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 2rr1_1_1 DATA FIRST_RESID 17 DATA SEQUENCE TVASISSGPK HTQKVPILTA NETGATMPVL PSDSIETRTT YMHFNGSETD DATA SEQUENCE VECFLGRAAC VHVTEIQNKD ATGIDNHREA KLFNDWKINL SSLVQLRKKL DATA SEQUENCE ELFTYVRFDS EYTILATASQ PDSANYSSNL VVQAMYVPPG APNPKEWDDY DATA SEQUENCE TWQSASNPSV FFKVGDTSRF SVPYVGLASA YNCFYDGYSH DDAETQYGIT DATA SEQUENCE VLNHMGSMAF RIVNEHDEHK TLVKIRVYHR AKHVEAWIPR APRALPYTSI DATA SEQUENCE GRTNYPKNTE PVIKKRKGDI KSY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.805 174.700 0.175 0.000 1.109 17 T CA 0.000 62.136 62.100 0.061 0.000 1.349 17 T CB 0.000 68.892 68.868 0.040 0.000 0.612 18 V N 1.610 121.618 119.914 0.157 0.000 2.546 18 V HA 0.877 4.997 4.120 0.000 0.000 0.284 18 V C 0.995 177.098 176.094 0.014 0.000 1.050 18 V CA 0.517 62.880 62.300 0.105 0.000 0.981 18 V CB 1.052 32.890 31.823 0.025 0.000 0.990 18 V HN 1.114 nan 8.190 nan 0.000 0.474 19 A N 4.240 127.037 122.820 -0.038 0.000 2.030 19 A HA 0.423 4.743 4.320 0.000 0.000 0.215 19 A C 1.226 178.777 177.584 -0.054 0.000 1.164 19 A CA 0.872 52.889 52.037 -0.033 0.000 0.697 19 A CB -0.325 18.657 19.000 -0.030 0.000 0.827 19 A HN 1.798 nan 8.150 nan 0.000 0.457 20 S N -0.567 115.076 115.700 -0.096 0.000 2.533 20 S HA 0.622 5.092 4.470 0.000 0.000 0.271 20 S C -0.419 174.115 174.600 -0.109 0.000 1.143 20 S CA -0.573 57.577 58.200 -0.083 0.000 0.891 20 S CB 0.968 64.121 63.200 -0.077 0.000 1.105 20 S HN 0.796 nan 8.310 nan 0.000 0.468 21 I N -0.034 120.493 120.570 -0.072 0.000 3.062 21 I HA 0.674 4.844 4.170 0.000 0.000 0.318 21 I C 0.134 176.215 176.117 -0.061 0.000 1.026 21 I CA -0.751 60.508 61.300 -0.069 0.000 1.096 21 I CB 1.540 39.518 38.000 -0.036 0.000 1.348 21 I HN 0.618 nan 8.210 nan 0.000 0.543 22 S N 1.538 117.208 115.700 -0.051 0.000 2.523 22 S HA 0.376 4.846 4.470 0.000 0.000 0.275 22 S C -0.279 174.305 174.600 -0.026 0.000 1.281 22 S CA -0.277 57.899 58.200 -0.040 0.000 1.050 22 S CB 0.141 63.322 63.200 -0.031 0.000 0.937 22 S HN 0.755 nan 8.310 nan 0.000 0.492 23 S N 3.060 118.747 115.700 -0.022 0.000 2.546 23 S HA 0.839 5.309 4.470 0.000 0.000 0.274 23 S C -0.058 174.536 174.600 -0.010 0.000 1.121 23 S CA -0.253 57.939 58.200 -0.013 0.000 0.887 23 S CB 1.451 64.643 63.200 -0.014 0.000 1.094 23 S HN 0.811 nan 8.310 nan 0.000 0.474 24 G N 1.714 110.512 108.800 -0.004 0.000 3.119 24 G HA2 0.758 4.719 3.960 0.000 0.000 0.206 24 G HA3 0.758 4.719 3.960 0.000 0.000 0.206 24 G C -3.053 171.849 174.900 0.002 0.000 1.313 24 G CA -1.671 43.428 45.100 -0.002 0.000 1.010 24 G HN 0.621 nan 8.290 nan 0.000 0.578 25 P HA 0.265 nan 4.420 nan 0.000 0.268 25 P C -0.722 176.591 177.300 0.022 0.000 1.208 25 P CA 0.163 63.270 63.100 0.012 0.000 0.777 25 P CB 0.648 32.359 31.700 0.018 0.000 0.875 26 K N 0.789 121.206 120.400 0.029 0.000 2.427 26 K HA 0.389 4.709 4.320 0.000 0.000 0.252 26 K C -1.229 175.425 176.600 0.090 0.000 0.931 26 K CA -0.582 55.733 56.287 0.046 0.000 0.793 26 K CB 1.171 33.685 32.500 0.023 0.000 1.211 26 K HN 0.583 nan 8.250 nan 0.000 0.426 27 H N 2.274 121.343 119.070 -0.003 0.000 2.562 27 H HA 0.253 4.809 4.556 0.000 0.000 0.230 27 H C -1.250 174.077 175.328 -0.002 0.000 1.415 27 H CA -0.426 55.620 56.048 -0.002 0.000 1.454 27 H CB 0.496 30.256 29.762 -0.002 0.000 1.716 27 H HN 0.634 nan 8.280 nan 0.000 0.538 28 T N -0.294 114.370 114.554 0.185 0.000 2.919 28 T HA 0.113 4.463 4.350 0.000 0.000 0.282 28 T C 0.746 175.504 174.700 0.097 0.000 1.020 28 T CA -0.907 61.259 62.100 0.110 0.000 0.994 28 T CB 2.213 71.115 68.868 0.056 0.000 1.180 28 T HN 0.416 nan 8.240 nan 0.000 0.566 29 Q N -0.625 119.209 119.800 0.057 0.000 2.247 29 Q HA 0.289 4.629 4.340 0.000 0.000 0.211 29 Q C 0.088 176.104 176.000 0.027 0.000 0.861 29 Q CA 0.303 56.130 55.803 0.040 0.000 0.949 29 Q CB 0.335 29.089 28.738 0.025 0.000 1.115 29 Q HN 0.427 nan 8.270 nan 0.000 0.507 30 K N 0.566 120.983 120.400 0.027 0.000 2.414 30 K HA 0.325 4.645 4.320 0.000 0.000 0.251 30 K C -1.473 175.137 176.600 0.017 0.000 1.037 30 K CA -0.376 55.922 56.287 0.018 0.000 0.980 30 K CB 1.140 33.650 32.500 0.016 0.000 1.280 30 K HN -0.085 nan 8.250 nan 0.000 0.451 31 V N 6.605 126.527 119.914 0.013 0.000 2.288 31 V HA 0.157 4.277 4.120 0.000 0.000 0.266 31 V C -1.175 174.923 176.094 0.006 0.000 1.048 31 V CA -1.235 61.070 62.300 0.009 0.000 0.842 31 V CB 0.888 32.715 31.823 0.008 0.000 1.064 31 V HN 0.722 nan 8.190 nan 0.000 0.472 32 P HA -0.070 nan 4.420 nan 0.000 0.230 32 P C 1.163 178.464 177.300 0.001 0.000 1.158 32 P CA 0.875 63.977 63.100 0.003 0.000 0.769 32 P CB 0.318 32.020 31.700 0.002 0.000 0.807 33 I N -4.522 116.048 120.570 -0.000 0.000 3.793 33 I HA 0.208 4.379 4.170 0.000 0.000 0.315 33 I C 0.486 176.602 176.117 -0.001 0.000 1.275 33 I CA -0.092 61.207 61.300 -0.002 0.000 1.214 33 I CB -0.244 37.754 38.000 -0.004 0.000 1.018 33 I HN -0.263 nan 8.210 nan 0.000 0.439 34 L N 1.824 123.047 121.223 0.000 0.000 2.257 34 L HA 0.459 4.799 4.340 0.000 0.000 0.290 34 L C 0.170 177.041 176.870 0.002 0.000 1.044 34 L CA -0.029 54.812 54.840 0.001 0.000 0.810 34 L CB 1.500 43.559 42.059 0.001 0.000 1.193 34 L HN 0.204 nan 8.230 nan 0.000 0.425 35 T N 2.117 116.672 114.554 0.001 0.000 2.693 35 T HA 0.775 5.125 4.350 0.000 0.000 0.278 35 T C -1.299 173.403 174.700 0.002 0.000 0.994 35 T CA -0.347 61.754 62.100 0.002 0.000 1.033 35 T CB 1.837 70.707 68.868 0.002 0.000 1.342 35 T HN 0.523 nan 8.240 nan 0.000 0.538 36 A N 2.252 125.073 122.820 0.002 0.000 2.586 36 A HA 0.489 4.809 4.320 0.000 0.000 0.320 36 A C 0.417 178.002 177.584 0.002 0.000 1.281 36 A CA -0.564 51.474 52.037 0.002 0.000 0.775 36 A CB -0.086 18.916 19.000 0.003 0.000 1.122 36 A HN 0.719 nan 8.150 nan 0.000 0.470 37 N N 1.223 119.924 118.700 0.001 0.000 2.585 37 N HA -0.112 4.628 4.740 0.000 0.000 0.188 37 N C 1.195 176.706 175.510 0.002 0.000 1.102 37 N CA 0.968 54.019 53.050 0.001 0.000 0.920 37 N CB 0.242 38.729 38.487 -0.000 0.000 0.963 37 N HN 0.712 nan 8.380 nan 0.000 0.447 38 E N -0.769 119.432 120.200 0.002 0.000 2.338 38 E HA -0.091 4.259 4.350 0.000 0.000 0.197 38 E C 1.688 178.290 176.600 0.004 0.000 1.007 38 E CA 0.937 57.339 56.400 0.002 0.000 0.849 38 E CB -1.172 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 1.671 176.376 174.700 0.007 0.000 1.093 39 T CA 1.061 63.164 62.100 0.006 0.000 1.129 39 T CB -0.101 68.771 68.868 0.006 0.000 0.899 39 T HN 0.334 nan 8.240 nan 0.000 0.491 40 G N 0.933 109.736 108.800 0.006 0.000 2.176 40 G HA2 0.054 4.014 3.960 0.000 0.000 0.232 40 G HA3 0.054 4.014 3.960 0.000 0.000 0.232 40 G C 0.211 175.115 174.900 0.008 0.000 0.986 40 G CA -0.094 45.010 45.100 0.007 0.000 0.643 40 G HN 1.142 nan 8.290 nan 0.000 0.522 41 A N -0.140 122.685 122.820 0.008 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 0.009 0.000 1.106 41 A HN 0.724 nan 8.150 nan 0.000 0.493 42 T N 2.643 117.201 114.554 0.007 0.000 2.947 42 T HA 0.350 4.700 4.350 0.000 0.000 0.337 42 T C -0.024 174.679 174.700 0.005 0.000 1.139 42 T CA -0.075 62.028 62.100 0.004 0.000 0.992 42 T CB -0.079 68.791 68.868 0.004 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 -0.015 0.000 3.239 51 I HA 0.671 4.841 4.170 0.000 0.000 0.314 51 I C -1.133 174.975 176.117 -0.015 0.000 1.126 51 I CA -1.208 60.083 61.300 -0.016 0.000 0.973 51 I CB 1.684 39.673 38.000 -0.018 0.000 1.252 51 I HN -0.193 nan 8.210 nan 0.000 0.463 52 E N 2.350 122.541 120.200 -0.015 0.000 2.194 52 E HA 0.322 4.672 4.350 0.000 0.000 0.284 52 E C -0.647 175.941 176.600 -0.020 0.000 1.035 52 E CA -0.369 56.022 56.400 -0.015 0.000 0.836 52 E CB 1.417 31.109 29.700 -0.013 0.000 1.070 52 E HN 0.729 nan 8.360 nan 0.000 0.401 53 T N 0.858 115.398 114.554 -0.024 0.000 2.938 53 T HA 0.668 5.018 4.350 0.000 0.000 0.285 53 T C 0.025 174.703 174.700 -0.037 0.000 1.028 53 T CA -1.143 60.938 62.100 -0.032 0.000 1.005 53 T CB 1.545 70.391 68.868 -0.037 0.000 1.157 53 T HN 0.542 nan 8.240 nan 0.000 0.550 54 R N -0.697 119.774 120.500 -0.048 0.000 2.854 54 R HA 0.675 5.015 4.340 0.000 0.000 0.271 54 R C -0.911 175.334 176.300 -0.093 0.000 0.996 54 R CA -0.820 55.247 56.100 -0.056 0.000 0.961 54 R CB 0.737 31.009 30.300 -0.048 0.000 1.182 54 R HN 0.539 nan 8.270 nan 0.000 0.479 55 T N 1.869 116.351 114.554 -0.120 0.000 2.919 55 T HA 0.299 4.649 4.350 0.000 0.000 0.302 55 T C -0.187 174.329 174.700 -0.307 0.000 1.031 55 T CA 0.131 62.094 62.100 -0.228 0.000 1.127 55 T CB 0.790 69.507 68.868 -0.251 0.000 0.952 55 T HN 0.748 nan 8.240 nan 0.000 0.540 56 T N 0.194 114.493 114.554 -0.426 0.000 2.923 56 T HA 0.607 4.957 4.350 0.000 0.000 0.311 56 T C -1.443 172.920 174.700 -0.561 0.000 1.183 56 T CA -0.921 60.945 62.100 -0.390 0.000 1.020 56 T CB 0.824 69.613 68.868 -0.132 0.000 1.165 56 T HN 0.370 nan 8.240 nan 0.000 0.482 57 Y N 1.220 121.479 120.300 -0.068 0.000 2.453 57 Y HA 0.537 5.087 4.550 0.000 0.000 0.326 57 Y C 1.856 177.570 175.900 -0.311 0.000 1.186 57 Y CA -1.737 56.209 58.100 -0.256 0.000 1.200 57 Y CB 1.173 39.361 38.460 -0.453 0.000 1.247 57 Y HN 0.491 nan 8.280 nan 0.000 0.482 58 M N 0.253 119.807 119.600 -0.077 0.000 2.193 58 M HA -0.121 4.359 4.480 0.000 0.000 0.265 58 M C 0.314 176.670 176.300 0.094 0.000 1.071 58 M CA 1.318 56.632 55.300 0.024 0.000 1.140 58 M CB -0.531 32.117 32.600 0.078 0.000 1.369 58 M HN 0.834 nan 8.290 nan 0.000 0.423 59 H N -1.873 117.304 119.070 0.177 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 -0.281 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 1.821 176.376 174.600 -0.075 0.000 1.033 63 S CA 1.763 59.873 58.200 -0.151 0.000 1.011 63 S CB -0.075 63.023 63.200 -0.169 0.000 0.852 63 S HN 0.769 nan 8.310 nan 0.000 0.457 64 E N 0.508 120.669 120.200 -0.066 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 0.036 0.000 3.043 65 T HA 0.092 4.442 4.350 0.000 0.000 0.272 65 T C 0.403 175.109 174.700 0.010 0.000 0.990 65 T CA -0.581 61.535 62.100 0.026 0.000 0.897 65 T CB 0.247 69.125 68.868 0.017 0.000 1.111 65 T HN -0.009 nan 8.240 nan 0.000 0.529 66 D N 2.467 122.877 120.400 0.017 0.000 2.443 66 D HA 0.000 4.641 4.640 0.000 0.000 0.239 66 D C 1.878 178.205 176.300 0.044 0.000 1.136 66 D CA 0.230 54.235 54.000 0.007 0.000 0.879 66 D CB 1.964 42.760 40.800 -0.006 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 0.017 0.000 2.720 67 V HA -0.187 3.933 4.120 0.000 0.000 0.256 67 V C 1.935 178.066 176.094 0.063 0.000 1.082 67 V CA 1.956 64.293 62.300 0.062 0.000 1.101 67 V CB -0.540 31.221 31.823 -0.104 0.000 0.693 67 V HN 0.595 nan 8.190 nan 0.000 0.479 68 E N -0.150 120.058 120.200 0.014 0.000 2.150 68 E HA -0.185 4.166 4.350 0.000 0.000 0.193 68 E C 2.060 178.670 176.600 0.018 0.000 0.985 68 E CA 1.751 58.153 56.400 0.003 0.000 0.814 68 E CB -0.583 29.117 29.700 -0.001 0.000 0.752 68 E HN 0.711 nan 8.360 nan 0.000 0.466 69 C N -0.556 118.774 119.300 0.051 0.000 2.486 69 C HA 0.024 4.484 4.460 0.000 0.000 0.279 69 C C 2.366 177.421 174.990 0.108 0.000 1.302 69 C CA 0.547 59.599 59.018 0.056 0.000 1.720 69 C CB -1.425 26.352 27.740 0.062 0.000 2.030 69 C HN 0.635 nan 8.230 nan 0.000 0.490 70 F N 1.336 121.286 119.950 0.001 0.000 2.134 70 F HA 0.049 4.576 4.527 0.000 0.000 0.299 70 F C 1.760 177.569 175.800 0.014 0.000 1.097 70 F CA 1.745 59.763 58.000 0.030 0.000 1.264 70 F CB -0.209 38.840 39.000 0.080 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 -0.011 0.000 2.640 71 L HA 0.248 4.588 4.340 0.000 0.000 0.230 71 L C 1.957 178.724 176.870 -0.173 0.000 1.123 71 L CA 0.501 55.248 54.840 -0.154 0.000 0.900 71 L CB -0.501 41.492 42.059 -0.111 0.000 1.146 71 L HN 0.198 nan 8.230 nan 0.000 0.484 72 G N 1.137 109.866 108.800 -0.118 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 0.543 175.360 174.900 -0.138 0.000 1.222 72 G CA -0.388 44.629 45.100 -0.138 0.000 0.871 72 G HN 0.301 nan 8.290 nan 0.000 0.525 73 R N -0.770 119.649 120.500 -0.135 0.000 2.732 73 R HA 0.765 5.105 4.340 0.000 0.000 0.278 73 R C -0.227 176.001 176.300 -0.120 0.000 0.976 73 R CA -0.824 55.207 56.100 -0.115 0.000 0.963 73 R CB 1.270 31.518 30.300 -0.086 0.000 1.150 73 R HN -0.050 nan 8.270 nan 0.000 0.478 74 A N 1.295 124.052 122.820 -0.106 0.000 2.520 74 A HA 0.459 4.779 4.320 0.000 0.000 0.245 74 A C -0.120 177.479 177.584 0.025 0.000 1.072 74 A CA 0.113 52.114 52.037 -0.060 0.000 0.761 74 A CB 0.009 18.968 19.000 -0.069 0.000 1.004 74 A HN 0.850 nan 8.150 nan 0.000 0.499 75 A N 1.729 124.590 122.820 0.069 0.000 2.374 75 A HA 0.553 4.873 4.320 0.000 0.000 0.317 75 A C -0.063 177.575 177.584 0.090 0.000 1.094 75 A CA -0.360 51.722 52.037 0.075 0.000 0.765 75 A CB 0.841 19.838 19.000 -0.004 0.000 1.268 75 A HN 1.519 nan 8.150 nan 0.000 0.438 76 C N 2.681 121.985 119.300 0.007 0.000 2.629 76 C HA 0.423 4.883 4.460 0.000 0.000 0.410 76 C C 1.514 176.370 174.990 -0.224 0.000 1.339 76 C CA 0.457 59.256 59.018 -0.364 0.000 1.810 76 C CB -0.954 26.563 27.740 -0.372 0.000 2.549 76 C HN 1.199 nan 8.230 nan 0.000 0.589 77 V N 2.522 122.296 119.914 -0.232 0.000 3.605 77 V HA 0.403 4.523 4.120 0.000 0.000 0.284 77 V C 0.067 176.100 176.094 -0.101 0.000 1.386 77 V CA 0.592 62.845 62.300 -0.077 0.000 1.053 77 V CB -0.981 30.878 31.823 0.061 0.000 0.857 77 V HN 0.967 nan 8.190 nan 0.000 0.436 78 H N -0.840 117.971 119.070 -0.431 0.000 3.153 78 H HA 0.653 5.209 4.556 0.000 0.000 0.323 78 H C -2.006 173.019 175.328 -0.505 0.000 1.096 78 H CA -0.270 55.432 56.048 -0.575 0.000 1.385 78 H CB 1.892 30.891 29.762 -1.272 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 -0.859 0.000 2.444 79 V HA 0.582 4.702 4.120 0.000 0.000 0.294 79 V C 0.208 175.799 176.094 -0.838 0.000 1.022 79 V CA -0.339 61.553 62.300 -0.680 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 3.293 117.431 114.554 -0.693 0.000 2.773 80 T HA 0.755 5.105 4.350 0.000 0.000 0.278 80 T C -1.339 173.198 174.700 -0.273 0.000 1.011 80 T CA -0.456 61.382 62.100 -0.437 0.000 1.014 80 T CB 2.018 70.732 68.868 -0.257 0.000 1.293 80 T HN 0.968 nan 8.240 nan 0.000 0.554 81 E N 1.020 121.128 120.200 -0.153 0.000 2.363 81 E HA 0.564 4.914 4.350 0.000 0.000 0.281 81 E C -1.478 175.093 176.600 -0.048 0.000 0.953 81 E CA -0.866 55.467 56.400 -0.112 0.000 0.778 81 E CB 1.519 31.161 29.700 -0.098 0.000 1.220 81 E HN 0.761 nan 8.360 nan 0.000 0.431 82 I N -0.495 120.052 120.570 -0.038 0.000 2.934 82 I HA 0.542 4.712 4.170 0.000 0.000 0.306 82 I C -1.035 175.061 176.117 -0.036 0.000 1.110 82 I CA -0.990 60.308 61.300 -0.003 0.000 1.019 82 I CB 2.175 40.212 38.000 0.062 0.000 1.227 82 I HN 0.654 nan 8.210 nan 0.000 0.434 83 Q N 2.448 122.217 119.800 -0.052 0.000 2.433 83 Q HA 0.489 4.829 4.340 0.000 0.000 0.279 83 Q C -1.543 174.378 176.000 -0.132 0.000 1.105 83 Q CA -0.947 54.809 55.803 -0.079 0.000 0.815 83 Q CB 2.334 31.026 28.738 -0.077 0.000 1.403 83 Q HN 0.663 nan 8.270 nan 0.000 0.435 84 N N 1.502 120.121 118.700 -0.134 0.000 2.437 84 N HA 0.300 5.040 4.740 0.000 0.000 0.259 84 N C -1.651 173.750 175.510 -0.183 0.000 0.983 84 N CA -0.260 52.669 53.050 -0.200 0.000 0.937 84 N CB 0.803 39.194 38.487 -0.160 0.000 1.122 84 N HN 0.690 nan 8.380 nan 0.000 0.499 85 K N 0.983 121.237 120.400 -0.243 0.000 2.578 85 K HA 0.281 4.601 4.320 0.000 0.000 0.287 85 K C -1.509 174.913 176.600 -0.297 0.000 1.010 85 K CA -0.924 55.237 56.287 -0.210 0.000 0.889 85 K CB 0.523 32.916 32.500 -0.179 0.000 1.514 85 K HN 0.182 nan 8.250 nan 0.000 0.424 86 D N 0.754 120.904 120.400 -0.416 0.000 2.434 86 D HA 0.132 4.772 4.640 0.000 0.000 0.252 86 D C 0.492 176.590 176.300 -0.338 0.000 1.185 86 D CA 0.188 53.807 54.000 -0.635 0.000 0.886 86 D CB 1.349 41.600 40.800 -0.915 0.000 1.148 86 D HN 0.615 nan 8.370 nan 0.000 0.483 87 A N 3.514 126.181 122.820 -0.254 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 -0.043 0.000 1.187 87 A CA -0.054 51.870 52.037 -0.189 0.000 0.823 87 A CB -0.227 18.644 19.000 -0.215 0.000 0.846 87 A HN 0.543 nan 8.150 nan 0.000 0.486 88 T N 1.000 115.520 114.554 -0.057 0.000 2.822 88 T HA 0.344 4.695 4.350 0.000 0.000 0.288 88 T C 1.344 176.043 174.700 -0.000 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 3.341 112.169 108.800 0.047 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 -0.015 174.921 174.900 0.061 0.000 1.010 89 G CA -0.426 44.703 45.100 0.048 0.000 0.736 89 G HN 0.625 nan 8.290 nan 0.000 0.513 90 I N 0.423 121.053 120.570 0.101 0.000 2.336 90 I HA 0.400 4.570 4.170 0.000 0.000 0.292 90 I C 0.548 176.786 176.117 0.201 0.000 0.991 90 I CA -1.816 59.555 61.300 0.119 0.000 1.227 90 I CB 1.435 39.478 38.000 0.070 0.000 1.366 90 I HN -0.100 nan 8.210 nan 0.000 0.466 91 D N 3.286 123.773 120.400 0.144 0.000 2.349 91 D HA 0.032 4.672 4.640 0.000 0.000 0.215 91 D C 0.541 176.934 176.300 0.155 0.000 1.016 91 D CA 0.834 54.914 54.000 0.134 0.000 0.870 91 D CB 0.196 41.045 40.800 0.083 0.000 0.917 91 D HN 0.617 nan 8.370 nan 0.000 0.524 92 N N -0.247 118.580 118.700 0.212 0.000 2.701 92 N HA 0.027 4.767 4.740 0.000 0.000 0.258 92 N C 0.321 175.998 175.510 0.277 0.000 1.262 92 N CA -0.241 52.927 53.050 0.196 0.000 0.780 92 N CB 0.367 38.919 38.487 0.108 0.000 1.380 92 N HN 0.007 nan 8.380 nan 0.000 0.548 93 H N 0.747 119.940 119.070 0.205 0.000 2.352 93 H HA -0.175 4.381 4.556 0.000 0.000 0.299 93 H C 2.013 177.362 175.328 0.035 0.000 1.097 93 H CA 1.247 57.454 56.048 0.265 0.000 1.311 93 H CB 0.469 30.592 29.762 0.601 0.000 1.377 93 H HN 0.430 nan 8.280 nan 0.000 0.504 94 R N 1.692 122.234 120.500 0.071 0.000 2.081 94 R HA -0.125 4.215 4.340 0.000 0.000 0.235 94 R C 1.902 178.075 176.300 -0.212 0.000 1.131 94 R CA 1.646 57.457 56.100 -0.482 0.000 0.960 94 R CB -0.322 29.800 30.300 -0.297 0.000 0.856 94 R HN 0.353 nan 8.270 nan 0.000 0.436 95 E N -0.849 119.324 120.200 -0.045 0.000 2.268 95 E HA -0.045 4.305 4.350 0.000 0.000 0.195 95 E C 1.008 177.597 176.600 -0.018 0.000 0.995 95 E CA 0.875 57.263 56.400 -0.020 0.000 0.836 95 E CB 0.021 29.730 29.700 0.015 0.000 0.763 95 E HN 0.504 nan 8.360 nan 0.000 0.491 96 A N 0.899 123.715 122.820 -0.005 0.000 2.278 96 A HA -0.005 4.315 4.320 0.000 0.000 0.212 96 A C 0.183 177.740 177.584 -0.045 0.000 1.213 96 A CA -0.029 51.996 52.037 -0.021 0.000 0.840 96 A CB 0.034 19.025 19.000 -0.014 0.000 0.866 96 A HN 0.067 nan 8.150 nan 0.000 0.489 97 K N -0.842 119.519 120.400 -0.065 0.000 3.071 97 K HA -0.197 4.123 4.320 0.000 0.000 0.265 97 K C 0.451 177.035 176.600 -0.027 0.000 1.060 97 K CA 0.799 57.048 56.287 -0.063 0.000 0.767 97 K CB -2.636 29.839 32.500 -0.041 0.000 1.241 97 K HN 0.563 nan 8.250 nan 0.000 0.486 98 L N -0.541 120.685 121.223 0.005 0.000 2.551 98 L HA 0.030 4.370 4.340 0.000 0.000 0.228 98 L C 0.972 178.035 176.870 0.322 0.000 1.153 98 L CA 0.954 55.836 54.840 0.069 0.000 0.851 98 L CB -0.157 41.929 42.059 0.044 0.000 0.959 98 L HN 0.425 nan 8.230 nan 0.000 0.451 99 F N -2.943 117.107 119.950 0.168 0.000 3.031 99 F HA 0.399 4.926 4.527 0.000 0.000 0.326 99 F C -1.400 174.565 175.800 0.275 0.000 1.143 99 F CA -1.320 56.830 58.000 0.250 0.000 0.871 99 F CB 0.987 40.207 39.000 0.367 0.000 1.377 99 F HN -0.229 nan 8.300 nan 0.000 0.462 100 N N -0.506 118.409 118.700 0.358 0.000 3.185 100 N HA 0.325 5.065 4.740 0.000 0.000 0.238 100 N C -2.618 173.164 175.510 0.453 0.000 1.451 100 N CA -0.791 52.368 53.050 0.182 0.000 0.888 100 N CB 2.093 40.711 38.487 0.218 0.000 1.413 100 N HN 0.736 nan 8.380 nan 0.000 0.511 101 D N 0.193 120.802 120.400 0.347 0.000 2.340 101 D HA 0.322 4.962 4.640 0.000 0.000 0.240 101 D C -1.404 175.185 176.300 0.482 0.000 1.001 101 D CA -0.020 54.198 54.000 0.363 0.000 0.888 101 D CB 1.830 42.769 40.800 0.231 0.000 1.310 101 D HN 0.356 nan 8.370 nan 0.000 0.474 102 W N 2.882 124.286 121.300 0.173 0.000 2.543 102 W HA 0.215 4.875 4.660 0.000 0.000 0.318 102 W C -0.530 175.970 176.519 -0.031 0.000 1.002 102 W CA -0.966 56.419 57.345 0.066 0.000 1.302 102 W CB 0.748 30.250 29.460 0.070 0.000 1.299 102 W HN 0.038 nan 8.180 nan 0.000 0.424 103 K N 7.848 128.193 120.400 -0.092 0.000 2.054 103 K HA 0.120 4.440 4.320 0.000 0.000 0.242 103 K C 0.472 176.667 176.600 -0.675 0.000 1.157 103 K CA -0.099 56.029 56.287 -0.264 0.000 1.079 103 K CB -0.515 31.944 32.500 -0.068 0.000 1.331 103 K HN 0.655 nan 8.250 nan 0.000 0.317 104 I N 3.494 123.418 120.570 -1.077 0.000 3.087 104 I HA -0.320 3.850 4.170 0.000 0.000 0.318 104 I C 0.597 176.237 176.117 -0.796 0.000 1.209 104 I CA 1.059 61.420 61.300 -1.565 0.000 1.460 104 I CB -0.149 37.255 38.000 -0.994 0.000 1.306 104 I HN 0.728 nan 8.210 nan 0.000 0.560 105 N N 3.978 122.292 118.700 -0.644 0.000 4.104 105 N HA 0.186 4.926 4.740 0.000 0.000 0.214 105 N C -0.934 174.590 175.510 0.023 0.000 1.270 105 N CA -0.703 52.223 53.050 -0.208 0.000 0.894 105 N CB 0.467 38.880 38.487 -0.123 0.000 1.495 105 N HN 0.230 nan 8.380 nan 0.000 0.506 106 L N 0.331 121.533 121.223 -0.036 0.000 2.672 106 L HA 0.458 4.798 4.340 0.000 0.000 0.236 106 L C 1.586 178.424 176.870 -0.054 0.000 1.092 106 L CA 0.702 55.520 54.840 -0.036 0.000 0.887 106 L CB -0.327 41.632 42.059 -0.168 0.000 1.168 106 L HN 0.808 nan 8.230 nan 0.000 0.502 107 S N -1.468 114.188 115.700 -0.075 0.000 2.603 107 S HA -0.064 4.407 4.470 0.000 0.000 0.229 107 S C 2.088 176.622 174.600 -0.109 0.000 0.972 107 S CA 0.956 59.078 58.200 -0.130 0.000 0.935 107 S CB -0.031 63.088 63.200 -0.134 0.000 0.769 107 S HN 0.414 nan 8.310 nan 0.000 0.536 108 S N 0.476 116.171 115.700 -0.009 0.000 2.395 108 S HA 0.230 4.700 4.470 0.000 0.000 0.225 108 S C 0.520 175.113 174.600 -0.012 0.000 1.027 108 S CA 0.305 58.521 58.200 0.027 0.000 0.965 108 S CB 0.024 63.313 63.200 0.148 0.000 0.812 108 S HN 0.361 nan 8.310 nan 0.000 0.482 109 L N 2.671 123.879 121.223 -0.024 0.000 2.282 109 L HA 0.336 4.676 4.340 0.000 0.000 0.288 109 L C 1.405 178.232 176.870 -0.071 0.000 1.033 109 L CA -0.451 54.365 54.840 -0.040 0.000 0.807 109 L CB 1.910 43.943 42.059 -0.044 0.000 1.209 109 L HN 0.190 nan 8.230 nan 0.000 0.423 110 V N 0.541 120.425 119.914 -0.050 0.000 2.548 110 V HA -0.184 3.936 4.120 0.000 0.000 0.249 110 V C 1.875 177.978 176.094 0.013 0.000 1.055 110 V CA 0.916 63.190 62.300 -0.042 0.000 1.065 110 V CB -0.641 31.250 31.823 0.114 0.000 0.681 110 V HN 0.909 nan 8.190 nan 0.000 0.462 111 Q N 0.159 119.966 119.800 0.012 0.000 1.998 111 Q HA -0.264 4.076 4.340 0.000 0.000 0.209 111 Q C 2.327 178.317 176.000 -0.017 0.000 1.002 111 Q CA 2.616 58.425 55.803 0.010 0.000 0.858 111 Q CB -0.481 28.255 28.738 -0.003 0.000 0.932 111 Q HN 0.653 nan 8.270 nan 0.000 0.416 112 L N 0.845 122.040 121.223 -0.047 0.000 2.079 112 L HA -0.211 4.129 4.340 0.000 0.000 0.210 112 L C 2.432 179.267 176.870 -0.058 0.000 1.081 112 L CA 1.764 56.560 54.840 -0.073 0.000 0.752 112 L CB -0.399 41.611 42.059 -0.080 0.000 0.896 112 L HN 0.108 nan 8.230 nan 0.000 0.433 113 R N -0.072 120.387 120.500 -0.069 0.000 2.083 113 R HA -0.258 4.082 4.340 0.000 0.000 0.237 113 R C 2.482 178.799 176.300 0.028 0.000 1.137 113 R CA 2.129 58.174 56.100 -0.093 0.000 0.951 113 R CB -0.336 29.794 30.300 -0.283 0.000 0.851 113 R HN 0.465 nan 8.270 nan 0.000 0.434 114 K N 0.597 121.069 120.400 0.119 0.000 2.057 114 K HA -0.168 4.152 4.320 0.000 0.000 0.207 114 K C 1.892 178.573 176.600 0.136 0.000 1.049 114 K CA 1.588 57.999 56.287 0.208 0.000 0.931 114 K CB 0.041 32.665 32.500 0.207 0.000 0.714 114 K HN 0.126 nan 8.250 nan 0.000 0.440 115 K N 0.550 120.995 120.400 0.075 0.000 2.009 115 K HA -0.145 4.175 4.320 0.000 0.000 0.210 115 K C 2.198 178.890 176.600 0.153 0.000 1.049 115 K CA 1.640 57.966 56.287 0.065 0.000 0.929 115 K CB -0.230 32.141 32.500 -0.215 0.000 0.714 115 K HN 0.190 nan 8.250 nan 0.000 0.440 116 L N 1.062 122.362 121.223 0.127 0.000 2.141 116 L HA -0.152 4.188 4.340 0.000 0.000 0.209 116 L C 1.532 178.552 176.870 0.251 0.000 1.094 116 L CA 1.186 56.169 54.840 0.238 0.000 0.763 116 L CB -0.215 41.938 42.059 0.156 0.000 0.908 116 L HN 0.182 nan 8.230 nan 0.000 0.437 117 E N -0.186 120.121 120.200 0.179 0.000 2.403 117 E HA -0.057 4.293 4.350 0.000 0.000 0.187 117 E C 1.408 178.137 176.600 0.215 0.000 1.073 117 E CA -0.173 56.404 56.400 0.295 0.000 0.888 117 E CB 0.234 30.149 29.700 0.360 0.000 1.035 117 E HN 0.239 nan 8.360 nan 0.000 0.471 118 L N -0.087 121.094 121.223 -0.070 0.000 2.492 118 L HA 0.115 4.455 4.340 0.000 0.000 0.223 118 L C -0.099 176.380 176.870 -0.653 0.000 1.132 118 L CA 1.099 55.689 54.840 -0.415 0.000 0.850 118 L CB 0.033 41.749 42.059 -0.572 0.000 0.966 118 L HN -0.026 nan 8.230 nan 0.000 0.454 119 F N -2.744 117.346 119.950 0.233 0.000 2.561 119 F HA 0.337 4.864 4.527 0.000 0.000 0.321 119 F C 1.558 177.523 175.800 0.276 0.000 1.065 119 F CA -0.730 57.403 58.000 0.221 0.000 0.934 119 F CB 1.209 40.352 39.000 0.237 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 0.341 0.000 2.901 120 T HA 0.042 4.392 4.350 0.000 0.000 0.252 120 T C -0.617 174.070 174.700 -0.023 0.000 1.035 120 T CA 1.055 63.219 62.100 0.106 0.000 1.142 120 T CB -0.102 68.583 68.868 -0.306 0.000 0.869 120 T HN 0.273 nan 8.240 nan 0.000 0.442 121 Y N -0.060 120.522 120.300 0.471 0.000 2.446 121 Y HA 0.729 5.279 4.550 0.000 0.000 0.345 121 Y C -0.341 175.894 175.900 0.559 0.000 0.984 121 Y CA -1.558 56.802 58.100 0.433 0.000 1.058 121 Y CB 1.530 40.178 38.460 0.315 0.000 1.220 121 Y HN -0.201 nan 8.280 nan 0.000 0.455 122 V N 3.462 123.764 119.914 0.647 0.000 2.888 122 V HA 0.621 4.741 4.120 0.000 0.000 0.309 122 V C -1.267 175.061 176.094 0.389 0.000 1.114 122 V CA -0.891 61.726 62.300 0.529 0.000 0.940 122 V CB 2.594 34.767 31.823 0.582 0.000 1.021 122 V HN 0.815 nan 8.190 nan 0.000 0.426 123 R N 4.630 125.260 120.500 0.217 0.000 2.574 123 R HA 0.754 5.094 4.340 0.000 0.000 0.288 123 R C -2.028 174.228 176.300 -0.074 0.000 1.004 123 R CA -0.293 55.667 56.100 -0.232 0.000 0.895 123 R CB 1.890 32.018 30.300 -0.288 0.000 1.191 123 R HN 0.674 nan 8.270 nan 0.000 0.444 124 F N -0.321 119.717 119.950 0.146 0.000 2.770 124 F HA 0.432 4.959 4.527 0.000 0.000 0.313 124 F C -1.443 174.528 175.800 0.285 0.000 1.154 124 F CA -1.394 56.717 58.000 0.185 0.000 0.923 124 F CB 0.713 39.819 39.000 0.177 0.000 1.301 124 F HN 0.227 nan 8.300 nan 0.000 0.449 125 D N 1.031 121.698 120.400 0.445 0.000 2.312 125 D HA 0.506 5.146 4.640 0.000 0.000 0.248 125 D C -0.743 175.740 176.300 0.304 0.000 1.086 125 D CA -0.116 54.091 54.000 0.345 0.000 0.948 125 D CB 1.946 42.881 40.800 0.226 0.000 1.162 125 D HN 0.553 nan 8.370 nan 0.000 0.446 126 S N 0.249 116.087 115.700 0.230 0.000 2.501 126 S HA 0.279 4.749 4.470 0.000 0.000 0.301 126 S C -0.230 174.241 174.600 -0.215 0.000 1.096 126 S CA -0.840 57.325 58.200 -0.059 0.000 1.063 126 S CB 2.105 65.399 63.200 0.157 0.000 1.042 126 S HN 0.409 nan 8.310 nan 0.000 0.494 127 E N 2.255 122.159 120.200 -0.492 0.000 2.129 127 E HA 0.302 4.652 4.350 0.000 0.000 0.268 127 E C -1.628 174.645 176.600 -0.544 0.000 0.900 127 E CA -0.470 55.706 56.400 -0.374 0.000 0.755 127 E CB 0.694 30.213 29.700 -0.302 0.000 1.117 127 E HN 0.596 nan 8.360 nan 0.000 0.410 128 Y N 2.115 122.120 120.300 -0.493 0.000 2.323 128 Y HA 0.260 4.810 4.550 0.000 0.000 0.331 128 Y C 0.314 175.965 175.900 -0.415 0.000 1.092 128 Y CA -0.128 57.705 58.100 -0.444 0.000 1.150 128 Y CB 2.040 40.096 38.460 -0.674 0.000 1.200 128 Y HN 0.334 nan 8.280 nan 0.000 0.472 129 T N 5.191 119.728 114.554 -0.029 0.000 2.829 129 T HA 0.587 4.937 4.350 0.000 0.000 0.280 129 T C -0.528 174.252 174.700 0.132 0.000 0.999 129 T CA -0.628 61.461 62.100 -0.018 0.000 0.983 129 T CB 0.684 69.518 68.868 -0.056 0.000 0.968 129 T HN 0.359 nan 8.240 nan 0.000 0.446 130 I N 3.899 124.493 120.570 0.040 0.000 2.411 130 I HA 0.361 4.531 4.170 0.000 0.000 0.284 130 I C -0.868 175.282 176.117 0.054 0.000 1.012 130 I CA -0.965 60.393 61.300 0.097 0.000 1.119 130 I CB 1.543 39.603 38.000 0.101 0.000 1.261 130 I HN 0.332 nan 8.210 nan 0.000 0.448 131 L N 7.034 128.370 121.223 0.188 0.000 2.307 131 L HA 0.835 5.175 4.340 0.000 0.000 0.282 131 L C -0.299 176.697 176.870 0.209 0.000 1.051 131 L CA 0.001 54.948 54.840 0.179 0.000 0.804 131 L CB 1.419 43.583 42.059 0.176 0.000 1.197 131 L HN 0.661 nan 8.230 nan 0.000 0.431 132 A N 3.130 126.104 122.820 0.258 0.000 2.335 132 A HA 0.771 5.091 4.320 0.000 0.000 0.304 132 A C -0.426 177.217 177.584 0.099 0.000 1.118 132 A CA -0.109 52.034 52.037 0.176 0.000 0.757 132 A CB 0.841 19.994 19.000 0.255 0.000 1.188 132 A HN 0.812 nan 8.150 nan 0.000 0.460 133 T N -0.416 114.164 114.554 0.043 0.000 2.908 133 T HA 0.857 5.207 4.350 0.000 0.000 0.290 133 T C -0.091 174.611 174.700 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 0.004 0.000 2.337 134 A HA 0.862 5.182 4.320 0.000 0.000 0.331 134 A C -0.055 177.522 177.584 -0.012 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 -0.954 173.624 174.600 -0.037 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 -0.056 0.000 3.122 136 Q HA 0.329 4.669 4.340 0.000 0.000 0.282 136 Q C -1.727 174.225 176.000 -0.080 0.000 0.947 136 Q CA -1.555 54.197 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 -0.880 176.388 177.300 -0.053 0.000 1.144 137 P CA 1.017 64.088 63.100 -0.049 0.000 0.783 137 P CB 0.321 31.998 31.700 -0.039 0.000 0.771 138 D N -1.652 118.712 120.400 -0.060 0.000 2.788 138 D HA 0.268 4.908 4.640 0.000 0.000 0.247 138 D C -0.865 175.390 176.300 -0.075 0.000 1.236 138 D CA -0.860 53.106 54.000 -0.056 0.000 0.898 138 D CB 1.166 41.943 40.800 -0.039 0.000 1.401 138 D HN -0.234 nan 8.370 nan 0.000 0.549 139 S N 0.686 116.339 115.700 -0.078 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 -0.138 0.000 0.639 139 S CA 0.599 58.745 58.200 -0.090 0.000 1.265 139 S CB -0.944 62.223 63.200 -0.055 0.000 2.200 139 S HN 0.879 nan 8.310 nan 0.000 0.336 140 A N 4.937 127.623 122.820 -0.224 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 51.037 52.037 -0.413 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 0.011 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 0.051 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 -0.082 0.000 2.764 142 Y HA 0.529 5.079 4.550 0.000 0.000 0.331 142 Y C -0.762 175.068 175.900 -0.117 0.000 1.280 142 Y CA -1.516 56.548 58.100 -0.060 0.000 1.065 142 Y CB 0.557 39.027 38.460 0.017 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 -0.654 174.169 174.600 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 62.933 63.200 0.096 0.000 0.971 143 S HN 0.788 nan 8.310 nan 0.000 0.478 144 S N 4.495 120.431 115.700 0.393 0.000 2.669 144 S HA 0.437 4.908 4.470 0.000 0.000 0.270 144 S C -0.411 174.280 174.600 0.151 0.000 1.225 144 S CA -1.090 57.321 58.200 0.351 0.000 0.991 144 S CB 0.355 63.798 63.200 0.405 0.000 0.987 144 S HN 0.834 nan 8.310 nan 0.000 0.552 145 N N 1.043 119.789 118.700 0.077 0.000 2.511 145 N HA 0.333 5.073 4.740 0.000 0.000 0.249 145 N C -1.190 174.333 175.510 0.022 0.000 0.971 145 N CA -0.391 52.683 53.050 0.040 0.000 0.938 145 N CB 0.979 39.480 38.487 0.023 0.000 1.131 145 N HN 0.445 nan 8.380 nan 0.000 0.505 146 L N 1.288 122.518 121.223 0.012 0.000 2.334 146 L HA 0.474 4.814 4.340 0.000 0.000 0.277 146 L C 0.077 176.924 176.870 -0.039 0.000 1.075 146 L CA -1.108 53.723 54.840 -0.015 0.000 0.804 146 L CB 1.496 43.539 42.059 -0.027 0.000 1.174 146 L HN 0.155 nan 8.230 nan 0.000 0.438 147 V N 3.556 123.448 119.914 -0.036 0.000 2.370 147 V HA 0.307 4.427 4.120 0.000 0.000 0.283 147 V C 0.283 176.311 176.094 -0.110 0.000 1.023 147 V CA -0.595 61.675 62.300 -0.051 0.000 0.857 147 V CB 1.972 33.821 31.823 0.043 0.000 0.985 147 V HN 0.431 nan 8.190 nan 0.000 0.443 148 V N 4.766 124.486 119.914 -0.324 0.000 2.785 148 V HA 0.393 4.513 4.120 0.000 0.000 0.300 148 V C 0.053 176.030 176.094 -0.196 0.000 1.062 148 V CA -0.360 61.746 62.300 -0.323 0.000 1.029 148 V CB 1.587 32.995 31.823 -0.691 0.000 1.024 148 V HN 0.988 nan 8.190 nan 0.000 0.477 149 Q N 2.735 122.475 119.800 -0.100 0.000 2.337 149 Q HA 0.670 5.010 4.340 0.000 0.000 0.264 149 Q C -0.875 175.122 176.000 -0.004 0.000 1.007 149 Q CA -0.570 55.077 55.803 -0.260 0.000 0.727 149 Q CB 1.500 30.002 28.738 -0.394 0.000 1.256 149 Q HN 0.900 nan 8.270 nan 0.000 0.467 150 A N 5.305 128.182 122.820 0.095 0.000 2.289 150 A HA 0.619 4.940 4.320 0.000 0.000 0.298 150 A C -0.727 176.834 177.584 -0.038 0.000 1.208 150 A CA -0.511 51.603 52.037 0.128 0.000 0.845 150 A CB 0.744 19.936 19.000 0.320 0.000 1.125 150 A HN 0.883 nan 8.150 nan 0.000 0.517 151 M N 2.687 122.265 119.600 -0.036 0.000 2.528 151 M HA 0.356 4.836 4.480 0.000 0.000 0.321 151 M C -1.575 174.675 176.300 -0.084 0.000 1.153 151 M CA -0.635 54.618 55.300 -0.078 0.000 0.951 151 M CB 1.917 34.463 32.600 -0.090 0.000 1.705 151 M HN 0.800 nan 8.290 nan 0.000 0.451 152 Y N 4.079 124.243 120.300 -0.227 0.000 2.454 152 Y HA 0.461 5.011 4.550 0.000 0.000 0.345 152 Y C -1.136 174.634 175.900 -0.216 0.000 0.970 152 Y CA -0.917 57.051 58.100 -0.220 0.000 1.204 152 Y CB 0.717 39.061 38.460 -0.194 0.000 1.122 152 Y HN 0.345 nan 8.280 nan 0.000 0.514 153 V N 9.350 129.030 119.914 -0.390 0.000 2.288 153 V HA 0.260 4.380 4.120 0.000 0.000 0.266 153 V C -2.233 173.450 176.094 -0.685 0.000 1.048 153 V CA -1.904 60.093 62.300 -0.506 0.000 0.842 153 V CB 0.322 31.939 31.823 -0.343 0.000 1.064 153 V HN 0.692 nan 8.190 nan 0.000 0.472 154 P HA 0.315 nan 4.420 nan 0.000 0.276 154 P C -2.726 174.332 177.300 -0.404 0.000 1.252 154 P CA -2.177 60.491 63.100 -0.721 0.000 0.802 154 P CB -0.124 31.157 31.700 -0.700 0.000 1.035 155 P HA 0.083 nan 4.420 nan 0.000 0.265 155 P C 0.817 178.033 177.300 -0.141 0.000 1.222 155 P CA 1.020 63.993 63.100 -0.212 0.000 0.767 155 P CB -0.340 31.179 31.700 -0.302 0.000 0.801 156 G N 2.066 110.803 108.800 -0.105 0.000 2.184 156 G HA2 -0.018 3.942 3.960 0.000 0.000 0.206 156 G HA3 -0.018 3.942 3.960 0.000 0.000 0.206 156 G C 0.149 174.987 174.900 -0.103 0.000 0.995 156 G CA -0.061 44.991 45.100 -0.081 0.000 0.651 156 G HN 0.846 nan 8.290 nan 0.000 0.511 157 A N 1.198 123.929 122.820 -0.149 0.000 2.305 157 A HA 0.805 5.125 4.320 0.000 0.000 0.322 157 A C -1.915 175.575 177.584 -0.157 0.000 1.187 157 A CA -1.372 50.568 52.037 -0.161 0.000 0.825 157 A CB 0.795 19.657 19.000 -0.229 0.000 1.164 157 A HN 0.194 nan 8.150 nan 0.000 0.498 158 P HA -0.024 nan 4.420 nan 0.000 0.257 158 P C -0.561 176.607 177.300 -0.219 0.000 1.189 158 P CA 0.368 63.394 63.100 -0.124 0.000 0.780 158 P CB -0.116 31.553 31.700 -0.052 0.000 0.772 159 N N 4.805 123.402 118.700 -0.173 0.000 2.518 159 N HA 0.180 4.920 4.740 0.000 0.000 0.266 159 N C -2.194 173.167 175.510 -0.248 0.000 1.196 159 N CA -0.982 51.953 53.050 -0.190 0.000 0.947 159 N CB -0.221 38.221 38.487 -0.075 0.000 1.098 159 N HN 0.336 nan 8.380 nan 0.000 0.450 160 P HA 0.176 nan 4.420 nan 0.000 0.274 160 P C -0.218 176.975 177.300 -0.178 0.000 1.231 160 P CA -0.227 62.582 63.100 -0.485 0.000 0.790 160 P CB 1.265 32.416 31.700 -0.915 0.000 0.951 161 K N -0.003 120.293 120.400 -0.173 0.000 2.362 161 K HA 0.157 4.477 4.320 0.000 0.000 0.203 161 K C 0.391 177.035 176.600 0.074 0.000 1.198 161 K CA 0.407 56.712 56.287 0.031 0.000 0.908 161 K CB 0.519 33.016 32.500 -0.005 0.000 1.236 161 K HN 0.480 nan 8.250 nan 0.000 0.487 162 E N -0.379 119.775 120.200 -0.078 0.000 2.259 162 E HA 0.098 4.448 4.350 0.000 0.000 0.257 162 E C -0.157 176.520 176.600 0.129 0.000 0.998 162 E CA -0.705 55.661 56.400 -0.056 0.000 0.866 162 E CB 0.607 30.141 29.700 -0.277 0.000 1.220 162 E HN 0.264 nan 8.360 nan 0.000 0.415 163 W N 0.818 122.426 121.300 0.513 0.000 3.077 163 W HA 0.087 4.747 4.660 0.000 0.000 0.245 163 W C -0.143 176.266 176.519 -0.184 0.000 1.316 163 W CA 0.517 57.899 57.345 0.062 0.000 1.537 163 W CB 0.162 29.718 29.460 0.159 0.000 1.131 163 W HN 0.394 nan 8.180 nan 0.000 0.695 164 D N 1.043 120.876 120.400 -0.946 0.000 2.760 164 D HA 0.080 4.720 4.640 0.000 0.000 0.314 164 D C -0.596 175.555 176.300 -0.248 0.000 1.464 164 D CA -0.327 53.163 54.000 -0.851 0.000 0.797 164 D CB -0.137 39.775 40.800 -1.480 0.000 1.149 164 D HN -0.267 nan 8.370 nan 0.000 0.455 165 D N -0.668 119.711 120.400 -0.036 0.000 2.341 165 D HA -0.155 4.485 4.640 0.000 0.000 0.233 165 D C 1.417 177.644 176.300 -0.121 0.000 1.270 165 D CA 0.406 54.341 54.000 -0.108 0.000 0.883 165 D CB 0.400 40.988 40.800 -0.354 0.000 1.207 165 D HN 0.315 nan 8.370 nan 0.000 0.471 166 Y N -1.620 118.643 120.300 -0.061 0.000 2.352 166 Y HA -0.104 4.446 4.550 0.000 0.000 0.292 166 Y C 2.168 178.013 175.900 -0.093 0.000 1.136 166 Y CA 1.245 59.311 58.100 -0.057 0.000 1.227 166 Y CB -1.572 36.851 38.460 -0.062 0.000 0.991 166 Y HN 0.360 nan 8.280 nan 0.000 0.545 167 T N -2.603 111.280 114.554 -1.117 0.000 2.685 167 T HA -0.331 4.019 4.350 0.000 0.000 0.268 167 T C 1.233 175.599 174.700 -0.557 0.000 1.034 167 T CA 1.784 63.358 62.100 -0.878 0.000 1.149 167 T CB -1.244 66.996 68.868 -1.047 0.000 0.860 167 T HN 0.641 nan 8.240 nan 0.000 0.449 168 W N 2.275 123.404 121.300 -0.285 0.000 2.721 168 W HA 0.175 4.835 4.660 0.000 0.000 0.245 168 W C 2.671 179.154 176.519 -0.059 0.000 1.276 168 W CA -0.002 57.245 57.345 -0.164 0.000 1.342 168 W CB -0.417 28.943 29.460 -0.168 0.000 1.135 168 W HN 0.377 nan 8.180 nan 0.000 0.654 169 Q N 0.450 120.302 119.800 0.088 0.000 2.124 169 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 169 Q C 1.626 177.680 176.000 0.090 0.000 0.977 169 Q CA 1.626 57.489 55.803 0.100 0.000 0.850 169 Q CB -0.531 28.253 28.738 0.077 0.000 0.901 169 Q HN 0.174 nan 8.270 nan 0.000 0.429 170 S N -0.778 114.933 115.700 0.018 0.000 3.524 170 S HA -0.250 4.220 4.470 0.000 0.000 0.377 170 S C 0.611 175.225 174.600 0.023 0.000 0.949 170 S CA 0.266 58.461 58.200 -0.010 0.000 1.264 170 S CB -1.155 62.049 63.200 0.007 0.000 0.918 170 S HN 0.503 nan 8.310 nan 0.000 0.517 171 A N 1.094 123.924 122.820 0.016 0.000 2.067 171 A HA 0.334 4.654 4.320 0.000 0.000 0.217 171 A C 2.203 179.792 177.584 0.009 0.000 1.156 171 A CA 1.287 53.338 52.037 0.022 0.000 0.683 171 A CB -0.272 18.741 19.000 0.021 0.000 0.808 171 A HN 1.034 nan 8.150 nan 0.000 0.455 172 S N -1.037 114.656 115.700 -0.011 0.000 2.666 172 S HA 0.216 4.686 4.470 0.000 0.000 0.239 172 S C -0.071 174.512 174.600 -0.028 0.000 1.031 172 S CA -0.417 57.772 58.200 -0.018 0.000 1.015 172 S CB -0.073 63.109 63.200 -0.028 0.000 0.981 172 S HN 0.538 nan 8.310 nan 0.000 0.547 173 N N 2.221 120.898 118.700 -0.038 0.000 2.342 173 N HA 0.471 5.212 4.740 0.000 0.000 0.293 173 N C -3.023 172.473 175.510 -0.023 0.000 1.026 173 N CA -1.678 51.339 53.050 -0.054 0.000 0.857 173 N CB 1.404 39.821 38.487 -0.116 0.000 1.256 173 N HN -0.064 nan 8.380 nan 0.000 0.484 174 P HA 0.099 nan 4.420 nan 0.000 0.267 174 P C -1.013 176.245 177.300 -0.069 0.000 1.200 174 P CA -0.066 63.015 63.100 -0.032 0.000 0.772 174 P CB 0.651 32.316 31.700 -0.057 0.000 0.855 175 S N 0.941 116.594 115.700 -0.078 0.000 2.535 175 S HA 0.580 5.050 4.470 0.000 0.000 0.272 175 S C -1.218 173.301 174.600 -0.136 0.000 1.149 175 S CA -0.747 57.368 58.200 -0.142 0.000 0.888 175 S CB 0.840 63.965 63.200 -0.124 0.000 1.110 175 S HN 0.109 nan 8.310 nan 0.000 0.463 176 V N 1.980 121.784 119.914 -0.182 0.000 2.555 176 V HA 0.706 4.826 4.120 0.000 0.000 0.302 176 V C -1.153 174.950 176.094 0.015 0.000 1.038 176 V CA -0.771 61.529 62.300 0.001 0.000 0.887 176 V CB 0.780 32.638 31.823 0.058 0.000 0.991 176 V HN 0.798 nan 8.190 nan 0.000 0.434 177 F N 5.420 125.515 119.950 0.242 0.000 2.426 177 F HA 0.804 5.331 4.527 0.000 0.000 0.348 177 F C -0.171 175.820 175.800 0.320 0.000 1.124 177 F CA -0.667 57.464 58.000 0.218 0.000 1.008 177 F CB 1.410 40.479 39.000 0.114 0.000 1.139 177 F HN 0.610 nan 8.300 nan 0.000 0.452 178 F N -0.004 120.085 119.950 0.232 0.000 2.675 178 F HA 0.741 5.268 4.527 0.000 0.000 0.324 178 F C -1.166 174.723 175.800 0.149 0.000 1.106 178 F CA -1.820 56.287 58.000 0.177 0.000 0.970 178 F CB 1.192 40.290 39.000 0.162 0.000 1.385 178 F HN 0.090 nan 8.300 nan 0.000 0.489 179 K N 1.420 121.910 120.400 0.150 0.000 2.130 179 K HA 0.530 4.850 4.320 0.000 0.000 0.268 179 K C -0.864 175.739 176.600 0.005 0.000 0.983 179 K CA -1.035 55.261 56.287 0.015 0.000 0.893 179 K CB 2.293 34.845 32.500 0.086 0.000 1.066 179 K HN 0.540 nan 8.250 nan 0.000 0.450 180 V N 2.054 121.927 119.914 -0.069 0.000 2.720 180 V HA -0.019 4.101 4.120 0.000 0.000 0.307 180 V C 1.466 177.603 176.094 0.071 0.000 1.071 180 V CA 1.905 64.200 62.300 -0.008 0.000 1.199 180 V CB 0.273 32.079 31.823 -0.029 0.000 0.900 180 V HN 1.205 nan 8.190 nan 0.000 0.494 181 G N 3.601 112.467 108.800 0.109 0.000 2.279 181 G HA2 -0.180 3.780 3.960 0.000 0.000 0.223 181 G HA3 -0.180 3.780 3.960 0.000 0.000 0.223 181 G C 0.028 175.000 174.900 0.120 0.000 1.015 181 G CA 0.146 45.301 45.100 0.092 0.000 0.621 181 G HN 0.652 nan 8.290 nan 0.000 0.506 182 D N -0.003 120.508 120.400 0.185 0.000 2.506 182 D HA 0.682 5.322 4.640 0.000 0.000 0.272 182 D C 0.129 176.588 176.300 0.266 0.000 1.214 182 D CA 0.363 54.487 54.000 0.206 0.000 1.067 182 D CB 1.068 42.011 40.800 0.237 0.000 1.117 182 D HN 0.089 nan 8.370 nan 0.000 0.578 183 T N -0.765 113.878 114.554 0.148 0.000 2.893 183 T HA 0.522 4.872 4.350 0.000 0.000 0.291 183 T C -0.892 173.680 174.700 -0.212 0.000 1.028 183 T CA -0.556 61.520 62.100 -0.039 0.000 0.995 183 T CB 0.983 69.832 68.868 -0.031 0.000 1.051 183 T HN 0.292 nan 8.240 nan 0.000 0.470 184 S N 2.784 118.189 115.700 -0.491 0.000 2.536 184 S HA 0.856 5.326 4.470 0.000 0.000 0.298 184 S C -0.944 173.591 174.600 -0.108 0.000 1.083 184 S CA -0.841 57.127 58.200 -0.386 0.000 0.995 184 S CB 1.587 64.233 63.200 -0.924 0.000 1.058 184 S HN 0.805 nan 8.310 nan 0.000 0.488 185 R N 2.099 122.634 120.500 0.058 0.000 2.548 185 R HA 0.694 5.034 4.340 0.000 0.000 0.280 185 R C -1.528 174.859 176.300 0.145 0.000 1.061 185 R CA -0.558 55.536 56.100 -0.011 0.000 0.915 185 R CB 0.760 31.035 30.300 -0.041 0.000 1.210 185 R HN 0.789 nan 8.270 nan 0.000 0.442 186 F N 0.193 120.178 119.950 0.059 0.000 2.831 186 F HA 0.775 5.302 4.527 0.000 0.000 0.318 186 F C -1.246 174.615 175.800 0.101 0.000 1.174 186 F CA -0.799 57.242 58.000 0.068 0.000 0.918 186 F CB 1.323 40.360 39.000 0.063 0.000 1.364 186 F HN 0.505 nan 8.300 nan 0.000 0.475 187 S N 0.583 116.464 115.700 0.301 0.000 2.540 187 S HA 0.830 5.300 4.470 0.000 0.000 0.275 187 S C -2.034 172.733 174.600 0.278 0.000 1.123 187 S CA -0.544 57.746 58.200 0.150 0.000 0.907 187 S CB 1.710 64.943 63.200 0.055 0.000 1.081 187 S HN 0.881 nan 8.310 nan 0.000 0.476 188 V N 4.668 124.749 119.914 0.278 0.000 2.555 188 V HA 0.617 4.737 4.120 0.000 0.000 0.302 188 V C -2.053 174.174 176.094 0.221 0.000 1.038 188 V CA -1.951 60.501 62.300 0.254 0.000 0.887 188 V CB 1.779 33.769 31.823 0.279 0.000 0.991 188 V HN 0.879 nan 8.190 nan 0.000 0.434 189 P HA 0.000 nan 4.420 nan 0.000 0.271 189 P C -0.767 176.667 177.300 0.224 0.000 1.244 189 P CA -0.219 62.998 63.100 0.195 0.000 0.793 189 P CB 0.405 32.190 31.700 0.142 0.000 0.984 190 Y N 1.514 121.868 120.300 0.090 0.000 2.697 190 Y HA 0.142 4.692 4.550 0.000 0.000 0.349 190 Y C 0.962 176.848 175.900 -0.023 0.000 1.120 190 Y CA -0.247 57.853 58.100 -0.001 0.000 1.468 190 Y CB -0.305 38.041 38.460 -0.189 0.000 1.182 190 Y HN 0.107 nan 8.280 nan 0.000 0.525 191 V N 3.822 123.564 119.914 -0.285 0.000 3.620 191 V HA 0.353 4.473 4.120 0.000 0.000 0.286 191 V C 1.145 176.960 176.094 -0.465 0.000 1.288 191 V CA 0.113 62.239 62.300 -0.290 0.000 1.178 191 V CB -1.256 30.533 31.823 -0.057 0.000 0.986 191 V HN 0.927 nan 8.190 nan 0.000 0.431 192 G N -0.164 107.994 108.800 -1.070 0.000 2.554 192 G HA2 0.318 4.278 3.960 0.000 0.000 0.238 192 G HA3 0.318 4.278 3.960 0.000 0.000 0.238 192 G C 0.593 175.243 174.900 -0.416 0.000 1.259 192 G CA -0.323 44.376 45.100 -0.667 0.000 0.843 192 G HN 0.317 nan 8.290 nan 0.000 0.582 193 L N 0.891 122.012 121.223 -0.170 0.000 2.179 193 L HA 0.093 4.433 4.340 0.000 0.000 0.208 193 L C 2.228 179.061 176.870 -0.062 0.000 1.096 193 L CA 1.046 55.824 54.840 -0.103 0.000 0.779 193 L CB -0.455 41.566 42.059 -0.064 0.000 0.922 193 L HN 0.646 nan 8.230 nan 0.000 0.443 194 A N -0.923 121.877 122.820 -0.033 0.000 2.829 194 A HA 0.278 4.598 4.320 0.000 0.000 0.248 194 A C 1.512 179.116 177.584 0.033 0.000 1.654 194 A CA 0.090 52.115 52.037 -0.020 0.000 0.860 194 A CB 0.246 19.221 19.000 -0.043 0.000 1.696 194 A HN 0.037 nan 8.150 nan 0.000 0.576 195 S N -1.062 114.601 115.700 -0.062 0.000 2.478 195 S HA 0.466 4.936 4.470 0.000 0.000 0.222 195 S C 0.596 175.076 174.600 -0.201 0.000 1.008 195 S CA 0.625 58.749 58.200 -0.126 0.000 0.928 195 S CB -0.089 62.973 63.200 -0.231 0.000 0.781 195 S HN 1.136 nan 8.310 nan 0.000 0.518 196 A N 0.134 122.882 122.820 -0.120 0.000 2.593 196 A HA 0.724 5.044 4.320 0.000 0.000 0.290 196 A C -1.836 175.865 177.584 0.196 0.000 1.126 196 A CA -0.633 51.373 52.037 -0.052 0.000 0.695 196 A CB 0.581 19.551 19.000 -0.049 0.000 1.290 196 A HN 0.130 nan 8.150 nan 0.000 0.414 197 Y N 1.429 121.871 120.300 0.236 0.000 2.304 197 Y HA 0.245 4.795 4.550 0.000 0.000 0.328 197 Y C 0.897 176.935 175.900 0.229 0.000 1.123 197 Y CA -0.796 57.405 58.100 0.168 0.000 1.218 197 Y CB 0.807 39.326 38.460 0.097 0.000 1.207 197 Y HN 0.598 nan 8.280 nan 0.000 0.495 198 N N 2.321 121.211 118.700 0.318 0.000 2.430 198 N HA 0.044 4.784 4.740 0.000 0.000 0.265 198 N C 0.033 175.636 175.510 0.155 0.000 1.100 198 N CA -0.171 53.081 53.050 0.337 0.000 0.961 198 N CB 0.937 39.592 38.487 0.280 0.000 1.075 198 N HN 0.698 nan 8.380 nan 0.000 0.478 199 C N 2.726 122.099 119.300 0.121 0.000 2.448 199 C HA 0.103 4.564 4.460 0.000 0.000 0.280 199 C C 0.359 174.940 174.990 -0.682 0.000 1.398 199 C CA 0.531 59.428 59.018 -0.201 0.000 1.774 199 C CB -1.189 26.484 27.740 -0.111 0.000 1.888 199 C HN 0.580 nan 8.230 nan 0.000 0.519 200 F N -2.170 117.819 119.950 0.066 0.000 2.626 200 F HA 0.506 5.033 4.527 0.000 0.000 0.311 200 F C -0.672 175.205 175.800 0.128 0.000 1.088 200 F CA -1.049 56.981 58.000 0.049 0.000 0.949 200 F CB 1.303 40.304 39.000 0.002 0.000 1.322 200 F HN -0.114 nan 8.300 nan 0.000 0.461 201 Y N 1.854 122.204 120.300 0.084 0.000 2.287 201 Y HA 0.315 4.865 4.550 0.000 0.000 0.325 201 Y C -1.259 174.560 175.900 -0.135 0.000 1.139 201 Y CA -1.748 56.350 58.100 -0.003 0.000 1.167 201 Y CB 1.184 39.620 38.460 -0.040 0.000 1.158 201 Y HN 0.615 nan 8.280 nan 0.000 0.434 202 D N 3.964 124.091 120.400 -0.454 0.000 2.639 202 D HA 0.547 5.187 4.640 0.000 0.000 0.233 202 D C 0.055 175.992 176.300 -0.605 0.000 1.161 202 D CA 0.477 54.241 54.000 -0.394 0.000 1.003 202 D CB -0.133 40.626 40.800 -0.069 0.000 1.034 202 D HN 0.812 nan 8.370 nan 0.000 0.514 203 G N 0.499 108.564 108.800 -1.224 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 -1.682 172.778 174.900 -0.734 0.000 1.341 203 G CA -0.771 43.760 45.100 -0.947 0.000 0.784 203 G HN 0.182 nan 8.290 nan 0.000 0.497 204 Y N -1.022 119.388 120.300 0.184 0.000 2.662 204 Y HA 0.471 5.021 4.550 0.000 0.000 0.335 204 Y C 1.578 177.689 175.900 0.351 0.000 1.066 204 Y CA -0.130 58.141 58.100 0.284 0.000 1.116 204 Y CB 2.296 40.856 38.460 0.166 0.000 1.308 204 Y HN 0.535 nan 8.280 nan 0.000 0.502 205 S N -0.849 115.151 115.700 0.501 0.000 2.501 205 S HA 0.088 4.558 4.470 0.000 0.000 0.220 205 S C -0.067 174.810 174.600 0.463 0.000 0.997 205 S CA 0.805 59.233 58.200 0.379 0.000 0.919 205 S CB -0.478 62.875 63.200 0.254 0.000 0.778 205 S HN 0.826 nan 8.310 nan 0.000 0.523 206 H N -0.840 118.346 119.070 0.194 0.000 2.917 206 H HA 0.352 4.909 4.556 0.000 0.000 0.299 206 H C -2.215 173.176 175.328 0.104 0.000 1.418 206 H CA -1.217 54.907 56.048 0.126 0.000 1.138 206 H CB -0.445 29.360 29.762 0.073 0.000 1.830 206 H HN -0.010 nan 8.280 nan 0.000 0.514 207 D N 1.313 121.693 120.400 -0.034 0.000 2.608 207 D HA 0.119 4.759 4.640 0.000 0.000 0.224 207 D C -0.538 175.572 176.300 -0.316 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 -0.053 0.000 1.093 207 D HN 0.396 nan 8.370 nan 0.000 0.497 208 D N -0.388 119.672 120.400 -0.567 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 -0.337 0.000 1.008 208 D CA -0.808 52.903 54.000 -0.483 0.000 0.914 208 D CB 1.589 41.972 40.800 -0.694 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 -0.216 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 52.624 52.037 -0.190 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 -0.581 119.544 120.200 -0.127 0.000 2.714 210 E HA 0.088 4.438 4.350 0.000 0.000 0.219 210 E C 0.147 176.739 176.600 -0.013 0.000 0.979 210 E CA 0.015 56.380 56.400 -0.057 0.000 1.092 210 E CB 0.129 29.816 29.700 -0.021 0.000 1.049 210 E HN 0.354 nan 8.360 nan 0.000 0.487 211 T N 0.792 115.319 114.554 -0.045 0.000 2.813 211 T HA 0.068 4.418 4.350 0.000 0.000 0.297 211 T C 0.437 175.273 174.700 0.228 0.000 1.036 211 T CA -0.244 61.921 62.100 0.109 0.000 1.044 211 T CB 0.784 69.726 68.868 0.123 0.000 0.993 211 T HN -0.173 nan 8.240 nan 0.000 0.535 212 Q N 1.574 121.529 119.800 0.258 0.000 2.394 212 Q HA 0.211 4.551 4.340 0.000 0.000 0.248 212 Q C -0.850 175.405 176.000 0.426 0.000 0.992 212 Q CA 0.054 56.022 55.803 0.276 0.000 0.888 212 Q CB 0.757 29.603 28.738 0.179 0.000 1.257 212 Q HN 0.786 nan 8.270 nan 0.000 0.462 213 Y N -0.326 120.094 120.300 0.200 0.000 2.419 213 Y HA 0.519 5.069 4.550 0.000 0.000 0.328 213 Y C 0.567 176.436 175.900 -0.052 0.000 1.162 213 Y CA 0.720 58.778 58.100 -0.069 0.000 1.174 213 Y CB 1.146 39.612 38.460 0.011 0.000 1.228 213 Y HN 0.798 nan 8.280 nan 0.000 0.473 214 G N 4.030 112.426 108.800 -0.673 0.000 2.378 214 G HA2 -0.220 3.740 3.960 0.000 0.000 0.198 214 G HA3 -0.220 3.740 3.960 0.000 0.000 0.198 214 G C -0.366 174.541 174.900 0.011 0.000 1.223 214 G CA -0.151 44.683 45.100 -0.442 0.000 1.088 214 G HN 0.780 nan 8.290 nan 0.000 0.530 215 I N 1.337 121.902 120.570 -0.008 0.000 3.081 215 I HA 0.014 4.184 4.170 0.000 0.000 0.274 215 I C 2.934 179.036 176.117 -0.024 0.000 1.178 215 I CA 1.789 63.094 61.300 0.009 0.000 1.460 215 I CB -0.181 37.795 38.000 -0.040 0.000 1.137 215 I HN 0.738 nan 8.210 nan 0.000 0.443 216 T N -0.121 114.424 114.554 -0.014 0.000 2.778 216 T HA -0.223 4.128 4.350 0.000 0.000 0.269 216 T C 1.897 176.594 174.700 -0.006 0.000 1.050 216 T CA 1.529 63.625 62.100 -0.007 0.000 1.137 216 T CB -1.076 67.799 68.868 0.011 0.000 0.860 216 T HN 0.335 nan 8.240 nan 0.000 0.468 217 V N -0.044 119.874 119.914 0.005 0.000 2.515 217 V HA 0.008 4.128 4.120 0.000 0.000 0.250 217 V C 2.080 178.142 176.094 -0.053 0.000 1.058 217 V CA 1.294 63.593 62.300 -0.002 0.000 1.064 217 V CB -0.459 31.410 31.823 0.076 0.000 0.675 217 V HN 0.344 nan 8.190 nan 0.000 0.461 218 L N 0.596 121.757 121.223 -0.104 0.000 2.121 218 L HA 0.287 4.627 4.340 0.000 0.000 0.200 218 L C 1.440 178.278 176.870 -0.053 0.000 1.077 218 L CA 1.341 56.081 54.840 -0.166 0.000 0.766 218 L CB -0.904 40.963 42.059 -0.321 0.000 0.931 218 L HN 0.317 nan 8.230 nan 0.000 0.452 219 N N 0.382 119.056 118.700 -0.044 0.000 3.210 219 N HA -0.030 4.710 4.740 0.000 0.000 0.314 219 N C -0.778 174.733 175.510 0.001 0.000 1.291 219 N CA 0.168 53.198 53.050 -0.034 0.000 1.202 219 N CB -0.896 37.548 38.487 -0.071 0.000 1.475 219 N HN 0.260 nan 8.380 nan 0.000 0.554 220 H N 1.104 120.123 119.070 -0.085 0.000 2.641 220 H HA 0.245 4.801 4.556 0.000 0.000 0.295 220 H C 0.644 175.927 175.328 -0.075 0.000 1.070 220 H CA -0.314 55.685 56.048 -0.082 0.000 1.257 220 H CB 0.465 30.184 29.762 -0.071 0.000 1.393 220 H HN 0.111 nan 8.280 nan 0.000 0.464 221 M N 3.355 122.765 119.600 -0.317 0.000 2.268 221 M HA 0.319 4.799 4.480 0.000 0.000 0.355 221 M C 0.826 176.993 176.300 -0.221 0.000 0.938 221 M CA 0.359 55.508 55.300 -0.251 0.000 1.025 221 M CB 0.561 33.087 32.600 -0.123 0.000 1.773 221 M HN 0.762 nan 8.290 nan 0.000 0.613 222 G N 2.142 110.760 108.800 -0.303 0.000 2.482 222 G HA2 -0.144 3.817 3.960 0.000 0.000 0.214 222 G HA3 -0.144 3.817 3.960 0.000 0.000 0.214 222 G C -0.539 174.259 174.900 -0.171 0.000 1.271 222 G CA -0.122 44.834 45.100 -0.241 0.000 0.944 222 G HN 0.756 nan 8.290 nan 0.000 0.568 223 S N -1.309 114.303 115.700 -0.147 0.000 2.671 223 S HA 0.820 5.291 4.470 0.000 0.000 0.277 223 S C -0.631 173.932 174.600 -0.063 0.000 1.165 223 S CA -0.088 58.023 58.200 -0.149 0.000 0.822 223 S CB 1.914 65.044 63.200 -0.116 0.000 1.150 223 S HN 1.123 nan 8.310 nan 0.000 0.479 224 M N 1.362 120.919 119.600 -0.072 0.000 2.465 224 M HA 0.706 5.186 4.480 0.000 0.000 0.316 224 M C -0.961 175.241 176.300 -0.163 0.000 1.121 224 M CA -0.731 54.506 55.300 -0.106 0.000 0.934 224 M CB 2.122 34.669 32.600 -0.088 0.000 1.692 224 M HN 1.007 nan 8.290 nan 0.000 0.444 225 A N 3.463 126.129 122.820 -0.256 0.000 2.356 225 A HA 0.867 5.187 4.320 0.000 0.000 0.310 225 A C -1.630 175.957 177.584 0.005 0.000 1.075 225 A CA -0.468 51.572 52.037 0.005 0.000 0.746 225 A CB 0.800 19.844 19.000 0.072 0.000 1.221 225 A HN 0.716 nan 8.150 nan 0.000 0.443 226 F N 1.215 121.472 119.950 0.512 0.000 2.538 226 F HA 0.856 5.383 4.527 0.000 0.000 0.325 226 F C 0.653 176.633 175.800 0.301 0.000 1.066 226 F CA -0.460 57.761 58.000 0.370 0.000 0.946 226 F CB 2.229 41.392 39.000 0.272 0.000 1.199 226 F HN 0.836 nan 8.300 nan 0.000 0.473 227 R N 1.142 121.779 120.500 0.229 0.000 2.716 227 R HA 0.691 5.031 4.340 0.000 0.000 0.271 227 R C -2.212 174.073 176.300 -0.026 0.000 1.028 227 R CA -0.860 55.249 56.100 0.015 0.000 0.883 227 R CB 1.321 31.302 30.300 -0.531 0.000 1.250 227 R HN 0.655 nan 8.270 nan 0.000 0.465 228 I N 2.255 122.810 120.570 -0.025 0.000 2.428 228 I HA 0.176 4.346 4.170 0.000 0.000 0.296 228 I C 0.911 177.050 176.117 0.036 0.000 0.985 228 I CA -0.824 60.452 61.300 -0.041 0.000 1.260 228 I CB 2.092 40.036 38.000 -0.092 0.000 1.389 228 I HN 0.507 nan 8.210 nan 0.000 0.484 229 V N 4.160 124.114 119.914 0.067 0.000 2.878 229 V HA -0.073 4.047 4.120 0.000 0.000 0.250 229 V C 0.688 176.898 176.094 0.194 0.000 1.075 229 V CA 0.658 63.066 62.300 0.179 0.000 1.096 229 V CB -0.812 31.121 31.823 0.183 0.000 0.724 229 V HN 0.724 nan 8.190 nan 0.000 0.467 230 N N 1.276 120.011 118.700 0.058 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 -0.050 0.000 1.242 230 N CA 0.152 53.209 53.050 0.012 0.000 0.898 230 N CB 0.309 38.777 38.487 -0.032 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 -0.170 0.000 1.257 231 E CA -0.230 56.126 56.400 -0.073 0.000 0.960 231 E CB 0.156 29.829 29.700 -0.044 0.000 1.077 231 E HN 0.718 nan 8.360 nan 0.000 0.512 232 H N -1.274 117.695 119.070 -0.168 0.000 2.525 232 H HA 0.288 4.844 4.556 0.000 0.000 0.339 232 H C -0.396 174.847 175.328 -0.143 0.000 1.109 232 H CA -0.592 55.343 56.048 -0.187 0.000 1.352 232 H CB 0.704 30.345 29.762 -0.202 0.000 1.461 232 H HN 0.106 nan 8.280 nan 0.000 0.533 233 D N 1.573 121.870 120.400 -0.171 0.000 2.506 233 D HA -0.020 4.620 4.640 0.000 0.000 0.272 233 D C 1.129 177.348 176.300 -0.135 0.000 1.214 233 D CA -0.534 53.343 54.000 -0.205 0.000 1.067 233 D CB 0.856 41.450 40.800 -0.342 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 -0.111 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 -0.092 0.000 1.457 235 H CA -0.676 55.301 56.048 -0.119 0.000 1.459 235 H CB 0.518 30.176 29.762 -0.174 0.000 1.728 235 H HN -0.147 nan 8.280 nan 0.000 0.691 236 K N 0.004 120.472 120.400 0.112 0.000 2.156 236 K HA 0.345 4.665 4.320 0.000 0.000 0.250 236 K C -1.174 175.494 176.600 0.113 0.000 0.955 236 K CA -0.570 55.733 56.287 0.026 0.000 0.855 236 K CB 1.490 33.982 32.500 -0.013 0.000 1.101 236 K HN 0.694 nan 8.250 nan 0.000 0.434 237 T N 3.237 117.817 114.554 0.043 0.000 2.928 237 T HA 0.347 4.697 4.350 0.000 0.000 0.296 237 T C -1.232 173.460 174.700 -0.012 0.000 1.000 237 T CA -0.686 61.443 62.100 0.048 0.000 0.989 237 T CB 0.904 69.814 68.868 0.071 0.000 1.005 237 T HN 0.279 nan 8.240 nan 0.000 0.442 238 L N 3.600 124.812 121.223 -0.019 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 54.504 54.840 -0.036 0.000 0.805 238 L CB 1.413 43.449 42.059 -0.038 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 -0.046 0.000 2.448 239 V HA 0.486 4.606 4.120 0.000 0.000 0.295 239 V C -0.195 175.856 176.094 -0.071 0.000 1.025 239 V CA -0.923 61.348 62.300 -0.049 0.000 0.859 239 V CB 1.891 33.684 31.823 -0.050 0.000 0.988 239 V HN 0.678 nan 8.190 nan 0.000 0.431 240 K N 5.222 125.578 120.400 -0.073 0.000 2.323 240 K HA 0.654 4.974 4.320 0.000 0.000 0.259 240 K C -1.209 175.313 176.600 -0.130 0.000 0.947 240 K CA -0.471 55.749 56.287 -0.112 0.000 0.819 240 K CB 1.340 33.782 32.500 -0.096 0.000 1.109 240 K HN 0.630 nan 8.250 nan 0.000 0.429 241 I N 4.520 124.951 120.570 -0.231 0.000 2.336 241 I HA 0.341 4.511 4.170 0.000 0.000 0.292 241 I C -0.047 175.886 176.117 -0.307 0.000 0.991 241 I CA -0.742 60.387 61.300 -0.286 0.000 1.227 241 I CB 1.470 39.107 38.000 -0.605 0.000 1.366 241 I HN 0.498 nan 8.210 nan 0.000 0.466 242 R N 5.185 125.581 120.500 -0.173 0.000 2.360 242 R HA 0.547 4.887 4.340 0.000 0.000 0.318 242 R C -1.222 174.949 176.300 -0.215 0.000 0.950 242 R CA -0.676 55.275 56.100 -0.248 0.000 0.837 242 R CB 2.107 32.328 30.300 -0.131 0.000 1.165 242 R HN 0.336 nan 8.270 nan 0.000 0.458 243 V N 4.952 124.673 119.914 -0.322 0.000 2.383 243 V HA 0.285 4.405 4.120 0.000 0.000 0.275 243 V C -0.676 175.244 176.094 -0.290 0.000 1.036 243 V CA -0.535 61.700 62.300 -0.108 0.000 0.889 243 V CB 0.625 32.428 31.823 -0.035 0.000 0.985 243 V HN 0.572 nan 8.190 nan 0.000 0.459 244 Y N 3.464 123.798 120.300 0.056 0.000 2.387 244 Y HA 0.554 5.104 4.550 0.000 0.000 0.336 244 Y C 0.295 176.176 175.900 -0.031 0.000 1.067 244 Y CA -0.541 57.558 58.100 -0.001 0.000 1.114 244 Y CB 1.324 39.752 38.460 -0.054 0.000 1.208 244 Y HN 0.630 nan 8.280 nan 0.000 0.458 245 H N 3.794 122.815 119.070 -0.082 0.000 2.589 245 H HA 0.514 5.070 4.556 0.000 0.000 0.351 245 H C -1.459 173.711 175.328 -0.263 0.000 1.074 245 H CA -0.975 54.878 56.048 -0.326 0.000 1.203 245 H CB 1.561 31.117 29.762 -0.343 0.000 1.558 245 H HN 0.817 nan 8.280 nan 0.000 0.522 246 R N 3.533 123.545 120.500 -0.813 0.000 2.439 246 R HA 0.583 4.923 4.340 0.000 0.000 0.310 246 R C -1.123 174.719 176.300 -0.765 0.000 0.955 246 R CA -0.726 55.033 56.100 -0.569 0.000 0.853 246 R CB 1.197 31.279 30.300 -0.364 0.000 1.171 246 R HN 0.668 nan 8.270 nan 0.000 0.449 247 A N 4.764 127.249 122.820 -0.559 0.000 2.409 247 A HA 0.327 4.647 4.320 0.000 0.000 0.262 247 A C -0.666 176.731 177.584 -0.312 0.000 1.113 247 A CA -0.317 51.433 52.037 -0.479 0.000 0.790 247 A CB 0.315 18.892 19.000 -0.705 0.000 1.046 247 A HN 0.793 nan 8.150 nan 0.000 0.496 248 K N 1.460 121.704 120.400 -0.258 0.000 2.422 248 K HA 0.609 4.930 4.320 0.000 0.000 0.251 248 K C -0.907 175.455 176.600 -0.397 0.000 0.933 248 K CA -0.913 55.120 56.287 -0.424 0.000 0.798 248 K CB 1.129 33.264 32.500 -0.609 0.000 1.238 248 K HN 0.848 nan 8.250 nan 0.000 0.428 249 H N -0.977 118.115 119.070 0.037 0.000 2.960 249 H HA -0.112 4.444 4.556 0.000 0.000 0.325 249 H C -0.725 174.640 175.328 0.063 0.000 1.301 249 H CA -0.122 55.950 56.048 0.040 0.000 1.190 249 H CB -1.655 28.137 29.762 0.049 0.000 1.462 249 H HN 0.317 nan 8.280 nan 0.000 0.442 250 V N 0.799 120.785 119.914 0.120 0.000 2.686 250 V HA 0.177 4.297 4.120 0.000 0.000 0.295 250 V C 0.777 176.847 176.094 -0.041 0.000 1.055 250 V CA 0.313 62.672 62.300 0.098 0.000 1.050 250 V CB 1.701 33.532 31.823 0.014 0.000 0.984 250 V HN 0.452 nan 8.190 nan 0.000 0.482 251 E N 2.128 122.266 120.200 -0.103 0.000 2.278 251 E HA 0.702 5.052 4.350 0.000 0.000 0.272 251 E C -1.030 175.157 176.600 -0.688 0.000 0.890 251 E CA -0.492 55.626 56.400 -0.470 0.000 0.770 251 E CB 1.895 31.322 29.700 -0.454 0.000 1.212 251 E HN 0.881 nan 8.360 nan 0.000 0.415 252 A N 4.519 126.808 122.820 -0.885 0.000 2.371 252 A HA 0.696 5.016 4.320 0.000 0.000 0.311 252 A C -1.513 175.735 177.584 -0.560 0.000 1.068 252 A CA -0.648 50.994 52.037 -0.659 0.000 0.744 252 A CB 1.050 19.342 19.000 -1.180 0.000 1.239 252 A HN 0.566 nan 8.150 nan 0.000 0.435 253 W N 1.774 123.150 121.300 0.127 0.000 2.781 253 W HA 0.486 5.146 4.660 0.000 0.000 0.345 253 W C -0.292 176.387 176.519 0.266 0.000 1.085 253 W CA -0.786 56.681 57.345 0.203 0.000 1.198 253 W CB 1.143 30.768 29.460 0.275 0.000 1.423 253 W HN 0.589 nan 8.180 nan 0.000 0.532 254 I N 1.657 122.490 120.570 0.438 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 0.254 0.000 1.833 254 I CA -0.291 61.185 61.300 0.293 0.000 2.070 254 I CB -1.857 36.281 38.000 0.230 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 -0.159 177.150 177.300 0.015 0.000 1.215 255 P CA 0.191 63.366 63.100 0.125 0.000 0.780 255 P CB 0.833 32.594 31.700 0.100 0.000 0.898 256 R N 0.774 121.234 120.500 -0.067 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 -0.101 0.000 0.978 256 R CB 0.707 30.902 30.300 -0.176 0.000 1.215 256 R HN 0.373 nan 8.270 nan 0.000 0.480 257 A N 1.865 124.626 122.820 -0.099 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 -0.071 0.000 1.069 257 A CA -0.892 51.097 52.037 -0.079 0.000 0.763 257 A CB -0.654 18.298 19.000 -0.080 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 -0.029 0.000 1.230 258 P CA -0.473 62.609 63.100 -0.029 0.000 0.788 258 P CB 0.396 32.081 31.700 -0.024 0.000 0.949 259 R N 0.933 121.430 120.500 -0.005 0.000 2.449 259 R HA 0.258 4.598 4.340 0.000 0.000 0.296 259 R C 0.820 177.052 176.300 -0.114 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 5.907 128.636 122.820 -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 -0.184 0.000 1.292 260 A CA 0.101 52.050 52.037 -0.147 0.000 0.700 260 A CB 0.080 18.993 19.000 -0.144 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 52.484 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 -0.115 0.000 1.240 262 P CA -0.057 62.977 63.100 -0.110 0.000 0.791 262 P CB 0.391 32.094 31.700 0.006 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 1.972 177.919 175.900 0.079 0.000 1.199 263 Y CA 0.234 58.386 58.100 0.086 0.000 1.206 263 Y CB 1.455 39.955 38.460 0.066 0.000 1.229 263 Y HN 0.404 nan 8.280 nan 0.000 0.480 264 T N -3.570 111.144 114.554 0.266 0.000 3.010 264 T HA 0.225 4.575 4.350 0.000 0.000 0.252 264 T C 0.222 175.002 174.700 0.134 0.000 0.963 264 T CA 0.097 62.295 62.100 0.162 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 -0.304 115.482 115.700 0.143 0.000 2.546 265 S HA 0.665 5.135 4.470 0.000 0.000 0.274 265 S C -1.106 173.530 174.600 0.060 0.000 1.121 265 S CA -0.872 57.383 58.200 0.092 0.000 0.887 265 S CB 1.243 64.499 63.200 0.092 0.000 1.094 265 S HN 0.403 nan 8.310 nan 0.000 0.474 266 I N 3.482 124.070 120.570 0.030 0.000 2.587 266 I HA 0.313 4.483 4.170 0.000 0.000 0.284 266 I C 1.475 177.592 176.117 -0.000 0.000 1.134 266 I CA 1.592 62.888 61.300 -0.007 0.000 1.410 266 I CB 0.494 38.496 38.000 0.004 0.000 1.392 266 I HN 1.084 nan 8.210 nan 0.000 0.545 267 G N 5.066 113.850 108.800 -0.027 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 0.182 175.088 174.900 0.009 0.000 0.979 267 G CA -0.202 44.881 45.100 -0.029 0.000 0.641 267 G HN 0.578 nan 8.290 nan 0.000 0.530 268 R N -0.229 120.308 120.500 0.063 0.000 2.854 268 R HA 0.715 5.055 4.340 0.000 0.000 0.271 268 R C 1.003 177.409 176.300 0.176 0.000 0.996 268 R CA -0.129 56.034 56.100 0.106 0.000 0.961 268 R CB 0.333 30.703 30.300 0.115 0.000 1.182 268 R HN 0.458 nan 8.270 nan 0.000 0.479 269 T N -2.529 112.152 114.554 0.211 0.000 3.113 269 T HA 0.000 4.350 4.350 0.000 0.000 0.256 269 T C 0.309 175.169 174.700 0.267 0.000 1.131 269 T CA -0.261 62.003 62.100 0.274 0.000 1.074 269 T CB -0.312 68.725 68.868 0.283 0.000 0.944 269 T HN 0.462 nan 8.240 nan 0.000 0.516 270 N N 3.068 121.889 118.700 0.202 0.000 2.293 270 N HA 0.080 4.820 4.740 0.000 0.000 0.253 270 N C -0.455 175.173 175.510 0.197 0.000 1.248 270 N CA 0.242 53.369 53.050 0.129 0.000 0.845 270 N CB -0.010 38.515 38.487 0.064 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 -2.481 173.436 175.900 0.029 0.000 1.053 271 Y CA -2.764 55.350 58.100 0.024 0.000 1.105 271 Y CB 0.340 38.794 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 0.080 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 0.095 0.000 0.927 273 K N 1.761 122.173 120.400 0.020 0.000 2.202 273 K HA 0.118 4.438 4.320 0.000 0.000 0.264 273 K C 0.160 176.789 176.600 0.049 0.000 1.010 273 K CA -0.454 55.846 56.287 0.022 0.000 0.940 273 K CB -0.167 32.331 32.500 -0.003 0.000 0.983 273 K HN 0.451 nan 8.250 nan 0.000 0.475 274 N N -0.099 118.633 118.700 0.054 0.000 2.607 274 N HA -0.214 4.526 4.740 0.000 0.000 0.285 274 N C -0.688 174.856 175.510 0.056 0.000 1.151 274 N CA 0.506 53.584 53.050 0.047 0.000 0.749 274 N CB -0.820 37.685 38.487 0.031 0.000 0.923 274 N HN 0.623 nan 8.380 nan 0.000 0.552 275 T N -0.154 114.445 114.554 0.075 0.000 2.893 275 T HA 0.376 4.726 4.350 0.000 0.000 0.279 275 T C -0.116 174.606 174.700 0.038 0.000 0.991 275 T CA -0.552 61.589 62.100 0.069 0.000 0.950 275 T CB 1.095 70.033 68.868 0.117 0.000 1.223 275 T HN 0.315 nan 8.240 nan 0.000 0.585 276 E N 0.895 121.106 120.200 0.018 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 -0.006 0.000 0.950 276 E CA -2.164 54.240 56.400 0.007 0.000 0.827 276 E CB 1.130 30.832 29.700 0.004 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 -0.025 0.000 1.182 277 P CA 0.160 63.249 63.100 -0.017 0.000 0.761 277 P CB 0.581 32.274 31.700 -0.012 0.000 0.795 278 V N 4.029 123.919 119.914 -0.039 0.000 3.354 278 V HA 0.145 4.265 4.120 0.000 0.000 0.258 278 V C 0.627 176.699 176.094 -0.036 0.000 1.159 278 V CA 0.426 62.699 62.300 -0.045 0.000 1.125 278 V CB -0.341 31.439 31.823 -0.071 0.000 0.774 278 V HN 0.336 nan 8.190 nan 0.000 0.464 279 I N 2.059 122.609 120.570 -0.032 0.000 2.325 279 I HA 0.262 4.432 4.170 0.000 0.000 0.291 279 I C 0.417 176.523 176.117 -0.019 0.000 1.019 279 I CA -0.232 61.052 61.300 -0.026 0.000 1.302 279 I CB 0.905 38.889 38.000 -0.026 0.000 1.401 279 I HN 0.054 nan 8.210 nan 0.000 0.485 280 K N 6.346 126.737 120.400 -0.015 0.000 2.453 280 K HA -0.011 4.309 4.320 0.000 0.000 0.280 280 K C 0.176 176.769 176.600 -0.010 0.000 1.045 280 K CA 0.212 56.493 56.287 -0.011 0.000 1.059 280 K CB 0.429 32.925 32.500 -0.007 0.000 0.901 280 K HN 0.449 nan 8.250 nan 0.000 0.475 281 K N 3.968 124.362 120.400 -0.010 0.000 2.350 281 K HA 0.046 4.367 4.320 0.000 0.000 0.279 281 K C -0.104 176.490 176.600 -0.010 0.000 1.027 281 K CA -0.362 55.919 56.287 -0.010 0.000 0.969 281 K CB 0.652 33.147 32.500 -0.009 0.000 0.954 281 K HN 0.422 nan 8.250 nan 0.000 0.474 282 R N 2.892 123.384 120.500 -0.012 0.000 2.679 282 R HA -0.042 4.298 4.340 0.000 0.000 0.268 282 R C 0.179 176.472 176.300 -0.012 0.000 1.044 282 R CA 0.344 56.436 56.100 -0.013 0.000 1.105 282 R CB 0.469 30.756 30.300 -0.022 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 -0.010 0.000 2.229 283 K HA 0.234 4.554 4.320 0.000 0.000 0.247 283 K C -0.423 176.169 176.600 -0.014 0.000 1.117 283 K CA 0.107 56.389 56.287 -0.008 0.000 1.036 283 K CB 0.070 32.568 32.500 -0.003 0.000 1.654 283 K HN 0.862 nan 8.250 nan 0.000 0.405 284 G N 2.050 110.838 108.800 -0.020 0.000 2.346 284 G HA2 -0.131 3.829 3.960 0.000 0.000 0.294 284 G HA3 -0.131 3.829 3.960 0.000 0.000 0.294 284 G C -1.307 173.570 174.900 -0.038 0.000 1.294 284 G CA -0.973 44.109 45.100 -0.029 0.000 0.962 284 G HN 0.444 nan 8.290 nan 0.000 0.508 285 D N -0.864 119.506 120.400 -0.051 0.000 2.335 285 D HA 0.151 4.791 4.640 0.000 0.000 0.236 285 D C 1.836 178.095 176.300 -0.069 0.000 1.297 285 D CA -0.040 53.924 54.000 -0.059 0.000 0.906 285 D CB 0.883 41.628 40.800 -0.091 0.000 1.164 285 D HN 0.339 nan 8.370 nan 0.000 0.469 286 I N 0.541 121.073 120.570 -0.064 0.000 2.394 286 I HA -0.250 3.920 4.170 0.000 0.000 0.251 286 I C 1.645 177.697 176.117 -0.109 0.000 1.136 286 I CA 1.202 62.462 61.300 -0.067 0.000 1.425 286 I CB 0.176 38.145 38.000 -0.051 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 -0.132 0.000 2.439 287 K HA 0.034 4.354 4.320 0.000 0.000 0.197 287 K C 0.857 177.242 176.600 -0.359 0.000 1.041 287 K CA 0.048 56.208 56.287 -0.211 0.000 0.970 287 K CB -0.101 32.299 32.500 -0.167 0.000 0.773 287 K HN 0.153 nan 8.250 nan 0.000 0.479 288 S N 0.264 115.808 115.700 -0.261 0.000 2.566 288 S HA 0.075 4.545 4.470 0.000 0.000 0.280 288 S C -0.053 174.352 174.600 -0.326 0.000 1.343 288 S CA -0.251 57.791 58.200 -0.264 0.000 1.036 288 S CB 0.176 63.311 63.200 -0.108 0.000 0.866 288 S HN 0.097 nan 8.310 nan 0.000 0.526 289 Y N 0.000 120.296 120.300 -0.006 0.000 2.660 289 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 289 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 289 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 289 Y HN 0.000 nan 8.280 nan 0.000 0.758