 64.528 63.200 -0.144 0.000 1.095 175 S HN 0.167 nan 8.310 nan 0.000 0.476 176 V N 1.518 121.320 119.914 -0.186 0.000 2.555 176 V HA 0.668 4.788 4.120 0.000 0.000 0.302 176 V C -1.241 174.857 176.094 0.006 0.000 1.038 176 V CA -0.800 61.496 62.300 -0.006 0.000 0.887 176 V CB 0.680 32.529 31.823 0.044 0.000 0.991 176 V HN 0.819 nan 8.190 nan 0.000 0.434 177 F N 5.420 125.510 119.950 0.234 0.000 2.426 177 F HA 0.804 5.331 4.527 0.000 0.000 0.348 177 F C -0.171 175.816 175.800 0.312 0.000 1.124 177 F CA -0.667 57.459 58.000 0.210 0.000 1.008 177 F CB 1.410 40.475 39.000 0.108 0.000 1.139 177 F HN 0.610 nan 8.300 nan 0.000 0.452 178 F N -0.004 120.080 119.950 0.223 0.000 2.675 178 F HA 0.741 5.268 4.527 0.000 0.000 0.324 178 F C -1.166 174.719 175.800 0.142 0.000 1.106 178 F CA -1.820 56.282 58.000 0.169 0.000 0.970 178 F CB 1.192 40.284 39.000 0.153 0.000 1.385 178 F HN 0.090 nan 8.300 nan 0.000 0.489 179 K N 1.420 121.907 120.400 0.144 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 0.001 0.000 0.983 179 K CA -1.035 55.259 56.287 0.011 0.000 0.893 179 K CB 2.293 34.843 32.500 0.083 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 -0.072 0.000 2.720 180 V HA -0.019 4.101 4.120 0.000 0.000 0.307 180 V C 1.466 177.602 176.094 0.069 0.000 1.071 180 V CA 1.905 64.199 62.300 -0.010 0.000 1.199 180 V CB 0.273 32.078 31.823 -0.030 0.000 0.900 180 V HN 1.205 nan 8.190 nan 0.000 0.494 181 G N 3.601 112.465 108.800 0.108 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 0.028 174.999 174.900 0.118 0.000 1.015 181 G CA 0.146 45.300 45.100 0.090 0.000 0.621 181 G HN 0.652 nan 8.290 nan 0.000 0.506 182 D N -0.003 120.507 120.400 0.182 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 0.263 0.000 1.214 182 D CA 0.363 54.485 54.000 0.203 0.000 1.067 182 D CB 1.068 42.009 40.800 0.234 0.000 1.117 182 D HN 0.089 nan 8.370 nan 0.000 0.578 183 T N -0.765 113.876 114.554 0.145 0.000 2.893 183 T HA 0.522 4.872 4.350 0.000 0.000 0.291 183 T C -0.892 173.678 174.700 -0.216 0.000 1.028 183 T CA -0.556 61.518 62.100 -0.042 0.000 0.995 183 T CB 0.983 69.831 68.868 -0.032 0.000 1.051 183 T HN 0.292 nan 8.240 nan 0.000 0.470 184 S N 2.817 118.219 115.700 -0.496 0.000 2.536 184 S HA 0.862 5.332 4.470 0.000 0.000 0.298 184 S C -0.914 173.626 174.600 -0.100 0.000 1.083 184 S CA -0.832 57.132 58.200 -0.394 0.000 0.995 184 S CB 1.594 64.228 63.200 -0.944 0.000 1.058 184 S HN 0.829 nan 8.310 nan 0.000 0.488 185 R N 1.916 122.458 120.500 0.070 0.000 2.566 185 R HA 0.709 5.049 4.340 0.000 0.000 0.271 185 R C -1.880 174.546 176.300 0.210 0.000 1.071 185 R CA -0.620 55.502 56.100 0.036 0.000 0.915 185 R CB 1.078 31.366 30.300 -0.020 0.000 1.228 185 R HN 0.926 nan 8.270 nan 0.000 0.449 186 F N 0.484 120.464 119.950 0.049 0.000 2.680 186 F HA 0.525 5.052 4.527 0.000 0.000 0.315 186 F C -1.568 174.296 175.800 0.106 0.000 1.099 186 F CA -0.805 57.234 58.000 0.066 0.000 1.033 186 F CB 0.849 39.887 39.000 0.064 0.000 1.285 186 F HN 0.519 nan 8.300 nan 0.000 0.457 187 S N 1.718 117.507 115.700 0.147 0.000 2.638 187 S HA 0.920 5.390 4.470 0.000 0.000 0.298 187 S C -0.657 174.095 174.600 0.253 0.000 1.111 187 S CA -0.280 57.979 58.200 0.098 0.000 1.027 187 S CB 1.891 65.110 63.200 0.032 0.000 1.064 187 S HN 1.869 nan 8.310 nan 0.000 0.525 188 V N -1.841 118.216 119.914 0.238 0.000 2.709 188 V HA 0.749 4.869 4.120 0.000 0.000 0.308 188 V C -3.063 173.157 176.094 0.210 0.000 1.062 188 V CA -2.652 59.789 62.300 0.235 0.000 0.901 188 V CB 1.181 33.149 31.823 0.243 0.000 1.003 188 V HN 0.755 nan 8.190 nan 0.000 0.425 189 P HA 0.104 nan 4.420 nan 0.000 0.271 189 P C -0.877 176.559 177.300 0.226 0.000 1.233 189 P CA 0.053 63.274 63.100 0.203 0.000 0.789 189 P CB 0.112 31.907 31.700 0.159 0.000 0.951 190 Y N 1.818 122.191 120.300 0.123 0.000 2.730 190 Y HA 0.221 4.771 4.550 0.000 0.000 0.354 190 Y C 0.527 176.447 175.900 0.032 0.000 1.139 190 Y CA -0.378 57.763 58.100 0.067 0.000 1.516 190 Y CB -0.280 38.137 38.460 -0.071 0.000 1.204 190 Y HN 0.111 nan 8.280 nan 0.000 0.520 191 V N 4.437 124.160 119.914 -0.317 0.000 2.966 191 V HA 0.552 4.672 4.120 0.000 0.000 0.378 191 V C 0.764 176.635 176.094 -0.372 0.000 1.279 191 V CA 0.014 62.155 62.300 -0.265 0.000 1.439 191 V CB -0.742 31.066 31.823 -0.025 0.000 1.451 191 V HN 0.927 nan 8.190 nan 0.000 0.570 192 G N -0.191 108.010 108.800 -0.998 0.000 2.400 192 G HA2 0.496 4.456 3.960 0.000 0.000 0.301 192 G HA3 0.496 4.456 3.960 0.000 0.000 0.301 192 G C 0.338 175.044 174.900 -0.324 0.000 1.154 192 G CA -0.588 44.136 45.100 -0.626 0.000 0.852 192 G HN 0.206 nan 8.290 nan 0.000 0.511 193 L N 1.593 122.742 121.223 -0.123 0.000 2.056 193 L HA 0.138 4.478 4.340 0.000 0.000 0.207 193 L C 2.310 179.156 176.870 -0.040 0.000 1.078 193 L CA 1.720 56.520 54.840 -0.066 0.000 0.749 193 L CB -1.110 40.922 42.059 -0.045 0.000 0.901 193 L HN 0.626 nan 8.230 nan 0.000 0.433 194 A N -1.982 120.824 122.820 -0.024 0.000 2.336 194 A HA 0.308 4.628 4.320 0.000 0.000 0.278 194 A C 1.639 179.247 177.584 0.039 0.000 1.371 194 A CA 0.412 52.438 52.037 -0.019 0.000 0.842 194 A CB -0.076 18.898 19.000 -0.043 0.000 1.363 194 A HN 0.171 nan 8.150 nan 0.000 0.517 195 S N -1.056 114.608 115.700 -0.061 0.000 2.496 195 S HA 0.439 4.909 4.470 0.000 0.000 0.224 195 S C 0.517 174.982 174.600 -0.225 0.000 0.996 195 S CA 0.730 58.852 58.200 -0.129 0.000 0.927 195 S CB -0.256 62.795 63.200 -0.250 0.000 0.774 195 S HN 1.262 nan 8.310 nan 0.000 0.524 196 A N 0.091 122.834 122.820 -0.129 0.000 2.601 196 A HA 0.649 4.969 4.320 0.000 0.000 0.291 196 A C -1.940 175.702 177.584 0.096 0.000 1.075 196 A CA -0.773 51.191 52.037 -0.122 0.000 0.671 196 A CB 0.431 19.341 19.000 -0.150 0.000 1.277 196 A HN 0.110 nan 8.150 nan 0.000 0.417 197 Y N 1.751 122.205 120.300 0.258 0.000 2.377 197 Y HA 0.217 4.767 4.550 0.000 0.000 0.330 197 Y C 1.069 177.111 175.900 0.237 0.000 1.108 197 Y CA -0.395 57.809 58.100 0.172 0.000 1.308 197 Y CB 0.605 39.100 38.460 0.058 0.000 1.216 197 Y HN 0.580 nan 8.280 nan 0.000 0.518 198 N N 2.111 121.036 118.700 0.376 0.000 2.488 198 N HA 0.054 4.794 4.740 0.000 0.000 0.274 198 N C -0.230 175.374 175.510 0.156 0.000 1.111 198 N CA -0.079 53.183 53.050 0.353 0.000 0.974 198 N CB 1.147 39.798 38.487 0.273 0.000 1.089 198 N HN 0.712 nan 8.380 nan 0.000 0.465 199 C N 2.509 121.872 119.300 0.105 0.000 2.780 199 C HA 0.308 4.768 4.460 0.000 0.000 0.267 199 C C -0.130 174.369 174.990 -0.819 0.000 1.266 199 C CA 0.098 58.975 59.018 -0.236 0.000 1.709 199 C CB -1.079 26.644 27.740 -0.027 0.000 1.975 199 C HN 0.583 nan 8.230 nan 0.000 0.582 200 F N -1.602 118.383 119.950 0.059 0.000 2.654 200 F HA 0.465 4.992 4.527 0.000 0.000 0.308 200 F C -0.811 175.071 175.800 0.136 0.000 1.108 200 F CA -1.045 56.985 58.000 0.049 0.000 0.957 200 F CB 1.212 40.213 39.000 0.002 0.000 1.309 200 F HN -0.131 nan 8.300 nan 0.000 0.446 201 Y N 1.939 122.295 120.300 0.092 0.000 2.287 201 Y HA 0.338 4.888 4.550 0.000 0.000 0.325 201 Y C -1.209 174.638 175.900 -0.087 0.000 1.139 201 Y CA -1.716 56.393 58.100 0.016 0.000 1.167 201 Y CB 1.200 39.641 38.460 -0.032 0.000 1.158 201 Y HN 0.621 nan 8.280 nan 0.000 0.434 202 D N 3.902 124.071 120.400 -0.385 0.000 2.639 202 D HA 0.544 5.184 4.640 0.000 0.000 0.233 202 D C 0.061 176.046 176.300 -0.524 0.000 1.161 202 D CA 0.452 54.277 54.000 -0.291 0.000 1.003 202 D CB -0.140 40.651 40.800 -0.016 0.000 1.034 202 D HN 0.794 nan 8.370 nan 0.000 0.514 203 G N 0.499 108.622 108.800 -1.127 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 -1.682 172.797 174.900 -0.702 0.000 1.341 203 G CA -0.771 43.765 45.100 -0.939 0.000 0.784 203 G HN 0.182 nan 8.290 nan 0.000 0.497 204 Y N -1.022 119.395 120.300 0.195 0.000 2.662 204 Y HA 0.471 5.021 4.550 0.000 0.000 0.335 204 Y C 1.578 177.696 175.900 0.363 0.000 1.066 204 Y CA -0.130 58.149 58.100 0.298 0.000 1.116 204 Y CB 2.296 40.854 38.460 0.163 0.000 1.308 204 Y HN 0.535 nan 8.280 nan 0.000 0.502 205 S N -0.849 115.154 115.700 0.506 0.000 2.501 205 S HA 0.088 4.558 4.470 0.000 0.000 0.220 205 S C -0.067 174.806 174.600 0.455 0.000 0.997 205 S CA 0.805 59.230 58.200 0.374 0.000 0.919 205 S CB -0.478 62.868 63.200 0.243 0.000 0.778 205 S HN 0.826 nan 8.310 nan 0.000 0.523 206 H N -0.840 118.343 119.070 0.189 0.000 2.917 206 H HA 0.352 4.909 4.556 0.000 0.000 0.299 206 H C -2.215 173.172 175.328 0.098 0.000 1.418 206 H CA -1.217 54.903 56.048 0.119 0.000 1.138 206 H CB -0.445 29.356 29.762 0.066 0.000 1.830 206 H HN -0.010 nan 8.280 nan 0.000 0.514 207 D N 1.313 121.689 120.400 -0.041 0.000 2.608 207 D HA 0.119 4.759 4.640 0.000 0.000 0.224 207 D C -0.538 175.569 176.300 -0.322 0.000 1.123 207 D CA 0.336 54.240 54.000 -0.160 0.000 1.030 207 D CB 0.342 41.106 40.800 -0.060 0.000 1.093 207 D HN 0.396 nan 8.370 nan 0.000 0.497 208 D N -0.388 119.669 120.400 -0.572 0.000 2.217 208 D HA 0.364 5.005 4.640 0.000 0.000 0.248 208 D C 0.787 176.883 176.300 -0.341 0.000 1.008 208 D CA -0.808 52.901 54.000 -0.486 0.000 0.914 208 D CB 1.589 41.971 40.800 -0.695 0.000 1.182 208 D HN 0.080 nan 8.370 nan 0.000 0.451 209 A N 2.141 124.830 122.820 -0.218 0.000 2.123 209 A HA 0.040 4.360 4.320 0.000 0.000 0.214 209 A C 1.148 178.632 177.584 -0.166 0.000 1.152 209 A CA 0.701 52.622 52.037 -0.192 0.000 0.728 209 A CB 0.009 18.934 19.000 -0.124 0.000 0.814 209 A HN 0.542 nan 8.150 nan 0.000 0.464 210 E N -0.595 119.529 120.200 -0.125 0.000 2.714 210 E HA 0.086 4.436 4.350 0.000 0.000 0.219 210 E C -0.043 176.552 176.600 -0.008 0.000 0.979 210 E CA 0.030 56.398 56.400 -0.054 0.000 1.092 210 E CB 0.240 29.930 29.700 -0.017 0.000 1.049 210 E HN 0.325 nan 8.360 nan 0.000 0.487 211 T N 1.141 115.670 114.554 -0.042 0.000 2.910 211 T HA 0.086 4.436 4.350 0.000 0.000 0.293 211 T C 0.552 175.403 174.700 0.252 0.000 1.015 211 T CA -0.398 61.772 62.100 0.115 0.000 1.094 211 T CB 0.762 69.707 68.868 0.128 0.000 0.968 211 T HN -0.145 nan 8.240 nan 0.000 0.521 212 Q N 1.946 121.906 119.800 0.266 0.000 2.498 212 Q HA 0.010 4.350 4.340 0.000 0.000 0.299 212 Q C -0.813 175.471 176.000 0.474 0.000 1.178 212 Q CA 0.762 56.743 55.803 0.296 0.000 0.997 212 Q CB 0.159 29.019 28.738 0.203 0.000 1.306 212 Q HN 0.805 nan 8.270 nan 0.000 0.468 213 Y N -1.300 119.114 120.300 0.190 0.000 2.391 213 Y HA 0.499 5.049 4.550 0.000 0.000 0.341 213 Y C 0.347 176.236 175.900 -0.018 0.000 0.965 213 Y CA 0.551 58.640 58.100 -0.019 0.000 1.067 213 Y CB 1.291 39.777 38.460 0.044 0.000 1.199 213 Y HN 0.824 nan 8.280 nan 0.000 0.450 214 G N 4.052 112.505 108.800 -0.579 0.000 2.384 214 G HA2 -0.226 3.734 3.960 0.000 0.000 0.204 214 G HA3 -0.226 3.734 3.960 0.000 0.000 0.204 214 G C -0.266 174.630 174.900 -0.007 0.000 1.237 214 G CA -0.213 44.592 45.100 -0.491 0.000 1.060 214 G HN 0.704 nan 8.290 nan 0.000 0.514 215 I N 1.245 121.801 120.570 -0.023 0.000 2.315 215 I HA -0.020 4.150 4.170 0.000 0.000 0.248 215 I C 3.289 179.384 176.117 -0.037 0.000 1.117 215 I CA 2.797 64.092 61.300 -0.009 0.000 1.404 215 I CB -0.332 37.626 38.000 -0.071 0.000 1.071 215 I HN 0.995 nan 8.210 nan 0.000 0.419 216 T N -0.871 113.668 114.554 -0.025 0.000 2.751 216 T HA -0.236 4.114 4.350 0.000 0.000 0.268 216 T C 1.857 176.557 174.700 0.000 0.000 1.045 216 T CA 2.000 64.094 62.100 -0.011 0.000 1.142 216 T CB -1.025 67.852 68.868 0.015 0.000 0.851 216 T HN 0.279 nan 8.240 nan 0.000 0.474 217 V N -1.447 118.473 119.914 0.010 0.000 3.510 217 V HA 0.390 4.510 4.120 0.000 0.000 0.270 217 V C 1.841 177.886 176.094 -0.082 0.000 1.201 217 V CA 0.879 63.182 62.300 0.005 0.000 1.166 217 V CB -0.752 31.126 31.823 0.091 0.000 0.825 217 V HN 0.568 nan 8.190 nan 0.000 0.484 218 L N -0.729 120.430 121.223 -0.106 0.000 2.600 218 L HA 0.348 4.688 4.340 0.000 0.000 0.213 218 L C 1.286 178.124 176.870 -0.053 0.000 1.045 218 L CA 0.091 54.848 54.840 -0.137 0.000 0.863 218 L CB -0.087 41.834 42.059 -0.228 0.000 1.189 218 L HN 0.227 nan 8.230 nan 0.000 0.484 219 N N 0.959 119.627 118.700 -0.054 0.000 2.412 219 N HA -0.113 4.627 4.740 0.000 0.000 0.279 219 N C -0.656 174.866 175.510 0.020 0.000 1.287 219 N CA 0.690 53.707 53.050 -0.056 0.000 0.948 219 N CB -0.004 38.427 38.487 -0.092 0.000 1.255 219 N HN 0.256 nan 8.380 nan 0.000 0.485 220 H N 3.049 122.054 119.070 -0.108 0.000 3.229 220 H HA 0.224 4.780 4.556 0.000 0.000 0.211 220 H C -0.128 175.145 175.328 -0.092 0.000 1.364 220 H CA -0.210 55.780 56.048 -0.097 0.000 1.270 220 H CB 0.002 29.716 29.762 -0.081 0.000 2.309 220 H HN 0.468 nan 8.280 nan 0.000 0.520 221 M N 0.392 119.902 119.600 -0.150 0.000 2.431 221 M HA 0.302 4.782 4.480 0.000 0.000 0.237 221 M C 1.309 177.532 176.300 -0.128 0.000 1.130 221 M CA 0.855 56.097 55.300 -0.098 0.000 1.002 221 M CB 0.622 33.175 32.600 -0.079 0.000 1.524 221 M HN 0.637 nan 8.290 nan 0.000 0.482 222 G N 0.051 108.675 108.800 -0.293 0.000 2.481 222 G HA2 -0.181 3.779 3.960 0.000 0.000 0.230 222 G HA3 -0.181 3.779 3.960 0.000 0.000 0.230 222 G C -0.637 174.099 174.900 -0.274 0.000 1.210 222 G CA -0.381 44.523 45.100 -0.326 0.000 0.936 222 G HN 0.608 nan 8.290 nan 0.000 0.583 223 S N -1.533 114.024 115.700 -0.238 0.000 2.547 223 S HA 0.663 5.133 4.470 0.000 0.000 0.270 223 S C -0.680 173.845 174.600 -0.125 0.000 1.150 223 S CA 0.187 58.263 58.200 -0.207 0.000 0.850 223 S CB 1.994 65.102 63.200 -0.153 0.000 1.118 223 S HN 1.364 nan 8.310 nan 0.000 0.461 224 M N 2.392 121.953 119.600 -0.064 0.000 2.209 224 M HA 0.713 5.193 4.480 0.000 0.000 0.355 224 M C -0.533 175.590 176.300 -0.296 0.000 1.171 224 M CA -0.256 54.969 55.300 -0.126 0.000 1.069 224 M CB 1.043 33.647 32.600 0.007 0.000 1.622 224 M HN 0.982 nan 8.290 nan 0.000 0.459 225 A N 5.283 127.863 122.820 -0.399 0.000 2.304 225 A HA 0.791 5.111 4.320 0.000 0.000 0.323 225 A C -1.565 175.900 177.584 -0.198 0.000 1.195 225 A CA -0.495 51.421 52.037 -0.201 0.000 0.826 225 A CB 0.362 19.188 19.000 -0.289 0.000 1.184 225 A HN 0.812 nan 8.150 nan 0.000 0.496 226 F N 1.302 121.553 119.950 0.501 0.000 2.546 226 F HA 0.836 5.363 4.527 0.000 0.000 0.320 226 F C 0.561 176.587 175.800 0.377 0.000 1.076 226 F CA -0.511 57.724 58.000 0.392 0.000 0.928 226 F CB 2.279 41.446 39.000 0.278 0.000 1.189 226 F HN 0.822 nan 8.300 nan 0.000 0.465 227 R N 1.613 122.280 120.500 0.279 0.000 2.690 227 R HA 0.643 4.983 4.340 0.000 0.000 0.269 227 R C -2.321 173.957 176.300 -0.036 0.000 1.037 227 R CA -0.810 55.298 56.100 0.014 0.000 0.877 227 R CB 1.302 31.235 30.300 -0.611 0.000 1.255 227 R HN 0.687 nan 8.270 nan 0.000 0.467 228 I N 2.606 123.150 120.570 -0.043 0.000 2.428 228 I HA 0.180 4.350 4.170 0.000 0.000 0.296 228 I C 0.976 177.100 176.117 0.012 0.000 0.985 228 I CA -0.812 60.453 61.300 -0.058 0.000 1.260 228 I CB 2.091 40.028 38.000 -0.105 0.000 1.389 228 I HN 0.513 nan 8.210 nan 0.000 0.484 229 V N 4.160 124.105 119.914 0.053 0.000 2.878 229 V HA -0.073 4.047 4.120 0.000 0.000 0.250 229 V C 0.688 176.892 176.094 0.184 0.000 1.075 229 V CA 0.658 63.059 62.300 0.167 0.000 1.096 229 V CB -0.812 31.117 31.823 0.176 0.000 0.724 229 V HN 0.724 nan 8.190 nan 0.000 0.467 230 N N 1.276 120.006 118.700 0.050 0.000 2.441 230 N HA 0.061 4.801 4.740 0.000 0.000 0.251 230 N C 0.281 175.763 175.510 -0.047 0.000 1.242 230 N CA 0.152 53.208 53.050 0.009 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 0.543 120.738 120.200 -0.008 0.000 2.405 231 E HA 0.027 4.377 4.350 0.000 0.000 0.253 231 E C -0.119 176.385 176.600 -0.161 0.000 1.257 231 E CA -0.230 56.135 56.400 -0.059 0.000 0.960 231 E CB 0.156 29.837 29.700 -0.032 0.000 1.077 231 E HN 0.718 nan 8.360 nan 0.000 0.512 232 H N -1.274 117.701 119.070 -0.157 0.000 2.525 232 H HA 0.288 4.844 4.556 0.000 0.000 0.339 232 H C -0.396 174.849 175.328 -0.139 0.000 1.109 232 H CA -0.592 55.347 56.048 -0.181 0.000 1.352 232 H CB 0.704 30.349 29.762 -0.195 0.000 1.461 232 H HN 0.106 nan 8.280 nan 0.000 0.533 233 D N 1.573 121.871 120.400 -0.169 0.000 2.506 233 D HA -0.020 4.620 4.640 0.000 0.000 0.272 233 D C 1.129 177.349 176.300 -0.134 0.000 1.214 233 D CA -0.534 53.344 54.000 -0.204 0.000 1.067 233 D CB 0.856 41.451 40.800 -0.342 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 -0.171 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 -0.143 0.000 0.984 234 E CA 0.757 57.108 56.400 -0.081 0.000 0.806 234 E CB 0.128 29.815 29.700 -0.022 0.000 0.750 234 E HN 0.496 nan 8.360 nan 0.000 0.458 235 H N -0.400 118.603 119.070 -0.112 0.000 2.497 235 H HA 0.430 4.986 4.556 0.000 0.000 0.331 235 H C -0.333 174.939 175.328 -0.094 0.000 1.457 235 H CA -0.676 55.300 56.048 -0.120 0.000 1.459 235 H CB 0.518 30.176 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 0.024 0.000 0.855 236 K CB 1.490 33.980 32.500 -0.016 0.000 1.101 236 K HN 0.694 nan 8.250 nan 0.000 0.434 237 T N 3.237 117.815 114.554 0.040 0.000 2.928 237 T HA 0.347 4.697 4.350 0.000 0.000 0.296 237 T C -1.232 173.459 174.700 -0.015 0.000 1.000 237 T CA -0.686 61.442 62.100 0.046 0.000 0.989 237 T CB 0.904 69.813 68.868 0.069 0.000 1.005 237 T HN 0.279 nan 8.240 nan 0.000 0.442 238 L N 3.600 124.811 121.223 -0.021 0.000 2.275 238 L HA 0.599 4.939 4.340 0.000 0.000 0.288 238 L C -0.332 176.516 176.870 -0.036 0.000 1.046 238 L CA -0.314 54.503 54.840 -0.037 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 3.793 123.680 119.914 -0.045 0.000 2.448 239 V HA 0.486 4.606 4.120 0.000 0.000 0.295 239 V C -0.195 175.860 176.094 -0.065 0.000 1.025 239 V CA -0.923 61.350 62.300 -0.046 0.000 0.859 239 V CB 1.891 33.685 31.823 -0.047 0.000 0.988 239 V HN 0.678 nan 8.190 nan 0.000 0.431 240 K N 5.222 125.581 120.400 -0.067 0.000 2.323 240 K HA 0.654 4.974 4.320 0.000 0.000 0.259 240 K C -1.209 175.318 176.600 -0.122 0.000 0.947 240 K CA -0.471 55.753 56.287 -0.105 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 4.520 124.960 120.570 -0.216 0.000 2.336 241 I HA 0.341 4.511 4.170 0.000 0.000 0.292 241 I C -0.047 175.883 176.117 -0.312 0.000 0.991 241 I CA -0.742 60.396 61.300 -0.271 0.000 1.227 241 I CB 1.470 39.148 38.000 -0.537 0.000 1.366 241 I HN 0.498 nan 8.210 nan 0.000 0.466 242 R N 5.185 125.574 120.500 -0.185 0.000 2.360 242 R HA 0.547 4.887 4.340 0.000 0.000 0.318 242 R C -1.222 174.934 176.300 -0.240 0.000 0.950 242 R CA -0.676 55.267 56.100 -0.262 0.000 0.837 242 R CB 2.107 32.325 30.300 -0.137 0.000 1.165 242 R HN 0.336 nan 8.270 nan 0.000 0.458 243 V N 4.952 124.654 119.914 -0.353 0.000 2.383 243 V HA 0.285 4.405 4.120 0.000 0.000 0.275 243 V C -0.676 175.245 176.094 -0.288 0.000 1.036 243 V CA -0.535 61.676 62.300 -0.147 0.000 0.889 243 V CB 0.625 32.380 31.823 -0.114 0.000 0.985 243 V HN 0.572 nan 8.190 nan 0.000 0.459 244 Y N 3.491 123.835 120.300 0.073 0.000 2.387 244 Y HA 0.553 5.103 4.550 0.000 0.000 0.336 244 Y C 0.299 176.224 175.900 0.043 0.000 1.067 244 Y CA -0.547 57.574 58.100 0.034 0.000 1.114 244 Y CB 1.326 39.767 38.460 -0.033 0.000 1.208 244 Y HN 0.639 nan 8.280 nan 0.000 0.458 245 H N 3.815 122.872 119.070 -0.022 0.000 2.589 245 H HA 0.518 5.074 4.556 0.000 0.000 0.351 245 H C -1.477 173.688 175.328 -0.272 0.000 1.074 245 H CA -0.984 54.886 56.048 -0.296 0.000 1.203 245 H CB 1.554 31.131 29.762 -0.308 0.000 1.558 245 H HN 0.822 nan 8.280 nan 0.000 0.522 246 R N 3.578 123.554 120.500 -0.873 0.000 2.439 246 R HA 0.585 4.925 4.340 0.000 0.000 0.310 246 R C -1.118 174.649 176.300 -0.888 0.000 0.955 246 R CA -0.726 54.986 56.100 -0.646 0.000 0.853 246 R CB 1.209 31.270 30.300 -0.399 0.000 1.171 246 R HN 0.674 nan 8.270 nan 0.000 0.449 247 A N 4.764 127.141 122.820 -0.738 0.000 2.409 247 A HA 0.327 4.647 4.320 0.000 0.000 0.262 247 A C -0.666 176.651 177.584 -0.444 0.000 1.113 247 A CA -0.317 51.276 52.037 -0.740 0.000 0.790 247 A CB 0.315 18.616 19.000 -1.165 0.000 1.046 247 A HN 0.793 nan 8.150 nan 0.000 0.496 248 K N 1.460 121.647 120.400 -0.354 0.000 2.422 248 K HA 0.609 4.930 4.320 0.000 0.000 0.251 248 K C -0.907 175.436 176.600 -0.428 0.000 0.933 248 K CA -0.913 55.090 56.287 -0.473 0.000 0.798 248 K CB 1.129 33.243 32.500 -0.643 0.000 1.238 248 K HN 0.848 nan 8.250 nan 0.000 0.428 249 H N -0.977 118.103 119.070 0.017 0.000 2.960 249 H HA -0.112 4.444 4.556 0.000 0.000 0.325 249 H C -0.725 174.638 175.328 0.059 0.000 1.301 249 H CA -0.122 55.945 56.048 0.031 0.000 1.190 249 H CB -1.655 28.134 29.762 0.045 0.000 1.462 249 H HN 0.317 nan 8.280 nan 0.000 0.442 250 V N 0.799 120.782 119.914 0.115 0.000 2.686 250 V HA 0.177 4.297 4.120 0.000 0.000 0.295 250 V C 0.777 176.848 176.094 -0.039 0.000 1.055 250 V CA 0.313 62.678 62.300 0.107 0.000 1.050 250 V CB 1.701 33.540 31.823 0.027 0.000 0.984 250 V HN 0.452 nan 8.190 nan 0.000 0.482 251 E N 2.128 122.262 120.200 -0.110 0.000 2.278 251 E HA 0.702 5.052 4.350 0.000 0.000 0.272 251 E C -1.030 175.146 176.600 -0.706 0.000 0.890 251 E CA -0.492 55.618 56.400 -0.482 0.000 0.770 251 E CB 1.895 31.313 29.700 -0.469 0.000 1.212 251 E HN 0.881 nan 8.360 nan 0.000 0.415 252 A N 4.519 126.801 122.820 -0.896 0.000 2.371 252 A HA 0.696 5.016 4.320 0.000 0.000 0.311 252 A C -1.513 175.729 177.584 -0.570 0.000 1.068 252 A CA -0.648 50.987 52.037 -0.670 0.000 0.744 252 A CB 1.050 19.343 19.000 -1.179 0.000 1.239 252 A HN 0.566 nan 8.150 nan 0.000 0.435 253 W N 1.774 123.143 121.300 0.115 0.000 2.781 253 W HA 0.486 5.146 4.660 0.000 0.000 0.345 253 W C -0.292 176.383 176.519 0.260 0.000 1.085 253 W CA -0.786 56.676 57.345 0.194 0.000 1.198 253 W CB 1.143 30.762 29.460 0.265 0.000 1.423 253 W HN 0.589 nan 8.180 nan 0.000 0.532 254 I N 1.657 122.488 120.570 0.434 0.000 7.874 254 I HA -0.216 3.954 4.170 0.000 0.000 0.126 254 I C -2.196 174.073 176.117 0.253 0.000 1.833 254 I CA -0.291 61.184 61.300 0.291 0.000 2.070 254 I CB -1.857 36.280 38.000 0.228 0.000 3.702 254 I HN -0.040 nan 8.210 nan 0.000 0.179 255 P HA 0.292 nan 4.420 nan 0.000 0.269 255 P C -0.159 177.151 177.300 0.016 0.000 1.215 255 P CA 0.191 63.367 63.100 0.127 0.000 0.780 255 P CB 0.833 32.594 31.700 0.102 0.000 0.898 256 R N 0.774 121.235 120.500 -0.065 0.000 2.905 256 R HA 0.801 5.141 4.340 0.000 0.000 0.260 256 R C -0.551 175.688 176.300 -0.102 0.000 1.086 256 R CA -1.340 54.699 56.100 -0.102 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 -0.100 0.000 2.511 257 A HA 0.334 4.654 4.320 0.000 0.000 0.242 257 A C -1.891 175.651 177.584 -0.070 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 -0.124 177.161 177.300 -0.026 0.000 1.230 258 P CA -0.473 62.611 63.100 -0.026 0.000 0.788 258 P CB 0.396 32.084 31.700 -0.020 0.000 0.949 259 R N 0.934 121.433 120.500 -0.001 0.000 2.449 259 R HA 0.258 4.598 4.340 0.000 0.000 0.296 259 R C 0.821 177.054 176.300 -0.111 0.000 1.047 259 R CA 0.184 56.248 56.100 -0.060 0.000 1.018 259 R CB 0.132 30.360 30.300 -0.119 0.000 0.962 259 R HN 0.584 nan 8.270 nan 0.000 0.428 260 A N 5.907 128.638 122.820 -0.149 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 -0.142 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 -0.249 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 52.485 54.840 -0.227 0.000 0.804 261 L CB 0.144 42.012 42.059 -0.318 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 -0.108 0.000 0.791 262 P CB 0.391 32.096 31.700 0.007 0.000 0.978 263 Y N -0.551 119.797 120.300 0.080 0.000 2.376 263 Y HA 0.286 4.836 4.550 0.000 0.000 0.325 263 Y C 1.972 177.919 175.900 0.079 0.000 1.199 263 Y CA 0.234 58.386 58.100 0.087 0.000 1.206 263 Y CB 1.455 39.955 38.460 0.067 0.000 1.229 263 Y HN 0.404 nan 8.280 nan 0.000 0.480 264 T N -3.570 111.143 114.554 0.265 0.000 3.010 264 T HA 0.225 4.575 4.350 0.000 0.000 0.252 264 T C 0.222 175.001 174.700 0.133 0.000 0.963 264 T CA 0.097 62.294 62.100 0.161 0.000 0.952 264 T CB 0.314 69.254 68.868 0.120 0.000 1.182 264 T HN 0.396 nan 8.240 nan 0.000 0.495 265 S N -0.304 115.480 115.700 0.140 0.000 2.546 265 S HA 0.665 5.135 4.470 0.000 0.000 0.274 265 S C -1.106 173.526 174.600 0.053 0.000 1.121 265 S CA -0.872 57.380 58.200 0.087 0.000 0.887 265 S CB 1.243 64.495 63.200 0.086 0.000 1.094 265 S HN 0.403 nan 8.310 nan 0.000 0.474 266 I N 3.482 124.065 120.570 0.022 0.000 2.587 266 I HA 0.313 4.483 4.170 0.000 0.000 0.284 266 I C 1.475 177.583 176.117 -0.015 0.000 1.134 266 I CA 1.592 62.881 61.300 -0.019 0.000 1.410 266 I CB 0.494 38.487 38.000 -0.010 0.000 1.392 266 I HN 1.084 nan 8.210 nan 0.000 0.545 267 G N 5.066 113.840 108.800 -0.043 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 44.869 45.100 -0.049 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 1.003 177.397 176.300 0.155 0.000 0.996 268 R CA -0.129 56.016 56.100 0.076 0.000 0.961 268 R CB 0.333 30.684 30.300 0.084 0.000 1.182 268 R HN 0.458 nan 8.270 nan 0.000 0.479 269 T N -2.529 112.138 114.554 0.189 0.000 3.113 269 T HA 0.000 4.350 4.350 0.000 0.000 0.256 269 T C 0.309 175.164 174.700 0.259 0.000 1.131 269 T CA -0.261 61.995 62.100 0.261 0.000 1.074 269 T CB -0.312 68.717 68.868 0.270 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 -0.455 175.172 175.510 0.195 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 -0.872 119.460 120.300 0.053 0.000 2.549 271 Y HA 0.702 5.252 4.550 0.000 0.000 0.339 271 Y C -2.481 173.437 175.900 0.030 0.000 1.053 271 Y CA -2.764 55.350 58.100 0.024 0.000 1.105 271 Y CB 0.340 38.795 38.460 -0.008 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 -1.254 176.095 177.300 0.082 0.000 1.228 272 P CA -0.497 62.656 63.100 0.088 0.000 0.786 272 P CB 1.369 33.127 31.700 0.097 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 0.024 0.000 0.940 273 K CB -0.167 32.332 32.500 -0.001 0.000 0.983 273 K HN 0.451 nan 8.250 nan 0.000 0.475 274 N N -0.099 118.634 118.700 0.056 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 0.058 0.000 1.151 274 N CA 0.506 53.585 53.050 0.049 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 0.119 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 0.020 0.000 2.249 276 E HA 0.433 4.783 4.350 0.000 0.000 0.263 276 E C -2.446 174.151 176.600 -0.005 0.000 0.950 276 E CA -2.164 54.241 56.400 0.008 0.000 0.827 276 E CB 1.130 30.833 29.700 0.005 0.000 1.220 276 E HN 0.408 nan 8.360 nan 0.000 0.411 277 P HA -0.085 nan 4.420 nan 0.000 0.262 277 P C 0.191 177.477 177.300 -0.024 0.000 1.182 277 P CA 0.160 63.250 63.100 -0.016 0.000 0.761 277 P CB 0.581 32.275 31.700 -0.011 0.000 0.795 278 V N 4.029 123.920 119.914 -0.038 0.000 3.354 278 V HA 0.145 4.265 4.120 0.000 0.000 0.258 278 V C 0.627 176.700 176.094 -0.035 0.000 1.159 278 V CA 0.426 62.700 62.300 -0.043 0.000 1.125 278 V CB -0.341 31.440 31.823 -0.070 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 56.494 56.287 -0.009 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 -0.009 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