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 1vrh_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 0.176 0.000 1.109 17 T CA 0.000 62.138 62.100 0.063 0.000 1.349 17 T CB 0.000 68.893 68.868 0.042 0.000 0.612 18 V N 1.612 121.620 119.914 0.157 0.000 2.546 18 V HA 0.877 4.997 4.120 0.000 0.000 0.284 18 V C 0.995 177.097 176.094 0.013 0.000 1.050 18 V CA 0.517 62.879 62.300 0.103 0.000 0.981 18 V CB 1.052 32.889 31.823 0.024 0.000 0.990 18 V HN 1.114 nan 8.190 nan 0.000 0.474 19 A N 4.241 127.036 122.820 -0.042 0.000 2.030 19 A HA 0.422 4.742 4.320 0.000 0.000 0.215 19 A C 1.226 178.777 177.584 -0.055 0.000 1.164 19 A CA 0.873 52.889 52.037 -0.035 0.000 0.697 19 A CB -0.325 18.656 19.000 -0.032 0.000 0.827 19 A HN 1.798 nan 8.150 nan 0.000 0.457 20 S N -0.566 115.075 115.700 -0.097 0.000 2.533 20 S HA 0.622 5.092 4.470 0.000 0.000 0.271 20 S C -0.420 174.114 174.600 -0.110 0.000 1.143 20 S CA -0.574 57.576 58.200 -0.084 0.000 0.891 20 S CB 0.969 64.122 63.200 -0.078 0.000 1.105 20 S HN 0.795 nan 8.310 nan 0.000 0.468 21 I N -0.034 120.493 120.570 -0.073 0.000 3.062 21 I HA 0.674 4.844 4.170 0.000 0.000 0.318 21 I C 0.134 176.214 176.117 -0.061 0.000 1.026 21 I CA -0.751 60.507 61.300 -0.069 0.000 1.096 21 I CB 1.541 39.519 38.000 -0.036 0.000 1.348 21 I HN 0.618 nan 8.210 nan 0.000 0.543 22 S N 1.541 117.210 115.700 -0.052 0.000 2.523 22 S HA 0.375 4.845 4.470 0.000 0.000 0.275 22 S C -0.279 174.306 174.600 -0.026 0.000 1.281 22 S CA -0.277 57.900 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 3.059 118.746 115.700 -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 1.715 110.513 108.800 -0.004 0.000 3.119 24 G HA2 0.758 4.718 3.960 0.000 0.000 0.206 24 G HA3 0.758 4.718 3.960 0.000 0.000 0.206 24 G C -3.053 171.849 174.900 0.003 0.000 1.313 24 G CA -1.670 43.429 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 -1.229 175.426 176.600 0.091 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 2.274 121.342 119.070 -0.003 0.000 2.562 27 H HA 0.253 4.809 4.556 0.000 0.000 0.230 27 H C -1.250 174.077 175.328 -0.002 0.000 1.415 27 H CA -0.426 55.621 56.048 -0.002 0.000 1.454 27 H CB 0.496 30.256 29.762 -0.002 0.000 1.716 27 H HN 0.634 nan 8.280 nan 0.000 0.538 28 T N -0.297 114.368 114.554 0.185 0.000 2.919 28 T HA 0.112 4.463 4.350 0.000 0.000 0.282 28 T C 0.747 175.505 174.700 0.097 0.000 1.020 28 T CA -0.907 61.259 62.100 0.111 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 -0.624 119.210 119.800 0.057 0.000 2.247 29 Q HA 0.289 4.629 4.340 0.000 0.000 0.211 29 Q C 0.088 176.105 176.000 0.027 0.000 0.861 29 Q CA 0.305 56.132 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 0.565 120.982 120.400 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 0.019 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 -1.174 174.923 176.094 0.006 0.000 1.048 31 V CA -1.236 61.070 62.300 0.009 0.000 0.842 31 V CB 0.888 32.716 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 0.876 63.978 63.100 0.003 0.000 0.769 32 P CB 0.318 32.020 31.700 0.003 0.000 0.807 33 I N -4.522 116.048 120.570 0.000 0.000 3.793 33 I HA 0.208 4.378 4.170 0.000 0.000 0.315 33 I C 0.487 176.603 176.117 -0.001 0.000 1.275 33 I CA -0.091 61.208 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 1.826 123.049 121.223 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 1.499 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 -1.297 173.404 174.700 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 2.251 125.073 122.820 0.002 0.000 2.586 36 A HA 0.489 4.809 4.320 0.000 0.000 0.320 36 A C 0.417 178.003 177.584 0.002 0.000 1.281 36 A CA -0.564 51.474 52.037 0.002 0.000 0.775 36 A CB -0.087 18.915 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 -0.092 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 0.938 57.339 56.400 0.002 0.000 0.849 38 E CB -1.173 28.529 29.700 0.002 0.000 0.774 38 E HN 0.538 nan 8.360 nan 0.000 0.506 39 T N -2.586 111.971 114.554 0.004 0.000 3.023 39 T HA 0.186 4.536 4.350 0.000 0.000 0.266 39 T C 1.671 176.375 174.700 0.007 0.000 1.093 39 T CA 1.060 63.164 62.100 0.006 0.000 1.129 39 T CB -0.101 68.770 68.868 0.006 0.000 0.899 39 T HN 0.334 nan 8.240 nan 0.000 0.491 40 G N 0.933 109.737 108.800 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 0.210 175.115 174.900 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 -0.141 122.684 122.820 0.008 0.000 2.279 41 A HA 0.804 5.124 4.320 0.000 0.000 0.303 41 A C 0.393 177.980 177.584 0.006 0.000 1.108 41 A CA 0.589 52.631 52.037 0.008 0.000 0.830 41 A CB 0.847 19.852 19.000 0.009 0.000 1.106 41 A HN 0.724 nan 8.150 nan 0.000 0.493 42 T N 2.646 117.204 114.554 0.007 0.000 2.947 42 T HA 0.350 4.700 4.350 0.000 0.000 0.337 42 T C -0.023 174.680 174.700 0.005 0.000 1.139 42 T CA -0.075 62.028 62.100 0.005 0.000 0.992 42 T CB -0.080 68.790 68.868 0.004 0.000 1.043 42 T HN 0.569 nan 8.240 nan 0.000 0.498 43 M N 5.838 125.441 119.600 0.004 0.000 2.260 43 M HA 0.149 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 -1.652 53.651 55.300 0.004 0.000 1.040 43 M CB 0.407 33.010 32.600 0.004 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 0.004 0.000 0.990 44 P CB -0.569 31.135 31.700 0.006 0.000 1.973 45 V N 2.971 122.885 119.914 -0.000 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 -0.002 0.000 1.023 45 V CB 1.156 32.978 31.823 -0.003 0.000 0.992 45 V HN 0.250 nan 8.190 nan 0.000 0.480 46 L N 4.783 126.002 121.223 -0.006 0.000 2.323 46 L HA 0.454 4.794 4.340 0.000 0.000 0.265 46 L C -1.724 175.138 176.870 -0.013 0.000 1.012 46 L CA -1.783 53.051 54.840 -0.010 0.000 0.820 46 L CB 1.833 43.886 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 -2.148 113.541 115.700 -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 1.124 121.518 120.400 -0.010 0.000 2.423 49 D HA 0.117 4.757 4.640 0.000 0.000 0.208 49 D C 1.428 177.724 176.300 -0.007 0.000 1.068 49 D CA 0.873 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 -0.466 115.228 115.700 -0.010 0.000 2.744 50 S HA 0.211 4.681 4.470 0.000 0.000 0.265 50 S C 0.577 175.169 174.600 -0.014 0.000 1.065 50 S CA -0.569 57.624 58.200 -0.012 0.000 1.191 50 S CB 0.265 63.458 63.200 -0.011 0.000 1.150 50 S HN 0.248 nan 8.310 nan 0.000 0.646 51 I N -1.549 119.012 120.570 -0.014 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 39.674 38.000 -0.017 0.000 1.252 51 I HN -0.193 nan 8.210 nan 0.000 0.463 52 E N 2.352 122.543 120.200 -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 -0.368 56.023 56.400 -0.015 0.000 0.836 52 E CB 1.416 31.108 29.700 -0.012 0.000 1.070 52 E HN 0.729 nan 8.360 nan 0.000 0.401 53 T N 0.859 115.398 114.554 -0.024 0.000 2.938 53 T HA 0.668 5.018 4.350 0.000 0.000 0.285 53 T C 0.024 174.703 174.700 -0.036 0.000 1.028 53 T CA -1.143 60.938 62.100 -0.032 0.000 1.005 53 T CB 1.546 70.391 68.868 -0.037 0.000 1.157 53 T HN 0.542 nan 8.240 nan 0.000 0.550 54 R N -0.697 119.774 120.500 -0.048 0.000 2.854 54 R HA 0.675 5.015 4.340 0.000 0.000 0.271 54 R C -0.911 175.333 176.300 -0.093 0.000 0.996 54 R CA -0.819 55.247 56.100 -0.056 0.000 0.961 54 R CB 0.738 31.009 30.300 -0.047 0.000 1.182 54 R HN 0.539 nan 8.270 nan 0.000 0.479 55 T N 1.870 116.352 114.554 -0.120 0.000 2.919 55 T HA 0.299 4.649 4.350 0.000 0.000 0.302 55 T C -0.186 174.329 174.700 -0.308 0.000 1.031 55 T CA 0.131 62.094 62.100 -0.229 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 0.194 114.491 114.554 -0.427 0.000 2.923 56 T HA 0.607 4.957 4.350 0.000 0.000 0.311 56 T C -1.443 172.916 174.700 -0.569 0.000 1.183 56 T CA -0.921 60.943 62.100 -0.392 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 1.219 121.467 120.300 -0.087 0.000 2.453 57 Y HA 0.537 5.087 4.550 0.000 0.000 0.326 57 Y C 1.856 177.538 175.900 -0.363 0.000 1.186 57 Y CA -1.737 56.190 58.100 -0.287 0.000 1.200 57 Y CB 1.172 39.346 38.460 -0.477 0.000 1.247 57 Y HN 0.491 nan 8.280 nan 0.000 0.482 58 M N -0.095 119.446 119.600 -0.098 0.000 2.193 58 M HA -0.100 4.380 4.480 0.000 0.000 0.265 58 M C 0.242 176.593 176.300 0.086 0.000 1.071 58 M CA 1.423 56.732 55.300 0.015 0.000 1.140 58 M CB -0.762 31.885 32.600 0.077 0.000 1.369 58 M HN 0.993 nan 8.290 nan 0.000 0.423 59 H N -2.261 116.916 119.070 0.178 0.000 2.861 59 H HA -0.197 4.359 4.556 0.000 0.000 0.289 59 H C -0.665 174.816 175.328 0.255 0.000 1.176 59 H CA 0.737 56.883 56.048 0.163 0.000 1.146 59 H CB -1.851 27.997 29.762 0.143 0.000 1.330 59 H HN 0.353 nan 8.280 nan 0.000 0.379 60 F N -0.711 119.294 119.950 0.092 0.000 2.665 60 F HA 0.354 4.881 4.527 0.000 0.000 0.308 60 F C -0.355 175.467 175.800 0.036 0.000 1.112 60 F CA -0.800 57.240 58.000 0.066 0.000 0.972 60 F CB 1.248 40.289 39.000 0.068 0.000 1.295 60 F HN -0.048 nan 8.300 nan 0.000 0.440 61 N N 1.324 119.770 118.700 -0.423 0.000 2.257 61 N HA 0.296 5.036 4.740 0.000 0.000 0.200 61 N C 0.626 175.969 175.510 -0.280 0.000 1.163 61 N CA 0.272 53.176 53.050 -0.243 0.000 0.891 61 N CB 1.075 39.442 38.487 -0.200 0.000 1.067 61 N HN 0.956 nan 8.380 nan 0.000 0.497 62 G N 0.764 109.191 108.800 -0.621 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 0.840 175.634 174.900 -0.178 0.000 1.018 62 G CA 0.444 45.413 45.100 -0.217 0.000 0.728 62 G HN 0.237 nan 8.290 nan 0.000 0.508 63 S N -0.413 115.134 115.700 -0.255 0.000 2.370 63 S HA -0.108 4.362 4.470 0.000 0.000 0.226 63 S C 1.821 176.377 174.600 -0.074 0.000 1.033 63 S CA 1.764 59.874 58.200 -0.149 0.000 1.011 63 S CB -0.075 63.025 63.200 -0.167 0.000 0.852 63 S HN 0.769 nan 8.310 nan 0.000 0.457 64 E N 0.506 120.668 120.200 -0.064 0.000 2.437 64 E HA 0.009 4.359 4.350 0.000 0.000 0.189 64 E C 0.481 177.118 176.600 0.063 0.000 1.054 64 E CA 0.598 57.007 56.400 0.014 0.000 0.874 64 E CB 0.106 29.824 29.700 0.030 0.000 1.011 64 E HN 0.582 nan 8.360 nan 0.000 0.474 65 T N -2.705 111.872 114.554 0.038 0.000 3.043 65 T HA 0.092 4.442 4.350 0.000 0.000 0.272 65 T C 0.405 175.112 174.700 0.013 0.000 0.990 65 T CA -0.580 61.537 62.100 0.028 0.000 0.897 65 T CB 0.246 69.126 68.868 0.020 0.000 1.111 65 T HN -0.009 nan 8.240 nan 0.000 0.529 66 D N 2.468 122.880 120.400 0.020 0.000 2.443 66 D HA -0.000 4.640 4.640 0.000 0.000 0.239 66 D C 1.878 178.207 176.300 0.048 0.000 1.136 66 D CA 0.231 54.238 54.000 0.011 0.000 0.879 66 D CB 1.962 42.760 40.800 -0.002 0.000 1.195 66 D HN 0.145 nan 8.370 nan 0.000 0.443 67 V N 1.864 121.792 119.914 0.022 0.000 2.720 67 V HA -0.187 3.933 4.120 0.000 0.000 0.256 67 V C 1.935 178.071 176.094 0.071 0.000 1.082 67 V CA 1.956 64.298 62.300 0.070 0.000 1.101 67 V CB -0.540 31.227 31.823 -0.094 0.000 0.693 67 V HN 0.595 nan 8.190 nan 0.000 0.479 68 E N -0.149 120.063 120.200 0.021 0.000 2.150 68 E HA -0.185 4.165 4.350 0.000 0.000 0.193 68 E C 2.060 178.673 176.600 0.021 0.000 0.985 68 E CA 1.753 58.158 56.400 0.009 0.000 0.814 68 E CB -0.583 29.119 29.700 0.005 0.000 0.752 68 E HN 0.711 nan 8.360 nan 0.000 0.466 69 C N -0.556 118.776 119.300 0.054 0.000 2.486 69 C HA 0.024 4.484 4.460 0.000 0.000 0.279 69 C C 2.366 177.422 174.990 0.109 0.000 1.302 69 C CA 0.547 59.600 59.018 0.058 0.000 1.720 69 C CB -1.425 26.354 27.740 0.064 0.000 2.030 69 C HN 0.635 nan 8.230 nan 0.000 0.490 70 F N 1.336 121.288 119.950 0.004 0.000 2.134 70 F HA 0.049 4.576 4.527 0.000 0.000 0.299 70 F C 1.760 177.571 175.800 0.018 0.000 1.097 70 F CA 1.745 59.765 58.000 0.034 0.000 1.264 70 F CB -0.209 38.843 39.000 0.086 0.000 1.001 70 F HN 0.141 nan 8.300 nan 0.000 0.479 71 L N -0.870 120.350 121.223 -0.005 0.000 2.640 71 L HA 0.248 4.588 4.340 0.000 0.000 0.230 71 L C 1.956 178.718 176.870 -0.181 0.000 1.123 71 L CA 0.500 55.251 54.840 -0.149 0.000 0.900 71 L CB -0.501 41.503 42.059 -0.091 0.000 1.146 71 L HN 0.198 nan 8.230 nan 0.000 0.484 72 G N 1.136 109.861 108.800 -0.125 0.000 3.327 72 G HA2 0.088 4.048 3.960 0.000 0.000 0.240 72 G HA3 0.088 4.048 3.960 0.000 0.000 0.240 72 G C 0.543 175.354 174.900 -0.149 0.000 1.222 72 G CA -0.388 44.622 45.100 -0.149 0.000 0.871 72 G HN 0.301 nan 8.290 nan 0.000 0.525 73 R N -0.772 119.639 120.500 -0.149 0.000 2.732 73 R HA 0.765 5.106 4.340 0.000 0.000 0.278 73 R C -0.227 175.988 176.300 -0.142 0.000 0.976 73 R CA -0.824 55.199 56.100 -0.128 0.000 0.963 73 R CB 1.269 31.511 30.300 -0.096 0.000 1.150 73 R HN -0.050 nan 8.270 nan 0.000 0.478 74 A N 1.293 124.035 122.820 -0.130 0.000 2.520 74 A HA 0.459 4.779 4.320 0.000 0.000 0.245 74 A C -0.120 177.456 177.584 -0.014 0.000 1.072 74 A CA 0.113 52.091 52.037 -0.099 0.000 0.761 74 A CB 0.008 18.946 19.000 -0.103 0.000 1.004 74 A HN 0.850 nan 8.150 nan 0.000 0.499 75 A N 1.730 124.562 122.820 0.020 0.000 2.374 75 A HA 0.553 4.873 4.320 0.000 0.000 0.317 75 A C -0.062 177.541 177.584 0.032 0.000 1.094 75 A CA -0.360 51.697 52.037 0.035 0.000 0.765 75 A CB 0.840 19.821 19.000 -0.032 0.000 1.268 75 A HN 1.519 nan 8.150 nan 0.000 0.438 76 C N 2.684 121.961 119.300 -0.037 0.000 2.629 76 C HA 0.423 4.883 4.460 0.000 0.000 0.410 76 C C 1.514 176.341 174.990 -0.273 0.000 1.339 76 C CA 0.457 59.226 59.018 -0.415 0.000 1.810 76 C CB -0.956 26.541 27.740 -0.405 0.000 2.549 76 C HN 1.199 nan 8.230 nan 0.000 0.589 77 V N 2.523 122.257 119.914 -0.300 0.000 3.605 77 V HA 0.403 4.523 4.120 0.000 0.000 0.284 77 V C 0.068 176.099 176.094 -0.105 0.000 1.386 77 V CA 0.592 62.821 62.300 -0.119 0.000 1.053 77 V CB -0.981 30.838 31.823 -0.005 0.000 0.857 77 V HN 0.967 nan 8.190 nan 0.000 0.436 78 H N -0.840 117.959 119.070 -0.452 0.000 3.153 78 H HA 0.653 5.209 4.556 0.000 0.000 0.323 78 H C -2.005 173.019 175.328 -0.507 0.000 1.096 78 H CA -0.270 55.440 56.048 -0.562 0.000 1.385 78 H CB 1.894 30.890 29.762 -1.277 0.000 2.027 78 H HN -0.001 nan 8.280 nan 0.000 0.499 79 V N 4.750 124.160 119.914 -0.839 0.000 2.444 79 V HA 0.582 4.703 4.120 0.000 0.000 0.294 79 V C 0.208 175.814 176.094 -0.813 0.000 1.022 79 V CA -0.339 61.560 62.300 -0.668 0.000 0.850 79 V CB 1.444 33.040 31.823 -0.377 0.000 0.992 79 V HN 0.888 nan 8.190 nan 0.000 0.426 80 T N 3.291 117.444 114.554 -0.668 0.000 2.773 80 T HA 0.755 5.105 4.350 0.000 0.000 0.278 80 T C -1.341 173.214 174.700 -0.242 0.000 1.011 80 T CA -0.456 61.402 62.100 -0.404 0.000 1.014 80 T CB 2.018 70.753 68.868 -0.222 0.000 1.293 80 T HN 0.968 nan 8.240 nan 0.000 0.554 81 E N 1.021 121.149 120.200 -0.120 0.000 2.363 81 E HA 0.564 4.914 4.350 0.000 0.000 0.281 81 E C -1.478 175.111 176.600 -0.019 0.000 0.953 81 E CA -0.865 55.484 56.400 -0.084 0.000 0.778 81 E CB 1.519 31.171 29.700 -0.079 0.000 1.220 81 E HN 0.761 nan 8.360 nan 0.000 0.431 82 I N -0.494 120.067 120.570 -0.014 0.000 2.934 82 I HA 0.542 4.712 4.170 0.000 0.000 0.306 82 I C -1.035 175.066 176.117 -0.027 0.000 1.110 82 I CA -0.990 60.319 61.300 0.016 0.000 1.019 82 I CB 2.175 40.227 38.000 0.085 0.000 1.227 82 I HN 0.654 nan 8.210 nan 0.000 0.434 83 Q N 2.445 122.216 119.800 -0.050 0.000 2.433 83 Q HA 0.489 4.829 4.340 0.000 0.000 0.279 83 Q C -1.543 174.376 176.000 -0.135 0.000 1.105 83 Q CA -0.946 54.809 55.803 -0.080 0.000 0.815 83 Q CB 2.334 31.024 28.738 -0.080 0.000 1.403 83 Q HN 0.663 nan 8.270 nan 0.000 0.435 84 N N 1.504 120.123 118.700 -0.135 0.000 2.437 84 N HA 0.300 5.040 4.740 0.000 0.000 0.259 84 N C -1.650 173.749 175.510 -0.185 0.000 0.983 84 N CA -0.260 52.669 53.050 -0.201 0.000 0.937 84 N CB 0.803 39.194 38.487 -0.159 0.000 1.122 84 N HN 0.690 nan 8.380 nan 0.000 0.499 85 K N 0.980 121.232 120.400 -0.247 0.000 2.578 85 K HA 0.282 4.602 4.320 0.000 0.000 0.287 85 K C -1.509 174.910 176.600 -0.301 0.000 1.010 85 K CA -0.924 55.234 56.287 -0.214 0.000 0.889 85 K CB 0.522 32.910 32.500 -0.185 0.000 1.514 85 K HN 0.182 nan 8.250 nan 0.000 0.424 86 D N 0.749 120.897 120.400 -0.419 0.000 2.401 86 D HA 0.134 4.774 4.640 0.000 0.000 0.254 86 D C 0.494 176.588 176.300 -0.343 0.000 1.192 86 D CA 0.188 53.805 54.000 -0.638 0.000 0.885 86 D CB 1.347 41.597 40.800 -0.917 0.000 1.147 86 D HN 0.615 nan 8.370 nan 0.000 0.478 87 A N 3.510 126.176 122.820 -0.258 0.000 2.251 87 A HA 0.052 4.372 4.320 0.000 0.000 0.209 87 A C 1.164 178.720 177.584 -0.048 0.000 1.187 87 A CA -0.055 51.865 52.037 -0.195 0.000 0.823 87 A CB -0.230 18.639 19.000 -0.218 0.000 0.846 87 A HN 0.543 nan 8.150 nan 0.000 0.486 88 T N 0.996 115.514 114.554 -0.060 0.000 2.822 88 T HA 0.345 4.695 4.350 0.000 0.000 0.288 88 T C 1.344 176.041 174.700 -0.004 0.000 0.991 88 T CA 1.439 63.535 62.100 -0.005 0.000 1.176 88 T CB 0.051 68.902 68.868 -0.028 0.000 0.951 88 T HN 1.374 nan 8.240 nan 0.000 0.526 89 G N 3.339 112.165 108.800 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 0.053 0.000 1.010 89 G CA -0.425 44.701 45.100 0.043 0.000 0.736 89 G HN 0.625 nan 8.290 nan 0.000 0.513 90 I N 0.423 121.047 120.570 0.091 0.000 2.336 90 I HA 0.400 4.570 4.170 0.000 0.000 0.292 90 I C 0.548 176.776 176.117 0.185 0.000 0.991 90 I CA -1.816 59.545 61.300 0.103 0.000 1.227 90 I CB 1.436 39.465 38.000 0.048 0.000 1.366 90 I HN -0.100 nan 8.210 nan 0.000 0.466 91 D N 3.085 123.561 120.400 0.127 0.000 2.349 91 D HA 0.001 4.641 4.640 0.000 0.000 0.215 91 D C 0.299 176.679 176.300 0.134 0.000 1.016 91 D CA 0.953 55.024 54.000 0.119 0.000 0.870 91 D CB 0.102 40.944 40.800 0.072 0.000 0.917 91 D HN 0.453 nan 8.370 nan 0.000 0.524 92 N N -0.467 118.341 118.700 0.179 0.000 2.701 92 N HA 0.029 4.769 4.740 0.000 0.000 0.258 92 N C 0.120 175.747 175.510 0.194 0.000 1.262 92 N CA -0.262 52.877 53.050 0.148 0.000 0.780 92 N CB 0.077 38.608 38.487 0.073 0.000 1.380 92 N HN -0.012 nan 8.380 nan 0.000 0.548 93 H N 0.498 119.622 119.070 0.090 0.000 2.352 93 H HA -0.154 4.402 4.556 0.000 0.000 0.299 93 H C 1.515 176.677 175.328 -0.276 0.000 1.097 93 H CA 1.229 57.322 56.048 0.076 0.000 1.311 93 H CB 0.564 30.579 29.762 0.423 0.000 1.377 93 H HN 0.375 nan 8.280 nan 0.000 0.504 94 R N 1.692 122.022 120.500 -0.283 0.000 2.081 94 R HA -0.125 4.215 4.340 0.000 0.000 0.235 94 R C 1.902 178.009 176.300 -0.323 0.000 1.131 94 R CA 1.647 57.292 56.100 -0.758 0.000 0.960 94 R CB -0.323 29.748 30.300 -0.383 0.000 0.856 94 R HN 0.353 nan 8.270 nan 0.000 0.436 95 E N -0.893 119.230 120.200 -0.128 0.000 2.268 95 E HA -0.046 4.304 4.350 0.000 0.000 0.195 95 E C 1.006 177.569 176.600 -0.062 0.000 0.995 95 E CA 0.894 57.255 56.400 -0.065 0.000 0.836 95 E CB 0.032 29.722 29.700 -0.016 0.000 0.763 95 E HN 0.506 nan 8.360 nan 0.000 0.491 96 A N 0.597 123.376 122.820 -0.068 0.000 2.307 96 A HA 0.013 4.333 4.320 0.000 0.000 0.218 96 A C 0.439 177.971 177.584 -0.087 0.000 1.228 96 A CA 0.057 52.053 52.037 -0.067 0.000 0.857 96 A CB 0.092 19.053 19.000 -0.065 0.000 0.897 96 A HN 0.087 nan 8.150 nan 0.000 0.495 97 K N -1.513 118.824 120.400 -0.105 0.000 3.500 97 K HA -0.204 4.116 4.320 0.000 0.000 0.313 97 K C 0.753 177.319 176.600 -0.057 0.000 1.338 97 K CA 1.067 57.308 56.287 -0.077 0.000 0.963 97 K CB -2.659 29.810 32.500 -0.052 0.000 1.267 97 K HN 0.524 nan 8.250 nan 0.000 0.448 98 L N -0.052 121.123 121.223 -0.080 0.000 2.349 98 L HA -0.092 4.248 4.340 0.000 0.000 0.220 98 L C 1.003 178.015 176.870 0.237 0.000 1.130 98 L CA 1.639 56.458 54.840 -0.035 0.000 0.791 98 L CB -0.307 41.709 42.059 -0.072 0.000 0.918 98 L HN 0.358 nan 8.230 nan 0.000 0.444 99 F N -3.353 116.695 119.950 0.163 0.000 2.842 99 F HA 0.540 5.067 4.527 0.000 0.000 0.319 99 F C -1.347 174.612 175.800 0.266 0.000 1.159 99 F CA -1.517 56.630 58.000 0.245 0.000 0.902 99 F CB 0.870 40.090 39.000 0.367 0.000 1.311 99 F HN -0.354 nan 8.300 nan 0.000 0.453 100 N N 0.578 119.657 118.700 0.631 0.000 2.708 100 N HA 0.471 5.211 4.740 0.000 0.000 0.257 100 N C -2.017 173.892 175.510 0.665 0.000 1.373 100 N CA -0.399 52.937 53.050 0.475 0.000 0.843 100 N CB 2.713 41.409 38.487 0.349 0.000 1.503 100 N HN 0.785 nan 8.380 nan 0.000 0.504 101 D N -0.481 120.230 120.400 0.518 0.000 2.616 101 D HA 0.514 5.154 4.640 0.000 0.000 0.260 101 D C -0.829 175.818 176.300 0.579 0.000 1.158 101 D CA 0.110 54.378 54.000 0.448 0.000 1.085 101 D CB 1.125 42.104 40.800 0.297 0.000 1.222 101 D HN 0.434 nan 8.370 nan 0.000 0.626 102 W N 1.391 122.799 121.300 0.180 0.000 2.861 102 W HA 0.167 4.827 4.660 0.000 0.000 0.302 102 W C -1.033 175.464 176.519 -0.036 0.000 1.068 102 W CA -0.745 56.627 57.345 0.045 0.000 1.161 102 W CB 0.242 29.730 29.460 0.048 0.000 0.981 102 W HN 0.162 nan 8.180 nan 0.000 0.322 103 K N 6.990 127.262 120.400 -0.214 0.000 2.146 103 K HA 0.094 4.414 4.320 0.000 0.000 0.220 103 K C 0.805 176.972 176.600 -0.721 0.000 1.227 103 K CA -0.143 55.930 56.287 -0.356 0.000 1.185 103 K CB -0.329 32.063 32.500 -0.180 0.000 1.333 103 K HN 0.443 nan 8.250 nan 0.000 0.242 104 I N 3.624 123.551 120.570 -1.073 0.000 3.325 104 I HA -0.329 3.841 4.170 0.000 0.000 0.354 104 I C 0.343 176.000 176.117 -0.766 0.000 1.171 104 I CA 1.318 61.795 61.300 -1.370 0.000 1.515 104 I CB -0.991 36.527 38.000 -0.803 0.000 1.267 104 I HN 0.812 nan 8.210 nan 0.000 0.496 105 N N 5.176 123.466 118.700 -0.683 0.000 3.348 105 N HA 0.336 5.076 4.740 0.000 0.000 0.233 105 N C -0.766 174.672 175.510 -0.120 0.000 1.440 105 N CA -0.860 52.006 53.050 -0.307 0.000 0.887 105 N CB 0.870 39.227 38.487 -0.216 0.000 1.410 105 N HN 0.357 nan 8.380 nan 0.000 0.502 106 L N -0.205 120.952 121.223 -0.110 0.000 2.781 106 L HA 0.245 4.585 4.340 0.000 0.000 0.245 106 L C 1.050 177.874 176.870 -0.075 0.000 1.118 106 L CA 0.548 55.342 54.840 -0.077 0.000 0.918 106 L CB 0.219 42.167 42.059 -0.185 0.000 1.246 106 L HN 0.829 nan 8.230 nan 0.000 0.526 107 S N -2.178 113.458 115.700 -0.106 0.000 2.679 107 S HA -0.003 4.467 4.470 0.000 0.000 0.233 107 S C 1.507 176.012 174.600 -0.157 0.000 0.951 107 S CA 0.390 58.487 58.200 -0.172 0.000 0.973 107 S CB 0.426 63.501 63.200 -0.209 0.000 0.778 107 S HN 0.244 nan 8.310 nan 0.000 0.477 108 S N 1.015 116.684 115.700 -0.051 0.000 2.427 108 S HA 0.343 4.813 4.470 0.000 0.000 0.224 108 S C 0.519 175.107 174.600 -0.019 0.000 1.047 108 S CA -0.310 57.889 58.200 -0.001 0.000 0.953 108 S CB -0.309 62.964 63.200 0.121 0.000 0.824 108 S HN 0.612 nan 8.310 nan 0.000 0.502 109 L N 3.094 124.304 121.223 -0.023 0.000 2.275 109 L HA 0.379 4.719 4.340 0.000 0.000 0.288 109 L C 1.488 178.320 176.870 -0.064 0.000 1.046 109 L CA -0.597 54.222 54.840 -0.035 0.000 0.805 109 L CB 1.731 43.765 42.059 -0.042 0.000 1.193 109 L HN 0.210 nan 8.230 nan 0.000 0.426 110 V N 0.343 120.235 119.914 -0.036 0.000 2.809 110 V HA -0.182 3.938 4.120 0.000 0.000 0.256 110 V C 1.868 177.976 176.094 0.022 0.000 1.080 110 V CA 1.004 63.291 62.300 -0.022 0.000 1.102 110 V CB -0.561 31.361 31.823 0.164 0.000 0.705 110 V HN 0.945 nan 8.190 nan 0.000 0.475 111 Q N 0.068 119.876 119.800 0.012 0.000 1.956 111 Q HA -0.224 4.116 4.340 0.000 0.000 0.208 111 Q C 2.302 178.292 176.000 -0.017 0.000 0.998 111 Q CA 2.468 58.277 55.803 0.009 0.000 0.855 111 Q CB -0.451 28.284 28.738 -0.005 0.000 0.928 111 Q HN 0.631 nan 8.270 nan 0.000 0.418 112 L N 1.022 122.215 121.223 -0.050 0.000 2.079 112 L HA -0.228 4.112 4.340 0.000 0.000 0.210 112 L C 2.409 179.248 176.870 -0.052 0.000 1.081 112 L CA 1.797 56.594 54.840 -0.072 0.000 0.752 112 L CB -0.435 41.575 42.059 -0.081 0.000 0.896 112 L HN 0.128 nan 8.230 nan 0.000 0.433 113 R N -0.160 120.300 120.500 -0.065 0.000 2.083 113 R HA -0.257 4.083 4.340 0.000 0.000 0.237 113 R C 2.480 178.800 176.300 0.034 0.000 1.137 113 R CA 2.121 58.168 56.100 -0.088 0.000 0.951 113 R CB -0.330 29.801 30.300 -0.282 0.000 0.851 113 R HN 0.459 nan 8.270 nan 0.000 0.434 114 K N 0.597 121.071 120.400 0.123 0.000 2.057 114 K HA -0.168 4.152 4.320 0.000 0.000 0.207 114 K C 1.892 178.577 176.600 0.142 0.000 1.049 114 K CA 1.588 58.002 56.287 0.212 0.000 0.931 114 K CB 0.041 32.667 32.500 0.210 0.000 0.714 114 K HN 0.126 nan 8.250 nan 0.000 0.440 115 K N 0.550 120.999 120.400 0.083 0.000 2.009 115 K HA -0.145 4.175 4.320 0.000 0.000 0.210 115 K C 2.198 178.899 176.600 0.168 0.000 1.049 115 K CA 1.639 57.971 56.287 0.075 0.000 0.929 115 K CB -0.229 32.148 32.500 -0.204 0.000 0.714 115 K HN 0.190 nan 8.250 nan 0.000 0.440 116 L N 1.062 122.373 121.223 0.147 0.000 2.141 116 L HA -0.152 4.188 4.340 0.000 0.000 0.209 116 L C 1.531 178.560 176.870 0.264 0.000 1.094 116 L CA 1.186 56.185 54.840 0.264 0.000 0.763 116 L CB -0.215 41.959 42.059 0.190 0.000 0.908 116 L HN 0.182 nan 8.230 nan 0.000 0.437 117 E N -0.185 120.128 120.200 0.188 0.000 2.403 117 E HA -0.057 4.293 4.350 0.000 0.000 0.187 117 E C 1.407 178.140 176.600 0.221 0.000 1.073 117 E CA -0.173 56.407 56.400 0.301 0.000 0.888 117 E CB 0.234 30.153 29.700 0.366 0.000 1.035 117 E HN 0.239 nan 8.360 nan 0.000 0.471 118 L N 0.114 121.299 121.223 -0.064 0.000 2.492 118 L HA 0.100 4.440 4.340 0.000 0.000 0.223 118 L C -0.202 176.278 176.870 -0.649 0.000 1.132 118 L CA 1.045 55.639 54.840 -0.410 0.000 0.850 118 L CB 0.055 41.775 42.059 -0.566 0.000 0.966 118 L HN -0.047 nan 8.230 nan 0.000 0.454 119 F N -2.663 117.429 119.950 0.236 0.000 2.561 119 F HA 0.407 4.934 4.527 0.000 0.000 0.321 119 F C 1.575 177.539 175.800 0.273 0.000 1.065 119 F CA -0.810 57.322 58.000 0.221 0.000 0.934 119 F CB 0.818 39.960 39.000 0.237 0.000 1.215 119 F HN -0.423 nan 8.300 nan 0.000 0.471 120 T N -0.654 114.101 114.554 0.336 0.000 2.901 120 T HA 0.055 4.405 4.350 0.000 0.000 0.252 120 T C -0.546 174.133 174.700 -0.035 0.000 1.035 120 T CA 1.147 63.306 62.100 0.099 0.000 1.142 120 T CB -0.142 68.538 68.868 -0.312 0.000 0.869 120 T HN 0.280 nan 8.240 nan 0.000 0.442 121 Y N -0.060 120.513 120.300 0.455 0.000 2.446 121 Y HA 0.729 5.279 4.550 0.000 0.000 0.345 121 Y C -0.341 175.877 175.900 0.530 0.000 0.984 121 Y CA -1.558 56.788 58.100 0.411 0.000 1.058 121 Y CB 1.529 40.168 38.460 0.299 0.000 1.220 121 Y HN -0.201 nan 8.280 nan 0.000 0.455 122 V N 3.460 123.732 119.914 0.597 0.000 2.888 122 V HA 0.620 4.740 4.120 0.000 0.000 0.309 122 V C -1.267 175.016 176.094 0.315 0.000 1.114 122 V CA -0.891 61.680 62.300 0.451 0.000 0.940 122 V CB 2.593 34.702 31.823 0.478 0.000 1.021 122 V HN 0.815 nan 8.190 nan 0.000 0.426 123 R N 4.637 125.250 120.500 0.188 0.000 2.574 123 R HA 0.752 5.092 4.340 0.000 0.000 0.288 123 R C -2.030 174.260 176.300 -0.016 0.000 1.004 123 R CA -0.294 55.734 56.100 -0.121 0.000 0.895 123 R CB 1.895 32.106 30.300 -0.149 0.000 1.191 123 R HN 0.674 nan 8.270 nan 0.000 0.444 124 F N -0.294 119.774 119.950 0.197 0.000 2.770 124 F HA 0.436 4.963 4.527 0.000 0.000 0.313 124 F C -1.482 174.510 175.800 0.320 0.000 1.154 124 F CA -1.434 56.690 58.000 0.206 0.000 0.923 124 F CB 0.677 39.785 39.000 0.180 0.000 1.301 124 F HN 0.234 nan 8.300 nan 0.000 0.449 125 D N 1.043 121.748 120.400 0.508 0.000 2.312 125 D HA 0.508 5.148 4.640 0.000 0.000 0.248 125 D C -0.734 175.793 176.300 0.379 0.000 1.086 125 D CA -0.106 54.140 54.000 0.410 0.000 0.948 125 D CB 1.937 42.901 40.800 0.274 0.000 1.162 125 D HN 0.554 nan 8.370 nan 0.000 0.446 126 S N 0.272 116.175 115.700 0.340 0.000 2.501 126 S HA 0.316 4.786 4.470 0.000 0.000 0.301 126 S C -0.253 174.396 174.600 0.082 0.000 1.096 126 S CA -0.843 57.484 58.200 0.212 0.000 1.063 126 S CB 2.172 65.733 63.200 0.602 0.000 1.042 126 S HN 0.420 nan 8.310 nan 0.000 0.494 127 E N 2.061 122.171 120.200 -0.151 0.000 2.199 127 E HA 0.401 4.751 4.350 0.000 0.000 0.265 127 E C -1.760 174.750 176.600 -0.151 0.000 0.882 127 E CA -0.466 55.873 56.400 -0.102 0.000 0.759 127 E CB 0.854 30.453 29.700 -0.168 0.000 1.148 127 E HN 0.564 nan 8.360 nan 0.000 0.412 128 Y N 1.358 121.422 120.300 -0.393 0.000 2.487 128 Y HA 0.387 4.937 4.550 0.000 0.000 0.337 128 Y C 0.124 175.804 175.900 -0.366 0.000 1.076 128 Y CA -0.508 57.378 58.100 -0.357 0.000 1.115 128 Y CB 2.487 40.652 38.460 -0.492 0.000 1.235 128 Y HN 0.345 nan 8.280 nan 0.000 0.468 129 T N 4.247 118.810 114.554 0.015 0.000 2.863 129 T HA 0.640 4.990 4.350 0.000 0.000 0.285 129 T C -0.710 174.034 174.700 0.074 0.000 1.009 129 T CA -0.600 61.489 62.100 -0.019 0.000 0.989 129 T CB 0.818 69.648 68.868 -0.062 0.000 1.004 129 T HN 0.332 nan 8.240 nan 0.000 0.455 130 I N 3.634 124.214 120.570 0.017 0.000 2.411 130 I HA 0.363 4.534 4.170 0.000 0.000 0.284 130 I C -0.970 175.166 176.117 0.032 0.000 1.012 130 I CA -0.956 60.384 61.300 0.067 0.000 1.119 130 I CB 1.605 39.644 38.000 0.066 0.000 1.261 130 I HN 0.332 nan 8.210 nan 0.000 0.448 131 L N 6.968 128.291 121.223 0.167 0.000 2.307 131 L HA 0.843 5.183 4.340 0.000 0.000 0.282 131 L C -0.300 176.690 176.870 0.199 0.000 1.051 131 L CA 0.008 54.947 54.840 0.165 0.000 0.804 131 L CB 1.426 43.581 42.059 0.162 0.000 1.197 131 L HN 0.663 nan 8.230 nan 0.000 0.431 132 A N 3.132 126.103 122.820 0.253 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 0.176 0.000 0.757 132 A CB 0.839 19.992 19.000 0.256 0.000 1.188 132 A HN 0.812 nan 8.150 nan 0.000 0.460 133 T N -0.414 114.167 114.554 0.044 0.000 2.908 133 T HA 0.857 5.207 4.350 0.000 0.000 0.290 133 T C -0.091 174.613 174.700 0.007 0.000 1.034 133 T CA -0.193 61.924 62.100 0.029 0.000 1.010 133 T CB 1.865 70.746 68.868 0.022 0.000 1.068 133 T HN 1.549 nan 8.240 nan 0.000 0.481 134 A N 0.975 123.799 122.820 0.006 0.000 2.337 134 A HA 0.863 5.183 4.320 0.000 0.000 0.331 134 A C -0.055 177.523 177.584 -0.010 0.000 1.137 134 A CA -0.833 51.203 52.037 -0.003 0.000 0.807 134 A CB 1.597 20.601 19.000 0.006 0.000 1.250 134 A HN 0.914 nan 8.150 nan 0.000 0.468 135 S N -0.310 115.379 115.700 -0.019 0.000 2.526 135 S HA 0.588 5.058 4.470 0.000 0.000 0.293 135 S C -0.955 173.623 174.600 -0.036 0.000 1.092 135 S CA -0.345 57.838 58.200 -0.029 0.000 0.980 135 S CB 1.419 64.601 63.200 -0.031 0.000 1.048 135 S HN 0.649 nan 8.310 nan 0.000 0.483 136 Q N 3.128 122.895 119.800 -0.055 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 -1.557 54.196 55.803 -0.084 0.000 0.812 136 Q CB 1.152 29.795 28.738 -0.157 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 -0.880 176.389 177.300 -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 -1.650 118.713 120.400 -0.060 0.000 2.788 138 D HA 0.268 4.909 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 -0.861 53.106 54.000 -0.056 0.000 0.898 138 D CB 1.167 41.943 40.800 -0.040 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 -0.329 174.188 174.600 -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 4.938 127.624 122.820 -0.224 0.000 2.454 140 A HA 0.737 5.057 4.320 0.000 0.000 0.302 140 A C 0.737 178.137 177.584 -0.306 0.000 1.079 140 A CA -0.752 51.037 52.037 -0.413 0.000 0.731 140 A CB 0.936 19.358 19.000 -0.964 0.000 1.299 140 A HN 0.640 nan 8.150 nan 0.000 0.413 141 N N -0.588 117.934 118.700 -0.297 0.000 2.331 141 N HA 0.084 4.824 4.740 0.000 0.000 0.180 141 N C -0.182 175.335 175.510 0.011 0.000 1.019 141 N CA 1.869 54.863 53.050 -0.094 0.000 0.881 141 N CB -0.287 38.231 38.487 0.051 0.000 0.972 141 N HN 0.739 nan 8.380 nan 0.000 0.435 142 Y N -3.719 116.532 120.300 -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 -1.515 56.549 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 1.676 117.552 115.700 0.293 0.000 2.422 143 S HA 0.623 5.093 4.470 0.000 0.000 0.298 143 S C -0.652 174.171 174.600 0.372 0.000 1.118 143 S CA -0.427 57.893 58.200 0.200 0.000 1.083 143 S CB -0.324 62.934 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 4.907 4.470 0.000 0.000 0.270 144 S C -0.411 174.280 174.600 0.152 0.000 1.225 144 S CA -1.090 57.321 58.200 0.352 0.000 0.991 144 S CB 0.354 63.798 63.200 0.406 0.000 0.987 144 S HN 0.834 nan 8.310 nan 0.000 0.552 145 N N 1.042 119.789 118.700 0.078 0.000 2.511 145 N HA 0.333 5.073 4.740 0.000 0.000 0.249 145 N C -1.190 174.334 175.510 0.023 0.000 0.971 145 N CA -0.391 52.684 53.050 0.041 0.000 0.938 145 N CB 0.978 39.480 38.487 0.024 0.000 1.131 145 N HN 0.445 nan 8.380 nan 0.000 0.505 146 L N 1.288 122.519 121.223 0.013 0.000 2.334 146 L HA 0.474 4.814 4.340 0.000 0.000 0.277 146 L C 0.077 176.925 176.870 -0.037 0.000 1.075 146 L CA -1.108 53.724 54.840 -0.013 0.000 0.804 146 L CB 1.497 43.541 42.059 -0.024 0.000 1.174 146 L HN 0.155 nan 8.230 nan 0.000 0.438 147 V N 3.555 123.448 119.914 -0.035 0.000 2.370 147 V HA 0.307 4.427 4.120 0.000 0.000 0.283 147 V C 0.283 176.312 176.094 -0.109 0.000 1.023 147 V CA -0.594 61.676 62.300 -0.050 0.000 0.857 147 V CB 1.973 33.823 31.823 0.045 0.000 0.985 147 V HN 0.431 nan 8.190 nan 0.000 0.443 148 V N 4.726 124.446 119.914 -0.323 0.000 2.785 148 V HA 0.383 4.503 4.120 0.000 0.000 0.300 148 V C 0.102 176.079 176.094 -0.195 0.000 1.062 148 V CA -0.358 61.749 62.300 -0.322 0.000 1.029 148 V CB 1.578 32.986 31.823 -0.691 0.000 1.024 148 V HN 0.995 nan 8.190 nan 0.000 0.477 149 Q N 2.841 122.580 119.800 -0.101 0.000 2.616 149 Q HA 0.633 4.973 4.340 0.000 0.000 0.250 149 Q C -0.760 175.229 176.000 -0.018 0.000 0.991 149 Q CA -0.544 55.103 55.803 -0.260 0.000 0.707 149 Q CB 1.228 29.727 28.738 -0.398 0.000 1.247 149 Q HN 0.895 nan 8.270 nan 0.000 0.491 150 A N 4.906 127.811 122.820 0.142 0.000 2.302 150 A HA 0.454 4.774 4.320 0.000 0.000 0.295 150 A C -0.471 177.100 177.584 -0.022 0.000 1.235 150 A CA -0.409 51.728 52.037 0.167 0.000 0.876 150 A CB 0.345 19.614 19.000 0.448 0.000 1.133 150 A HN 0.893 nan 8.150 nan 0.000 0.533 151 M N 3.743 123.322 119.600 -0.035 0.000 2.088 151 M HA 0.269 4.749 4.480 0.000 0.000 0.346 151 M C -1.107 175.127 176.300 -0.110 0.000 1.111 151 M CA -0.651 54.590 55.300 -0.097 0.000 1.017 151 M CB 0.706 33.205 32.600 -0.168 0.000 1.568 151 M HN 0.740 nan 8.290 nan 0.000 0.445 152 Y N 5.831 126.012 120.300 -0.198 0.000 2.531 152 Y HA 0.400 4.950 4.550 0.000 0.000 0.347 152 Y C -1.379 174.417 175.900 -0.173 0.000 1.024 152 Y CA -0.477 57.520 58.100 -0.171 0.000 1.306 152 Y CB 0.351 38.726 38.460 -0.142 0.000 1.149 152 Y HN 0.376 nan 8.280 nan 0.000 0.527 153 V N 10.285 129.873 119.914 -0.544 0.000 2.357 153 V HA 0.324 4.444 4.120 0.000 0.000 0.281 153 V C -2.207 173.537 176.094 -0.584 0.000 1.015 153 V CA -1.813 60.120 62.300 -0.611 0.000 0.827 153 V CB 1.245 32.845 31.823 -0.373 0.000 1.018 153 V HN 0.674 nan 8.190 nan 0.000 0.432 154 P HA 0.281 nan 4.420 nan 0.000 0.274 154 P C -2.690 174.456 177.300 -0.256 0.000 1.246 154 P CA -1.731 61.056 63.100 -0.523 0.000 0.795 154 P CB -0.145 31.220 31.700 -0.558 0.000 1.006 155 P HA 0.096 nan 4.420 nan 0.000 0.266 155 P C 0.793 178.028 177.300 -0.107 0.000 1.215 155 P CA 1.062 64.108 63.100 -0.089 0.000 0.763 155 P CB -0.206 31.465 31.700 -0.048 0.000 0.806 156 G N 1.709 110.449 108.800 -0.100 0.000 2.148 156 G HA2 0.030 3.990 3.960 0.000 0.000 0.203 156 G HA3 0.030 3.990 3.960 0.000 0.000 0.203 156 G C 0.148 174.987 174.900 -0.102 0.000 0.993 156 G CA -0.075 44.970 45.100 -0.091 0.000 0.661 156 G HN 0.852 nan 8.290 nan 0.000 0.518 157 A N 0.050 122.791 122.820 -0.131 0.000 2.330 157 A HA 0.930 5.250 4.320 0.000 0.000 0.329 157 A C -2.366 175.129 177.584 -0.149 0.000 1.135 157 A CA -1.498 50.450 52.037 -0.148 0.000 0.817 157 A CB 1.023 19.897 19.000 -0.210 0.000 1.269 157 A HN 0.152 nan 8.150 nan 0.000 0.469 158 P HA 0.098 nan 4.420 nan 0.000 0.262 158 P C -0.747 176.394 177.300 -0.265 0.000 1.199 158 P CA 0.210 63.217 63.100 -0.155 0.000 0.763 158 P CB -0.109 31.521 31.700 -0.115 0.000 0.790 159 N N 4.654 123.230 118.700 -0.207 0.000 2.475 159 N HA 0.163 4.903 4.740 0.000 0.000 0.267 159 N C -2.166 173.155 175.510 -0.316 0.000 1.169 159 N CA -1.127 51.791 53.050 -0.220 0.000 0.947 159 N CB -0.116 38.314 38.487 -0.096 0.000 1.061 159 N HN 0.332 nan 8.380 nan 0.000 0.466 160 P HA 0.038 nan 4.420 nan 0.000 0.268 160 P C -0.153 176.983 177.300 -0.274 0.000 1.205 160 P CA 0.080 62.796 63.100 -0.640 0.000 0.771 160 P CB 1.173 32.218 31.700 -1.092 0.000 0.858 161 K N 0.639 120.943 120.400 -0.160 0.000 2.325 161 K HA 0.135 4.455 4.320 0.000 0.000 0.203 161 K C 0.586 177.312 176.600 0.211 0.000 1.128 161 K CA 0.500 56.836 56.287 0.082 0.000 0.931 161 K CB 0.489 32.998 32.500 0.015 0.000 1.125 161 K HN 0.493 nan 8.250 nan 0.000 0.487 162 E N -0.495 119.755 120.200 0.084 0.000 2.259 162 E HA 0.097 4.448 4.350 0.000 0.000 0.257 162 E C -0.159 176.697 176.600 0.427 0.000 0.998 162 E CA -0.693 55.789 56.400 0.137 0.000 0.866 162 E CB 0.591 30.179 29.700 -0.186 0.000 1.220 162 E HN 0.274 nan 8.360 nan 0.000 0.415 163 W N 0.816 122.569 121.300 0.755 0.000 3.077 163 W HA 0.087 4.747 4.660 0.000 0.000 0.245 163 W C -0.144 176.334 176.519 -0.068 0.000 1.316 163 W CA 0.516 58.029 57.345 0.281 0.000 1.537 163 W CB 0.160 29.788 29.460 0.280 0.000 1.131 163 W HN 0.395 nan 8.180 nan 0.000 0.695 164 D N 1.040 120.928 120.400 -0.853 0.000 2.760 164 D HA 0.081 4.721 4.640 0.000 0.000 0.314 164 D C -0.598 175.581 176.300 -0.203 0.000 1.464 164 D CA -0.327 53.195 54.000 -0.796 0.000 0.797 164 D CB -0.133 39.801 40.800 -1.442 0.000 1.149 164 D HN -0.267 nan 8.370 nan 0.000 0.455 165 D N -0.673 119.737 120.400 0.016 0.000 2.341 165 D HA -0.155 4.485 4.640 0.000 0.000 0.233 165 D C 1.414 177.655 176.300 -0.099 0.000 1.270 165 D CA 0.410 54.368 54.000 -0.070 0.000 0.883 165 D CB 0.401 41.012 40.800 -0.315 0.000 1.207 165 D HN 0.316 nan 8.370 nan 0.000 0.471 166 Y N -1.620 118.652 120.300 -0.046 0.000 2.352 166 Y HA -0.104 4.446 4.550 0.000 0.000 0.292 166 Y C 2.170 178.017 175.900 -0.088 0.000 1.136 166 Y CA 1.242 59.313 58.100 -0.048 0.000 1.227 166 Y CB -1.572 36.855 38.460 -0.056 0.000 0.991 166 Y HN 0.360 nan 8.280 nan 0.000 0.545 167 T N -2.600 111.287 114.554 -1.113 0.000 2.685 167 T HA -0.332 4.019 4.350 0.000 0.000 0.268 167 T C 1.233 175.595 174.700 -0.563 0.000 1.034 167 T CA 1.786 63.358 62.100 -0.881 0.000 1.149 167 T CB -1.245 66.990 68.868 -1.056 0.000 0.860 167 T HN 0.641 nan 8.240 nan 0.000 0.449 168 W N 2.275 123.405 121.300 -0.285 0.000 2.721 168 W HA 0.175 4.835 4.660 0.000 0.000 0.245 168 W C 2.671 179.153 176.519 -0.062 0.000 1.276 168 W CA -0.003 57.242 57.345 -0.167 0.000 1.342 168 W CB -0.416 28.947 29.460 -0.162 0.000 1.135 168 W HN 0.377 nan 8.180 nan 0.000 0.654 169 Q N 0.450 120.302 119.800 0.087 0.000 2.124 169 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 169 Q C 1.626 177.676 176.000 0.085 0.000 0.977 169 Q CA 1.627 57.489 55.803 0.098 0.000 0.850 169 Q CB -0.531 28.253 28.738 0.076 0.000 0.901 169 Q HN 0.174 nan 8.270 nan 0.000 0.429 170 S N -0.778 114.927 115.700 0.009 0.000 3.524 170 S HA -0.250 4.220 4.470 0.000 0.000 0.377 170 S C 0.610 175.217 174.600 0.012 0.000 0.949 170 S CA 0.266 58.453 58.200 -0.023 0.000 1.264 170 S CB -1.156 62.038 63.200 -0.010 0.000 0.918 170 S HN 0.503 nan 8.310 nan 0.000 0.517 171 A N 1.093 123.917 122.820 0.007 0.000 2.067 171 A HA 0.335 4.655 4.320 0.000 0.000 0.217 171 A C 2.203 179.787 177.584 0.001 0.000 1.156 171 A CA 1.287 53.333 52.037 0.015 0.000 0.683 171 A CB -0.271 18.738 19.000 0.016 0.000 0.808 171 A HN 1.034 nan 8.150 nan 0.000 0.455 172 S N -1.006 114.681 115.700 -0.021 0.000 2.666 172 S HA 0.210 4.680 4.470 0.000 0.000 0.239 172 S C -0.088 174.486 174.600 -0.044 0.000 1.031 172 S CA -0.417 57.766 58.200 -0.028 0.000 1.015 172 S CB -0.070 63.107 63.200 -0.038 0.000 0.981 172 S HN 0.528 nan 8.310 nan 0.000 0.547 173 N N 2.766 121.430 118.700 -0.060 0.000 2.392 173 N HA 0.416 5.156 4.740 0.000 0.000 0.283 173 N C -2.981 172.498 175.510 -0.052 0.000 1.003 173 N CA -1.720 51.273 53.050 -0.094 0.000 0.892 173 N CB 1.489 39.880 38.487 -0.161 0.000 1.193 173 N HN -0.007 nan 8.380 nan 0.000 0.487 174 P HA 0.080 nan 4.420 nan 0.000 0.267 174 P C -0.956 176.298 177.300 -0.076 0.000 1.209 174 P CA -0.081 63.002 63.100 -0.029 0.000 0.763 174 P CB 0.555 32.244 31.700 -0.017 0.000 0.816 175 S N 2.199 117.855 115.700 -0.073 0.000 2.569 175 S HA 0.677 5.147 4.470 0.000 0.000 0.280 175 S C -0.738 173.774 174.600 -0.147 0.000 1.111 175 S CA -0.753 57.357 58.200 -0.149 0.000 0.887 175 S CB 1.415 64.530 63.200 -0.141 0.000 1.095 175 S HN 0.167 nan 8.310 nan 0.000 0.476 176 V N 1.520 121.321 119.914 -0.189 0.000 2.555 176 V HA 0.669 4.789 4.120 0.000 0.000 0.302 176 V C -1.240 174.864 176.094 0.018 0.000 1.038 176 V CA -0.800 61.496 62.300 -0.005 0.000 0.887 176 V CB 0.680 32.538 31.823 0.059 0.000 0.991 176 V HN 0.819 nan 8.190 nan 0.000 0.434 177 F N 5.418 125.514 119.950 0.243 0.000 2.426 177 F HA 0.804 5.331 4.527 0.000 0.000 0.348 177 F C -0.172 175.821 175.800 0.322 0.000 1.124 177 F CA -0.667 57.465 58.000 0.219 0.000 1.008 177 F CB 1.412 40.481 39.000 0.114 0.000 1.139 177 F HN 0.610 nan 8.300 nan 0.000 0.452 178 F N -0.005 120.085 119.950 0.234 0.000 2.675 178 F HA 0.741 5.268 4.527 0.000 0.000 0.324 178 F C -1.168 174.722 175.800 0.150 0.000 1.106 178 F CA -1.819 56.289 58.000 0.179 0.000 0.970 178 F CB 1.193 40.292 39.000 0.164 0.000 1.385 178 F HN 0.090 nan 8.300 nan 0.000 0.489 179 K N 1.423 121.913 120.400 0.150 0.000 2.130 179 K HA 0.530 4.850 4.320 0.000 0.000 0.268 179 K C -0.864 175.740 176.600 0.006 0.000 0.983 179 K CA -1.034 55.262 56.287 0.015 0.000 0.893 179 K CB 2.292 34.844 32.500 0.087 0.000 1.066 179 K HN 0.540 nan 8.250 nan 0.000 0.450 180 V N 2.056 121.929 119.914 -0.068 0.000 2.720 180 V HA -0.019 4.101 4.120 0.000 0.000 0.307 180 V C 1.467 177.604 176.094 0.071 0.000 1.071 180 V CA 1.905 64.201 62.300 -0.007 0.000 1.199 180 V CB 0.271 32.077 31.823 -0.027 0.000 0.900 180 V HN 1.206 nan 8.190 nan 0.000 0.494 181 G N 3.607 112.473 108.800 0.109 0.000 2.279 181 G HA2 -0.180 3.780 3.960 0.000 0.000 0.223 181 G HA3 -0.180 3.780 3.960 0.000 0.000 0.223 181 G C 0.025 174.996 174.900 0.118 0.000 1.015 181 G CA 0.147 45.302 45.100 0.091 0.000 0.621 181 G HN 0.654 nan 8.290 nan 0.000 0.506 182 D N -0.007 120.503 120.400 0.183 0.000 2.506 182 D HA 0.683 5.323 4.640 0.000 0.000 0.272 182 D C 0.137 176.594 176.300 0.263 0.000 1.214 182 D CA 0.363 54.486 54.000 0.204 0.000 1.067 182 D CB 1.059 42.001 40.800 0.236 0.000 1.117 182 D HN 0.089 nan 8.370 nan 0.000 0.578 183 T N -0.768 113.873 114.554 0.145 0.000 2.893 183 T HA 0.525 4.875 4.350 0.000 0.000 0.291 183 T C -0.898 173.672 174.700 -0.216 0.000 1.028 183 T CA -0.558 61.515 62.100 -0.044 0.000 0.995 183 T CB 0.977 69.824 68.868 -0.036 0.000 1.051 183 T HN 0.291 nan 8.240 nan 0.000 0.470 184 S N 2.785 118.187 115.700 -0.497 0.000 2.536 184 S HA 0.856 5.326 4.470 0.000 0.000 0.298 184 S C -0.944 173.585 174.600 -0.118 0.000 1.083 184 S CA -0.841 57.125 58.200 -0.390 0.000 0.995 184 S CB 1.588 64.234 63.200 -0.923 0.000 1.058 184 S HN 0.805 nan 8.310 nan 0.000 0.488 185 R N 2.072 122.603 120.500 0.051 0.000 2.548 185 R HA 0.694 5.034 4.340 0.000 0.000 0.280 185 R C -1.656 174.735 176.300 0.151 0.000 1.061 185 R CA -0.573 55.525 56.100 -0.003 0.000 0.915 185 R CB 0.811 31.096 30.300 -0.026 0.000 1.210 185 R HN 0.794 nan 8.270 nan 0.000 0.442 186 F N 0.363 120.344 119.950 0.051 0.000 2.741 186 F HA 0.746 5.273 4.527 0.000 0.000 0.313 186 F C -1.322 174.525 175.800 0.078 0.000 1.153 186 F CA -0.848 57.183 58.000 0.052 0.000 0.931 186 F CB 1.489 40.513 39.000 0.040 0.000 1.335 186 F HN 0.518 nan 8.300 nan 0.000 0.460 187 S N 0.640 116.475 115.700 0.224 0.000 2.536 187 S HA 0.856 5.326 4.470 0.000 0.000 0.287 187 S C -1.671 173.064 174.600 0.224 0.000 1.101 187 S CA -0.678 57.604 58.200 0.137 0.000 0.950 187 S CB 1.659 64.911 63.200 0.086 0.000 1.056 187 S HN 0.821 nan 8.310 nan 0.000 0.481 188 V N 3.833 123.866 119.914 0.198 0.000 2.459 188 V HA 0.548 4.668 4.120 0.000 0.000 0.295 188 V C -2.114 174.089 176.094 0.181 0.000 1.029 188 V CA -1.964 60.437 62.300 0.167 0.000 0.874 188 V CB 1.270 33.145 31.823 0.086 0.000 0.985 188 V HN 0.832 nan 8.190 nan 0.000 0.438 189 P HA 0.016 nan 4.420 nan 0.000 0.272 189 P C -0.808 176.624 177.300 0.219 0.000 1.254 189 P CA -0.210 63.005 63.100 0.191 0.000 0.795 189 P CB 0.319 32.103 31.700 0.141 0.000 1.022 190 Y N 1.200 121.574 120.300 0.124 0.000 2.544 190 Y HA 0.265 4.815 4.550 0.000 0.000 0.330 190 Y C 0.731 176.633 175.900 0.004 0.000 1.136 190 Y CA -0.104 58.041 58.100 0.076 0.000 1.417 190 Y CB 0.261 38.712 38.460 -0.015 0.000 1.229 190 Y HN 0.135 nan 8.280 nan 0.000 0.532 191 V N 4.592 124.140 119.914 -0.609 0.000 3.078 191 V HA 0.560 4.680 4.120 0.000 0.000 0.344 191 V C 0.668 176.361 176.094 -0.669 0.000 1.409 191 V CA 0.172 62.157 62.300 -0.524 0.000 1.146 191 V CB -0.513 31.225 31.823 -0.141 0.000 1.126 191 V HN 1.004 nan 8.190 nan 0.000 0.513 192 G N 0.049 107.966 108.800 -1.473 0.000 2.614 192 G HA2 0.358 4.318 3.960 0.000 0.000 0.239 192 G HA3 0.358 4.318 3.960 0.000 0.000 0.239 192 G C 0.548 175.168 174.900 -0.467 0.000 1.240 192 G CA -0.258 44.351 45.100 -0.819 0.000 0.842 192 G HN 0.391 nan 8.290 nan 0.000 0.584 193 L N 0.792 121.896 121.223 -0.199 0.000 2.109 193 L HA 0.090 4.430 4.340 0.000 0.000 0.207 193 L C 2.234 179.047 176.870 -0.095 0.000 1.086 193 L CA 1.043 55.807 54.840 -0.127 0.000 0.760 193 L CB -0.473 41.534 42.059 -0.086 0.000 0.910 193 L HN 0.623 nan 8.230 nan 0.000 0.437 194 A N -0.969 121.805 122.820 -0.077 0.000 2.829 194 A HA 0.290 4.610 4.320 0.000 0.000 0.248 194 A C 1.436 179.006 177.584 -0.024 0.000 1.654 194 A CA 0.016 52.015 52.037 -0.064 0.000 0.860 194 A CB 0.289 19.240 19.000 -0.082 0.000 1.696 194 A HN 0.020 nan 8.150 nan 0.000 0.576 195 S N -0.933 114.705 115.700 -0.103 0.000 2.528 195 S HA 0.464 4.934 4.470 0.000 0.000 0.219 195 S C 0.368 174.838 174.600 -0.216 0.000 0.985 195 S CA 0.672 58.785 58.200 -0.146 0.000 0.914 195 S CB -0.083 62.970 63.200 -0.245 0.000 0.776 195 S HN 1.281 nan 8.310 nan 0.000 0.526 196 A N 0.485 123.208 122.820 -0.162 0.000 2.513 196 A HA 0.598 4.918 4.320 0.000 0.000 0.296 196 A C -1.524 176.106 177.584 0.077 0.000 1.052 196 A CA -0.736 51.242 52.037 -0.098 0.000 0.714 196 A CB 0.424 19.317 19.000 -0.180 0.000 1.279 196 A HN 0.129 nan 8.150 nan 0.000 0.397 197 Y N 1.540 121.960 120.300 0.199 0.000 2.805 197 Y HA 0.029 4.579 4.550 0.000 0.000 0.331 197 Y C 0.892 176.905 175.900 0.188 0.000 1.241 197 Y CA 0.919 59.101 58.100 0.136 0.000 1.546 197 Y CB 0.224 38.702 38.460 0.031 0.000 1.248 197 Y HN 0.699 nan 8.280 nan 0.000 0.559 198 N N 1.808 120.708 118.700 0.333 0.000 2.458 198 N HA 0.123 4.863 4.740 0.000 0.000 0.270 198 N C -0.041 175.580 175.510 0.185 0.000 1.102 198 N CA -0.147 53.109 53.050 0.342 0.000 0.967 198 N CB 0.662 39.293 38.487 0.239 0.000 1.078 198 N HN 0.664 nan 8.380 nan 0.000 0.471 199 C N 2.077 121.445 119.300 0.113 0.000 2.495 199 C HA 0.273 4.733 4.460 0.000 0.000 0.275 199 C C 0.004 174.584 174.990 -0.684 0.000 1.392 199 C CA 0.217 59.109 59.018 -0.210 0.000 1.766 199 C CB -1.150 26.569 27.740 -0.035 0.000 1.933 199 C HN 0.599 nan 8.230 nan 0.000 0.519 200 F N -1.843 118.146 119.950 0.064 0.000 2.645 200 F HA 0.508 5.035 4.527 0.000 0.000 0.310 200 F C -0.718 175.155 175.800 0.121 0.000 1.102 200 F CA -1.026 57.006 58.000 0.054 0.000 0.952 200 F CB 1.321 40.326 39.000 0.009 0.000 1.326 200 F HN -0.102 nan 8.300 nan 0.000 0.456 201 Y N 1.853 122.197 120.300 0.073 0.000 2.287 201 Y HA 0.315 4.865 4.550 0.000 0.000 0.325 201 Y C -1.259 174.507 175.900 -0.224 0.000 1.139 201 Y CA -1.749 56.325 58.100 -0.043 0.000 1.167 201 Y CB 1.182 39.598 38.460 -0.074 0.000 1.158 201 Y HN 0.615 nan 8.280 nan 0.000 0.434 202 D N 3.962 124.029 120.400 -0.556 0.000 2.639 202 D HA 0.547 5.187 4.640 0.000 0.000 0.233 202 D C 0.055 175.851 176.300 -0.840 0.000 1.161 202 D CA 0.478 54.125 54.000 -0.588 0.000 1.003 202 D CB -0.133 40.567 40.800 -0.166 0.000 1.034 202 D HN 0.812 nan 8.370 nan 0.000 0.514 203 G N 0.496 108.382 108.800 -1.523 0.000 2.682 203 G HA2 0.511 4.471 3.960 0.000 0.000 0.303 203 G HA3 0.511 4.471 3.960 0.000 0.000 0.303 203 G C -1.687 172.652 174.900 -0.936 0.000 1.341 203 G CA -0.768 43.646 45.100 -1.143 0.000 0.784 203 G HN 0.177 nan 8.290 nan 0.000 0.497 204 Y N -1.022 119.330 120.300 0.087 0.000 2.662 204 Y HA 0.475 5.025 4.550 0.000 0.000 0.335 204 Y C 1.578 177.676 175.900 0.331 0.000 1.066 204 Y CA -0.130 58.111 58.100 0.235 0.000 1.116 204 Y CB 2.272 40.822 38.460 0.149 0.000 1.308 204 Y HN 0.535 nan 8.280 nan 0.000 0.502 205 S N -0.838 115.165 115.700 0.504 0.000 2.501 205 S HA 0.090 4.560 4.470 0.000 0.000 0.220 205 S C -0.066 174.815 174.600 0.468 0.000 0.997 205 S CA 0.813 59.248 58.200 0.391 0.000 0.919 205 S CB -0.482 62.892 63.200 0.289 0.000 0.778 205 S HN 0.828 nan 8.310 nan 0.000 0.523 206 H N -0.844 118.346 119.070 0.199 0.000 2.917 206 H HA 0.352 4.908 4.556 0.000 0.000 0.299 206 H C -2.215 173.179 175.328 0.111 0.000 1.418 206 H CA -1.218 54.908 56.048 0.130 0.000 1.138 206 H CB -0.446 29.363 29.762 0.079 0.000 1.830 206 H HN -0.011 nan 8.280 nan 0.000 0.514 207 D N 1.321 121.704 120.400 -0.028 0.000 2.608 207 D HA 0.119 4.759 4.640 0.000 0.000 0.224 207 D C -0.535 175.583 176.300 -0.304 0.000 1.123 207 D CA 0.335 54.250 54.000 -0.143 0.000 1.030 207 D CB 0.345 41.118 40.800 -0.044 0.000 1.093 207 D HN 0.392 nan 8.370 nan 0.000 0.497 208 D N -0.366 119.702 120.400 -0.552 0.000 2.217 208 D HA 0.363 5.003 4.640 0.000 0.000 0.248 208 D C 0.779 176.888 176.300 -0.318 0.000 1.008 208 D CA -0.813 52.907 54.000 -0.467 0.000 0.914 208 D CB 1.596 41.990 40.800 -0.677 0.000 1.182 208 D HN 0.081 nan 8.370 nan 0.000 0.451 209 A N 2.146 124.847 122.820 -0.199 0.000 2.123 209 A HA 0.040 4.360 4.320 0.000 0.000 0.214 209 A C 1.146 178.643 177.584 -0.146 0.000 1.152 209 A CA 0.701 52.635 52.037 -0.171 0.000 0.728 209 A CB 0.008 18.943 19.000 -0.107 0.000 0.814 209 A HN 0.539 nan 8.150 nan 0.000 0.464 210 E N -0.579 119.556 120.200 -0.108 0.000 2.714 210 E HA 0.088 4.438 4.350 0.000 0.000 0.219 210 E C 0.146 176.749 176.600 0.005 0.000 0.979 210 E CA 0.014 56.390 56.400 -0.041 0.000 1.092 210 E CB 0.130 29.825 29.700 -0.007 0.000 1.049 210 E HN 0.354 nan 8.360 nan 0.000 0.487 211 T N 0.699 115.239 114.554 -0.023 0.000 2.813 211 T HA 0.072 4.422 4.350 0.000 0.000 0.297 211 T C 0.633 175.483 174.700 0.250 0.000 1.036 211 T CA -0.236 61.944 62.100 0.134 0.000 1.044 211 T CB 0.862 69.819 68.868 0.149 0.000 0.993 211 T HN -0.155 nan 8.240 nan 0.000 0.535 212 Q N 0.816 120.787 119.800 0.285 0.000 2.697 212 Q HA 0.268 4.608 4.340 0.000 0.000 0.196 212 Q C -0.984 175.290 176.000 0.456 0.000 1.121 212 Q CA 0.074 56.056 55.803 0.299 0.000 1.151 212 Q CB 0.362 29.226 28.738 0.211 0.000 1.250 212 Q HN 0.778 nan 8.270 nan 0.000 0.658 213 Y N -2.073 118.327 120.300 0.167 0.000 2.588 213 Y HA 0.490 5.040 4.550 0.000 0.000 0.343 213 Y C 0.113 176.016 175.900 0.006 0.000 1.065 213 Y CA 0.673 58.755 58.100 -0.031 0.000 1.038 213 Y CB 1.513 39.953 38.460 -0.033 0.000 1.297 213 Y HN 0.790 nan 8.280 nan 0.000 0.467 214 G N 2.877 111.387 108.800 -0.483 0.000 2.472 214 G HA2 -0.199 3.761 3.960 0.000 0.000 0.205 214 G HA3 -0.199 3.761 3.960 0.000 0.000 0.205 214 G C 0.280 175.197 174.900 0.028 0.000 1.270 214 G CA -0.183 44.758 45.100 -0.265 0.000 0.974 214 G HN 1.162 nan 8.290 nan 0.000 0.542 215 I N -0.840 119.747 120.570 0.027 0.000 2.852 215 I HA 0.103 4.273 4.170 0.000 0.000 0.264 215 I C 2.714 178.810 176.117 -0.034 0.000 1.179 215 I CA 1.852 63.159 61.300 0.012 0.000 1.480 215 I CB -0.887 37.091 38.000 -0.037 0.000 1.111 215 I HN 0.742 nan 8.210 nan 0.000 0.441 216 T N 0.644 115.181 114.554 -0.028 0.000 2.996 216 T HA -0.060 4.290 4.350 0.000 0.000 0.271 216 T C 1.683 176.350 174.700 -0.054 0.000 1.126 216 T CA 1.221 63.279 62.100 -0.070 0.000 1.103 216 T CB -0.428 68.419 68.868 -0.035 0.000 0.870 216 T HN 0.238 nan 8.240 nan 0.000 0.528 217 V N 0.346 120.277 119.914 0.028 0.000 2.379 217 V HA 0.154 4.274 4.120 0.000 0.000 0.243 217 V C 2.469 178.622 176.094 0.099 0.000 1.035 217 V CA 0.852 63.215 62.300 0.107 0.000 1.035 217 V CB -0.364 31.543 31.823 0.140 0.000 0.673 217 V HN 0.446 nan 8.190 nan 0.000 0.457 218 L N -0.017 121.171 121.223 -0.060 0.000 1.861 218 L HA -0.052 4.288 4.340 0.000 0.000 0.236 218 L C 0.703 177.609 176.870 0.060 0.000 1.072 218 L CA 0.871 55.643 54.840 -0.114 0.000 1.324 218 L CB -0.609 41.291 42.059 -0.265 0.000 1.126 218 L HN 0.359 nan 8.230 nan 0.000 0.635 219 N N 0.067 118.767 118.700 -0.000 0.000 2.256 219 N HA -0.078 4.662 4.740 0.000 0.000 0.277 219 N C -1.059 174.441 175.510 -0.016 0.000 1.362 219 N CA 0.267 53.331 53.050 0.023 0.000 0.861 219 N CB -0.090 38.385 38.487 -0.021 0.000 1.136 219 N HN 0.269 nan 8.380 nan 0.000 0.492 220 H N 1.963 120.993 119.070 -0.067 0.000 2.529 220 H HA 0.322 4.878 4.556 0.000 0.000 0.348 220 H C 0.301 175.591 175.328 -0.062 0.000 1.079 220 H CA -0.598 55.406 56.048 -0.074 0.000 1.198 220 H CB 1.177 30.902 29.762 -0.062 0.000 1.521 220 H HN 0.450 nan 8.280 nan 0.000 0.514 221 M N 1.507 121.108 119.600 0.002 0.000 2.249 221 M HA 0.274 4.754 4.480 0.000 0.000 0.318 221 M C 0.589 176.941 176.300 0.087 0.000 0.930 221 M CA 0.684 55.995 55.300 0.017 0.000 1.080 221 M CB 0.510 33.056 32.600 -0.089 0.000 1.797 221 M HN 0.838 nan 8.290 nan 0.000 0.619 222 G N 0.819 109.624 108.800 0.007 0.000 2.707 222 G HA2 -0.142 3.818 3.960 0.000 0.000 0.686 222 G HA3 -0.142 3.818 3.960 0.000 0.000 0.686 222 G C -0.289 174.580 174.900 -0.051 0.000 1.315 222 G CA -0.227 44.869 45.100 -0.008 0.000 0.832 222 G HN 0.245 nan 8.290 nan 0.000 0.573 223 S N -1.259 114.397 115.700 -0.073 0.000 2.502 223 S HA 0.736 5.206 4.470 0.000 0.000 0.251 223 S C 0.513 175.110 174.600 -0.006 0.000 1.254 223 S CA 1.168 59.327 58.200 -0.069 0.000 0.989 223 S CB 0.337 63.505 63.200 -0.053 0.000 1.015 223 S HN 1.729 nan 8.310 nan 0.000 0.529 224 M N 0.542 120.129 119.600 -0.022 0.000 2.528 224 M HA 0.405 4.885 4.480 0.000 0.000 0.173 224 M C -1.670 174.425 176.300 -0.342 0.000 0.930 224 M CA -0.001 55.203 55.300 -0.161 0.000 0.802 224 M CB 0.502 33.045 32.600 -0.095 0.000 2.774 224 M HN 0.482 nan 8.290 nan 0.000 0.391 225 A N 4.346 127.010 122.820 -0.260 0.000 2.309 225 A HA 0.783 5.103 4.320 0.000 0.000 0.290 225 A C -1.328 176.266 177.584 0.016 0.000 1.206 225 A CA -0.080 51.950 52.037 -0.011 0.000 0.850 225 A CB -0.018 18.906 19.000 -0.126 0.000 1.118 225 A HN 0.679 nan 8.150 nan 0.000 0.523 226 F N 1.610 121.849 119.950 0.483 0.000 2.492 226 F HA 0.787 5.314 4.527 0.000 0.000 0.327 226 F C 0.747 176.706 175.800 0.265 0.000 1.079 226 F CA -0.372 57.836 58.000 0.346 0.000 0.967 226 F CB 2.008 41.174 39.000 0.277 0.000 1.169 226 F HN 0.806 nan 8.300 nan 0.000 0.472 227 R N 1.519 122.139 120.500 0.200 0.000 2.716 227 R HA 0.690 5.030 4.340 0.000 0.000 0.271 227 R C -2.176 174.106 176.300 -0.030 0.000 1.028 227 R CA -0.862 55.236 56.100 -0.002 0.000 0.883 227 R CB 1.280 31.249 30.300 -0.551 0.000 1.250 227 R HN 0.632 nan 8.270 nan 0.000 0.465 228 I N 2.258 122.814 120.570 -0.023 0.000 2.428 228 I HA 0.176 4.346 4.170 0.000 0.000 0.296 228 I C 0.913 177.055 176.117 0.041 0.000 0.985 228 I CA -0.823 60.454 61.300 -0.038 0.000 1.260 228 I CB 2.091 40.038 38.000 -0.088 0.000 1.389 228 I HN 0.507 nan 8.210 nan 0.000 0.484 229 V N 4.158 124.115 119.914 0.071 0.000 2.878 229 V HA -0.073 4.047 4.120 0.000 0.000 0.250 229 V C 0.688 176.902 176.094 0.200 0.000 1.075 229 V CA 0.659 63.070 62.300 0.184 0.000 1.096 229 V CB -0.813 31.122 31.823 0.187 0.000 0.724 229 V HN 0.724 nan 8.190 nan 0.000 0.467 230 N N 1.279 120.017 118.700 0.063 0.000 2.441 230 N HA 0.061 4.801 4.740 0.000 0.000 0.251 230 N C 0.280 175.763 175.510 -0.045 0.000 1.242 230 N CA 0.152 53.212 53.050 0.016 0.000 0.898 230 N CB 0.308 38.778 38.487 -0.028 0.000 1.100 230 N HN 0.332 nan 8.380 nan 0.000 0.443 231 E N 0.545 120.739 120.200 -0.011 0.000 2.405 231 E HA 0.027 4.377 4.350 0.000 0.000 0.253 231 E C -0.118 176.382 176.600 -0.167 0.000 1.257 231 E CA -0.230 56.129 56.400 -0.069 0.000 0.960 231 E CB 0.156 29.832 29.700 -0.040 0.000 1.077 231 E HN 0.718 nan 8.360 nan 0.000 0.512 232 H N -1.274 117.697 119.070 -0.166 0.000 2.525 232 H HA 0.287 4.843 4.556 0.000 0.000 0.339 232 H C -0.396 174.847 175.328 -0.142 0.000 1.109 232 H CA -0.591 55.346 56.048 -0.186 0.000 1.352 232 H CB 0.703 30.344 29.762 -0.201 0.000 1.461 232 H HN 0.106 nan 8.280 nan 0.000 0.533 233 D N 1.575 121.872 120.400 -0.170 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 -0.135 0.000 1.214 233 D CA -0.534 53.343 54.000 -0.204 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 -0.257 119.841 120.200 -0.171 0.000 2.106 234 E HA -0.126 4.224 4.350 0.000 0.000 0.192 234 E C 0.607 177.120 176.600 -0.144 0.000 0.984 234 E CA 0.758 57.109 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 -0.402 118.601 119.070 -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 -0.093 0.000 1.457 235 H CA -0.677 55.300 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 -0.148 nan 8.280 nan 0.000 0.691 236 K N 0.004 120.471 120.400 0.111 0.000 2.156 236 K HA 0.345 4.665 4.320 0.000 0.000 0.250 236 K C -1.173 175.494 176.600 0.113 0.000 0.955 236 K CA -0.570 55.732 56.287 0.025 0.000 0.855 236 K CB 1.489 33.980 32.500 -0.015 0.000 1.101 236 K HN 0.694 nan 8.250 nan 0.000 0.434 237 T N 3.235 117.815 114.554 0.043 0.000 2.928 237 T HA 0.347 4.697 4.350 0.000 0.000 0.296 237 T C -1.232 173.462 174.700 -0.011 0.000 1.000 237 T CA -0.686 61.444 62.100 0.049 0.000 0.989 237 T CB 0.904 69.815 68.868 0.072 0.000 1.005 237 T HN 0.279 nan 8.240 nan 0.000 0.442 238 L N 3.600 124.813 121.223 -0.017 0.000 2.275 238 L HA 0.599 4.939 4.340 0.000 0.000 0.288 238 L C -0.332 176.519 176.870 -0.032 0.000 1.046 238 L CA -0.314 54.507 54.840 -0.032 0.000 0.805 238 L CB 1.413 43.451 42.059 -0.035 0.000 1.193 238 L HN 0.420 nan 8.230 nan 0.000 0.426 239 V N 3.792 123.682 119.914 -0.039 0.000 2.448 239 V HA 0.486 4.606 4.120 0.000 0.000 0.295 239 V C -0.196 175.863 176.094 -0.058 0.000 1.025 239 V CA -0.923 61.353 62.300 -0.041 0.000 0.859 239 V CB 1.891 33.690 31.823 -0.041 0.000 0.988 239 V HN 0.678 nan 8.190 nan 0.000 0.431 240 K N 5.220 125.583 120.400 -0.062 0.000 2.323 240 K HA 0.653 4.973 4.320 0.000 0.000 0.259 240 K C -1.208 175.322 176.600 -0.116 0.000 0.947 240 K CA -0.471 55.757 56.287 -0.098 0.000 0.819 240 K CB 1.339 33.787 32.500 -0.087 0.000 1.109 240 K HN 0.630 nan 8.250 nan 0.000 0.429 241 I N 4.522 124.967 120.570 -0.207 0.000 2.336 241 I HA 0.341 4.511 4.170 0.000 0.000 0.292 241 I C -0.046 175.889 176.117 -0.303 0.000 0.991 241 I CA -0.740 60.403 61.300 -0.263 0.000 1.227 241 I CB 1.467 39.151 38.000 -0.528 0.000 1.366 241 I HN 0.497 nan 8.210 nan 0.000 0.466 242 R N 5.186 125.575 120.500 -0.185 0.000 2.360 242 R HA 0.546 4.886 4.340 0.000 0.000 0.318 242 R C -1.221 174.921 176.300 -0.263 0.000 0.950 242 R CA -0.677 55.259 56.100 -0.274 0.000 0.837 242 R CB 2.107 32.316 30.300 -0.152 0.000 1.165 242 R HN 0.336 nan 8.270 nan 0.000 0.458 243 V N 4.953 124.631 119.914 -0.393 0.000 2.383 243 V HA 0.285 4.405 4.120 0.000 0.000 0.275 243 V C -0.675 175.166 176.094 -0.422 0.000 1.036 243 V CA -0.534 61.642 62.300 -0.207 0.000 0.889 243 V CB 0.623 32.342 31.823 -0.172 0.000 0.985 243 V HN 0.572 nan 8.190 nan 0.000 0.459 244 Y N 3.513 123.758 120.300 -0.091 0.000 2.387 244 Y HA 0.554 5.104 4.550 0.000 0.000 0.336 244 Y C 0.300 175.991 175.900 -0.350 0.000 1.067 244 Y CA -0.549 57.450 58.100 -0.170 0.000 1.114 244 Y CB 1.327 39.698 38.460 -0.149 0.000 1.208 244 Y HN 0.644 nan 8.280 nan 0.000 0.458 245 H N 3.805 122.653 119.070 -0.371 0.000 2.589 245 H HA 0.520 5.077 4.556 0.000 0.000 0.351 245 H C -1.488 173.618 175.328 -0.370 0.000 1.074 245 H CA -0.992 54.665 56.048 -0.652 0.000 1.203 245 H CB 1.565 30.916 29.762 -0.686 0.000 1.558 245 H HN 0.825 nan 8.280 nan 0.000 0.522 246 R N 3.583 123.542 120.500 -0.903 0.000 2.439 246 R HA 0.586 4.926 4.340 0.000 0.000 0.310 246 R C -1.116 174.684 176.300 -0.833 0.000 0.955 246 R CA -0.725 54.990 56.100 -0.641 0.000 0.853 246 R CB 1.217 31.292 30.300 -0.375 0.000 1.171 246 R HN 0.677 nan 8.270 nan 0.000 0.449 247 A N 4.764 127.176 122.820 -0.680 0.000 2.409 247 A HA 0.327 4.647 4.320 0.000 0.000 0.262 247 A C -0.666 176.708 177.584 -0.350 0.000 1.113 247 A CA -0.317 51.360 52.037 -0.600 0.000 0.790 247 A CB 0.315 18.784 19.000 -0.885 0.000 1.046 247 A HN 0.793 nan 8.150 nan 0.000 0.496 248 K N 1.460 121.698 120.400 -0.269 0.000 2.422 248 K HA 0.610 4.930 4.320 0.000 0.000 0.251 248 K C -0.907 175.462 176.600 -0.386 0.000 0.933 248 K CA -0.913 55.124 56.287 -0.418 0.000 0.798 248 K CB 1.129 33.274 32.500 -0.591 0.000 1.238 248 K HN 0.848 nan 8.250 nan 0.000 0.428 249 H N -0.976 118.123 119.070 0.048 0.000 2.960 249 H HA -0.112 4.444 4.556 0.000 0.000 0.325 249 H C -0.726 174.649 175.328 0.077 0.000 1.301 249 H CA -0.122 55.958 56.048 0.053 0.000 1.190 249 H CB -1.654 28.148 29.762 0.067 0.000 1.462 249 H HN 0.317 nan 8.280 nan 0.000 0.442 250 V N 0.800 120.792 119.914 0.131 0.000 2.686 250 V HA 0.177 4.297 4.120 0.000 0.000 0.295 250 V C 0.777 176.854 176.094 -0.029 0.000 1.055 250 V CA 0.314 62.681 62.300 0.113 0.000 1.050 250 V CB 1.701 33.543 31.823 0.032 0.000 0.984 250 V HN 0.452 nan 8.190 nan 0.000 0.482 251 E N 2.130 122.273 120.200 -0.095 0.000 2.278 251 E HA 0.702 5.052 4.350 0.000 0.000 0.272 251 E C -1.030 175.159 176.600 -0.686 0.000 0.890 251 E CA -0.492 55.631 56.400 -0.462 0.000 0.770 251 E CB 1.894 31.329 29.700 -0.441 0.000 1.212 251 E HN 0.881 nan 8.360 nan 0.000 0.415 252 A N 4.519 126.810 122.820 -0.882 0.000 2.371 252 A HA 0.696 5.016 4.320 0.000 0.000 0.311 252 A C -1.512 175.736 177.584 -0.561 0.000 1.068 252 A CA -0.648 50.993 52.037 -0.660 0.000 0.744 252 A CB 1.050 19.344 19.000 -1.177 0.000 1.239 252 A HN 0.566 nan 8.150 nan 0.000 0.435 253 W N 1.773 123.148 121.300 0.124 0.000 2.781 253 W HA 0.486 5.146 4.660 0.000 0.000 0.345 253 W C -0.293 176.384 176.519 0.263 0.000 1.085 253 W CA -0.785 56.680 57.345 0.201 0.000 1.198 253 W CB 1.143 30.766 29.460 0.272 0.000 1.423 253 W HN 0.588 nan 8.180 nan 0.000 0.532 254 I N 1.658 122.490 120.570 0.436 0.000 7.874 254 I HA -0.216 3.954 4.170 0.000 0.000 0.126 254 I C -2.197 174.072 176.117 0.253 0.000 1.833 254 I CA -0.292 61.183 61.300 0.291 0.000 2.070 254 I CB -1.855 36.281 38.000 0.227 0.000 3.702 254 I HN -0.039 nan 8.210 nan 0.000 0.179 255 P HA 0.293 nan 4.420 nan 0.000 0.269 255 P C -0.159 177.150 177.300 0.015 0.000 1.215 255 P CA 0.190 63.365 63.100 0.126 0.000 0.780 255 P CB 0.834 32.595 31.700 0.101 0.000 0.898 256 R N 0.773 121.234 120.500 -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 -0.101 0.000 1.086 256 R CA -1.340 54.700 56.100 -0.100 0.000 0.978 256 R CB 0.708 30.903 30.300 -0.174 0.000 1.215 256 R HN 0.372 nan 8.270 nan 0.000 0.480 257 A N 1.866 124.628 122.820 -0.097 0.000 2.511 257 A HA 0.333 4.653 4.320 0.000 0.000 0.242 257 A C -1.890 175.652 177.584 -0.069 0.000 1.069 257 A CA -0.891 51.099 52.037 -0.078 0.000 0.763 257 A CB -0.655 18.298 19.000 -0.079 0.000 1.001 257 A HN 0.476 nan 8.150 nan 0.000 0.498 258 P HA 0.203 nan 4.420 nan 0.000 0.272 258 P C -0.123 177.161 177.300 -0.027 0.000 1.230 258 P CA -0.474 62.610 63.100 -0.027 0.000 0.788 258 P CB 0.396 32.083 31.700 -0.022 0.000 0.949 259 R N 0.933 121.432 120.500 -0.002 0.000 2.449 259 R HA 0.258 4.598 4.340 0.000 0.000 0.296 259 R C 0.820 177.053 176.300 -0.112 0.000 1.047 259 R CA 0.184 56.247 56.100 -0.061 0.000 1.018 259 R CB 0.132 30.359 30.300 -0.121 0.000 0.962 259 R HN 0.584 nan 8.270 nan 0.000 0.428 260 A N 5.907 128.637 122.820 -0.151 0.000 1.938 260 A HA 0.204 4.524 4.320 0.000 0.000 0.207 260 A C 0.570 178.044 177.584 -0.184 0.000 1.292 260 A CA 0.101 52.050 52.037 -0.147 0.000 0.700 260 A CB 0.079 18.992 19.000 -0.144 0.000 0.947 260 A HN 0.558 nan 8.150 nan 0.000 0.476 261 L N 0.821 121.893 121.223 -0.251 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 -0.243 0.000 1.136 261 L CA -2.218 52.485 54.840 -0.229 0.000 0.804 261 L CB 0.141 42.008 42.059 -0.321 0.000 1.181 261 L HN 0.132 nan 8.230 nan 0.000 0.469 262 P HA 0.090 nan 4.420 nan 0.000 0.274 262 P C -1.378 175.853 177.300 -0.116 0.000 1.246 262 P CA -0.088 62.946 63.100 -0.111 0.000 0.795 262 P CB 0.390 32.093 31.700 0.005 0.000 1.006 263 Y N -0.462 119.885 120.300 0.079 0.000 2.376 263 Y HA 0.301 4.851 4.550 0.000 0.000 0.325 263 Y C 1.932 177.879 175.900 0.078 0.000 1.199 263 Y CA 0.323 58.475 58.100 0.087 0.000 1.206 263 Y CB 1.191 39.690 38.460 0.066 0.000 1.229 263 Y HN 0.415 nan 8.280 nan 0.000 0.480 264 T N -3.687 111.026 114.554 0.265 0.000 3.010 264 T HA 0.260 4.610 4.350 0.000 0.000 0.252 264 T C 0.173 174.952 174.700 0.132 0.000 0.963 264 T CA 0.192 62.388 62.100 0.160 0.000 0.952 264 T CB 0.193 69.131 68.868 0.117 0.000 1.182 264 T HN 0.387 nan 8.240 nan 0.000 0.495 265 S N -0.061 115.724 115.700 0.141 0.000 2.572 265 S HA 0.554 5.024 4.470 0.000 0.000 0.274 265 S C -0.788 173.848 174.600 0.060 0.000 1.150 265 S CA -0.813 57.440 58.200 0.089 0.000 0.944 265 S CB 0.922 64.177 63.200 0.090 0.000 1.071 265 S HN 0.407 nan 8.310 nan 0.000 0.479 266 I N 4.577 125.157 120.570 0.016 0.000 3.289 266 I HA 0.095 4.265 4.170 0.000 0.000 0.295 266 I C 1.479 177.581 176.117 -0.025 0.000 1.170 266 I CA 1.884 63.166 61.300 -0.030 0.000 1.643 266 I CB -0.390 37.597 38.000 -0.021 0.000 1.567 266 I HN 1.062 nan 8.210 nan 0.000 0.760 267 G N 4.398 113.183 108.800 -0.026 0.000 2.192 267 G HA2 -0.164 3.796 3.960 0.000 0.000 0.193 267 G HA3 -0.164 3.796 3.960 0.000 0.000 0.193 267 G C 0.115 175.043 174.900 0.046 0.000 0.999 267 G CA -0.597 44.490 45.100 -0.021 0.000 0.659 267 G HN 0.488 nan 8.290 nan 0.000 0.503 268 R N 0.191 120.750 120.500 0.097 0.000 2.854 268 R HA 0.727 5.067 4.340 0.000 0.000 0.271 268 R C 0.977 177.407 176.300 0.216 0.000 0.996 268 R CA -0.108 56.092 56.100 0.166 0.000 0.961 268 R CB 0.388 30.789 30.300 0.167 0.000 1.182 268 R HN 0.420 nan 8.270 nan 0.000 0.479 269 T N -2.529 112.181 114.554 0.259 0.000 3.113 269 T HA 0.000 4.350 4.350 0.000 0.000 0.256 269 T C 0.308 175.174 174.700 0.276 0.000 1.131 269 T CA -0.261 62.020 62.100 0.302 0.000 1.074 269 T CB -0.313 68.747 68.868 0.319 0.000 0.944 269 T HN 0.462 nan 8.240 nan 0.000 0.516 270 N N 3.123 121.945 118.700 0.204 0.000 2.293 270 N HA 0.082 4.822 4.740 0.000 0.000 0.253 270 N C -0.482 175.144 175.510 0.192 0.000 1.248 270 N CA 0.241 53.363 53.050 0.120 0.000 0.845 270 N CB -0.005 38.513 38.487 0.051 0.000 1.073 270 N HN 0.686 nan 8.380 nan 0.000 0.464 271 Y N -0.834 119.494 120.300 0.046 0.000 2.549 271 Y HA 0.702 5.252 4.550 0.000 0.000 0.339 271 Y C -2.524 173.389 175.900 0.022 0.000 1.053 271 Y CA -2.950 55.160 58.100 0.018 0.000 1.105 271 Y CB 0.084 38.535 38.460 -0.014 0.000 1.258 271 Y HN 0.357 nan 8.280 nan 0.000 0.478 272 P HA 0.158 nan 4.420 nan 0.000 0.275 272 P C -1.227 176.117 177.300 0.074 0.000 1.228 272 P CA -0.493 62.655 63.100 0.081 0.000 0.786 272 P CB 1.359 33.114 31.700 0.091 0.000 0.927 273 K N 1.849 122.257 120.400 0.014 0.000 2.202 273 K HA 0.128 4.448 4.320 0.000 0.000 0.264 273 K C 0.351 176.977 176.600 0.044 0.000 1.010 273 K CA -0.529 55.768 56.287 0.016 0.000 0.940 273 K CB 0.052 32.546 32.500 -0.009 0.000 0.983 273 K HN 0.471 nan 8.250 nan 0.000 0.475 274 N N 0.701 119.431 118.700 0.049 0.000 2.607 274 N HA -0.188 4.552 4.740 0.000 0.000 0.285 274 N C -0.486 175.056 175.510 0.053 0.000 1.151 274 N CA 0.821 53.897 53.050 0.044 0.000 0.749 274 N CB -1.074 37.430 38.487 0.028 0.000 0.923 274 N HN 0.700 nan 8.380 nan 0.000 0.552 275 T N -0.097 114.500 114.554 0.072 0.000 2.893 275 T HA 0.380 4.730 4.350 0.000 0.000 0.279 275 T C 0.125 174.846 174.700 0.035 0.000 0.991 275 T CA -0.437 61.702 62.100 0.066 0.000 0.950 275 T CB 1.571 70.508 68.868 0.114 0.000 1.223 275 T HN 0.307 nan 8.240 nan 0.000 0.585 276 E N 0.895 121.105 120.200 0.016 0.000 2.249 276 E HA 0.432 4.783 4.350 0.000 0.000 0.263 276 E C -2.446 174.149 176.600 -0.008 0.000 0.950 276 E CA -2.164 54.239 56.400 0.005 0.000 0.827 276 E CB 1.132 30.834 29.700 0.002 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 0.192 177.476 177.300 -0.027 0.000 1.182 277 P CA 0.159 63.248 63.100 -0.019 0.000 0.761 277 P CB 0.581 32.273 31.700 -0.013 0.000 0.795 278 V N 4.031 123.921 119.914 -0.041 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 -0.037 0.000 1.159 278 V CA 0.428 62.700 62.300 -0.046 0.000 1.125 278 V CB -0.341 31.439 31.823 -0.072 0.000 0.774 278 V HN 0.336 nan 8.190 nan 0.000 0.464 279 I N 2.060 122.610 120.570 -0.033 0.000 2.325 279 I HA 0.262 4.432 4.170 0.000 0.000 0.291 279 I C 0.417 176.522 176.117 -0.019 0.000 1.019 279 I CA -0.232 61.052 61.300 -0.027 0.000 1.302 279 I CB 0.905 38.889 38.000 -0.027 0.000 1.401 279 I HN 0.055 nan 8.210 nan 0.000 0.485 280 K N 6.346 126.737 120.400 -0.016 0.000 2.453 280 K HA -0.011 4.309 4.320 0.000 0.000 0.280 280 K C 0.175 176.768 176.600 -0.011 0.000 1.045 280 K CA 0.212 56.493 56.287 -0.011 0.000 1.059 280 K CB 0.430 32.925 32.500 -0.008 0.000 0.901 280 K HN 0.449 nan 8.250 nan 0.000 0.475 281 K N 3.966 124.359 120.400 -0.010 0.000 2.350 281 K HA 0.047 4.367 4.320 0.000 0.000 0.279 281 K C -0.104 176.489 176.600 -0.010 0.000 1.027 281 K CA -0.364 55.917 56.287 -0.011 0.000 0.969 281 K CB 0.653 33.147 32.500 -0.010 0.000 0.954 281 K HN 0.422 nan 8.250 nan 0.000 0.474 282 R N 2.891 123.383 120.500 -0.013 0.000 2.679 282 R HA -0.042 4.298 4.340 0.000 0.000 0.268 282 R C 0.179 176.471 176.300 -0.013 0.000 1.044 282 R CA 0.343 56.434 56.100 -0.014 0.000 1.105 282 R CB 0.470 30.757 30.300 -0.022 0.000 0.989 282 R HN 0.526 nan 8.270 nan 0.000 0.447 283 K N 2.234 122.628 120.400 -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 -0.009 0.000 1.036 283 K CB 0.069 32.567 32.500 -0.004 0.000 1.654 283 K HN 0.863 nan 8.250 nan 0.000 0.405 284 G N 2.061 110.849 108.800 -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 -1.313 173.564 174.900 -0.038 0.000 1.294 284 G CA -0.975 44.107 45.100 -0.029 0.000 0.962 284 G HN 0.445 nan 8.290 nan 0.000 0.508 285 D N -0.866 119.503 120.400 -0.051 0.000 2.335 285 D HA 0.156 4.796 4.640 0.000 0.000 0.236 285 D C 1.841 178.100 176.300 -0.069 0.000 1.297 285 D CA -0.051 53.913 54.000 -0.060 0.000 0.906 285 D CB 0.866 41.611 40.800 -0.092 0.000 1.164 285 D HN 0.342 nan 8.370 nan 0.000 0.469 286 I N 0.526 121.057 120.570 -0.064 0.000 2.394 286 I HA -0.250 3.920 4.170 0.000 0.000 0.251 286 I C 1.635 177.687 176.117 -0.109 0.000 1.136 286 I CA 1.201 62.461 61.300 -0.067 0.000 1.425 286 I CB 0.175 38.145 38.000 -0.051 0.000 1.079 286 I HN 0.222 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 4.355 4.320 0.000 0.000 0.197 287 K C 0.857 177.241 176.600 -0.359 0.000 1.041 287 K CA 0.047 56.207 56.287 -0.212 0.000 0.970 287 K CB -0.100 32.299 32.500 -0.167 0.000 0.773 287 K HN 0.153 nan 8.250 nan 0.000 0.479 288 S N 0.433 115.976 115.700 -0.261 0.000 2.566 288 S HA 0.065 4.535 4.470 0.000 0.000 0.280 288 S C -0.134 174.270 174.600 -0.326 0.000 1.343 288 S CA -0.224 57.818 58.200 -0.264 0.000 1.036 288 S CB 0.170 63.305 63.200 -0.109 0.000 0.866 288 S HN 0.062 nan 8.310 nan 0.000 0.526 289 Y N 0.000 120.296 120.300 -0.006 0.000 2.660 289 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 289 Y CA 0.000 58.096 58.100 -0.007 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