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 1rmu_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 YNYFYDGYSH 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 0.000 174.804 174.700 0.174 0.000 1.109 17 T CA 0.000 62.136 62.100 0.060 0.000 1.349 17 T CB 0.000 68.891 68.868 0.039 0.000 0.612 18 V N 1.610 121.618 119.914 0.156 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 0.104 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 4.240 127.037 122.820 -0.039 0.000 2.030 19 A HA 0.423 4.743 4.320 0.000 0.000 0.215 19 A C 1.226 178.777 177.584 -0.055 0.000 1.164 19 A CA 0.872 52.889 52.037 -0.034 0.000 0.697 19 A CB -0.325 18.657 19.000 -0.031 0.000 0.827 19 A HN 1.798 nan 8.150 nan 0.000 0.457 20 S N -0.567 115.075 115.700 -0.097 0.000 2.533 20 S HA 0.622 5.092 4.470 0.000 0.000 0.271 20 S C -0.419 174.115 174.600 -0.110 0.000 1.143 20 S CA -0.573 57.576 58.200 -0.084 0.000 0.891 20 S CB 0.968 64.121 63.200 -0.078 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 -0.073 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 -0.062 0.000 1.026 21 I CA -0.751 60.507 61.300 -0.069 0.000 1.096 21 I CB 1.540 39.518 38.000 -0.037 0.000 1.348 21 I HN 0.618 nan 8.210 nan 0.000 0.543 22 S N 1.538 117.207 115.700 -0.052 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 -0.032 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 57.938 58.200 -0.014 0.000 0.887 23 S CB 1.451 64.642 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 -0.005 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 0.017 0.000 0.875 26 K N 0.789 121.206 120.400 0.028 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 55.732 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 55.620 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 71.114 68.868 0.055 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 0.056 0.000 2.247 29 Q HA 0.289 4.629 4.340 0.000 0.000 0.211 29 Q C 0.088 176.104 176.000 0.027 0.000 0.861 29 Q CA 0.303 56.130 55.803 0.040 0.000 0.949 29 Q CB 0.335 29.088 28.738 0.025 0.000 1.115 29 Q HN 0.427 nan 8.270 nan 0.000 0.507 30 K N 0.566 120.982 120.400 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 0.016 0.000 1.037 30 K CA -0.376 55.921 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 6.605 126.526 119.914 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 1.163 178.463 177.300 0.001 0.000 1.158 32 P CA 0.875 63.976 63.100 0.003 0.000 0.769 32 P CB 0.318 32.020 31.700 0.002 0.000 0.807 33 I N -4.522 116.048 120.570 -0.000 0.000 3.793 33 I HA 0.208 4.379 4.170 0.000 0.000 0.315 33 I C 0.486 176.602 176.117 -0.001 0.000 1.275 33 I CA -0.092 61.207 61.300 -0.002 0.000 1.214 33 I CB -0.244 37.754 38.000 -0.004 0.000 1.018 33 I HN -0.263 nan 8.210 nan 0.000 0.439 34 L N 1.824 123.047 121.223 -0.000 0.000 2.257 34 L HA 0.459 4.799 4.340 0.000 0.000 0.290 34 L C 0.170 177.040 176.870 0.001 0.000 1.044 34 L CA -0.029 54.811 54.840 0.000 0.000 0.810 34 L CB 1.500 43.559 42.059 0.001 0.000 1.193 34 L HN 0.204 nan 8.230 nan 0.000 0.425 35 T N 2.117 116.672 114.554 0.001 0.000 2.693 35 T HA 0.775 5.125 4.350 0.000 0.000 0.278 35 T C -1.299 173.402 174.700 0.002 0.000 0.994 35 T CA -0.347 61.754 62.100 0.002 0.000 1.033 35 T CB 1.837 70.706 68.868 0.001 0.000 1.342 35 T HN 0.523 nan 8.240 nan 0.000 0.538 36 A N 2.252 125.073 122.820 0.002 0.000 2.586 36 A HA 0.489 4.809 4.320 0.000 0.000 0.320 36 A C 0.417 178.002 177.584 0.002 0.000 1.281 36 A CA -0.564 51.474 52.037 0.002 0.000 0.775 36 A CB -0.086 18.916 19.000 0.003 0.000 1.122 36 A HN 0.719 nan 8.150 nan 0.000 0.470 37 N N 1.223 119.924 118.700 0.001 0.000 2.585 37 N HA -0.112 4.628 4.740 0.000 0.000 0.188 37 N C 1.195 176.706 175.510 0.002 0.000 1.102 37 N CA 0.968 54.018 53.050 0.001 0.000 0.920 37 N CB 0.242 38.729 38.487 -0.000 0.000 0.963 37 N HN 0.712 nan 8.380 nan 0.000 0.447 38 E N -0.769 119.432 120.200 0.002 0.000 2.338 38 E HA -0.091 4.259 4.350 0.000 0.000 0.197 38 E C 1.688 178.290 176.600 0.004 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 1.671 176.375 174.700 0.006 0.000 1.093 39 T CA 1.061 63.164 62.100 0.005 0.000 1.129 39 T CB -0.101 68.770 68.868 0.006 0.000 0.899 39 T HN 0.334 nan 8.240 nan 0.000 0.491 40 G N 0.933 109.736 108.800 0.005 0.000 2.176 40 G HA2 0.054 4.014 3.960 0.000 0.000 0.232 40 G HA3 0.054 4.014 3.960 0.000 0.000 0.232 40 G C 0.211 175.115 174.900 0.007 0.000 0.986 40 G CA -0.094 45.010 45.100 0.006 0.000 0.643 40 G HN 1.142 nan 8.290 nan 0.000 0.522 41 A N -0.140 122.684 122.820 0.006 0.000 2.279 41 A HA 0.804 5.124 4.320 0.000 0.000 0.303 41 A C 0.392 177.979 177.584 0.005 0.000 1.108 41 A CA 0.589 52.630 52.037 0.007 0.000 0.830 41 A CB 0.848 19.852 19.000 0.007 0.000 1.106 41 A HN 0.724 nan 8.150 nan 0.000 0.493 42 T N 2.643 117.200 114.554 0.005 0.000 2.947 42 T HA 0.350 4.700 4.350 0.000 0.000 0.337 42 T C -0.024 174.678 174.700 0.003 0.000 1.139 42 T CA -0.075 62.027 62.100 0.003 0.000 0.992 42 T CB -0.079 68.790 68.868 0.002 0.000 1.043 42 T HN 0.568 nan 8.240 nan 0.000 0.498 43 M N 5.840 125.442 119.600 0.003 0.000 2.260 43 M HA 0.150 4.630 4.480 0.000 0.000 0.348 43 M C -1.544 174.757 176.300 0.002 0.000 1.342 43 M CA -1.653 53.649 55.300 0.003 0.000 1.040 43 M CB 0.408 33.009 32.600 0.002 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 -0.937 176.363 177.300 -0.000 0.000 1.756 44 P CA -0.024 63.077 63.100 0.002 0.000 0.990 44 P CB -0.569 31.133 31.700 0.004 0.000 1.973 45 V N 2.969 122.882 119.914 -0.002 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 -0.006 0.000 1.055 45 V CA -0.170 62.128 62.300 -0.004 0.000 1.023 45 V CB 1.156 32.977 31.823 -0.004 0.000 0.992 45 V HN 0.249 nan 8.190 nan 0.000 0.480 46 L N 4.784 126.002 121.223 -0.008 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 -0.014 0.000 1.012 46 L CA -1.783 53.050 54.840 -0.011 0.000 0.820 46 L CB 1.834 43.886 42.059 -0.011 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 -0.019 0.000 1.151 47 P CA 1.344 64.432 63.100 -0.019 0.000 0.849 47 P CB 0.127 31.812 31.700 -0.024 0.000 0.787 48 S N -2.150 113.539 115.700 -0.019 0.000 2.786 48 S HA 0.005 4.475 4.470 0.000 0.000 0.223 48 S C 0.981 175.574 174.600 -0.012 0.000 0.956 48 S CA 0.348 58.537 58.200 -0.018 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 -0.011 0.000 2.423 49 D HA 0.117 4.757 4.640 0.000 0.000 0.208 49 D C 1.429 177.724 176.300 -0.008 0.000 1.068 49 D CA 0.874 54.870 54.000 -0.007 0.000 0.860 49 D CB 0.704 41.501 40.800 -0.006 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 -0.011 0.000 2.744 50 S HA 0.211 4.681 4.470 0.000 0.000 0.265 50 S C 0.578 175.169 174.600 -0.014 0.000 1.065 50 S CA -0.569 57.624 58.200 -0.012 0.000 1.191 50 S CB 0.265 63.458 63.200 -0.012 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 -0.016 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 -0.016 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 -0.911 175.333 176.300 -0.093 0.000 0.996 54 R CA -0.820 55.246 56.100 -0.057 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 -0.187 174.328 174.700 -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 0.194 114.492 114.554 -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 -0.562 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 -0.133 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 -0.069 0.000 2.453 57 Y HA 0.537 5.087 4.550 0.000 0.000 0.326 57 Y C 1.856 177.569 175.900 -0.312 0.000 1.186 57 Y CA -1.737 56.209 58.100 -0.257 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 0.253 119.806 119.600 -0.078 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 0.093 0.000 1.071 58 M CA 1.318 56.631 55.300 0.023 0.000 1.140 58 M CB -0.531 32.116 32.600 0.077 0.000 1.369 58 M HN 0.834 nan 8.290 nan 0.000 0.423 59 H N -1.873 117.303 119.070 0.177 0.000 2.861 59 H HA -0.196 4.360 4.556 0.000 0.000 0.289 59 H C -0.724 174.755 175.328 0.253 0.000 1.176 59 H CA 1.111 57.256 56.048 0.161 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 -0.387 119.615 119.950 0.087 0.000 2.665 60 F HA 0.321 4.849 4.527 0.000 0.000 0.308 60 F C -0.053 175.767 175.800 0.033 0.000 1.112 60 F CA -0.616 57.422 58.000 0.063 0.000 0.972 60 F CB 1.104 40.143 39.000 0.065 0.000 1.295 60 F HN -0.138 nan 8.300 nan 0.000 0.440 61 N N 1.325 119.768 118.700 -0.427 0.000 2.257 61 N HA 0.296 5.036 4.740 0.000 0.000 0.200 61 N C 0.626 175.966 175.510 -0.284 0.000 1.163 61 N CA 0.272 53.174 53.050 -0.246 0.000 0.891 61 N CB 1.078 39.443 38.487 -0.204 0.000 1.067 61 N HN 0.956 nan 8.380 nan 0.000 0.497 62 G N 0.764 109.189 108.800 -0.625 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 0.841 175.631 174.900 -0.183 0.000 1.018 62 G CA 0.445 45.412 45.100 -0.222 0.000 0.728 62 G HN 0.237 nan 8.290 nan 0.000 0.508 63 S N -0.412 115.132 115.700 -0.260 0.000 2.370 63 S HA -0.108 4.362 4.470 0.000 0.000 0.226 63 S C 1.821 176.374 174.600 -0.079 0.000 1.033 63 S CA 1.763 59.871 58.200 -0.154 0.000 1.011 63 S CB -0.075 63.022 63.200 -0.171 0.000 0.852 63 S HN 0.769 nan 8.310 nan 0.000 0.457 64 E N 0.508 120.667 120.200 -0.068 0.000 2.437 64 E HA 0.008 4.359 4.350 0.000 0.000 0.189 64 E C 0.479 177.113 176.600 0.057 0.000 1.054 64 E CA 0.600 57.005 56.400 0.009 0.000 0.874 64 E CB 0.105 29.821 29.700 0.027 0.000 1.011 64 E HN 0.583 nan 8.360 nan 0.000 0.474 65 T N -2.707 111.867 114.554 0.032 0.000 3.043 65 T HA 0.092 4.442 4.350 0.000 0.000 0.272 65 T C 0.403 175.105 174.700 0.004 0.000 0.990 65 T CA -0.581 61.532 62.100 0.021 0.000 0.897 65 T CB 0.247 69.122 68.868 0.012 0.000 1.111 65 T HN -0.009 nan 8.240 nan 0.000 0.529 66 D N 2.467 122.874 120.400 0.011 0.000 2.443 66 D HA 0.000 4.640 4.640 0.000 0.000 0.239 66 D C 1.878 178.200 176.300 0.036 0.000 1.136 66 D CA 0.230 54.231 54.000 0.001 0.000 0.879 66 D CB 1.964 42.757 40.800 -0.011 0.000 1.195 66 D HN 0.144 nan 8.370 nan 0.000 0.443 67 V N 1.863 121.782 119.914 0.008 0.000 2.720 67 V HA -0.187 3.933 4.120 0.000 0.000 0.256 67 V C 1.935 178.061 176.094 0.054 0.000 1.082 67 V CA 1.956 64.287 62.300 0.052 0.000 1.101 67 V CB -0.540 31.213 31.823 -0.116 0.000 0.693 67 V HN 0.595 nan 8.190 nan 0.000 0.479 68 E N -0.150 120.053 120.200 0.006 0.000 2.150 68 E HA -0.185 4.165 4.350 0.000 0.000 0.193 68 E C 2.060 178.666 176.600 0.010 0.000 0.985 68 E CA 1.751 58.148 56.400 -0.005 0.000 0.814 68 E CB -0.583 29.112 29.700 -0.009 0.000 0.752 68 E HN 0.711 nan 8.360 nan 0.000 0.466 69 C N -0.556 118.770 119.300 0.044 0.000 2.486 69 C HA 0.024 4.484 4.460 0.000 0.000 0.279 69 C C 2.366 177.418 174.990 0.103 0.000 1.302 69 C CA 0.547 59.596 59.018 0.051 0.000 1.720 69 C CB -1.425 26.350 27.740 0.057 0.000 2.030 69 C HN 0.635 nan 8.230 nan 0.000 0.490 70 F N 1.336 121.282 119.950 -0.006 0.000 2.134 70 F HA 0.049 4.576 4.527 0.000 0.000 0.299 70 F C 1.760 177.565 175.800 0.008 0.000 1.097 70 F CA 1.745 59.759 58.000 0.023 0.000 1.264 70 F CB -0.209 38.834 39.000 0.071 0.000 1.001 70 F HN 0.141 nan 8.300 nan 0.000 0.479 71 L N -0.873 120.339 121.223 -0.018 0.000 2.640 71 L HA 0.248 4.588 4.340 0.000 0.000 0.230 71 L C 1.957 178.719 176.870 -0.180 0.000 1.123 71 L CA 0.501 55.245 54.840 -0.161 0.000 0.900 71 L CB -0.501 41.490 42.059 -0.114 0.000 1.146 71 L HN 0.198 nan 8.230 nan 0.000 0.484 72 G N 1.137 109.862 108.800 -0.124 0.000 3.327 72 G HA2 0.088 4.048 3.960 0.000 0.000 0.240 72 G HA3 0.088 4.048 3.960 0.000 0.000 0.240 72 G C 0.543 175.361 174.900 -0.137 0.000 1.222 72 G CA -0.388 44.625 45.100 -0.144 0.000 0.871 72 G HN 0.301 nan 8.290 nan 0.000 0.525 73 R N -0.770 119.652 120.500 -0.129 0.000 2.732 73 R HA 0.765 5.105 4.340 0.000 0.000 0.278 73 R C -0.227 176.013 176.300 -0.099 0.000 0.976 73 R CA -0.824 55.214 56.100 -0.104 0.000 0.963 73 R CB 1.270 31.523 30.300 -0.077 0.000 1.150 73 R HN -0.050 nan 8.270 nan 0.000 0.478 74 A N 1.295 124.068 122.820 -0.080 0.000 2.520 74 A HA 0.459 4.779 4.320 0.000 0.000 0.245 74 A C -0.120 177.503 177.584 0.066 0.000 1.072 74 A CA 0.113 52.138 52.037 -0.019 0.000 0.761 74 A CB 0.009 18.991 19.000 -0.030 0.000 1.004 74 A HN 0.850 nan 8.150 nan 0.000 0.499 75 A N 1.729 124.622 122.820 0.122 0.000 2.374 75 A HA 0.553 4.873 4.320 0.000 0.000 0.317 75 A C -0.063 177.608 177.584 0.144 0.000 1.094 75 A CA -0.360 51.749 52.037 0.121 0.000 0.765 75 A CB 0.841 19.864 19.000 0.039 0.000 1.268 75 A HN 1.519 nan 8.150 nan 0.000 0.438 76 C N 2.681 122.009 119.300 0.047 0.000 2.629 76 C HA 0.423 4.883 4.460 0.000 0.000 0.410 76 C C 1.514 176.396 174.990 -0.181 0.000 1.339 76 C CA 0.457 59.278 59.018 -0.328 0.000 1.810 76 C CB -0.954 26.576 27.740 -0.350 0.000 2.549 76 C HN 1.199 nan 8.230 nan 0.000 0.589 77 V N 2.522 122.327 119.914 -0.181 0.000 3.605 77 V HA 0.403 4.523 4.120 0.000 0.000 0.284 77 V C 0.067 176.130 176.094 -0.051 0.000 1.386 77 V CA 0.592 62.885 62.300 -0.011 0.000 1.053 77 V CB -0.981 30.945 31.823 0.171 0.000 0.857 77 V HN 0.967 nan 8.190 nan 0.000 0.436 78 H N -0.840 117.979 119.070 -0.419 0.000 3.153 78 H HA 0.653 5.209 4.556 0.000 0.000 0.323 78 H C -2.006 173.004 175.328 -0.530 0.000 1.096 78 H CA -0.270 55.429 56.048 -0.582 0.000 1.385 78 H CB 1.892 30.856 29.762 -1.331 0.000 2.027 78 H HN -0.001 nan 8.280 nan 0.000 0.499 79 V N 4.752 124.143 119.914 -0.872 0.000 2.444 79 V HA 0.582 4.702 4.120 0.000 0.000 0.294 79 V C 0.208 175.790 176.094 -0.854 0.000 1.022 79 V CA -0.339 61.543 62.300 -0.696 0.000 0.850 79 V CB 1.443 33.031 31.823 -0.393 0.000 0.992 79 V HN 0.888 nan 8.190 nan 0.000 0.426 80 T N 3.293 117.420 114.554 -0.713 0.000 2.773 80 T HA 0.755 5.105 4.350 0.000 0.000 0.278 80 T C -1.339 173.194 174.700 -0.278 0.000 1.011 80 T CA -0.456 61.373 62.100 -0.452 0.000 1.014 80 T CB 2.018 70.713 68.868 -0.288 0.000 1.293 80 T HN 0.968 nan 8.240 nan 0.000 0.554 81 E N 1.020 121.126 120.200 -0.157 0.000 2.363 81 E HA 0.564 4.914 4.350 0.000 0.000 0.281 81 E C -1.478 175.090 176.600 -0.052 0.000 0.953 81 E CA -0.866 55.466 56.400 -0.114 0.000 0.778 81 E CB 1.519 31.158 29.700 -0.102 0.000 1.220 81 E HN 0.761 nan 8.360 nan 0.000 0.431 82 I N -0.495 120.049 120.570 -0.043 0.000 2.934 82 I HA 0.542 4.712 4.170 0.000 0.000 0.306 82 I C -1.035 175.053 176.117 -0.049 0.000 1.110 82 I CA -0.990 60.301 61.300 -0.016 0.000 1.019 82 I CB 2.175 40.206 38.000 0.050 0.000 1.227 82 I HN 0.654 nan 8.210 nan 0.000 0.434 83 Q N 2.448 122.206 119.800 -0.070 0.000 2.433 83 Q HA 0.489 4.829 4.340 0.000 0.000 0.279 83 Q C -1.543 174.369 176.000 -0.147 0.000 1.105 83 Q CA -0.947 54.800 55.803 -0.094 0.000 0.815 83 Q CB 2.334 31.018 28.738 -0.091 0.000 1.403 83 Q HN 0.663 nan 8.270 nan 0.000 0.435 84 N N 1.502 120.115 118.700 -0.145 0.000 2.437 84 N HA 0.300 5.040 4.740 0.000 0.000 0.259 84 N C -1.651 173.745 175.510 -0.191 0.000 0.983 84 N CA -0.260 52.664 53.050 -0.209 0.000 0.937 84 N CB 0.803 39.191 38.487 -0.165 0.000 1.122 84 N HN 0.690 nan 8.380 nan 0.000 0.499 85 K N 0.983 121.231 120.400 -0.253 0.000 2.578 85 K HA 0.281 4.601 4.320 0.000 0.000 0.287 85 K C -1.509 174.909 176.600 -0.305 0.000 1.010 85 K CA -0.924 55.231 56.287 -0.219 0.000 0.889 85 K CB 0.523 32.909 32.500 -0.190 0.000 1.514 85 K HN 0.182 nan 8.250 nan 0.000 0.424 86 D N 0.754 120.900 120.400 -0.422 0.000 2.434 86 D HA 0.132 4.772 4.640 0.000 0.000 0.252 86 D C 0.492 176.585 176.300 -0.345 0.000 1.185 86 D CA 0.188 53.804 54.000 -0.641 0.000 0.886 86 D CB 1.349 41.597 40.800 -0.919 0.000 1.148 86 D HN 0.615 nan 8.370 nan 0.000 0.483 87 A N 3.514 126.177 122.820 -0.261 0.000 2.251 87 A HA 0.051 4.371 4.320 0.000 0.000 0.209 87 A C 1.165 178.719 177.584 -0.050 0.000 1.187 87 A CA -0.054 51.864 52.037 -0.198 0.000 0.823 87 A CB -0.227 18.640 19.000 -0.222 0.000 0.846 87 A HN 0.543 nan 8.150 nan 0.000 0.486 88 T N 1.000 115.517 114.554 -0.062 0.000 2.822 88 T HA 0.344 4.695 4.350 0.000 0.000 0.288 88 T C 1.344 176.040 174.700 -0.005 0.000 0.991 88 T CA 1.440 63.536 62.100 -0.007 0.000 1.176 88 T CB 0.047 68.898 68.868 -0.030 0.000 0.951 88 T HN 1.374 nan 8.240 nan 0.000 0.526 89 G N 3.341 112.166 108.800 0.042 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 -0.426 44.700 45.100 0.043 0.000 0.736 89 G HN 0.625 nan 8.290 nan 0.000 0.513 90 I N 0.423 121.048 120.570 0.091 0.000 2.336 90 I HA 0.400 4.570 4.170 0.000 0.000 0.292 90 I C 0.548 176.778 176.117 0.188 0.000 0.991 90 I CA -1.816 59.547 61.300 0.105 0.000 1.227 90 I CB 1.435 39.467 38.000 0.052 0.000 1.366 90 I HN -0.100 nan 8.210 nan 0.000 0.466 91 D N 3.286 123.765 120.400 0.131 0.000 2.349 91 D HA 0.032 4.672 4.640 0.000 0.000 0.215 91 D C 0.541 176.925 176.300 0.140 0.000 1.016 91 D CA 0.834 54.907 54.000 0.122 0.000 0.870 91 D CB 0.196 41.040 40.800 0.074 0.000 0.917 91 D HN 0.617 nan 8.370 nan 0.000 0.524 92 N N -0.247 118.566 118.700 0.190 0.000 2.701 92 N HA 0.027 4.767 4.740 0.000 0.000 0.258 92 N C 0.321 175.969 175.510 0.229 0.000 1.262 92 N CA -0.241 52.909 53.050 0.167 0.000 0.780 92 N CB 0.367 38.906 38.487 0.088 0.000 1.380 92 N HN 0.007 nan 8.380 nan 0.000 0.548 93 H N 0.747 119.897 119.070 0.133 0.000 2.352 93 H HA -0.175 4.381 4.556 0.000 0.000 0.299 93 H C 2.013 177.268 175.328 -0.120 0.000 1.097 93 H CA 1.247 57.380 56.048 0.142 0.000 1.311 93 H CB 0.469 30.500 29.762 0.448 0.000 1.377 93 H HN 0.430 nan 8.280 nan 0.000 0.504 94 R N 1.692 122.151 120.500 -0.069 0.000 2.081 94 R HA -0.125 4.215 4.340 0.000 0.000 0.235 94 R C 1.902 178.058 176.300 -0.241 0.000 1.131 94 R CA 1.646 57.430 56.100 -0.527 0.000 0.960 94 R CB -0.322 29.815 30.300 -0.271 0.000 0.856 94 R HN 0.353 nan 8.270 nan 0.000 0.436 95 E N -0.849 119.306 120.200 -0.076 0.000 2.268 95 E HA -0.045 4.305 4.350 0.000 0.000 0.195 95 E C 1.008 177.581 176.600 -0.044 0.000 0.995 95 E CA 0.875 57.250 56.400 -0.042 0.000 0.836 95 E CB 0.021 29.720 29.700 -0.002 0.000 0.763 95 E HN 0.504 nan 8.360 nan 0.000 0.491 96 A N 0.899 123.693 122.820 -0.044 0.000 2.278 96 A HA -0.005 4.315 4.320 0.000 0.000 0.212 96 A C 0.183 177.717 177.584 -0.083 0.000 1.213 96 A CA -0.029 51.975 52.037 -0.055 0.000 0.840 96 A CB 0.034 19.002 19.000 -0.053 0.000 0.866 96 A HN 0.067 nan 8.150 nan 0.000 0.489 97 K N -0.816 119.522 120.400 -0.105 0.000 3.071 97 K HA -0.202 4.118 4.320 0.000 0.000 0.265 97 K C 0.554 177.102 176.600 -0.087 0.000 1.060 97 K CA 0.836 57.061 56.287 -0.103 0.000 0.767 97 K CB -2.650 29.810 32.500 -0.066 0.000 1.241 97 K HN 0.563 nan 8.250 nan 0.000 0.486 98 L N -0.779 120.388 121.223 -0.092 0.000 2.217 98 L HA 0.021 4.361 4.340 0.000 0.000 0.211 98 L C 1.191 178.173 176.870 0.187 0.000 1.107 98 L CA 1.293 56.110 54.840 -0.037 0.000 0.783 98 L CB -0.056 41.965 42.059 -0.064 0.000 0.919 98 L HN 0.398 nan 8.230 nan 0.000 0.442 99 F N -2.435 117.629 119.950 0.190 0.000 2.711 99 F HA 0.489 5.017 4.527 0.000 0.000 0.313 99 F C -1.070 174.901 175.800 0.286 0.000 1.141 99 F CA -1.196 56.961 58.000 0.261 0.000 0.941 99 F CB 1.451 40.686 39.000 0.392 0.000 1.349 99 F HN -0.263 nan 8.300 nan 0.000 0.464 100 N N 0.318 119.379 118.700 0.602 0.000 2.367 100 N HA 0.385 5.125 4.740 0.000 0.000 0.278 100 N C -2.252 173.596 175.510 0.564 0.000 1.117 100 N CA -0.781 52.508 53.050 0.399 0.000 0.867 100 N CB 2.230 40.907 38.487 0.318 0.000 1.649 100 N HN 0.837 nan 8.380 nan 0.000 0.479 101 D N 0.174 120.833 120.400 0.432 0.000 2.494 101 D HA 0.532 5.172 4.640 0.000 0.000 0.259 101 D C -1.236 175.306 176.300 0.404 0.000 1.109 101 D CA -0.346 53.846 54.000 0.321 0.000 1.040 101 D CB 1.003 41.919 40.800 0.192 0.000 1.175 101 D HN 0.440 nan 8.370 nan 0.000 0.584 102 W N 0.221 121.555 121.300 0.057 0.000 3.544 102 W HA 0.308 4.968 4.660 0.000 0.000 0.326 102 W C -1.668 174.758 176.519 -0.154 0.000 1.137 102 W CA -1.154 56.162 57.345 -0.047 0.000 1.252 102 W CB 1.114 30.551 29.460 -0.038 0.000 1.302 102 W HN 0.564 nan 8.180 nan 0.000 0.467 103 K N 6.833 126.912 120.400 -0.535 0.000 2.262 103 K HA 0.556 4.876 4.320 0.000 0.000 0.282 103 K C -0.274 175.584 176.600 -1.237 0.000 1.066 103 K CA -0.298 55.568 56.287 -0.701 0.000 0.901 103 K CB 0.810 33.037 32.500 -0.456 0.000 1.089 103 K HN 0.508 nan 8.250 nan 0.000 0.476 104 I N 3.616 123.367 120.570 -1.365 0.000 2.775 104 I HA -0.054 4.116 4.170 0.000 0.000 0.290 104 I C 0.580 176.168 176.117 -0.882 0.000 1.203 104 I CA 0.434 60.773 61.300 -1.602 0.000 1.433 104 I CB 0.120 37.576 38.000 -0.906 0.000 1.354 104 I HN 0.766 nan 8.210 nan 0.000 0.579 105 N N 4.478 122.847 118.700 -0.551 0.000 2.610 105 N HA 0.404 5.144 4.740 0.000 0.000 0.264 105 N C -0.848 174.676 175.510 0.022 0.000 1.348 105 N CA -0.519 52.410 53.050 -0.202 0.000 0.819 105 N CB 2.251 40.760 38.487 0.036 0.000 1.521 105 N HN 0.291 nan 8.380 nan 0.000 0.497 106 L N 1.241 122.492 121.223 0.047 0.000 3.333 106 L HA 0.221 4.561 4.340 0.000 0.000 0.299 106 L C 1.099 177.995 176.870 0.044 0.000 1.256 106 L CA 0.426 55.309 54.840 0.072 0.000 1.037 106 L CB -0.227 41.864 42.059 0.052 0.000 1.423 106 L HN 0.649 nan 8.230 nan 0.000 0.605 107 S N -3.649 112.064 115.700 0.021 0.000 2.730 107 S HA 0.102 4.572 4.470 0.000 0.000 0.244 107 S C 1.548 176.083 174.600 -0.108 0.000 1.022 107 S CA 0.477 58.630 58.200 -0.079 0.000 1.014 107 S CB 0.378 63.536 63.200 -0.070 0.000 0.963 107 S HN 0.106 nan 8.310 nan 0.000 0.540 108 S N 1.316 117.005 115.700 -0.017 0.000 2.404 108 S HA 0.370 4.840 4.470 0.000 0.000 0.223 108 S C 0.557 175.153 174.600 -0.007 0.000 1.040 108 S CA -0.061 58.147 58.200 0.014 0.000 0.957 108 S CB -0.342 62.932 63.200 0.123 0.000 0.826 108 S HN 0.610 nan 8.310 nan 0.000 0.491 109 L N 2.964 124.184 121.223 -0.005 0.000 2.275 109 L HA 0.363 4.703 4.340 0.000 0.000 0.288 109 L C 1.461 178.304 176.870 -0.045 0.000 1.046 109 L CA -0.588 54.241 54.840 -0.019 0.000 0.805 109 L CB 1.713 43.759 42.059 -0.021 0.000 1.193 109 L HN 0.204 nan 8.230 nan 0.000 0.426 110 V N 0.344 120.243 119.914 -0.025 0.000 2.809 110 V HA -0.182 3.938 4.120 0.000 0.000 0.256 110 V C 1.868 177.979 176.094 0.027 0.000 1.080 110 V CA 1.005 63.297 62.300 -0.014 0.000 1.102 110 V CB -0.561 31.363 31.823 0.167 0.000 0.705 110 V HN 0.945 nan 8.190 nan 0.000 0.475 111 Q N 0.067 119.880 119.800 0.021 0.000 1.956 111 Q HA -0.224 4.116 4.340 0.000 0.000 0.208 111 Q C 2.302 178.293 176.000 -0.014 0.000 0.998 111 Q CA 2.467 58.279 55.803 0.015 0.000 0.855 111 Q CB -0.451 28.291 28.738 0.006 0.000 0.928 111 Q HN 0.631 nan 8.270 nan 0.000 0.418 112 L N 1.022 122.222 121.223 -0.039 0.000 2.079 112 L HA -0.228 4.112 4.340 0.000 0.000 0.210 112 L C 2.409 179.236 176.870 -0.072 0.000 1.081 112 L CA 1.795 56.594 54.840 -0.069 0.000 0.752 112 L CB -0.434 41.591 42.059 -0.056 0.000 0.896 112 L HN 0.128 nan 8.230 nan 0.000 0.433 113 R N -0.160 120.294 120.500 -0.076 0.000 2.083 113 R HA -0.257 4.083 4.340 0.000 0.000 0.237 113 R C 2.479 178.769 176.300 -0.017 0.000 1.137 113 R CA 2.120 58.151 56.100 -0.115 0.000 0.951 113 R CB -0.330 29.805 30.300 -0.275 0.000 0.851 113 R HN 0.458 nan 8.270 nan 0.000 0.434 114 K N 0.597 121.051 120.400 0.089 0.000 2.057 114 K HA -0.168 4.152 4.320 0.000 0.000 0.207 114 K C 1.892 178.548 176.600 0.094 0.000 1.049 114 K CA 1.588 57.980 56.287 0.176 0.000 0.931 114 K CB 0.041 32.654 32.500 0.189 0.000 0.714 114 K HN 0.126 nan 8.250 nan 0.000 0.440 115 K N 0.550 120.971 120.400 0.034 0.000 2.009 115 K HA -0.145 4.175 4.320 0.000 0.000 0.210 115 K C 2.198 178.847 176.600 0.081 0.000 1.049 115 K CA 1.640 57.940 56.287 0.021 0.000 0.929 115 K CB -0.230 32.123 32.500 -0.246 0.000 0.714 115 K HN 0.190 nan 8.250 nan 0.000 0.440 116 L N 1.062 122.292 121.223 0.011 0.000 2.141 116 L HA -0.152 4.188 4.340 0.000 0.000 0.209 116 L C 1.532 178.437 176.870 0.059 0.000 1.094 116 L CA 1.186 56.047 54.840 0.034 0.000 0.763 116 L CB -0.215 41.692 42.059 -0.254 0.000 0.908 116 L HN 0.182 nan 8.230 nan 0.000 0.437 117 E N -0.186 120.040 120.200 0.043 0.000 2.403 117 E HA -0.057 4.293 4.350 0.000 0.000 0.187 117 E C 1.408 178.095 176.600 0.145 0.000 1.073 117 E CA -0.173 56.353 56.400 0.210 0.000 0.888 117 E CB 0.234 30.093 29.700 0.266 0.000 1.035 117 E HN 0.239 nan 8.360 nan 0.000 0.471 118 L N -0.087 121.055 121.223 -0.135 0.000 2.492 118 L HA 0.115 4.455 4.340 0.000 0.000 0.223 118 L C -0.099 176.348 176.870 -0.706 0.000 1.132 118 L CA 1.099 55.662 54.840 -0.461 0.000 0.850 118 L CB 0.033 41.727 42.059 -0.609 0.000 0.966 118 L HN -0.026 nan 8.230 nan 0.000 0.454 119 F N -2.744 117.305 119.950 0.166 0.000 2.561 119 F HA 0.337 4.864 4.527 0.000 0.000 0.321 119 F C 1.558 177.478 175.800 0.200 0.000 1.065 119 F CA -0.730 57.366 58.000 0.158 0.000 0.934 119 F CB 1.209 40.323 39.000 0.189 0.000 1.215 119 F HN -0.428 nan 8.300 nan 0.000 0.471 120 T N -0.725 113.990 114.554 0.268 0.000 2.901 120 T HA 0.042 4.392 4.350 0.000 0.000 0.252 120 T C -0.617 174.104 174.700 0.035 0.000 1.035 120 T CA 1.055 63.171 62.100 0.027 0.000 1.142 120 T CB -0.102 68.520 68.868 -0.411 0.000 0.869 120 T HN 0.273 nan 8.240 nan 0.000 0.442 121 Y N -0.060 120.547 120.300 0.512 0.000 2.446 121 Y HA 0.729 5.279 4.550 0.000 0.000 0.345 121 Y C -0.341 175.912 175.900 0.590 0.000 0.984 121 Y CA -1.558 56.840 58.100 0.495 0.000 1.058 121 Y CB 1.530 40.190 38.460 0.334 0.000 1.220 121 Y HN -0.201 nan 8.280 nan 0.000 0.455 122 V N 3.462 123.782 119.914 0.676 0.000 2.888 122 V HA 0.621 4.741 4.120 0.000 0.000 0.309 122 V C -1.267 174.962 176.094 0.224 0.000 1.114 122 V CA -0.891 61.691 62.300 0.471 0.000 0.940 122 V CB 2.594 34.746 31.823 0.549 0.000 1.021 122 V HN 0.815 nan 8.190 nan 0.000 0.426 123 R N 4.632 125.151 120.500 0.032 0.000 2.574 123 R HA 0.751 5.091 4.340 0.000 0.000 0.288 123 R C -2.031 174.135 176.300 -0.222 0.000 1.004 123 R CA -0.293 55.538 56.100 -0.447 0.000 0.895 123 R CB 1.895 31.957 30.300 -0.396 0.000 1.191 123 R HN 0.674 nan 8.270 nan 0.000 0.444 124 F N -0.294 119.628 119.950 -0.046 0.000 2.770 124 F HA 0.436 4.963 4.527 0.000 0.000 0.313 124 F C -1.482 174.440 175.800 0.203 0.000 1.154 124 F CA -1.434 56.620 58.000 0.090 0.000 0.923 124 F CB 0.677 39.748 39.000 0.118 0.000 1.301 124 F HN 0.234 nan 8.300 nan 0.000 0.449 125 D N 1.042 121.698 120.400 0.426 0.000 2.312 125 D HA 0.508 5.148 4.640 0.000 0.000 0.248 125 D C -0.734 175.721 176.300 0.258 0.000 1.086 125 D CA -0.106 54.088 54.000 0.324 0.000 0.948 125 D CB 1.937 42.859 40.800 0.203 0.000 1.162 125 D HN 0.554 nan 8.370 nan 0.000 0.446 126 S N 0.249 116.041 115.700 0.153 0.000 2.501 126 S HA 0.279 4.749 4.470 0.000 0.000 0.301 126 S C -0.230 174.131 174.600 -0.398 0.000 1.096 126 S CA -0.840 57.240 58.200 -0.201 0.000 1.063 126 S CB 2.105 65.240 63.200 -0.109 0.000 1.042 126 S HN 0.409 nan 8.310 nan 0.000 0.494 127 E N 2.302 122.133 120.200 -0.616 0.000 2.129 127 E HA 0.301 4.651 4.350 0.000 0.000 0.268 127 E C -1.605 174.638 176.600 -0.594 0.000 0.900 127 E CA -0.468 55.656 56.400 -0.461 0.000 0.755 127 E CB 0.707 30.212 29.700 -0.326 0.000 1.117 127 E HN 0.621 nan 8.360 nan 0.000 0.410 128 Y N 2.150 122.228 120.300 -0.369 0.000 2.323 128 Y HA 0.262 4.812 4.550 0.000 0.000 0.331 128 Y C 0.347 176.056 175.900 -0.319 0.000 1.092 128 Y CA -0.323 57.582 58.100 -0.324 0.000 1.150 128 Y CB 2.003 40.154 38.460 -0.516 0.000 1.200 128 Y HN 0.335 nan 8.280 nan 0.000 0.472 129 T N 5.114 119.701 114.554 0.056 0.000 2.829 129 T HA 0.571 4.921 4.350 0.000 0.000 0.280 129 T C -0.521 174.263 174.700 0.141 0.000 0.999 129 T CA -0.638 61.474 62.100 0.020 0.000 0.983 129 T CB 0.718 69.574 68.868 -0.021 0.000 0.968 129 T HN 0.369 nan 8.240 nan 0.000 0.446 130 I N 3.899 124.486 120.570 0.029 0.000 2.411 130 I HA 0.361 4.531 4.170 0.000 0.000 0.284 130 I C -0.868 175.273 176.117 0.039 0.000 1.012 130 I CA -0.965 60.376 61.300 0.068 0.000 1.119 130 I CB 1.543 39.574 38.000 0.051 0.000 1.261 130 I HN 0.332 nan 8.210 nan 0.000 0.448 131 L N 7.034 128.362 121.223 0.176 0.000 2.307 131 L HA 0.835 5.175 4.340 0.000 0.000 0.282 131 L C -0.299 176.692 176.870 0.202 0.000 1.051 131 L CA 0.001 54.944 54.840 0.173 0.000 0.804 131 L CB 1.419 43.582 42.059 0.174 0.000 1.197 131 L HN 0.661 nan 8.230 nan 0.000 0.431 132 A N 3.130 126.101 122.820 0.253 0.000 2.335 132 A HA 0.771 5.091 4.320 0.000 0.000 0.304 132 A C -0.426 177.216 177.584 0.098 0.000 1.118 132 A CA -0.109 52.032 52.037 0.174 0.000 0.757 132 A CB 0.841 19.993 19.000 0.253 0.000 1.188 132 A HN 0.812 nan 8.150 nan 0.000 0.460 133 T N -0.416 114.163 114.554 0.042 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 0.004 0.000 1.034 133 T CA -0.194 61.923 62.100 0.027 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 0.973 123.795 122.820 0.004 0.000 2.337 134 A HA 0.862 5.182 4.320 0.000 0.000 0.331 134 A C -0.055 177.521 177.584 -0.013 0.000 1.137 134 A CA -0.832 51.201 52.037 -0.006 0.000 0.807 134 A CB 1.597 20.599 19.000 0.003 0.000 1.250 134 A HN 0.913 nan 8.150 nan 0.000 0.468 135 S N -0.306 115.380 115.700 -0.022 0.000 2.526 135 S HA 0.588 5.058 4.470 0.000 0.000 0.293 135 S C -0.954 173.622 174.600 -0.039 0.000 1.092 135 S CA -0.345 57.836 58.200 -0.032 0.000 0.980 135 S CB 1.420 64.599 63.200 -0.035 0.000 1.048 135 S HN 0.649 nan 8.310 nan 0.000 0.483 136 Q N 3.124 122.889 119.800 -0.058 0.000 3.122 136 Q HA 0.329 4.669 4.340 0.000 0.000 0.282 136 Q C -1.727 174.223 176.000 -0.082 0.000 0.947 136 Q CA -1.555 54.196 55.803 -0.087 0.000 0.812 136 Q CB 1.152 29.794 28.738 -0.159 0.000 1.333 136 Q HN 0.547 nan 8.270 nan 0.000 0.430 137 P HA -0.139 nan 4.420 nan 0.000 0.223 137 P C -0.880 176.387 177.300 -0.055 0.000 1.144 137 P CA 1.017 64.086 63.100 -0.052 0.000 0.783 137 P CB 0.321 31.996 31.700 -0.042 0.000 0.771 138 D N -1.652 118.710 120.400 -0.063 0.000 2.788 138 D HA 0.268 4.908 4.640 0.000 0.000 0.247 138 D C -0.865 175.388 176.300 -0.077 0.000 1.236 138 D CA -0.860 53.105 54.000 -0.058 0.000 0.898 138 D CB 1.166 41.941 40.800 -0.042 0.000 1.401 138 D HN -0.234 nan 8.370 nan 0.000 0.549 139 S N 0.686 116.338 115.700 -0.080 0.000 4.488 139 S HA 0.094 4.564 4.470 0.000 0.000 0.231 139 S C -0.328 174.188 174.600 -0.140 0.000 0.639 139 S CA 0.599 58.744 58.200 -0.092 0.000 1.265 139 S CB -0.944 62.222 63.200 -0.056 0.000 2.200 139 S HN 0.879 nan 8.310 nan 0.000 0.336 140 A N 4.937 127.622 122.820 -0.225 0.000 2.454 140 A HA 0.737 5.058 4.320 0.000 0.000 0.302 140 A C 0.738 178.137 177.584 -0.308 0.000 1.079 140 A CA -0.752 51.036 52.037 -0.415 0.000 0.731 140 A CB 0.936 19.356 19.000 -0.966 0.000 1.299 140 A HN 0.640 nan 8.150 nan 0.000 0.413 141 N N -0.588 117.933 118.700 -0.298 0.000 2.331 141 N HA 0.083 4.823 4.740 0.000 0.000 0.180 141 N C -0.180 175.336 175.510 0.010 0.000 1.019 141 N CA 1.871 54.865 53.050 -0.094 0.000 0.881 141 N CB -0.287 38.230 38.487 0.050 0.000 0.972 141 N HN 0.739 nan 8.380 nan 0.000 0.435 142 Y N -3.716 116.535 120.300 -0.083 0.000 2.764 142 Y HA 0.529 5.079 4.550 0.000 0.000 0.331 142 Y C -0.762 175.067 175.900 -0.118 0.000 1.280 142 Y CA -1.516 56.548 58.100 -0.061 0.000 1.065 142 Y CB 0.557 39.027 38.460 0.016 0.000 1.319 142 Y HN -0.334 nan 8.280 nan 0.000 0.453 143 S N 1.674 117.550 115.700 0.293 0.000 2.422 143 S HA 0.623 5.093 4.470 0.000 0.000 0.298 143 S C -0.654 174.168 174.600 0.371 0.000 1.118 143 S CA -0.428 57.892 58.200 0.199 0.000 1.083 143 S CB -0.325 62.933 63.200 0.095 0.000 0.971 143 S HN 0.788 nan 8.310 nan 0.000 0.478 144 S N 4.495 120.431 115.700 0.392 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 0.151 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 1.043 119.790 118.700 0.077 0.000 2.511 145 N HA 0.333 5.073 4.740 0.000 0.000 0.249 145 N C -1.190 174.334 175.510 0.023 0.000 0.971 145 N CA -0.391 52.684 53.050 0.041 0.000 0.938 145 N CB 0.979 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 1.288 122.518 121.223 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 -0.014 0.000 0.804 146 L CB 1.496 43.539 42.059 -0.026 0.000 1.174 146 L HN 0.155 nan 8.230 nan 0.000 0.438 147 V N 3.556 123.449 119.914 -0.034 0.000 2.370 147 V HA 0.307 4.427 4.120 0.000 0.000 0.283 147 V C 0.283 176.313 176.094 -0.107 0.000 1.023 147 V CA -0.595 61.676 62.300 -0.049 0.000 0.857 147 V CB 1.972 33.823 31.823 0.046 0.000 0.985 147 V HN 0.431 nan 8.190 nan 0.000 0.443 148 V N 4.770 124.491 119.914 -0.321 0.000 2.785 148 V HA 0.373 4.493 4.120 0.000 0.000 0.300 148 V C 0.061 176.040 176.094 -0.192 0.000 1.062 148 V CA -0.365 61.742 62.300 -0.321 0.000 1.029 148 V CB 1.604 33.013 31.823 -0.691 0.000 1.024 148 V HN 0.971 nan 8.190 nan 0.000 0.477 149 Q N 2.442 122.184 119.800 -0.096 0.000 2.330 149 Q HA 0.706 5.046 4.340 0.000 0.000 0.269 149 Q C -0.940 175.063 176.000 0.004 0.000 1.022 149 Q CA -0.681 54.970 55.803 -0.254 0.000 0.796 149 Q CB 1.756 30.261 28.738 -0.389 0.000 1.271 149 Q HN 0.893 nan 8.270 nan 0.000 0.450 150 A N 5.390 128.247 122.820 0.062 0.000 2.273 150 A HA 0.567 4.887 4.320 0.000 0.000 0.315 150 A C -0.932 176.635 177.584 -0.028 0.000 1.256 150 A CA -0.657 51.468 52.037 0.146 0.000 0.851 150 A CB 0.889 20.137 19.000 0.413 0.000 1.172 150 A HN 0.898 nan 8.150 nan 0.000 0.508 151 M N 2.512 122.080 119.600 -0.054 0.000 2.300 151 M HA 0.363 4.843 4.480 0.000 0.000 0.348 151 M C -1.341 174.895 176.300 -0.108 0.000 1.151 151 M CA -0.680 54.566 55.300 -0.091 0.000 1.046 151 M CB 1.350 33.863 32.600 -0.144 0.000 1.647 151 M HN 0.759 nan 8.290 nan 0.000 0.451 152 Y N 4.508 124.702 120.300 -0.177 0.000 2.425 152 Y HA 0.443 4.993 4.550 0.000 0.000 0.347 152 Y C -1.171 174.640 175.900 -0.149 0.000 0.976 152 Y CA -0.459 57.554 58.100 -0.146 0.000 1.190 152 Y CB 0.645 39.041 38.460 -0.106 0.000 1.136 152 Y HN 0.348 nan 8.280 nan 0.000 0.517 153 V N 9.928 129.556 119.914 -0.477 0.000 2.277 153 V HA 0.309 4.429 4.120 0.000 0.000 0.269 153 V C -2.173 173.678 176.094 -0.404 0.000 1.036 153 V CA -1.941 60.146 62.300 -0.356 0.000 0.821 153 V CB 0.545 32.171 31.823 -0.328 0.000 1.052 153 V HN 0.712 nan 8.190 nan 0.000 0.462 154 P HA 0.255 nan 4.420 nan 0.000 0.272 154 P C -2.614 174.582 177.300 -0.173 0.000 1.223 154 P CA -1.713 61.269 63.100 -0.195 0.000 0.784 154 P CB -0.213 31.476 31.700 -0.019 0.000 0.923 155 P HA 0.047 nan 4.420 nan 0.000 0.258 155 P C 0.925 178.139 177.300 -0.145 0.000 1.187 155 P CA 1.169 64.153 63.100 -0.193 0.000 0.767 155 P CB -0.276 31.243 31.700 -0.302 0.000 0.770 156 G N 2.009 110.736 108.800 -0.122 0.000 2.255 156 G HA2 -0.048 3.912 3.960 0.000 0.000 0.196 156 G HA3 -0.048 3.912 3.960 0.000 0.000 0.196 156 G C 0.303 175.152 174.900 -0.085 0.000 0.998 156 G CA -0.042 45.001 45.100 -0.095 0.000 0.656 156 G HN 0.828 nan 8.290 nan 0.000 0.490 157 A N 1.753 124.511 122.820 -0.102 0.000 2.371 157 A HA 0.686 5.006 4.320 0.000 0.000 0.257 157 A C -1.143 176.372 177.584 -0.116 0.000 1.089 157 A CA -0.522 51.452 52.037 -0.105 0.000 0.794 157 A CB -0.013 18.905 19.000 -0.135 0.000 1.029 157 A HN 0.329 nan 8.150 nan 0.000 0.488 158 P HA -0.011 nan 4.420 nan 0.000 0.264 158 P C -0.711 176.451 177.300 -0.229 0.000 1.183 158 P CA 0.263 63.295 63.100 -0.112 0.000 0.763 158 P CB 0.211 31.880 31.700 -0.053 0.000 0.807 159 N N 3.319 121.885 118.700 -0.223 0.000 2.456 159 N HA 0.305 5.045 4.740 0.000 0.000 0.288 159 N C -2.340 172.947 175.510 -0.372 0.000 1.059 159 N CA -1.752 51.131 53.050 -0.279 0.000 0.946 159 N CB 0.466 38.867 38.487 -0.144 0.000 1.150 159 N HN 0.315 nan 8.380 nan 0.000 0.479 160 P HA -0.002 nan 4.420 nan 0.000 0.265 160 P C -0.335 176.746 177.300 -0.365 0.000 1.187 160 P CA 0.213 62.869 63.100 -0.740 0.000 0.766 160 P CB 0.980 31.936 31.700 -1.239 0.000 0.820 161 K N 0.781 121.044 120.400 -0.228 0.000 2.362 161 K HA 0.125 4.445 4.320 0.000 0.000 0.203 161 K C 0.471 177.161 176.600 0.150 0.000 1.198 161 K CA 0.382 56.687 56.287 0.029 0.000 0.908 161 K CB 0.467 32.965 32.500 -0.003 0.000 1.236 161 K HN 0.520 nan 8.250 nan 0.000 0.487 162 E N -0.162 120.052 120.200 0.025 0.000 2.259 162 E HA 0.091 4.441 4.350 0.000 0.000 0.257 162 E C -0.017 176.812 176.600 0.381 0.000 0.998 162 E CA -0.707 55.742 56.400 0.081 0.000 0.866 162 E CB 0.660 30.231 29.700 -0.214 0.000 1.220 162 E HN 0.257 nan 8.360 nan 0.000 0.415 163 W N 0.818 122.554 121.300 0.726 0.000 3.077 163 W HA 0.087 4.747 4.660 0.000 0.000 0.245 163 W C -0.143 176.335 176.519 -0.070 0.000 1.316 163 W CA 0.517 58.030 57.345 0.280 0.000 1.537 163 W CB 0.162 29.778 29.460 0.260 0.000 1.131 163 W HN 0.394 nan 8.180 nan 0.000 0.695 164 D N 1.043 120.925 120.400 -0.863 0.000 2.760 164 D HA 0.080 4.720 4.640 0.000 0.000 0.314 164 D C -0.596 175.578 176.300 -0.210 0.000 1.464 164 D CA -0.327 53.192 54.000 -0.802 0.000 0.797 164 D CB -0.137 39.796 40.800 -1.446 0.000 1.149 164 D HN -0.267 nan 8.370 nan 0.000 0.455 165 D N -0.668 119.735 120.400 0.004 0.000 2.341 165 D HA -0.155 4.485 4.640 0.000 0.000 0.233 165 D C 1.417 177.655 176.300 -0.103 0.000 1.270 165 D CA 0.406 54.357 54.000 -0.082 0.000 0.883 165 D CB 0.400 41.000 40.800 -0.334 0.000 1.207 165 D HN 0.315 nan 8.370 nan 0.000 0.471 166 Y N -1.620 118.651 120.300 -0.049 0.000 2.352 166 Y HA -0.104 4.446 4.550 0.000 0.000 0.292 166 Y C 2.168 178.019 175.900 -0.082 0.000 1.136 166 Y CA 1.245 59.317 58.100 -0.046 0.000 1.227 166 Y CB -1.572 36.857 38.460 -0.053 0.000 0.991 166 Y HN 0.360 nan 8.280 nan 0.000 0.545 167 T N -2.603 111.285 114.554 -1.110 0.000 2.685 167 T HA -0.331 4.019 4.350 0.000 0.000 0.268 167 T C 1.233 175.602 174.700 -0.551 0.000 1.034 167 T CA 1.784 63.361 62.100 -0.873 0.000 1.149 167 T CB -1.244 66.991 68.868 -1.055 0.000 0.860 167 T HN 0.641 nan 8.240 nan 0.000 0.449 168 W N 2.275 123.408 121.300 -0.278 0.000 2.721 168 W HA 0.175 4.835 4.660 0.000 0.000 0.245 168 W C 2.671 179.160 176.519 -0.049 0.000 1.276 168 W CA -0.002 57.249 57.345 -0.157 0.000 1.342 168 W CB -0.417 28.950 29.460 -0.155 0.000 1.135 168 W HN 0.377 nan 8.180 nan 0.000 0.654 169 Q N 0.450 120.309 119.800 0.099 0.000 2.124 169 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 169 Q C 1.626 177.687 176.000 0.102 0.000 0.977 169 Q CA 1.626 57.496 55.803 0.111 0.000 0.850 169 Q CB -0.531 28.260 28.738 0.088 0.000 0.901 169 Q HN 0.174 nan 8.270 nan 0.000 0.429 170 S N -0.778 114.942 115.700 0.032 0.000 3.524 170 S HA -0.250 4.220 4.470 0.000 0.000 0.377 170 S C 0.611 175.235 174.600 0.041 0.000 0.949 170 S CA 0.266 58.472 58.200 0.009 0.000 1.264 170 S CB -1.155 62.059 63.200 0.024 0.000 0.918 170 S HN 0.503 nan 8.310 nan 0.000 0.517 171 A N 1.094 123.935 122.820 0.034 0.000 2.067 171 A HA 0.334 4.654 4.320 0.000 0.000 0.217 171 A C 2.203 179.802 177.584 0.025 0.000 1.156 171 A CA 1.287 53.346 52.037 0.037 0.000 0.683 171 A CB -0.272 18.749 19.000 0.034 0.000 0.808 171 A HN 1.034 nan 8.150 nan 0.000 0.455 172 S N -1.004 114.704 115.700 0.013 0.000 2.666 172 S HA 0.210 4.681 4.470 0.000 0.000 0.239 172 S C -0.088 174.517 174.600 0.008 0.000 1.031 172 S CA -0.417 57.788 58.200 0.009 0.000 1.015 172 S CB -0.071 63.130 63.200 0.002 0.000 0.981 172 S HN 0.528 nan 8.310 nan 0.000 0.547 173 N N 2.753 121.456 118.700 0.004 0.000 2.392 173 N HA 0.415 5.155 4.740 0.000 0.000 0.283 173 N C -2.988 172.528 175.510 0.011 0.000 1.003 173 N CA -1.732 51.323 53.050 0.009 0.000 0.892 173 N CB 1.507 39.971 38.487 -0.038 0.000 1.193 173 N HN -0.009 nan 8.380 nan 0.000 0.487 174 P HA 0.078 nan 4.420 nan 0.000 0.267 174 P C -0.954 176.308 177.300 -0.064 0.000 1.209 174 P CA -0.076 62.999 63.100 -0.042 0.000 0.763 174 P CB 0.555 32.189 31.700 -0.109 0.000 0.816 175 S N 2.216 117.881 115.700 -0.059 0.000 2.569 175 S HA 0.677 5.147 4.470 0.000 0.000 0.280 175 S C -0.740 173.782 174.600 -0.130 0.000 1.111 175 S CA -0.754 57.369 58.200 -0.128 0.000 0.887 175 S CB 1.409 64.538 63.200 -0.118 0.000 1.095 175 S HN 0.166 nan 8.310 nan 0.000 0.476 176 V N 1.518 121.331 119.914 -0.169 0.000 2.555 176 V HA 0.668 4.788 4.120 0.000 0.000 0.302 176 V C -1.241 174.871 176.094 0.030 0.000 1.038 176 V CA -0.800 61.507 62.300 0.012 0.000 0.887 176 V CB 0.680 32.553 31.823 0.083 0.000 0.991 176 V HN 0.819 nan 8.190 nan 0.000 0.434 177 F N 5.420 125.521 119.950 0.252 0.000 2.426 177 F HA 0.804 5.331 4.527 0.000 0.000 0.348 177 F C -0.171 175.825 175.800 0.328 0.000 1.124 177 F CA -0.667 57.469 58.000 0.226 0.000 1.008 177 F CB 1.410 40.482 39.000 0.121 0.000 1.139 177 F HN 0.610 nan 8.300 nan 0.000 0.452 178 F N -0.004 120.090 119.950 0.239 0.000 2.675 178 F HA 0.741 5.268 4.527 0.000 0.000 0.324 178 F C -1.166 174.725 175.800 0.152 0.000 1.106 178 F CA -1.820 56.290 58.000 0.183 0.000 0.970 178 F CB 1.192 40.294 39.000 0.169 0.000 1.385 178 F HN 0.090 nan 8.300 nan 0.000 0.489 179 K N 1.420 121.911 120.400 0.153 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 0.007 0.000 0.983 179 K CA -1.035 55.263 56.287 0.017 0.000 0.893 179 K CB 2.293 34.846 32.500 0.088 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 -0.068 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 0.072 0.000 1.071 180 V CA 1.905 64.200 62.300 -0.007 0.000 1.199 180 V CB 0.273 32.079 31.823 -0.028 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 0.110 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 0.028 175.001 174.900 0.121 0.000 1.015 181 G CA 0.146 45.302 45.100 0.093 0.000 0.621 181 G HN 0.652 nan 8.290 nan 0.000 0.506 182 D N -0.003 120.509 120.400 0.186 0.000 2.506 182 D HA 0.682 5.322 4.640 0.000 0.000 0.272 182 D C 0.129 176.589 176.300 0.267 0.000 1.214 182 D CA 0.363 54.488 54.000 0.208 0.000 1.067 182 D CB 1.068 42.012 40.800 0.240 0.000 1.117 182 D HN 0.089 nan 8.370 nan 0.000 0.578 183 T N -0.765 113.879 114.554 0.150 0.000 2.893 183 T HA 0.522 4.872 4.350 0.000 0.000 0.291 183 T C -0.892 173.682 174.700 -0.209 0.000 1.028 183 T CA -0.556 61.521 62.100 -0.037 0.000 0.995 183 T CB 0.983 69.834 68.868 -0.027 0.000 1.051 183 T HN 0.292 nan 8.240 nan 0.000 0.470 184 S N 2.784 118.190 115.700 -0.489 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 -0.107 0.000 1.083 184 S CA -0.841 57.130 58.200 -0.381 0.000 0.995 184 S CB 1.587 64.239 63.200 -0.913 0.000 1.058 184 S HN 0.805 nan 8.310 nan 0.000 0.488 185 R N 2.104 122.641 120.500 0.061 0.000 2.548 185 R HA 0.692 5.032 4.340 0.000 0.000 0.280 185 R C -1.541 174.854 176.300 0.158 0.000 1.061 185 R CA -0.564 55.539 56.100 0.006 0.000 0.915 185 R CB 0.766 31.052 30.300 -0.023 0.000 1.210 185 R HN 0.786 nan 8.270 nan 0.000 0.442 186 F N 0.226 120.225 119.950 0.082 0.000 2.831 186 F HA 0.783 5.310 4.527 0.000 0.000 0.318 186 F C -1.226 174.638 175.800 0.107 0.000 1.174 186 F CA -0.820 57.232 58.000 0.087 0.000 0.918 186 F CB 1.398 40.454 39.000 0.094 0.000 1.364 186 F HN 0.508 nan 8.300 nan 0.000 0.475 187 S N 0.599 116.467 115.700 0.280 0.000 2.540 187 S HA 0.833 5.303 4.470 0.000 0.000 0.275 187 S C -1.996 172.740 174.600 0.226 0.000 1.123 187 S CA -0.547 57.716 58.200 0.104 0.000 0.907 187 S CB 1.697 64.912 63.200 0.024 0.000 1.081 187 S HN 0.886 nan 8.310 nan 0.000 0.476 188 V N 4.547 124.590 119.914 0.214 0.000 2.555 188 V HA 0.618 4.738 4.120 0.000 0.000 0.302 188 V C -2.068 174.140 176.094 0.189 0.000 1.038 188 V CA -1.960 60.469 62.300 0.216 0.000 0.887 188 V CB 1.677 33.682 31.823 0.305 0.000 0.991 188 V HN 0.873 nan 8.190 nan 0.000 0.434 189 P HA -0.001 nan 4.420 nan 0.000 0.271 189 P C -0.770 176.669 177.300 0.232 0.000 1.244 189 P CA -0.231 62.978 63.100 0.182 0.000 0.793 189 P CB 0.415 32.189 31.700 0.123 0.000 0.984 190 Y N 1.646 122.018 120.300 0.119 0.000 2.697 190 Y HA 0.135 4.685 4.550 0.000 0.000 0.349 190 Y C 0.997 176.938 175.900 0.069 0.000 1.120 190 Y CA -0.264 57.879 58.100 0.072 0.000 1.468 190 Y CB -0.369 38.048 38.460 -0.071 0.000 1.182 190 Y HN 0.110 nan 8.280 nan 0.000 0.525 191 V N 3.929 123.717 119.914 -0.211 0.000 3.620 191 V HA 0.369 4.489 4.120 0.000 0.000 0.286 191 V C 1.103 176.972 176.094 -0.374 0.000 1.288 191 V CA 0.151 62.321 62.300 -0.217 0.000 1.178 191 V CB -1.226 30.628 31.823 0.051 0.000 0.986 191 V HN 0.911 nan 8.190 nan 0.000 0.431 192 G N -0.006 108.223 108.800 -0.952 0.000 2.554 192 G HA2 0.322 4.282 3.960 0.000 0.000 0.238 192 G HA3 0.322 4.282 3.960 0.000 0.000 0.238 192 G C 0.549 175.246 174.900 -0.339 0.000 1.259 192 G CA -0.273 44.526 45.100 -0.503 0.000 0.843 192 G HN 0.373 nan 8.290 nan 0.000 0.582 193 L N 1.015 122.167 121.223 -0.117 0.000 2.179 193 L HA 0.129 4.469 4.340 0.000 0.000 0.208 193 L C 2.222 179.059 176.870 -0.054 0.000 1.096 193 L CA 0.994 55.782 54.840 -0.087 0.000 0.779 193 L CB -0.521 41.497 42.059 -0.068 0.000 0.922 193 L HN 0.618 nan 8.230 nan 0.000 0.443 194 A N -0.788 122.021 122.820 -0.018 0.000 2.829 194 A HA 0.315 4.635 4.320 0.000 0.000 0.248 194 A C 1.511 179.116 177.584 0.035 0.000 1.654 194 A CA 0.107 52.135 52.037 -0.015 0.000 0.860 194 A CB 0.192 19.169 19.000 -0.039 0.000 1.696 194 A HN 0.014 nan 8.150 nan 0.000 0.576 195 S N -1.106 114.560 115.700 -0.056 0.000 2.478 195 S HA 0.472 4.942 4.470 0.000 0.000 0.222 195 S C 0.615 175.106 174.600 -0.182 0.000 1.008 195 S CA 0.626 58.764 58.200 -0.102 0.000 0.928 195 S CB -0.101 62.973 63.200 -0.211 0.000 0.781 195 S HN 1.149 nan 8.310 nan 0.000 0.518 196 A N 0.154 122.885 122.820 -0.147 0.000 2.567 196 A HA 0.748 5.068 4.320 0.000 0.000 0.289 196 A C -2.047 175.588 177.584 0.085 0.000 1.177 196 A CA -0.690 51.256 52.037 -0.151 0.000 0.694 196 A CB 0.554 19.494 19.000 -0.099 0.000 1.292 196 A HN 0.154 nan 8.150 nan 0.000 0.425 197 Y N 1.057 121.515 120.300 0.262 0.000 2.330 197 Y HA 0.358 4.908 4.550 0.000 0.000 0.336 197 Y C 0.601 176.708 175.900 0.346 0.000 1.036 197 Y CA -0.944 57.295 58.100 0.232 0.000 1.125 197 Y CB 1.215 39.790 38.460 0.190 0.000 1.194 197 Y HN 0.597 nan 8.280 nan 0.000 0.469 198 N N 3.752 122.687 118.700 0.391 0.000 2.521 198 N HA 0.045 4.785 4.740 0.000 0.000 0.236 198 N C -0.126 175.502 175.510 0.197 0.000 1.067 198 N CA -0.122 53.177 53.050 0.415 0.000 0.939 198 N CB 0.356 39.042 38.487 0.332 0.000 1.201 198 N HN 0.755 nan 8.380 nan 0.000 0.511 199 Y N 1.123 121.523 120.300 0.167 0.000 2.632 199 Y HA 0.037 4.587 4.550 0.000 0.000 0.301 199 Y C -0.167 175.459 175.900 -0.457 0.000 1.172 199 Y CA 0.685 58.705 58.100 -0.134 0.000 1.328 199 Y CB 0.101 38.459 38.460 -0.171 0.000 1.016 199 Y HN 0.378 nan 8.280 nan 0.000 0.529 200 F N -1.330 118.736 119.950 0.192 0.000 2.556 200 F HA 0.399 4.926 4.527 0.000 0.000 0.314 200 F C -1.070 174.826 175.800 0.161 0.000 1.106 200 F CA -1.667 56.402 58.000 0.115 0.000 0.911 200 F CB 1.544 40.583 39.000 0.065 0.000 1.190 200 F HN -0.300 nan 8.300 nan 0.000 0.448 201 Y N 2.328 122.687 120.300 0.097 0.000 2.298 201 Y HA 0.314 4.865 4.550 0.000 0.000 0.322 201 Y C -1.270 174.541 175.900 -0.148 0.000 1.138 201 Y CA -1.776 56.326 58.100 0.003 0.000 1.127 201 Y CB 1.301 39.731 38.460 -0.050 0.000 1.178 201 Y HN 0.634 nan 8.280 nan 0.000 0.428 202 D N 4.079 124.211 120.400 -0.446 0.000 2.639 202 D HA 0.545 5.185 4.640 0.000 0.000 0.233 202 D C 0.028 175.917 176.300 -0.686 0.000 1.161 202 D CA 0.474 54.208 54.000 -0.443 0.000 1.003 202 D CB -0.132 40.619 40.800 -0.083 0.000 1.034 202 D HN 0.833 nan 8.370 nan 0.000 0.514 203 G N 0.499 108.487 108.800 -1.353 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 -1.682 172.707 174.900 -0.851 0.000 1.341 203 G CA -0.771 43.679 45.100 -1.084 0.000 0.784 203 G HN 0.182 nan 8.290 nan 0.000 0.497 204 Y N -1.022 119.356 120.300 0.131 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 58.128 58.100 0.263 0.000 1.116 204 Y CB 2.296 40.849 38.460 0.156 0.000 1.308 204 Y HN 0.535 nan 8.280 nan 0.000 0.502 205 S N -0.849 115.153 115.700 0.504 0.000 2.501 205 S HA 0.088 4.558 4.470 0.000 0.000 0.220 205 S C -0.067 174.812 174.600 0.466 0.000 0.997 205 S CA 0.805 59.236 58.200 0.384 0.000 0.919 205 S CB -0.478 62.882 63.200 0.266 0.000 0.778 205 S HN 0.826 nan 8.310 nan 0.000 0.523 206 H N -0.840 118.348 119.070 0.197 0.000 2.917 206 H HA 0.352 4.908 4.556 0.000 0.000 0.299 206 H C -2.215 173.178 175.328 0.107 0.000 1.418 206 H CA -1.217 54.908 56.048 0.128 0.000 1.138 206 H CB -0.445 29.362 29.762 0.076 0.000 1.830 206 H HN -0.010 nan 8.280 nan 0.000 0.514 207 D N 1.313 121.694 120.400 -0.032 0.000 2.608 207 D HA 0.119 4.759 4.640 0.000 0.000 0.224 207 D C -0.538 175.575 176.300 -0.311 0.000 1.123 207 D CA 0.336 54.247 54.000 -0.149 0.000 1.030 207 D CB 0.342 41.112 40.800 -0.049 0.000 1.093 207 D HN 0.396 nan 8.370 nan 0.000 0.497 208 D N -0.388 119.675 120.400 -0.562 0.000 2.217 208 D HA 0.364 5.005 4.640 0.000 0.000 0.248 208 D C 0.787 176.889 176.300 -0.330 0.000 1.008 208 D CA -0.808 52.906 54.000 -0.477 0.000 0.914 208 D CB 1.589 41.976 40.800 -0.688 0.000 1.182 208 D HN 0.080 nan 8.370 nan 0.000 0.451 209 A N 2.141 124.835 122.820 -0.210 0.000 2.123 209 A HA 0.040 4.360 4.320 0.000 0.000 0.214 209 A C 1.148 178.637 177.584 -0.158 0.000 1.152 209 A CA 0.701 52.628 52.037 -0.183 0.000 0.728 209 A CB 0.009 18.938 19.000 -0.117 0.000 0.814 209 A HN 0.542 nan 8.150 nan 0.000 0.464 210 E N -0.581 119.548 120.200 -0.120 0.000 2.714 210 E HA 0.088 4.438 4.350 0.000 0.000 0.219 210 E C 0.147 176.743 176.600 -0.006 0.000 0.979 210 E CA 0.015 56.384 56.400 -0.051 0.000 1.092 210 E CB 0.129 29.819 29.700 -0.016 0.000 1.049 210 E HN 0.354 nan 8.360 nan 0.000 0.487 211 T N 0.825 115.356 114.554 -0.037 0.000 2.813 211 T HA 0.059 4.409 4.350 0.000 0.000 0.297 211 T C 0.453 175.293 174.700 0.234 0.000 1.036 211 T CA -0.260 61.911 62.100 0.118 0.000 1.044 211 T CB 0.757 69.704 68.868 0.133 0.000 0.993 211 T HN -0.165 nan 8.240 nan 0.000 0.535 212 Q N 1.613 121.571 119.800 0.264 0.000 2.392 212 Q HA 0.171 4.511 4.340 0.000 0.000 0.262 212 Q C -0.793 175.448 176.000 0.403 0.000 1.003 212 Q CA 0.172 56.141 55.803 0.276 0.000 0.888 212 Q CB 0.646 29.493 28.738 0.183 0.000 1.260 212 Q HN 0.764 nan 8.270 nan 0.000 0.435 213 Y N -0.740 119.676 120.300 0.193 0.000 2.457 213 Y HA 0.444 4.994 4.550 0.000 0.000 0.333 213 Y C 1.210 177.076 175.900 -0.057 0.000 1.119 213 Y CA 0.572 58.646 58.100 -0.043 0.000 1.143 213 Y CB 1.313 39.762 38.460 -0.018 0.000 1.230 213 Y HN 0.795 nan 8.280 nan 0.000 0.469 214 G N 4.044 112.437 108.800 -0.678 0.000 2.779 214 G HA2 -0.366 3.594 3.960 0.000 0.000 0.230 214 G HA3 -0.366 3.594 3.960 0.000 0.000 0.230 214 G C 0.172 175.011 174.900 -0.102 0.000 1.243 214 G CA 0.380 45.182 45.100 -0.497 0.000 0.769 214 G HN 0.748 nan 8.290 nan 0.000 0.516 215 I N 2.770 123.318 120.570 -0.037 0.000 2.436 215 I HA 0.397 4.567 4.170 0.000 0.000 0.289 215 I C 0.504 176.616 176.117 -0.008 0.000 1.083 215 I CA 0.421 61.706 61.300 -0.025 0.000 1.372 215 I CB 1.044 39.047 38.000 0.004 0.000 1.408 215 I HN 0.208 nan 8.210 nan 0.000 0.516 216 T N 5.006 119.514 114.554 -0.076 0.000 2.907 216 T HA 0.217 4.567 4.350 0.000 0.000 0.290 216 T C 0.629 175.251 174.700 -0.130 0.000 1.066 216 T CA -0.538 61.477 62.100 -0.142 0.000 1.012 216 T CB 2.042 70.657 68.868 -0.421 0.000 1.184 216 T HN 0.405 nan 8.240 nan 0.000 0.522 217 V N 0.413 120.252 119.914 -0.126 0.000 3.499 217 V HA 0.337 4.457 4.120 0.000 0.000 0.308 217 V C 0.278 176.320 176.094 -0.088 0.000 1.319 217 V CA 0.195 62.448 62.300 -0.078 0.000 1.194 217 V CB -1.480 30.284 31.823 -0.100 0.000 1.072 217 V HN 0.580 nan 8.190 nan 0.000 0.426 218 L N -2.123 119.025 121.223 -0.125 0.000 3.083 218 L HA 0.711 5.051 4.340 0.000 0.000 0.286 218 L C 0.401 177.248 176.870 -0.038 0.000 1.307 218 L CA 0.231 55.029 54.840 -0.070 0.000 0.897 218 L CB -0.279 41.722 42.059 -0.097 0.000 1.306 218 L HN 0.084 nan 8.230 nan 0.000 0.569 219 N N -0.803 117.830 118.700 -0.110 0.000 2.036 219 N HA -0.014 4.726 4.740 0.000 0.000 0.224 219 N C -0.658 174.641 175.510 -0.353 0.000 1.381 219 N CA -0.132 52.729 53.050 -0.314 0.000 0.746 219 N CB 0.583 38.797 38.487 -0.455 0.000 1.213 219 N HN 0.433 nan 8.380 nan 0.000 0.524 220 H N 1.107 120.024 119.070 -0.255 0.000 2.819 220 H HA 0.221 4.777 4.556 0.000 0.000 0.303 220 H C 0.498 175.710 175.328 -0.194 0.000 1.058 220 H CA 0.520 56.430 56.048 -0.230 0.000 1.471 220 H CB 0.914 30.572 29.762 -0.172 0.000 1.480 220 H HN 0.096 nan 8.280 nan 0.000 0.517 221 M N 3.769 123.251 119.600 -0.198 0.000 2.576 221 M HA 0.184 4.664 4.480 0.000 0.000 0.322 221 M C 0.928 177.271 176.300 0.072 0.000 1.184 221 M CA 0.258 55.542 55.300 -0.027 0.000 0.967 221 M CB 0.951 33.510 32.600 -0.068 0.000 1.372 221 M HN 0.906 nan 8.290 nan 0.000 0.509 222 G N 0.698 109.524 108.800 0.045 0.000 2.512 222 G HA2 -0.136 3.824 3.960 0.000 0.000 0.210 222 G HA3 -0.136 3.824 3.960 0.000 0.000 0.210 222 G C -0.679 173.972 174.900 -0.414 0.000 1.295 222 G CA -0.274 44.730 45.100 -0.160 0.000 0.934 222 G HN 0.420 nan 8.290 nan 0.000 0.554 223 S N -1.480 113.849 115.700 -0.619 0.000 2.567 223 S HA 0.721 5.191 4.470 0.000 0.000 0.270 223 S C -0.970 173.330 174.600 -0.501 0.000 1.152 223 S CA 0.605 58.486 58.200 -0.531 0.000 0.835 223 S CB 1.493 64.485 63.200 -0.347 0.000 1.115 223 S HN 1.708 nan 8.310 nan 0.000 0.459 224 M N 3.258 122.668 119.600 -0.316 0.000 2.378 224 M HA 0.807 5.287 4.480 0.000 0.000 0.289 224 M C -1.639 174.436 176.300 -0.376 0.000 1.136 224 M CA -0.401 54.719 55.300 -0.300 0.000 0.917 224 M CB 1.904 34.435 32.600 -0.114 0.000 1.669 224 M HN 0.809 nan 8.290 nan 0.000 0.461 225 A N 4.115 126.677 122.820 -0.430 0.000 2.331 225 A HA 0.843 5.163 4.320 0.000 0.000 0.320 225 A C -1.792 175.675 177.584 -0.195 0.000 1.138 225 A CA -0.440 51.482 52.037 -0.193 0.000 0.790 225 A CB 0.556 19.477 19.000 -0.132 0.000 1.206 225 A HN 0.767 nan 8.150 nan 0.000 0.470 226 F N 1.400 121.636 119.950 0.476 0.000 2.522 226 F HA 0.825 5.352 4.527 0.000 0.000 0.324 226 F C 0.675 176.645 175.800 0.284 0.000 1.077 226 F CA -0.444 57.764 58.000 0.347 0.000 0.944 226 F CB 2.199 41.351 39.000 0.253 0.000 1.175 226 F HN 0.828 nan 8.300 nan 0.000 0.468 227 R N 1.491 122.120 120.500 0.216 0.000 2.716 227 R HA 0.684 5.024 4.340 0.000 0.000 0.271 227 R C -2.200 174.085 176.300 -0.024 0.000 1.028 227 R CA -0.870 55.238 56.100 0.015 0.000 0.883 227 R CB 1.326 31.321 30.300 -0.509 0.000 1.250 227 R HN 0.653 nan 8.270 nan 0.000 0.465 228 I N 2.255 122.811 120.570 -0.022 0.000 2.428 228 I HA 0.176 4.346 4.170 0.000 0.000 0.296 228 I C 0.911 177.054 176.117 0.043 0.000 0.985 228 I CA -0.824 60.453 61.300 -0.038 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 4.160 124.118 119.914 0.074 0.000 2.878 229 V HA -0.073 4.047 4.120 0.000 0.000 0.250 229 V C 0.688 176.903 176.094 0.201 0.000 1.075 229 V CA 0.658 63.071 62.300 0.187 0.000 1.096 229 V CB -0.812 31.125 31.823 0.190 0.000 0.724 229 V HN 0.724 nan 8.190 nan 0.000 0.467 230 N N 1.276 120.014 118.700 0.063 0.000 2.441 230 N HA 0.061 4.801 4.740 0.000 0.000 0.251 230 N C 0.281 175.763 175.510 -0.046 0.000 1.242 230 N CA 0.152 53.211 53.050 0.016 0.000 0.898 230 N CB 0.309 38.779 38.487 -0.029 0.000 1.100 230 N HN 0.332 nan 8.380 nan 0.000 0.443 231 E N 0.543 120.736 120.200 -0.012 0.000 2.405 231 E HA 0.027 4.377 4.350 0.000 0.000 0.253 231 E C -0.119 176.380 176.600 -0.169 0.000 1.257 231 E CA -0.230 56.128 56.400 -0.070 0.000 0.960 231 E CB 0.156 29.831 29.700 -0.041 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 -0.396 174.846 175.328 -0.143 0.000 1.109 232 H CA -0.592 55.343 56.048 -0.188 0.000 1.352 232 H CB 0.704 30.344 29.762 -0.204 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 -0.172 0.000 2.506 233 D HA -0.020 4.620 4.640 0.000 0.000 0.272 233 D C 1.129 177.347 176.300 -0.136 0.000 1.214 233 D CA -0.534 53.343 54.000 -0.206 0.000 1.067 233 D CB 0.856 41.450 40.800 -0.343 0.000 1.117 233 D HN 0.901 nan 8.370 nan 0.000 0.578 234 E N -0.256 119.840 120.200 -0.172 0.000 2.106 234 E HA -0.126 4.224 4.350 0.000 0.000 0.192 234 E C 0.607 177.120 176.600 -0.145 0.000 0.984 234 E CA 0.757 57.107 56.400 -0.083 0.000 0.806 234 E CB 0.128 29.814 29.700 -0.023 0.000 0.750 234 E HN 0.496 nan 8.360 nan 0.000 0.458 235 H N -0.400 118.602 119.070 -0.113 0.000 2.497 235 H HA 0.430 4.986 4.556 0.000 0.000 0.331 235 H C -0.333 174.938 175.328 -0.096 0.000 1.457 235 H CA -0.676 55.299 56.048 -0.121 0.000 1.459 235 H CB 0.518 30.175 29.762 -0.176 0.000 1.728 235 H HN -0.147 nan 8.280 nan 0.000 0.691 236 K N 0.004 120.470 120.400 0.108 0.000 2.156 236 K HA 0.345 4.665 4.320 0.000 0.000 0.250 236 K C -1.174 175.491 176.600 0.109 0.000 0.955 236 K CA -0.570 55.730 56.287 0.021 0.000 0.855 236 K CB 1.490 33.979 32.500 -0.018 0.000 1.101 236 K HN 0.694 nan 8.250 nan 0.000 0.434 237 T N 3.237 117.814 114.554 0.038 0.000 2.928 237 T HA 0.347 4.697 4.350 0.000 0.000 0.296 237 T C -1.232 173.457 174.700 -0.017 0.000 1.000 237 T CA -0.686 61.441 62.100 0.044 0.000 0.989 237 T CB 0.904 69.812 68.868 0.068 0.000 1.005 237 T HN 0.279 nan 8.240 nan 0.000 0.442 238 L N 3.600 124.809 121.223 -0.023 0.000 2.275 238 L HA 0.599 4.939 4.340 0.000 0.000 0.288 238 L C -0.332 176.514 176.870 -0.040 0.000 1.046 238 L CA -0.314 54.501 54.840 -0.040 0.000 0.805 238 L CB 1.413 43.447 42.059 -0.043 0.000 1.193 238 L HN 0.420 nan 8.230 nan 0.000 0.426 239 V N 3.793 123.677 119.914 -0.049 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 61.347 62.300 -0.050 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 -1.209 175.314 176.600 -0.129 0.000 0.947 240 K CA -0.471 55.749 56.287 -0.112 0.000 0.819 240 K CB 1.340 33.781 32.500 -0.098 0.000 1.109 240 K HN 0.630 nan 8.250 nan 0.000 0.429 241 I N 4.520 124.954 120.570 -0.226 0.000 2.336 241 I HA 0.341 4.511 4.170 0.000 0.000 0.292 241 I C -0.047 175.877 176.117 -0.322 0.000 0.991 241 I CA -0.742 60.389 61.300 -0.282 0.000 1.227 241 I CB 1.470 39.135 38.000 -0.558 0.000 1.366 241 I HN 0.498 nan 8.210 nan 0.000 0.466 242 R N 5.185 125.569 120.500 -0.194 0.000 2.360 242 R HA 0.547 4.887 4.340 0.000 0.000 0.318 242 R C -1.222 174.925 176.300 -0.254 0.000 0.950 242 R CA -0.676 55.260 56.100 -0.273 0.000 0.837 242 R CB 2.107 32.322 30.300 -0.142 0.000 1.165 242 R HN 0.336 nan 8.270 nan 0.000 0.458 243 V N 4.952 124.637 119.914 -0.382 0.000 2.383 243 V HA 0.285 4.405 4.120 0.000 0.000 0.275 243 V C -0.676 175.241 176.094 -0.295 0.000 1.036 243 V CA -0.535 61.655 62.300 -0.183 0.000 0.889 243 V CB 0.625 32.322 31.823 -0.210 0.000 0.985 243 V HN 0.572 nan 8.190 nan 0.000 0.459 244 Y N 3.464 123.821 120.300 0.095 0.000 2.387 244 Y HA 0.554 5.104 4.550 0.000 0.000 0.336 244 Y C 0.295 176.292 175.900 0.163 0.000 1.067 244 Y CA -0.541 57.611 58.100 0.087 0.000 1.114 244 Y CB 1.324 39.788 38.460 0.007 0.000 1.208 244 Y HN 0.630 nan 8.280 nan 0.000 0.458 245 H N 3.794 122.940 119.070 0.127 0.000 2.589 245 H HA 0.514 5.070 4.556 0.000 0.000 0.351 245 H C -1.459 173.798 175.328 -0.118 0.000 1.074 245 H CA -0.975 55.051 56.048 -0.038 0.000 1.203 245 H CB 1.561 31.341 29.762 0.029 0.000 1.558 245 H HN 0.817 nan 8.280 nan 0.000 0.522 246 R N 3.533 123.603 120.500 -0.717 0.000 2.439 246 R HA 0.583 4.923 4.340 0.000 0.000 0.310 246 R C -1.123 174.716 176.300 -0.769 0.000 0.955 246 R CA -0.726 55.055 56.100 -0.533 0.000 0.853 246 R CB 1.197 31.294 30.300 -0.339 0.000 1.171 246 R HN 0.668 nan 8.270 nan 0.000 0.449 247 A N 4.764 127.229 122.820 -0.592 0.000 2.409 247 A HA 0.327 4.647 4.320 0.000 0.000 0.262 247 A C -0.666 176.699 177.584 -0.365 0.000 1.113 247 A CA -0.317 51.375 52.037 -0.576 0.000 0.790 247 A CB 0.315 18.794 19.000 -0.868 0.000 1.046 247 A HN 0.793 nan 8.150 nan 0.000 0.496 248 K N 1.460 121.674 120.400 -0.309 0.000 2.422 248 K HA 0.609 4.930 4.320 0.000 0.000 0.251 248 K C -0.907 175.440 176.600 -0.423 0.000 0.933 248 K CA -0.913 55.102 56.287 -0.454 0.000 0.798 248 K CB 1.129 33.250 32.500 -0.631 0.000 1.238 248 K HN 0.848 nan 8.250 nan 0.000 0.428 249 H N -0.977 118.104 119.070 0.019 0.000 2.960 249 H HA -0.112 4.444 4.556 0.000 0.000 0.325 249 H C -0.725 174.631 175.328 0.047 0.000 1.301 249 H CA -0.122 55.942 56.048 0.027 0.000 1.190 249 H CB -1.655 28.132 29.762 0.041 0.000 1.462 249 H HN 0.317 nan 8.280 nan 0.000 0.442 250 V N 0.799 120.774 119.914 0.102 0.000 2.686 250 V HA 0.177 4.297 4.120 0.000 0.000 0.295 250 V C 0.777 176.834 176.094 -0.062 0.000 1.055 250 V CA 0.313 62.660 62.300 0.079 0.000 1.050 250 V CB 1.701 33.526 31.823 0.004 0.000 0.984 250 V HN 0.452 nan 8.190 nan 0.000 0.482 251 E N 2.128 122.247 120.200 -0.135 0.000 2.278 251 E HA 0.702 5.052 4.350 0.000 0.000 0.272 251 E C -1.030 175.137 176.600 -0.721 0.000 0.890 251 E CA -0.492 55.610 56.400 -0.496 0.000 0.770 251 E CB 1.895 31.311 29.700 -0.473 0.000 1.212 251 E HN 0.881 nan 8.360 nan 0.000 0.415 252 A N 4.519 126.792 122.820 -0.910 0.000 2.371 252 A HA 0.696 5.016 4.320 0.000 0.000 0.311 252 A C -1.513 175.722 177.584 -0.582 0.000 1.068 252 A CA -0.648 50.977 52.037 -0.686 0.000 0.744 252 A CB 1.050 19.326 19.000 -1.207 0.000 1.239 252 A HN 0.566 nan 8.150 nan 0.000 0.435 253 W N 1.774 123.138 121.300 0.107 0.000 2.781 253 W HA 0.486 5.146 4.660 0.000 0.000 0.345 253 W C -0.292 176.372 176.519 0.241 0.000 1.085 253 W CA -0.786 56.669 57.345 0.184 0.000 1.198 253 W CB 1.143 30.759 29.460 0.260 0.000 1.423 253 W HN 0.589 nan 8.180 nan 0.000 0.532 254 I N 1.658 122.475 120.570 0.413 0.000 7.874 254 I HA -0.216 3.954 4.170 0.000 0.000 0.126 254 I C -2.196 174.050 176.117 0.215 0.000 1.833 254 I CA -0.291 61.166 61.300 0.262 0.000 2.070 254 I CB -1.857 36.259 38.000 0.194 0.000 3.702 254 I HN -0.039 nan 8.210 nan 0.000 0.179 255 P HA 0.293 nan 4.420 nan 0.000 0.269 255 P C -0.158 177.130 177.300 -0.020 0.000 1.215 255 P CA 0.191 63.347 63.100 0.093 0.000 0.780 255 P CB 0.833 32.580 31.700 0.078 0.000 0.898 256 R N 0.773 121.213 120.500 -0.101 0.000 2.905 256 R HA 0.801 5.141 4.340 0.000 0.000 0.260 256 R C -0.551 175.685 176.300 -0.107 0.000 1.086 256 R CA -1.340 54.685 56.100 -0.124 0.000 0.978 256 R CB 0.707 30.881 30.300 -0.211 0.000 1.215 256 R HN 0.373 nan 8.270 nan 0.000 0.480 257 A N 1.865 124.632 122.820 -0.089 0.000 2.511 257 A HA 0.334 4.654 4.320 0.000 0.000 0.242 257 A C -1.891 175.662 177.584 -0.051 0.000 1.069 257 A CA -0.892 51.106 52.037 -0.065 0.000 0.763 257 A CB -0.655 18.311 19.000 -0.058 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 -0.124 177.168 177.300 -0.014 0.000 1.230 258 P CA -0.473 62.613 63.100 -0.022 0.000 0.788 258 P CB 0.396 32.082 31.700 -0.023 0.000 0.949 259 R N 0.933 121.436 120.500 0.005 0.000 2.449 259 R HA 0.258 4.598 4.340 0.000 0.000 0.296 259 R C 0.820 177.057 176.300 -0.106 0.000 1.047 259 R CA 0.184 56.252 56.100 -0.053 0.000 1.018 259 R CB 0.132 30.357 30.300 -0.125 0.000 0.962 259 R HN 0.584 nan 8.270 nan 0.000 0.428 260 A N 5.907 128.643 122.820 -0.140 0.000 1.938 260 A HA 0.204 4.524 4.320 0.000 0.000 0.207 260 A C 0.570 178.048 177.584 -0.178 0.000 1.292 260 A CA 0.101 52.055 52.037 -0.139 0.000 0.700 260 A CB 0.080 18.999 19.000 -0.134 0.000 0.947 260 A HN 0.558 nan 8.150 nan 0.000 0.476 261 L N 0.821 121.898 121.223 -0.243 0.000 2.454 261 L HA 0.328 4.668 4.340 0.000 0.000 0.256 261 L C -2.164 174.562 176.870 -0.240 0.000 1.136 261 L CA -2.219 52.487 54.840 -0.223 0.000 0.804 261 L CB 0.144 42.014 42.059 -0.313 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 -1.379 175.851 177.300 -0.118 0.000 1.240 262 P CA -0.057 62.977 63.100 -0.111 0.000 0.791 262 P CB 0.391 32.094 31.700 0.005 0.000 0.978 263 Y N -0.551 119.794 120.300 0.075 0.000 2.376 263 Y HA 0.286 4.836 4.550 0.000 0.000 0.325 263 Y C 1.972 177.916 175.900 0.074 0.000 1.199 263 Y CA 0.234 58.382 58.100 0.081 0.000 1.206 263 Y CB 1.455 39.951 38.460 0.060 0.000 1.229 263 Y HN 0.404 nan 8.280 nan 0.000 0.480 264 T N -3.570 111.140 114.554 0.260 0.000 3.010 264 T HA 0.225 4.575 4.350 0.000 0.000 0.252 264 T C 0.222 174.998 174.700 0.127 0.000 0.963 264 T CA 0.097 62.291 62.100 0.156 0.000 0.952 264 T CB 0.314 69.251 68.868 0.115 0.000 1.182 264 T HN 0.396 nan 8.240 nan 0.000 0.495 265 S N -0.304 115.476 115.700 0.134 0.000 2.546 265 S HA 0.665 5.135 4.470 0.000 0.000 0.274 265 S C -1.106 173.522 174.600 0.047 0.000 1.121 265 S CA -0.872 57.376 58.200 0.080 0.000 0.887 265 S CB 1.243 64.491 63.200 0.079 0.000 1.094 265 S HN 0.403 nan 8.310 nan 0.000 0.474 266 I N 3.482 124.060 120.570 0.013 0.000 2.587 266 I HA 0.313 4.483 4.170 0.000 0.000 0.284 266 I C 1.475 177.577 176.117 -0.026 0.000 1.134 266 I CA 1.592 62.877 61.300 -0.026 0.000 1.410 266 I CB 0.494 38.477 38.000 -0.028 0.000 1.392 266 I HN 1.084 nan 8.210 nan 0.000 0.545 267 G N 5.066 113.838 108.800 -0.047 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 0.182 175.068 174.900 -0.023 0.000 0.979 267 G CA -0.202 44.862 45.100 -0.061 0.000 0.641 267 G HN 0.578 nan 8.290 nan 0.000 0.530 268 R N -0.229 120.291 120.500 0.035 0.000 2.854 268 R HA 0.715 5.055 4.340 0.000 0.000 0.271 268 R C 1.003 177.388 176.300 0.140 0.000 0.996 268 R CA -0.129 56.019 56.100 0.081 0.000 0.961 268 R CB 0.333 30.695 30.300 0.103 0.000 1.182 268 R HN 0.458 nan 8.270 nan 0.000 0.479 269 T N -2.529 112.132 114.554 0.179 0.000 3.113 269 T HA 0.000 4.350 4.350 0.000 0.000 0.256 269 T C 0.309 175.164 174.700 0.258 0.000 1.131 269 T CA -0.261 61.986 62.100 0.245 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 3.068 121.885 118.700 0.195 0.000 2.293 270 N HA 0.080 4.820 4.740 0.000 0.000 0.253 270 N C -0.455 175.171 175.510 0.194 0.000 1.248 270 N CA 0.242 53.367 53.050 0.125 0.000 0.845 270 N CB -0.010 38.512 38.487 0.058 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 38.796 38.460 -0.006 0.000 1.258 271 Y HN 0.353 nan 8.280 nan 0.000 0.478 272 P HA 0.147 nan 4.420 nan 0.000 0.275 272 P C -1.254 176.094 177.300 0.080 0.000 1.228 272 P CA -0.497 62.655 63.100 0.086 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 0.160 176.790 176.600 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 -0.099 118.634 118.700 0.055 0.000 2.607 274 N HA -0.214 4.526 4.740 0.000 0.000 0.285 274 N C -0.688 174.857 175.510 0.057 0.000 1.151 274 N CA 0.506 53.585 53.050 0.048 0.000 0.749 274 N CB -0.820 37.686 38.487 0.032 0.000 0.923 274 N HN 0.623 nan 8.380 nan 0.000 0.552 275 T N -0.154 114.446 114.554 0.077 0.000 2.893 275 T HA 0.376 4.726 4.350 0.000 0.000 0.279 275 T C -0.116 174.607 174.700 0.039 0.000 0.991 275 T CA -0.552 61.590 62.100 0.070 0.000 0.950 275 T CB 1.095 70.034 68.868 0.119 0.000 1.223 275 T HN 0.315 nan 8.240 nan 0.000 0.585 276 E N 0.895 121.107 120.200 0.020 0.000 2.249 276 E HA 0.433 4.783 4.350 0.000 0.000 0.263 276 E C -2.446 174.152 176.600 -0.004 0.000 0.950 276 E CA -2.164 54.242 56.400 0.009 0.000 0.827 276 E CB 1.130 30.833 29.700 0.006 0.000 1.220 276 E HN 0.408 nan 8.360 nan 0.000 0.411 277 P HA -0.085 nan 4.420 nan 0.000 0.262 277 P C 0.191 177.477 177.300 -0.023 0.000 1.182 277 P CA 0.160 63.251 63.100 -0.015 0.000 0.761 277 P CB 0.581 32.275 31.700 -0.009 0.000 0.795 278 V N 4.029 123.921 119.914 -0.036 0.000 3.354 278 V HA 0.145 4.265 4.120 0.000 0.000 0.258 278 V C 0.627 176.701 176.094 -0.033 0.000 1.159 278 V CA 0.426 62.701 62.300 -0.042 0.000 1.125 278 V CB -0.341 31.442 31.823 -0.067 0.000 0.774 278 V HN 0.336 nan 8.190 nan 0.000 0.464 279 I N 2.059 122.611 120.570 -0.029 0.000 2.325 279 I HA 0.262 4.432 4.170 0.000 0.000 0.291 279 I C 0.417 176.524 176.117 -0.017 0.000 1.019 279 I CA -0.232 61.054 61.300 -0.023 0.000 1.302 279 I CB 0.905 38.891 38.000 -0.023 0.000 1.401 279 I HN 0.054 nan 8.210 nan 0.000 0.485 280 K N 6.346 126.738 120.400 -0.013 0.000 2.453 280 K HA -0.011 4.309 4.320 0.000 0.000 0.280 280 K C 0.176 176.770 176.600 -0.009 0.000 1.045 280 K CA 0.212 56.494 56.287 -0.009 0.000 1.059 280 K CB 0.429 32.926 32.500 -0.006 0.000 0.901 280 K HN 0.449 nan 8.250 nan 0.000 0.475 281 K N 3.968 124.363 120.400 -0.008 0.000 2.350 281 K HA 0.046 4.367 4.320 0.000 0.000 0.279 281 K C -0.104 176.491 176.600 -0.009 0.000 1.027 281 K CA -0.362 55.919 56.287 -0.009 0.000 0.969 281 K CB 0.652 33.147 32.500 -0.008 0.000 0.954 281 K HN 0.422 nan 8.250 nan 0.000 0.474 282 R N 2.892 123.385 120.500 -0.011 0.000 2.679 282 R HA -0.042 4.298 4.340 0.000 0.000 0.268 282 R C 0.179 176.473 176.300 -0.011 0.000 1.044 282 R CA 0.344 56.437 56.100 -0.012 0.000 1.105 282 R CB 0.469 30.756 30.300 -0.021 0.000 0.989 282 R HN 0.526 nan 8.270 nan 0.000 0.447 283 K N 2.232 122.627 120.400 -0.009 0.000 2.229 283 K HA 0.234 4.554 4.320 0.000 0.000 0.247 283 K C -0.423 176.170 176.600 -0.013 0.000 1.117 283 K CA 0.107 56.389 56.287 -0.008 0.000 1.036 283 K CB 0.070 32.569 32.500 -0.002 0.000 1.654 283 K HN 0.862 nan 8.250 nan 0.000 0.405 284 G N 2.050 110.838 108.800 -0.019 0.000 2.346 284 G HA2 -0.131 3.829 3.960 0.000 0.000 0.294 284 G HA3 -0.131 3.829 3.960 0.000 0.000 0.294 284 G C -1.307 173.570 174.900 -0.037 0.000 1.294 284 G CA -0.973 44.110 45.100 -0.028 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 -0.050 0.000 2.335 285 D HA 0.151 4.791 4.640 0.000 0.000 0.236 285 D C 1.836 178.095 176.300 -0.068 0.000 1.297 285 D CA -0.040 53.925 54.000 -0.059 0.000 0.906 285 D CB 0.883 41.629 40.800 -0.091 0.000 1.164 285 D HN 0.339 nan 8.370 nan 0.000 0.469 286 I N 0.541 121.073 120.570 -0.063 0.000 2.394 286 I HA -0.250 3.920 4.170 0.000 0.000 0.251 286 I C 1.645 177.697 176.117 -0.108 0.000 1.136 286 I CA 1.202 62.462 61.300 -0.066 0.000 1.425 286 I CB 0.176 38.146 38.000 -0.050 0.000 1.079 286 I HN 0.221 nan 8.210 nan 0.000 0.425 287 K N 0.494 120.815 120.400 -0.131 0.000 2.439 287 K HA 0.034 4.354 4.320 0.000 0.000 0.197 287 K C 0.857 177.242 176.600 -0.358 0.000 1.041 287 K CA 0.048 56.208 56.287 -0.211 0.000 0.970 287 K CB -0.101 32.299 32.500 -0.167 0.000 0.773 287 K HN 0.153 nan 8.250 nan 0.000 0.479 288 S N 0.264 115.808 115.700 -0.261 0.000 2.566 288 S HA 0.075 4.545 4.470 0.000 0.000 0.280 288 S C -0.053 174.352 174.600 -0.325 0.000 1.343 288 S CA -0.251 57.791 58.200 -0.263 0.000 1.036 288 S CB 0.176 63.311 63.200 -0.108 0.000 0.866 288 S HN 0.097 nan 8.310 nan 0.000 0.526 289 Y N 0.000 120.297 120.300 -0.006 0.000 2.660 289 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 289 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 289 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 289 Y HN 0.000 nan 8.280 nan 0.000 0.758