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 1gnh_1_E DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SFGGNFEGSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.997 176.000 -0.004 0.000 1.003 1 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 1 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 2 T N 0.495 115.056 114.554 0.011 0.000 2.829 2 T HA 0.311 4.660 4.350 -0.001 0.000 0.280 2 T C -0.587 174.064 174.700 -0.082 0.000 0.999 2 T CA -0.564 61.532 62.100 -0.005 0.000 0.983 2 T CB 1.502 70.424 68.868 0.089 0.000 0.968 2 T HN 0.061 nan 8.240 nan 0.000 0.446 3 D N 3.259 123.603 120.400 -0.094 0.000 2.402 3 D HA 0.126 4.766 4.640 -0.001 0.000 0.235 3 D C 0.674 176.844 176.300 -0.217 0.000 1.226 3 D CA -0.444 53.477 54.000 -0.131 0.000 0.918 3 D CB 0.536 41.291 40.800 -0.075 0.000 1.043 3 D HN 0.266 nan 8.370 nan 0.000 0.506 4 M N 1.426 120.759 119.600 -0.444 0.000 2.633 4 M HA 0.025 4.504 4.480 -0.001 0.000 0.226 4 M C 0.478 176.596 176.300 -0.304 0.000 1.137 4 M CA 0.090 54.981 55.300 -0.682 0.000 1.020 4 M CB -1.084 30.489 32.600 -1.712 0.000 1.675 4 M HN 0.092 nan 8.290 nan 0.000 0.500 5 S N 0.964 116.610 115.700 -0.090 0.000 2.546 5 S HA 0.076 4.546 4.470 -0.001 0.000 0.290 5 S C 1.107 175.753 174.600 0.077 0.000 1.290 5 S CA 0.183 58.443 58.200 0.099 0.000 1.069 5 S CB 0.362 63.590 63.200 0.047 0.000 0.846 5 S HN 0.466 nan 8.310 nan 0.000 0.495 6 R N 0.253 120.829 120.500 0.127 0.000 3.989 6 R HA -0.153 4.186 4.340 -0.001 0.000 0.377 6 R C -0.692 175.597 176.300 -0.020 0.000 1.158 6 R CA 1.430 57.546 56.100 0.026 0.000 1.035 6 R CB -1.624 28.665 30.300 -0.017 0.000 1.557 6 R HN 0.640 nan 8.270 nan 0.000 0.551 7 K N -0.907 119.531 120.400 0.064 0.000 2.295 7 K HA 0.866 5.186 4.320 -0.001 0.000 0.239 7 K C -0.920 175.729 176.600 0.082 0.000 0.991 7 K CA -0.355 55.923 56.287 -0.014 0.000 0.845 7 K CB 2.149 34.587 32.500 -0.103 0.000 1.197 7 K HN 0.109 nan 8.250 nan 0.000 0.441 8 A N 1.114 123.906 122.820 -0.048 0.000 2.549 8 A HA 0.659 4.979 4.320 -0.001 0.000 0.297 8 A C -1.673 175.893 177.584 -0.030 0.000 1.061 8 A CA -0.718 51.340 52.037 0.035 0.000 0.690 8 A CB 0.577 19.532 19.000 -0.075 0.000 1.287 8 A HN 0.476 nan 8.150 nan 0.000 0.402 9 F N 0.781 120.841 119.950 0.183 0.000 2.396 9 F HA 0.510 5.037 4.527 -0.001 0.000 0.343 9 F C 0.579 176.307 175.800 -0.121 0.000 1.104 9 F CA -0.341 57.632 58.000 -0.045 0.000 1.161 9 F CB 1.914 40.858 39.000 -0.093 0.000 1.146 9 F HN 0.375 nan 8.300 nan 0.000 0.522 10 V N 5.471 125.363 119.914 -0.037 0.000 2.483 10 V HA 0.519 4.639 4.120 -0.001 0.000 0.297 10 V C -1.377 174.639 176.094 -0.129 0.000 1.027 10 V CA -0.731 61.562 62.300 -0.011 0.000 0.855 10 V CB 0.805 32.681 31.823 0.090 0.000 0.995 10 V HN 0.521 nan 8.190 nan 0.000 0.424 11 F N 8.002 128.057 119.950 0.175 0.000 2.309 11 F HA 0.505 5.032 4.527 -0.001 0.000 0.366 11 F C -1.566 174.300 175.800 0.109 0.000 1.104 11 F CA -2.173 55.899 58.000 0.120 0.000 1.179 11 F CB 1.281 40.320 39.000 0.065 0.000 1.437 11 F HN 0.397 nan 8.300 nan 0.000 0.528 12 P HA -0.118 nan 4.420 nan 0.000 0.218 12 P C -0.482 176.899 177.300 0.136 0.000 1.149 12 P CA 1.312 64.517 63.100 0.174 0.000 0.817 12 P CB 0.190 32.000 31.700 0.184 0.000 0.785 13 K N -1.140 119.353 120.400 0.156 0.000 2.482 13 K HA 0.386 4.705 4.320 -0.001 0.000 0.257 13 K C -0.752 175.906 176.600 0.097 0.000 0.969 13 K CA -1.033 55.318 56.287 0.107 0.000 0.842 13 K CB 1.606 34.162 32.500 0.093 0.000 1.359 13 K HN -0.269 nan 8.250 nan 0.000 0.441 14 E N 1.721 121.961 120.200 0.067 0.000 2.415 14 E HA 0.015 4.364 4.350 -0.001 0.000 0.260 14 E C -0.816 175.820 176.600 0.059 0.000 1.016 14 E CA 0.128 56.560 56.400 0.052 0.000 0.924 14 E CB 0.463 30.190 29.700 0.045 0.000 0.961 14 E HN 0.636 nan 8.360 nan 0.000 0.459 15 S N 2.777 118.508 115.700 0.053 0.000 2.704 15 S HA 0.323 4.792 4.470 -0.001 0.000 0.296 15 S C -0.073 174.564 174.600 0.063 0.000 1.138 15 S CA -0.874 57.364 58.200 0.063 0.000 0.875 15 S CB 1.740 64.987 63.200 0.077 0.000 1.151 15 S HN 0.528 nan 8.310 nan 0.000 0.500 16 D N -0.647 119.807 120.400 0.090 0.000 2.489 16 D HA 0.156 4.795 4.640 -0.001 0.000 0.231 16 D C 1.509 177.928 176.300 0.199 0.000 1.114 16 D CA 1.104 55.181 54.000 0.128 0.000 0.842 16 D CB 0.519 41.386 40.800 0.112 0.000 1.133 16 D HN 0.698 nan 8.370 nan 0.000 0.506 17 T N -3.027 111.627 114.554 0.167 0.000 2.969 17 T HA 0.265 4.615 4.350 -0.001 0.000 0.250 17 T C 0.783 175.599 174.700 0.192 0.000 1.021 17 T CA -0.264 61.967 62.100 0.218 0.000 1.003 17 T CB 0.154 69.106 68.868 0.139 0.000 1.040 17 T HN -0.183 nan 8.240 nan 0.000 0.492 18 S N 2.404 118.173 115.700 0.115 0.000 2.523 18 S HA 0.624 5.094 4.470 -0.001 0.000 0.275 18 S C -0.851 173.826 174.600 0.128 0.000 1.281 18 S CA -0.736 57.521 58.200 0.094 0.000 1.050 18 S CB -0.034 63.278 63.200 0.186 0.000 0.937 18 S HN 0.712 nan 8.310 nan 0.000 0.492 19 Y N -1.062 119.255 120.300 0.029 0.000 2.732 19 Y HA 0.637 5.186 4.550 -0.001 0.000 0.342 19 Y C -1.995 173.913 175.900 0.013 0.000 1.203 19 Y CA -1.424 56.648 58.100 -0.046 0.000 1.092 19 Y CB 0.516 38.756 38.460 -0.366 0.000 1.345 19 Y HN 0.277 nan 8.280 nan 0.000 0.458 20 V N 2.102 122.115 119.914 0.165 0.000 2.531 20 V HA 0.570 4.689 4.120 -0.001 0.000 0.301 20 V C -0.525 175.651 176.094 0.137 0.000 1.034 20 V CA -0.570 61.706 62.300 -0.040 0.000 0.865 20 V CB 1.607 33.170 31.823 -0.434 0.000 0.995 20 V HN 0.849 nan 8.190 nan 0.000 0.424 21 S N 4.912 120.714 115.700 0.169 0.000 2.480 21 S HA 0.704 5.174 4.470 -0.001 0.000 0.286 21 S C -0.804 173.891 174.600 0.159 0.000 1.180 21 S CA -0.450 57.852 58.200 0.171 0.000 1.075 21 S CB 0.572 63.887 63.200 0.192 0.000 0.996 21 S HN 0.452 nan 8.310 nan 0.000 0.487 22 L N 5.457 126.764 121.223 0.140 0.000 2.296 22 L HA 0.504 4.844 4.340 -0.001 0.000 0.286 22 L C -0.061 176.886 176.870 0.129 0.000 1.023 22 L CA 0.030 54.986 54.840 0.193 0.000 0.812 22 L CB 1.552 43.761 42.059 0.250 0.000 1.223 22 L HN 0.625 nan 8.230 nan 0.000 0.421 23 K N 3.447 123.929 120.400 0.136 0.000 2.281 23 K HA 0.728 5.048 4.320 -0.001 0.000 0.272 23 K C -0.628 176.039 176.600 0.112 0.000 1.048 23 K CA -0.453 55.892 56.287 0.096 0.000 0.898 23 K CB 1.503 34.048 32.500 0.076 0.000 1.128 23 K HN 0.632 nan 8.250 nan 0.000 0.460 24 A N 4.217 127.102 122.820 0.109 0.000 2.288 24 A HA 0.420 4.740 4.320 -0.001 0.000 0.320 24 A C -2.103 175.546 177.584 0.108 0.000 1.217 24 A CA -1.446 50.667 52.037 0.128 0.000 0.840 24 A CB 0.347 19.451 19.000 0.173 0.000 1.179 24 A HN 0.525 nan 8.150 nan 0.000 0.504 25 P HA 0.258 nan 4.420 nan 0.000 0.219 25 P C -0.921 176.439 177.300 0.099 0.000 1.832 25 P CA -0.175 62.978 63.100 0.088 0.000 1.014 25 P CB -0.056 31.689 31.700 0.075 0.000 1.939 26 L N 2.486 123.777 121.223 0.114 0.000 2.326 26 L HA 0.277 4.616 4.340 -0.001 0.000 0.278 26 L C 1.583 178.518 176.870 0.108 0.000 1.092 26 L CA 0.639 55.556 54.840 0.128 0.000 0.810 26 L CB 1.234 43.394 42.059 0.168 0.000 1.153 26 L HN 0.228 nan 8.230 nan 0.000 0.439 27 T N -0.412 114.205 114.554 0.104 0.000 3.098 27 T HA 0.278 4.628 4.350 -0.001 0.000 0.246 27 T C 0.690 175.444 174.700 0.090 0.000 0.983 27 T CA -0.300 61.851 62.100 0.086 0.000 1.094 27 T CB 0.200 69.113 68.868 0.075 0.000 1.035 27 T HN 0.194 nan 8.240 nan 0.000 0.456 28 K N 3.314 123.776 120.400 0.103 0.000 2.143 28 K HA 0.457 4.777 4.320 -0.001 0.000 0.272 28 K C -2.612 174.065 176.600 0.128 0.000 1.001 28 K CA -2.391 53.959 56.287 0.105 0.000 0.915 28 K CB 1.126 33.691 32.500 0.107 0.000 1.047 28 K HN 0.292 nan 8.250 nan 0.000 0.458 29 P HA 0.121 nan 4.420 nan 0.000 0.275 29 P C -0.465 176.942 177.300 0.178 0.000 1.228 29 P CA -0.613 62.571 63.100 0.141 0.000 0.786 29 P CB 0.576 32.337 31.700 0.103 0.000 0.927 30 L N 3.780 125.138 121.223 0.225 0.000 2.367 30 L HA 0.156 4.495 4.340 -0.001 0.000 0.275 30 L C 1.557 178.667 176.870 0.400 0.000 1.129 30 L CA 0.660 55.685 54.840 0.307 0.000 0.839 30 L CB -0.184 42.072 42.059 0.327 0.000 1.133 30 L HN 0.393 nan 8.230 nan 0.000 0.453 31 K N 1.932 122.534 120.400 0.336 0.000 2.374 31 K HA 0.534 4.853 4.320 -0.001 0.000 0.202 31 K C -0.064 176.582 176.600 0.077 0.000 1.040 31 K CA 0.145 56.572 56.287 0.234 0.000 1.085 31 K CB 1.191 33.761 32.500 0.117 0.000 0.873 31 K HN 0.700 nan 8.250 nan 0.000 0.539 32 A N 0.699 123.695 122.820 0.294 0.000 2.544 32 A HA 0.658 4.978 4.320 -0.001 0.000 0.291 32 A C -1.687 176.197 177.584 0.500 0.000 1.055 32 A CA -0.925 51.225 52.037 0.189 0.000 0.651 32 A CB 0.680 19.688 19.000 0.013 0.000 1.296 32 A HN 0.130 nan 8.150 nan 0.000 0.431 33 F N -2.341 117.764 119.950 0.259 0.000 2.799 33 F HA 0.786 5.312 4.527 -0.001 0.000 0.316 33 F C -0.909 174.959 175.800 0.114 0.000 1.155 33 F CA -0.472 57.645 58.000 0.196 0.000 0.916 33 F CB 1.082 40.217 39.000 0.223 0.000 1.294 33 F HN 0.612 nan 8.300 nan 0.000 0.447 34 T N 2.097 116.810 114.554 0.265 0.000 2.991 34 T HA 0.609 4.959 4.350 -0.001 0.000 0.303 34 T C -1.699 173.172 174.700 0.285 0.000 1.015 34 T CA -0.723 61.418 62.100 0.068 0.000 1.007 34 T CB 1.575 70.292 68.868 -0.252 0.000 1.034 34 T HN 1.257 nan 8.240 nan 0.000 0.446 35 V N 2.819 122.816 119.914 0.139 0.000 2.531 35 V HA 0.765 4.884 4.120 -0.001 0.000 0.301 35 V C -0.965 175.044 176.094 -0.142 0.000 1.034 35 V CA -0.410 61.897 62.300 0.011 0.000 0.865 35 V CB 0.587 32.279 31.823 -0.219 0.000 0.995 35 V HN 1.096 nan 8.190 nan 0.000 0.424 36 c N 6.860 125.411 118.600 -0.082 0.000 2.614 36 c HA 0.991 5.560 4.570 -0.001 0.000 0.320 36 c C -0.372 173.564 174.090 -0.257 0.000 1.200 36 c CA -0.693 55.492 56.329 -0.241 0.000 1.700 36 c CB 0.798 43.232 42.510 -0.126 0.000 2.275 36 c HN 1.200 nan 8.230 nan 0.000 0.492 37 L N -0.040 120.945 121.223 -0.396 0.000 2.838 37 L HA 0.639 4.978 4.340 -0.001 0.000 0.266 37 L C -1.174 175.510 176.870 -0.310 0.000 1.040 37 L CA -0.530 54.154 54.840 -0.261 0.000 0.906 37 L CB 1.224 43.197 42.059 -0.144 0.000 1.501 37 L HN 0.714 nan 8.230 nan 0.000 0.407 38 H N 0.295 119.189 119.070 -0.293 0.000 2.529 38 H HA 0.822 5.378 4.556 -0.001 0.000 0.348 38 H C -1.472 173.573 175.328 -0.473 0.000 1.079 38 H CA -0.261 55.447 56.048 -0.567 0.000 1.198 38 H CB 1.681 30.779 29.762 -1.106 0.000 1.521 38 H HN 0.693 nan 8.280 nan 0.000 0.514 39 F N 2.308 122.062 119.950 -0.325 0.000 2.613 39 F HA 0.541 5.068 4.527 -0.001 0.000 0.314 39 F C -2.285 173.560 175.800 0.075 0.000 1.075 39 F CA -1.182 56.771 58.000 -0.079 0.000 0.945 39 F CB 1.462 40.495 39.000 0.054 0.000 1.310 39 F HN 0.411 nan 8.300 nan 0.000 0.467 40 Y N 1.750 122.138 120.300 0.148 0.000 2.287 40 Y HA 0.588 5.137 4.550 -0.001 0.000 0.325 40 Y C -1.253 174.730 175.900 0.138 0.000 1.139 40 Y CA -1.017 57.129 58.100 0.077 0.000 1.167 40 Y CB 1.208 39.838 38.460 0.284 0.000 1.158 40 Y HN 1.091 nan 8.280 nan 0.000 0.434 41 T N 3.155 117.751 114.554 0.071 0.000 2.865 41 T HA 0.378 4.728 4.350 -0.001 0.000 0.294 41 T C -0.198 174.403 174.700 -0.165 0.000 1.119 41 T CA -0.365 61.640 62.100 -0.158 0.000 1.007 41 T CB 1.948 70.658 68.868 -0.264 0.000 1.225 41 T HN 0.731 nan 8.240 nan 0.000 0.515 42 E N 0.940 121.035 120.200 -0.176 0.000 2.526 42 E HA 0.195 4.545 4.350 -0.001 0.000 0.208 42 E C 1.132 177.703 176.600 -0.048 0.000 0.997 42 E CA -0.031 56.312 56.400 -0.095 0.000 0.961 42 E CB 0.238 29.883 29.700 -0.092 0.000 1.030 42 E HN 0.362 nan 8.360 nan 0.000 0.483 43 L N 0.489 121.665 121.223 -0.078 0.000 2.141 43 L HA -0.082 4.257 4.340 -0.001 0.000 0.209 43 L C 2.044 179.028 176.870 0.190 0.000 1.094 43 L CA 1.315 56.182 54.840 0.045 0.000 0.763 43 L CB -0.773 41.301 42.059 0.026 0.000 0.908 43 L HN 0.060 nan 8.230 nan 0.000 0.437 44 S N -0.427 115.363 115.700 0.152 0.000 2.422 44 S HA -0.295 4.175 4.470 -0.001 0.000 0.241 44 S C 1.968 176.749 174.600 0.301 0.000 1.076 44 S CA 1.914 60.148 58.200 0.057 0.000 1.066 44 S CB -0.522 62.449 63.200 -0.383 0.000 0.890 44 S HN 0.535 nan 8.310 nan 0.000 0.465 45 S N 0.029 115.834 115.700 0.175 0.000 2.527 45 S HA 0.028 4.498 4.470 -0.001 0.000 0.222 45 S C 1.976 176.666 174.600 0.149 0.000 0.985 45 S CA 1.015 59.312 58.200 0.161 0.000 0.921 45 S CB 0.002 63.261 63.200 0.099 0.000 0.772 45 S HN 0.881 nan 8.310 nan 0.000 0.529 46 T N 0.260 114.909 114.554 0.160 0.000 3.125 46 T HA 0.263 4.612 4.350 -0.001 0.000 0.252 46 T C 0.548 175.334 174.700 0.143 0.000 0.981 46 T CA -0.491 61.686 62.100 0.128 0.000 1.069 46 T CB 0.194 69.119 68.868 0.096 0.000 1.091 46 T HN 0.452 nan 8.240 nan 0.000 0.460 47 R N 0.221 120.835 120.500 0.190 0.000 2.922 47 R HA 0.784 5.123 4.340 -0.001 0.000 0.256 47 R C 0.031 176.473 176.300 0.236 0.000 1.138 47 R CA -0.926 55.285 56.100 0.184 0.000 0.995 47 R CB 0.812 31.205 30.300 0.155 0.000 1.226 47 R HN 0.195 nan 8.270 nan 0.000 0.481 48 G N -0.271 108.625 108.800 0.159 0.000 2.477 48 G HA2 0.563 4.523 3.960 -0.001 0.000 0.304 48 G HA3 0.563 4.523 3.960 -0.001 0.000 0.304 48 G C -1.384 173.440 174.900 -0.127 0.000 1.175 48 G CA -0.645 44.446 45.100 -0.016 0.000 0.907 48 G HN 0.646 nan 8.290 nan 0.000 0.509 49 Y N -2.031 117.841 120.300 -0.713 0.000 2.624 49 Y HA 0.697 5.247 4.550 -0.001 0.000 0.334 49 Y C -0.381 174.948 175.900 -0.952 0.000 1.155 49 Y CA -1.633 56.119 58.100 -0.580 0.000 1.046 49 Y CB 1.098 39.406 38.460 -0.254 0.000 1.316 49 Y HN 0.581 nan 8.280 nan 0.000 0.457 50 S N 1.596 117.228 115.700 -0.113 0.000 2.475 50 S HA 0.528 4.998 4.470 -0.001 0.000 0.281 50 S C 0.291 174.934 174.600 0.073 0.000 1.198 50 S CA -0.548 57.697 58.200 0.076 0.000 1.063 50 S CB 0.117 63.439 63.200 0.204 0.000 0.972 50 S HN 0.729 nan 8.310 nan 0.000 0.486 51 I N 3.250 123.884 120.570 0.107 0.000 2.512 51 I HA 0.295 4.465 4.170 -0.001 0.000 0.247 51 I C -0.051 176.201 176.117 0.225 0.000 1.094 51 I CA 0.367 61.712 61.300 0.075 0.000 1.427 51 I CB 0.179 38.161 38.000 -0.031 0.000 1.149 51 I HN 0.556 nan 8.210 nan 0.000 0.438 52 F N 0.615 120.625 119.950 0.101 0.000 2.562 52 F HA 0.481 5.008 4.527 -0.001 0.000 0.319 52 F C -0.431 175.448 175.800 0.131 0.000 1.154 52 F CA -0.744 57.329 58.000 0.121 0.000 0.931 52 F CB 1.768 40.857 39.000 0.148 0.000 1.198 52 F HN -0.365 nan 8.300 nan 0.000 0.444 53 S N 6.214 121.716 115.700 -0.331 0.000 2.669 53 S HA 0.372 4.842 4.470 -0.001 0.000 0.315 53 S C -1.765 172.620 174.600 -0.359 0.000 1.106 53 S CA -0.294 57.766 58.200 -0.232 0.000 1.107 53 S CB 0.152 63.278 63.200 -0.124 0.000 0.990 53 S HN 0.582 nan 8.310 nan 0.000 0.471 54 Y N 4.627 124.697 120.300 -0.383 0.000 2.369 54 Y HA 0.657 5.207 4.550 -0.001 0.000 0.337 54 Y C -0.164 175.635 175.900 -0.169 0.000 0.961 54 Y CA -0.438 57.481 58.100 -0.301 0.000 1.186 54 Y CB 0.671 39.007 38.460 -0.205 0.000 1.139 54 Y HN 0.746 nan 8.280 nan 0.000 0.494 55 A N 4.229 126.887 122.820 -0.271 0.000 2.356 55 A HA 0.854 5.173 4.320 -0.001 0.000 0.323 55 A C -0.584 176.945 177.584 -0.092 0.000 1.119 55 A CA -0.580 51.371 52.037 -0.142 0.000 0.790 55 A CB 1.142 20.054 19.000 -0.147 0.000 1.273 55 A HN 0.643 nan 8.150 nan 0.000 0.452 56 T N 0.570 115.197 114.554 0.122 0.000 2.940 56 T HA 0.347 4.696 4.350 -0.001 0.000 0.288 56 T C 1.009 175.890 174.700 0.302 0.000 1.045 56 T CA -0.776 61.475 62.100 0.252 0.000 1.018 56 T CB 1.626 70.582 68.868 0.147 0.000 1.151 56 T HN 0.623 nan 8.240 nan 0.000 0.529 57 K N 0.364 120.809 120.400 0.074 0.000 2.057 57 K HA -0.064 4.256 4.320 -0.001 0.000 0.207 57 K C 2.235 178.823 176.600 -0.019 0.000 1.049 57 K CA 0.990 57.206 56.287 -0.118 0.000 0.931 57 K CB 0.017 32.311 32.500 -0.344 0.000 0.714 57 K HN 0.288 nan 8.250 nan 0.000 0.440 58 R N 0.701 121.201 120.500 -0.000 0.000 2.093 58 R HA -0.012 4.327 4.340 -0.001 0.000 0.224 58 R C 0.879 177.203 176.300 0.039 0.000 1.101 58 R CA 0.805 56.914 56.100 0.015 0.000 0.979 58 R CB -0.317 29.995 30.300 0.020 0.000 0.877 58 R HN 0.162 nan 8.270 nan 0.000 0.441 59 Q N 1.596 121.435 119.800 0.065 0.000 2.303 59 Q HA 0.090 4.430 4.340 -0.001 0.000 0.267 59 Q C -0.103 175.929 176.000 0.054 0.000 1.011 59 Q CA -0.372 55.466 55.803 0.058 0.000 0.740 59 Q CB 1.555 30.345 28.738 0.087 0.000 1.250 59 Q HN 0.134 nan 8.270 nan 0.000 0.458 60 D N 2.552 122.966 120.400 0.024 0.000 2.219 60 D HA -0.138 4.501 4.640 -0.001 0.000 0.205 60 D C -0.513 175.779 176.300 -0.014 0.000 0.970 60 D CA 0.733 54.738 54.000 0.009 0.000 0.851 60 D CB 0.163 40.956 40.800 -0.011 0.000 0.943 60 D HN 0.618 nan 8.370 nan 0.000 0.488 61 N N 0.316 119.000 118.700 -0.026 0.000 2.914 61 N HA 0.077 4.817 4.740 -0.001 0.000 0.304 61 N C 0.292 175.769 175.510 -0.054 0.000 1.727 61 N CA -0.252 52.769 53.050 -0.049 0.000 0.986 61 N CB 1.185 39.618 38.487 -0.090 0.000 1.297 61 N HN -0.056 nan 8.380 nan 0.000 0.490 62 E N 1.092 121.306 120.200 0.024 0.000 2.051 62 E HA -0.038 4.312 4.350 -0.001 0.000 0.192 62 E C 0.084 176.637 176.600 -0.079 0.000 0.991 62 E CA 1.077 57.510 56.400 0.054 0.000 0.799 62 E CB 0.251 30.111 29.700 0.266 0.000 0.748 62 E HN 0.541 nan 8.360 nan 0.000 0.449 63 I N -0.558 119.988 120.570 -0.040 0.000 2.627 63 I HA 0.434 4.603 4.170 -0.001 0.000 0.288 63 I C -2.174 173.959 176.117 0.026 0.000 1.202 63 I CA -0.993 60.228 61.300 -0.131 0.000 1.050 63 I CB 1.770 39.575 38.000 -0.324 0.000 1.264 63 I HN -0.013 nan 8.210 nan 0.000 0.429 64 L N 7.836 129.054 121.223 -0.008 0.000 2.464 64 L HA 0.721 5.060 4.340 -0.001 0.000 0.266 64 L C -1.834 175.184 176.870 0.246 0.000 0.965 64 L CA -0.297 54.619 54.840 0.126 0.000 0.833 64 L CB 1.809 43.890 42.059 0.038 0.000 1.296 64 L HN 0.638 nan 8.230 nan 0.000 0.405 65 I N 5.039 125.862 120.570 0.421 0.000 2.339 65 I HA 0.458 4.627 4.170 -0.001 0.000 0.290 65 I C -1.110 175.278 176.117 0.451 0.000 0.994 65 I CA -0.344 61.265 61.300 0.516 0.000 1.191 65 I CB 1.488 39.804 38.000 0.526 0.000 1.343 65 I HN 0.519 nan 8.210 nan 0.000 0.458 66 F N 6.557 126.650 119.950 0.238 0.000 2.613 66 F HA 0.458 4.984 4.527 -0.001 0.000 0.310 66 F C -1.550 174.296 175.800 0.076 0.000 1.085 66 F CA -0.731 57.333 58.000 0.107 0.000 0.945 66 F CB 2.426 41.437 39.000 0.019 0.000 1.298 66 F HN 0.450 nan 8.300 nan 0.000 0.455 67 W N 5.993 126.841 121.300 -0.754 0.000 2.294 67 W HA 0.493 5.152 4.660 -0.001 0.000 0.314 67 W C -1.250 174.926 176.519 -0.571 0.000 1.044 67 W CA -0.861 56.060 57.345 -0.708 0.000 1.284 67 W CB 1.598 30.344 29.460 -1.191 0.000 1.231 67 W HN 0.635 nan 8.180 nan 0.000 0.419 68 S N 5.861 121.181 115.700 -0.633 0.000 2.410 68 S HA 0.172 4.641 4.470 -0.001 0.000 0.304 68 S C 0.083 174.255 174.600 -0.713 0.000 1.095 68 S CA -0.662 57.331 58.200 -0.345 0.000 1.089 68 S CB 1.519 64.651 63.200 -0.113 0.000 0.968 68 S HN 0.471 nan 8.310 nan 0.000 0.480 69 K N 2.145 122.309 120.400 -0.394 0.000 2.548 69 K HA -0.133 4.187 4.320 -0.001 0.000 0.277 69 K C -0.020 176.454 176.600 -0.210 0.000 1.001 69 K CA 1.201 57.385 56.287 -0.172 0.000 1.102 69 K CB -0.237 32.282 32.500 0.031 0.000 0.848 69 K HN 0.875 nan 8.250 nan 0.000 0.487 70 D N 1.669 121.991 120.400 -0.129 0.000 2.978 70 D HA -0.250 4.390 4.640 -0.001 0.000 0.205 70 D C 0.840 177.021 176.300 -0.198 0.000 1.093 70 D CA 1.683 55.622 54.000 -0.103 0.000 1.006 70 D CB -0.807 39.961 40.800 -0.054 0.000 1.116 70 D HN 0.609 nan 8.370 nan 0.000 0.419 71 I N -1.720 118.615 120.570 -0.392 0.000 3.632 71 I HA 0.460 4.630 4.170 -0.001 0.000 0.246 71 I C 1.571 177.401 176.117 -0.479 0.000 1.125 71 I CA 0.651 61.735 61.300 -0.360 0.000 1.519 71 I CB 0.469 38.279 38.000 -0.317 0.000 1.555 71 I HN 0.198 nan 8.210 nan 0.000 0.452 72 G N -0.418 107.852 108.800 -0.883 0.000 2.403 72 G HA2 0.070 4.030 3.960 -0.001 0.000 0.223 72 G HA3 0.070 4.030 3.960 -0.001 0.000 0.223 72 G C -1.810 172.612 174.900 -0.797 0.000 1.287 72 G CA -0.817 43.734 45.100 -0.914 0.000 0.982 72 G HN -0.053 nan 8.290 nan 0.000 0.471 73 Y N 0.912 121.152 120.300 -0.099 0.000 2.335 73 Y HA 0.588 5.137 4.550 -0.001 0.000 0.331 73 Y C 0.990 176.856 175.900 -0.057 0.000 1.094 73 Y CA 0.438 58.541 58.100 0.005 0.000 1.253 73 Y CB 1.833 40.225 38.460 -0.113 0.000 1.203 73 Y HN 0.429 nan 8.280 nan 0.000 0.508 74 S N 5.527 121.347 115.700 0.201 0.000 2.532 74 S HA 0.376 4.846 4.470 -0.001 0.000 0.318 74 S C -1.273 173.498 174.600 0.285 0.000 1.083 74 S CA -0.584 57.699 58.200 0.138 0.000 1.131 74 S CB -0.397 62.856 63.200 0.087 0.000 0.973 74 S HN 0.448 nan 8.310 nan 0.000 0.468 75 F N 5.429 125.453 119.950 0.123 0.000 2.385 75 F HA 0.578 5.105 4.527 -0.001 0.000 0.360 75 F C 0.175 176.039 175.800 0.107 0.000 1.122 75 F CA -0.301 57.835 58.000 0.227 0.000 1.090 75 F CB 1.412 40.653 39.000 0.402 0.000 1.150 75 F HN 0.468 nan 8.300 nan 0.000 0.472 76 T N 6.295 120.553 114.554 -0.493 0.000 2.841 76 T HA 0.620 4.970 4.350 -0.001 0.000 0.285 76 T C -1.786 172.533 174.700 -0.634 0.000 0.991 76 T CA -0.647 61.164 62.100 -0.482 0.000 0.966 76 T CB 1.096 69.809 68.868 -0.259 0.000 0.962 76 T HN 0.704 nan 8.240 nan 0.000 0.438 77 V N 4.495 124.042 119.914 -0.611 0.000 2.525 77 V HA 0.749 4.869 4.120 -0.001 0.000 0.299 77 V C 0.697 176.433 176.094 -0.597 0.000 1.034 77 V CA 0.717 62.666 62.300 -0.586 0.000 0.863 77 V CB 0.689 32.094 31.823 -0.696 0.000 0.999 77 V HN 1.725 nan 8.190 nan 0.000 0.423 78 G N 4.330 112.809 108.800 -0.535 0.000 2.225 78 G HA2 0.091 4.051 3.960 -0.001 0.000 0.264 78 G HA3 0.091 4.051 3.960 -0.001 0.000 0.264 78 G C 1.461 176.112 174.900 -0.415 0.000 1.060 78 G CA 0.841 45.531 45.100 -0.684 0.000 0.833 78 G HN 2.634 nan 8.290 nan 0.000 0.498 79 G N -1.918 106.718 108.800 -0.273 0.000 2.245 79 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.264 79 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.264 79 G C 0.581 175.360 174.900 -0.202 0.000 0.985 79 G CA 0.917 45.900 45.100 -0.196 0.000 0.625 79 G HN 1.852 nan 8.290 nan 0.000 0.536 80 S N 0.819 116.369 115.700 -0.249 0.000 2.457 80 S HA 0.527 4.996 4.470 -0.001 0.000 0.289 80 S C 0.065 174.541 174.600 -0.208 0.000 1.163 80 S CA -0.423 57.656 58.200 -0.202 0.000 1.078 80 S CB 1.994 65.083 63.200 -0.184 0.000 0.987 80 S HN 0.529 nan 8.310 nan 0.000 0.482 81 E N 2.730 122.828 120.200 -0.169 0.000 2.283 81 E HA 0.654 5.003 4.350 -0.001 0.000 0.267 81 E C -1.024 175.497 176.600 -0.131 0.000 1.045 81 E CA -0.500 55.804 56.400 -0.159 0.000 0.884 81 E CB 0.902 30.509 29.700 -0.156 0.000 1.106 81 E HN 0.585 nan 8.360 nan 0.000 0.408 82 I N 2.608 123.105 120.570 -0.122 0.000 2.841 82 I HA 0.246 4.416 4.170 -0.001 0.000 0.298 82 I C -1.924 174.032 176.117 -0.269 0.000 1.304 82 I CA -0.895 60.300 61.300 -0.174 0.000 1.019 82 I CB 1.657 39.589 38.000 -0.114 0.000 1.282 82 I HN 0.442 nan 8.210 nan 0.000 0.432 83 L N 6.026 126.998 121.223 -0.417 0.000 2.346 83 L HA 0.544 4.884 4.340 -0.001 0.000 0.274 83 L C -1.294 175.163 176.870 -0.688 0.000 1.007 83 L CA -0.170 54.416 54.840 -0.424 0.000 0.818 83 L CB 1.591 43.494 42.059 -0.259 0.000 1.284 83 L HN 0.290 nan 8.230 nan 0.000 0.424 84 F N 1.672 121.531 119.950 -0.152 0.000 2.443 84 F HA 0.366 4.892 4.527 -0.001 0.000 0.369 84 F C 0.461 176.207 175.800 -0.089 0.000 1.090 84 F CA -0.854 57.053 58.000 -0.156 0.000 1.129 84 F CB 0.772 39.560 39.000 -0.354 0.000 1.367 84 F HN 0.395 nan 8.300 nan 0.000 0.465 85 E N 2.163 122.385 120.200 0.036 0.000 2.415 85 E HA 0.256 4.606 4.350 -0.001 0.000 0.263 85 E C -0.653 175.990 176.600 0.072 0.000 0.995 85 E CA 0.015 56.412 56.400 -0.006 0.000 0.915 85 E CB 1.670 31.352 29.700 -0.031 0.000 0.951 85 E HN 0.200 nan 8.360 nan 0.000 0.449 86 V N 6.074 126.015 119.914 0.046 0.000 2.439 86 V HA 0.090 4.209 4.120 -0.001 0.000 0.277 86 V C -1.226 174.941 176.094 0.122 0.000 1.008 86 V CA -1.039 61.352 62.300 0.152 0.000 0.846 86 V CB 1.352 33.365 31.823 0.317 0.000 1.031 86 V HN 0.667 nan 8.190 nan 0.000 0.441 87 P HA -0.094 nan 4.420 nan 0.000 0.212 87 P C 0.458 177.820 177.300 0.103 0.000 1.180 87 P CA 0.797 63.941 63.100 0.072 0.000 0.906 87 P CB 0.711 32.441 31.700 0.050 0.000 0.782 88 E N 0.624 120.886 120.200 0.103 0.000 2.052 88 E HA 0.283 4.633 4.350 -0.001 0.000 0.283 88 E C -0.881 175.794 176.600 0.125 0.000 1.071 88 E CA -0.526 55.933 56.400 0.098 0.000 0.851 88 E CB 0.788 30.531 29.700 0.072 0.000 1.066 88 E HN -0.158 nan 8.360 nan 0.000 0.396 89 V N 4.434 124.432 119.914 0.140 0.000 2.546 89 V HA 0.285 4.404 4.120 -0.001 0.000 0.284 89 V C -0.147 175.982 176.094 0.059 0.000 1.050 89 V CA 0.135 62.507 62.300 0.119 0.000 0.981 89 V CB 1.713 33.628 31.823 0.153 0.000 0.990 89 V HN 0.723 nan 8.190 nan 0.000 0.474 90 T N 4.662 119.234 114.554 0.029 0.000 2.887 90 T HA 0.464 4.813 4.350 -0.001 0.000 0.288 90 T C -1.002 173.705 174.700 0.012 0.000 1.021 90 T CA -0.371 61.745 62.100 0.026 0.000 1.000 90 T CB 1.605 70.491 68.868 0.029 0.000 1.034 90 T HN 0.746 nan 8.240 nan 0.000 0.467 91 V N 4.216 124.154 119.914 0.040 0.000 2.348 91 V HA 0.841 4.960 4.120 -0.001 0.000 0.270 91 V C -0.249 175.911 176.094 0.110 0.000 1.037 91 V CA 0.449 62.803 62.300 0.090 0.000 0.872 91 V CB -0.326 31.558 31.823 0.103 0.000 1.002 91 V HN 1.224 nan 8.190 nan 0.000 0.464 92 A N 6.743 129.612 122.820 0.082 0.000 2.549 92 A HA 0.751 5.070 4.320 -0.001 0.000 0.291 92 A C -3.288 174.092 177.584 -0.340 0.000 1.034 92 A CA -1.073 50.871 52.037 -0.156 0.000 0.655 92 A CB 1.127 20.063 19.000 -0.106 0.000 1.299 92 A HN 0.601 nan 8.150 nan 0.000 0.427 93 P HA 0.377 nan 4.420 nan 0.000 0.269 93 P C -0.684 176.438 177.300 -0.298 0.000 1.209 93 P CA -0.022 62.815 63.100 -0.440 0.000 0.776 93 P CB 0.974 32.531 31.700 -0.238 0.000 0.876 94 V N 2.666 122.305 119.914 -0.459 0.000 2.789 94 V HA 0.536 4.655 4.120 -0.001 0.000 0.311 94 V C -1.513 174.292 176.094 -0.482 0.000 1.073 94 V CA -0.698 61.342 62.300 -0.434 0.000 0.921 94 V CB 1.883 33.418 31.823 -0.480 0.000 1.009 94 V HN 0.624 nan 8.190 nan 0.000 0.426 95 H N 6.027 124.791 119.070 -0.510 0.000 2.505 95 H HA 0.761 5.316 4.556 -0.001 0.000 0.338 95 H C -0.573 174.492 175.328 -0.438 0.000 1.057 95 H CA -0.281 55.364 56.048 -0.672 0.000 1.202 95 H CB 1.564 30.817 29.762 -0.848 0.000 1.466 95 H HN 0.886 nan 8.280 nan 0.000 0.499 96 I N 1.857 121.941 120.570 -0.810 0.000 2.689 96 I HA 0.619 4.789 4.170 -0.001 0.000 0.299 96 I C -1.221 174.397 176.117 -0.831 0.000 1.059 96 I CA -0.880 59.983 61.300 -0.729 0.000 1.055 96 I CB 1.973 39.610 38.000 -0.604 0.000 1.243 96 I HN 0.520 nan 8.210 nan 0.000 0.425 97 c N 2.953 121.120 118.600 -0.722 0.000 2.482 97 c HA 0.822 5.391 4.570 -0.001 0.000 0.317 97 c C 0.044 173.771 174.090 -0.604 0.000 1.197 97 c CA -0.145 55.837 56.329 -0.579 0.000 1.432 97 c CB 1.762 43.955 42.510 -0.528 0.000 2.062 97 c HN 0.902 nan 8.230 nan 0.000 0.471 98 T N 2.044 116.286 114.554 -0.520 0.000 2.912 98 T HA 0.825 5.175 4.350 -0.001 0.000 0.299 98 T C -0.806 173.686 174.700 -0.346 0.000 1.052 98 T CA -0.182 61.596 62.100 -0.537 0.000 0.996 98 T CB 1.216 69.653 68.868 -0.718 0.000 1.070 98 T HN 0.953 nan 8.240 nan 0.000 0.465 99 S N 2.924 118.421 115.700 -0.339 0.000 2.564 99 S HA 0.809 5.278 4.470 -0.001 0.000 0.274 99 S C -1.686 172.762 174.600 -0.253 0.000 1.124 99 S CA -1.003 57.002 58.200 -0.325 0.000 0.869 99 S CB 1.638 64.693 63.200 -0.242 0.000 1.105 99 S HN 0.908 nan 8.310 nan 0.000 0.472 100 W N 1.508 122.423 121.300 -0.642 0.000 3.032 100 W HA 0.686 5.346 4.660 -0.001 0.000 0.335 100 W C -1.590 174.791 176.519 -0.230 0.000 1.154 100 W CA -0.466 56.660 57.345 -0.366 0.000 1.204 100 W CB 1.468 30.735 29.460 -0.321 0.000 1.416 100 W HN 0.943 nan 8.180 nan 0.000 0.521 101 E N 3.702 123.293 120.200 -1.015 0.000 2.244 101 E HA 0.226 4.575 4.350 -0.001 0.000 0.260 101 E C 0.193 176.040 176.600 -1.256 0.000 0.884 101 E CA -0.122 55.718 56.400 -0.933 0.000 0.777 101 E CB 2.299 31.749 29.700 -0.416 0.000 1.197 101 E HN 0.464 nan 8.360 nan 0.000 0.416 102 S N 3.615 118.524 115.700 -1.318 0.000 2.359 102 S HA -0.227 4.243 4.470 -0.001 0.000 0.224 102 S C 1.916 176.363 174.600 -0.255 0.000 1.035 102 S CA 1.952 59.750 58.200 -0.670 0.000 1.018 102 S CB -0.252 62.810 63.200 -0.231 0.000 0.876 102 S HN 0.651 nan 8.310 nan 0.000 0.448 103 A N 0.479 123.168 122.820 -0.219 0.000 2.042 103 A HA -0.102 4.217 4.320 -0.001 0.000 0.222 103 A C 2.305 179.841 177.584 -0.079 0.000 1.167 103 A CA 2.523 54.496 52.037 -0.107 0.000 0.649 103 A CB -0.661 18.284 19.000 -0.091 0.000 0.809 103 A HN 0.978 nan 8.150 nan 0.000 0.457 104 S N -4.956 110.674 115.700 -0.115 0.000 2.651 104 S HA 0.436 4.905 4.470 -0.001 0.000 0.259 104 S C 1.390 175.975 174.600 -0.024 0.000 1.073 104 S CA 1.063 59.229 58.200 -0.056 0.000 1.090 104 S CB 0.145 63.310 63.200 -0.058 0.000 1.042 104 S HN 2.004 nan 8.310 nan 0.000 0.581 105 G N 1.825 110.584 108.800 -0.068 0.000 2.179 105 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.260 105 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.260 105 G C 0.026 174.986 174.900 0.099 0.000 0.977 105 G CA 0.176 45.324 45.100 0.080 0.000 0.641 105 G HN 0.615 nan 8.290 nan 0.000 0.533 106 I N 1.142 121.710 120.570 -0.003 0.000 2.517 106 I HA 0.343 4.512 4.170 -0.001 0.000 0.285 106 I C 0.659 176.821 176.117 0.075 0.000 1.106 106 I CA -0.029 61.295 61.300 0.039 0.000 1.402 106 I CB 1.240 39.237 38.000 -0.005 0.000 1.399 106 I HN 0.030 nan 8.210 nan 0.000 0.535 107 V N 7.385 127.406 119.914 0.178 0.000 2.495 107 V HA 0.441 4.560 4.120 -0.001 0.000 0.298 107 V C -0.326 175.840 176.094 0.121 0.000 1.031 107 V CA -0.283 62.139 62.300 0.202 0.000 0.871 107 V CB 1.867 33.941 31.823 0.418 0.000 0.988 107 V HN 0.775 nan 8.190 nan 0.000 0.432 108 E N 5.123 125.320 120.200 -0.006 0.000 2.207 108 E HA 0.523 4.873 4.350 -0.001 0.000 0.270 108 E C -1.766 174.713 176.600 -0.201 0.000 0.927 108 E CA -0.519 55.830 56.400 -0.085 0.000 0.799 108 E CB 2.780 32.505 29.700 0.042 0.000 1.172 108 E HN 0.656 nan 8.360 nan 0.000 0.404 109 F N 1.984 121.554 119.950 -0.633 0.000 2.579 109 F HA 0.369 4.896 4.527 -0.001 0.000 0.325 109 F C -1.767 173.658 175.800 -0.625 0.000 1.162 109 F CA -0.624 56.933 58.000 -0.738 0.000 0.946 109 F CB 0.927 39.044 39.000 -1.472 0.000 1.211 109 F HN 0.416 nan 8.300 nan 0.000 0.447 110 W N 6.379 127.296 121.300 -0.637 0.000 2.417 110 W HA 0.684 5.343 4.660 -0.000 0.000 0.315 110 W C -1.346 174.870 176.519 -0.506 0.000 1.045 110 W CA -1.036 56.033 57.345 -0.460 0.000 1.221 110 W CB 1.687 30.893 29.460 -0.423 0.000 1.309 110 W HN 0.171 nan 8.180 nan 0.000 0.453 111 V N 4.443 124.260 119.914 -0.162 0.000 2.384 111 V HA 0.198 4.318 4.120 -0.001 0.000 0.287 111 V C -0.109 175.870 176.094 -0.192 0.000 1.020 111 V CA -0.915 61.278 62.300 -0.178 0.000 0.850 111 V CB 1.402 33.200 31.823 -0.041 0.000 0.987 111 V HN 0.638 nan 8.190 nan 0.000 0.436 112 D N 4.431 124.662 120.400 -0.283 0.000 2.708 112 D HA -0.197 4.443 4.640 -0.001 0.000 0.236 112 D C 1.346 177.122 176.300 -0.873 0.000 1.146 112 D CA 1.729 55.436 54.000 -0.488 0.000 0.662 112 D CB -1.026 39.639 40.800 -0.225 0.000 1.059 112 D HN 1.385 nan 8.370 nan 0.000 0.428 113 G N -0.740 107.583 108.800 -0.796 0.000 2.205 113 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.261 113 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.261 113 G C 0.318 175.217 174.900 -0.002 0.000 0.980 113 G CA 0.781 45.551 45.100 -0.550 0.000 0.632 113 G HN 0.477 nan 8.290 nan 0.000 0.533 114 K N 1.765 122.139 120.400 -0.043 0.000 2.274 114 K HA 0.488 4.807 4.320 -0.001 0.000 0.262 114 K C -2.510 173.957 176.600 -0.221 0.000 0.961 114 K CA -1.948 54.312 56.287 -0.045 0.000 0.833 114 K CB 2.726 35.180 32.500 -0.077 0.000 1.102 114 K HN 0.088 nan 8.250 nan 0.000 0.436 115 P HA 0.150 nan 4.420 nan 0.000 0.279 115 P C -0.762 176.169 177.300 -0.615 0.000 1.239 115 P CA -0.417 61.993 63.100 -1.151 0.000 0.789 115 P CB 0.996 31.658 31.700 -1.730 0.000 0.933 116 R N 1.397 121.560 120.500 -0.561 0.000 2.553 116 R HA 0.432 4.772 4.340 -0.001 0.000 0.263 116 R C 0.117 176.253 176.300 -0.274 0.000 1.066 116 R CA -1.054 54.862 56.100 -0.307 0.000 1.135 116 R CB 0.216 30.332 30.300 -0.308 0.000 1.148 116 R HN 0.290 nan 8.270 nan 0.000 0.558 117 V N 1.721 121.579 119.914 -0.093 0.000 3.287 117 V HA 0.082 4.202 4.120 -0.001 0.000 0.306 117 V C 1.089 177.189 176.094 0.010 0.000 1.103 117 V CA -0.065 62.205 62.300 -0.050 0.000 1.159 117 V CB 0.017 31.845 31.823 0.008 0.000 1.036 117 V HN 0.495 nan 8.190 nan 0.000 0.487 118 R N 2.046 122.544 120.500 -0.003 0.000 2.357 118 R HA 0.521 4.861 4.340 -0.001 0.000 0.296 118 R C -0.473 175.883 176.300 0.094 0.000 1.052 118 R CA -0.482 55.642 56.100 0.040 0.000 0.988 118 R CB 0.853 31.155 30.300 0.004 0.000 1.025 118 R HN 0.657 nan 8.270 nan 0.000 0.469 119 K N 0.461 120.954 120.400 0.154 0.000 2.400 119 K HA 0.338 4.658 4.320 -0.001 0.000 0.246 119 K C -0.693 175.983 176.600 0.127 0.000 0.995 119 K CA -0.702 55.658 56.287 0.122 0.000 0.840 119 K CB 2.314 34.876 32.500 0.104 0.000 1.293 119 K HN 0.319 nan 8.250 nan 0.000 0.445 120 S N 1.094 116.851 115.700 0.095 0.000 2.509 120 S HA 0.691 5.161 4.470 -0.001 0.000 0.297 120 S C -1.592 173.093 174.600 0.142 0.000 1.118 120 S CA -0.688 57.581 58.200 0.114 0.000 1.074 120 S CB 0.402 63.646 63.200 0.073 0.000 1.038 120 S HN 0.421 nan 8.310 nan 0.000 0.498 121 L N 4.447 125.803 121.223 0.223 0.000 2.705 121 L HA 0.488 4.827 4.340 -0.001 0.000 0.260 121 L C -0.778 176.299 176.870 0.344 0.000 0.921 121 L CA -0.103 54.869 54.840 0.220 0.000 0.948 121 L CB 1.298 43.486 42.059 0.214 0.000 1.427 121 L HN 0.684 nan 8.230 nan 0.000 0.432 122 K N 2.673 123.199 120.400 0.209 0.000 3.148 122 K HA -0.213 4.107 4.320 -0.001 0.000 0.267 122 K C -0.027 176.867 176.600 0.491 0.000 0.996 122 K CA 0.944 57.383 56.287 0.253 0.000 0.737 122 K CB -0.815 31.696 32.500 0.019 0.000 1.308 122 K HN 0.803 nan 8.250 nan 0.000 0.470 123 K N 0.234 120.831 120.400 0.328 0.000 2.436 123 K HA 0.123 4.443 4.320 -0.001 0.000 0.275 123 K C 1.344 178.102 176.600 0.262 0.000 0.999 123 K CA 1.352 57.792 56.287 0.254 0.000 0.980 123 K CB 0.184 32.767 32.500 0.138 0.000 0.919 123 K HN 0.478 nan 8.250 nan 0.000 0.484 124 G N 2.528 111.461 108.800 0.221 0.000 2.245 124 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.264 124 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.264 124 G C 0.072 175.145 174.900 0.287 0.000 0.985 124 G CA 0.670 45.888 45.100 0.196 0.000 0.625 124 G HN 0.741 nan 8.290 nan 0.000 0.536 125 Y N 1.384 121.877 120.300 0.323 0.000 2.279 125 Y HA 0.483 5.033 4.550 -0.001 0.000 0.350 125 Y C 0.798 176.958 175.900 0.433 0.000 1.288 125 Y CA 1.138 59.434 58.100 0.327 0.000 1.547 125 Y CB 1.030 39.667 38.460 0.296 0.000 1.381 125 Y HN 0.364 nan 8.280 nan 0.000 0.630 126 T N 3.350 117.709 114.554 -0.325 0.000 3.143 126 T HA 0.425 4.774 4.350 -0.001 0.000 0.312 126 T C -1.797 172.779 174.700 -0.207 0.000 0.986 126 T CA -0.747 61.342 62.100 -0.018 0.000 1.024 126 T CB -0.085 68.770 68.868 -0.021 0.000 1.030 126 T HN 0.512 nan 8.240 nan 0.000 0.448 127 V N 4.662 124.693 119.914 0.194 0.000 2.637 127 V HA 0.490 4.609 4.120 -0.001 0.000 0.296 127 V C 1.659 177.852 176.094 0.165 0.000 1.046 127 V CA 0.147 62.567 62.300 0.199 0.000 1.066 127 V CB 0.984 32.894 31.823 0.145 0.000 0.968 127 V HN 1.062 nan 8.190 nan 0.000 0.483 128 G N 2.964 111.880 108.800 0.193 0.000 2.432 128 G HA2 0.366 4.325 3.960 -0.001 0.000 0.239 128 G HA3 0.366 4.325 3.960 -0.001 0.000 0.239 128 G C 0.897 175.941 174.900 0.240 0.000 1.291 128 G CA 0.202 45.408 45.100 0.177 0.000 0.863 128 G HN 1.073 nan 8.290 nan 0.000 0.560 129 A N 1.527 124.449 122.820 0.171 0.000 1.935 129 A HA 0.151 4.471 4.320 -0.001 0.000 0.214 129 A C 1.326 179.001 177.584 0.151 0.000 1.178 129 A CA 1.049 53.193 52.037 0.178 0.000 0.640 129 A CB -0.218 18.860 19.000 0.130 0.000 0.825 129 A HN 0.772 nan 8.150 nan 0.000 0.447 130 E N 0.136 120.401 120.200 0.109 0.000 2.089 130 E HA 0.626 4.976 4.350 -0.001 0.000 0.284 130 E C -0.484 176.188 176.600 0.120 0.000 1.023 130 E CA -0.230 56.229 56.400 0.098 0.000 0.819 130 E CB 0.817 30.556 29.700 0.065 0.000 1.076 130 E HN 0.317 nan 8.360 nan 0.000 0.396 131 A N 2.789 125.617 122.820 0.012 0.000 2.566 131 A HA 0.576 4.895 4.320 -0.001 0.000 0.292 131 A C -0.930 176.439 177.584 -0.359 0.000 1.112 131 A CA -0.890 51.025 52.037 -0.203 0.000 0.707 131 A CB 2.285 20.719 19.000 -0.943 0.000 1.302 131 A HN 0.476 nan 8.150 nan 0.000 0.409 132 S N 0.750 116.048 115.700 -0.670 0.000 2.438 132 S HA 0.613 5.083 4.470 -0.001 0.000 0.316 132 S C -0.706 173.577 174.600 -0.528 0.000 1.084 132 S CA -0.435 57.339 58.200 -0.709 0.000 1.107 132 S CB -0.467 62.023 63.200 -1.183 0.000 0.981 132 S HN 0.433 nan 8.310 nan 0.000 0.466 133 I N 6.422 126.778 120.570 -0.356 0.000 2.330 133 I HA 0.458 4.628 4.170 -0.001 0.000 0.289 133 I C -0.378 175.618 176.117 -0.201 0.000 1.001 133 I CA -0.417 60.704 61.300 -0.299 0.000 1.193 133 I CB 1.125 39.050 38.000 -0.125 0.000 1.345 133 I HN 0.486 nan 8.210 nan 0.000 0.461 134 I N 6.520 126.940 120.570 -0.249 0.000 2.569 134 I HA 0.382 4.551 4.170 -0.001 0.000 0.296 134 I C -0.957 175.089 176.117 -0.118 0.000 1.028 134 I CA -0.938 60.273 61.300 -0.147 0.000 1.082 134 I CB 2.422 40.288 38.000 -0.223 0.000 1.264 134 I HN 0.272 nan 8.210 nan 0.000 0.429 135 L N 4.173 125.399 121.223 0.006 0.000 2.307 135 L HA 0.620 4.959 4.340 -0.001 0.000 0.284 135 L C 0.803 177.630 176.870 -0.072 0.000 1.023 135 L CA 0.306 55.191 54.840 0.075 0.000 0.810 135 L CB 1.114 43.323 42.059 0.251 0.000 1.231 135 L HN 0.881 nan 8.230 nan 0.000 0.423 136 G N 1.599 110.251 108.800 -0.248 0.000 2.241 136 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.244 136 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.244 136 G C 0.369 174.967 174.900 -0.504 0.000 0.998 136 G CA -0.205 44.479 45.100 -0.693 0.000 0.621 136 G HN 0.464 nan 8.290 nan 0.000 0.519 137 Q N -0.245 119.313 119.800 -0.403 0.000 2.451 137 Q HA 0.575 4.915 4.340 -0.001 0.000 0.281 137 Q C -1.100 174.756 176.000 -0.239 0.000 1.099 137 Q CA -0.745 54.790 55.803 -0.447 0.000 0.806 137 Q CB 1.750 29.835 28.738 -1.088 0.000 1.419 137 Q HN 0.263 nan 8.270 nan 0.000 0.427 138 E N 1.839 122.005 120.200 -0.057 0.000 2.081 138 E HA 0.172 4.522 4.350 -0.001 0.000 0.276 138 E C -1.004 175.693 176.600 0.163 0.000 0.950 138 E CA -0.339 56.107 56.400 0.078 0.000 0.776 138 E CB 0.860 30.652 29.700 0.154 0.000 1.094 138 E HN 0.445 nan 8.360 nan 0.000 0.402 139 Q N 2.532 122.395 119.800 0.105 0.000 2.313 139 Q HA 0.087 4.426 4.340 -0.001 0.000 0.266 139 Q C -0.257 175.753 176.000 0.016 0.000 0.989 139 Q CA 0.273 56.136 55.803 0.099 0.000 0.890 139 Q CB 0.825 29.562 28.738 -0.002 0.000 1.200 139 Q HN 0.374 nan 8.270 nan 0.000 0.396 140 D N 0.512 120.899 120.400 -0.023 0.000 2.539 140 D HA 0.106 4.746 4.640 -0.001 0.000 0.232 140 D C -0.740 175.526 176.300 -0.057 0.000 1.256 140 D CA 0.298 54.272 54.000 -0.042 0.000 0.810 140 D CB 0.780 41.556 40.800 -0.040 0.000 1.090 140 D HN 0.465 nan 8.370 nan 0.000 0.519 141 S N -0.675 114.982 115.700 -0.071 0.000 2.565 141 S HA 0.311 4.780 4.470 -0.001 0.000 0.274 141 S C -0.795 173.792 174.600 -0.021 0.000 1.144 141 S CA -0.889 57.286 58.200 -0.040 0.000 0.849 141 S CB 0.756 63.911 63.200 -0.075 0.000 1.103 141 S HN -0.060 nan 8.310 nan 0.000 0.455 142 F N 3.007 122.894 119.950 -0.106 0.000 2.474 142 F HA 0.391 4.918 4.527 -0.001 0.000 0.375 142 F C 1.649 177.379 175.800 -0.117 0.000 1.090 142 F CA 1.788 59.727 58.000 -0.102 0.000 1.044 142 F CB -0.628 38.322 39.000 -0.084 0.000 1.018 142 F HN 1.462 nan 8.300 nan 0.000 0.560 143 G N 3.185 111.750 108.800 -0.391 0.000 2.148 143 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.254 143 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.254 143 G C 0.261 174.966 174.900 -0.325 0.000 0.981 143 G CA 0.031 44.944 45.100 -0.312 0.000 0.670 143 G HN 1.484 nan 8.290 nan 0.000 0.528 144 G N -1.350 107.166 108.800 -0.473 0.000 2.650 144 G HA2 0.600 4.559 3.960 -0.001 0.000 0.310 144 G HA3 0.600 4.559 3.960 -0.001 0.000 0.310 144 G C -0.214 174.153 174.900 -0.888 0.000 1.270 144 G CA 0.428 44.935 45.100 -0.988 0.000 0.810 144 G HN 1.239 nan 8.290 nan 0.000 0.493 145 N N -0.971 117.270 118.700 -0.764 0.000 2.726 145 N HA -0.134 4.605 4.740 -0.001 0.000 0.253 145 N C -0.883 174.485 175.510 -0.238 0.000 1.059 145 N CA 0.495 53.319 53.050 -0.377 0.000 0.701 145 N CB -1.111 37.256 38.487 -0.201 0.000 0.899 145 N HN 0.410 nan 8.380 nan 0.000 0.548 146 F N 0.711 120.620 119.950 -0.068 0.000 2.424 146 F HA 0.318 4.844 4.527 -0.001 0.000 0.356 146 F C 1.207 176.995 175.800 -0.020 0.000 1.110 146 F CA -0.906 57.059 58.000 -0.058 0.000 1.161 146 F CB 0.767 39.727 39.000 -0.067 0.000 1.115 146 F HN 0.046 nan 8.300 nan 0.000 0.507 147 E N 1.172 121.485 120.200 0.188 0.000 2.115 147 E HA 0.352 4.702 4.350 -0.001 0.000 0.282 147 E C 1.213 177.882 176.600 0.115 0.000 0.987 147 E CA -0.158 56.312 56.400 0.117 0.000 0.797 147 E CB 1.162 30.915 29.700 0.087 0.000 1.086 147 E HN 0.832 nan 8.360 nan 0.000 0.397 148 G N 2.071 110.930 108.800 0.098 0.000 2.498 148 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.219 148 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.219 148 G C 1.370 176.315 174.900 0.076 0.000 1.119 148 G CA 0.614 45.762 45.100 0.079 0.000 0.766 148 G HN 0.526 nan 8.290 nan 0.000 0.552 149 S N -0.494 115.259 115.700 0.088 0.000 2.607 149 S HA 0.046 4.516 4.470 -0.001 0.000 0.224 149 S C 1.716 176.401 174.600 0.141 0.000 0.969 149 S CA 0.560 58.821 58.200 0.100 0.000 0.927 149 S CB -0.085 63.169 63.200 0.091 0.000 0.772 149 S HN 0.577 nan 8.310 nan 0.000 0.533 150 Q N 0.425 120.313 119.800 0.147 0.000 2.086 150 Q HA 0.294 4.634 4.340 -0.001 0.000 0.220 150 Q C -0.196 175.871 176.000 0.110 0.000 0.792 150 Q CA -0.209 55.718 55.803 0.207 0.000 1.062 150 Q CB 1.012 29.941 28.738 0.318 0.000 1.198 150 Q HN 0.295 nan 8.270 nan 0.000 0.466 151 S N 1.012 116.738 115.700 0.043 0.000 2.617 151 S HA 0.438 4.907 4.470 -0.001 0.000 0.269 151 S C -0.529 174.016 174.600 -0.092 0.000 1.292 151 S CA -0.590 57.572 58.200 -0.063 0.000 1.010 151 S CB 0.617 63.779 63.200 -0.063 0.000 0.944 151 S HN 0.338 nan 8.310 nan 0.000 0.536 152 L N 4.468 125.545 121.223 -0.242 0.000 2.295 152 L HA 0.686 5.025 4.340 -0.001 0.000 0.285 152 L C -1.310 175.441 176.870 -0.197 0.000 1.035 152 L CA -0.236 54.445 54.840 -0.265 0.000 0.806 152 L CB 1.491 43.361 42.059 -0.316 0.000 1.214 152 L HN 0.421 nan 8.230 nan 0.000 0.426 153 V N 5.944 125.784 119.914 -0.122 0.000 2.349 153 V HA 0.965 5.084 4.120 -0.001 0.000 0.284 153 V C 0.440 176.535 176.094 0.002 0.000 1.014 153 V CA 0.329 62.631 62.300 0.003 0.000 0.826 153 V CB 0.088 31.905 31.823 -0.010 0.000 1.009 153 V HN 1.139 nan 8.190 nan 0.000 0.431 154 G N 4.432 113.316 108.800 0.139 0.000 2.373 154 G HA2 0.199 4.158 3.960 -0.001 0.000 0.250 154 G HA3 0.199 4.158 3.960 -0.001 0.000 0.250 154 G C -2.035 173.034 174.900 0.281 0.000 1.304 154 G CA -0.684 44.480 45.100 0.107 0.000 0.948 154 G HN 0.529 nan 8.290 nan 0.000 0.474 155 D N -0.279 120.316 120.400 0.326 0.000 2.269 155 D HA 0.768 5.407 4.640 -0.001 0.000 0.244 155 D C -0.360 176.315 176.300 0.625 0.000 0.992 155 D CA -0.128 54.149 54.000 0.462 0.000 0.894 155 D CB 2.472 43.546 40.800 0.456 0.000 1.248 155 D HN 0.591 nan 8.370 nan 0.000 0.468 156 I N 0.407 121.367 120.570 0.651 0.000 2.692 156 I HA 0.722 4.891 4.170 -0.001 0.000 0.293 156 I C -0.855 175.581 176.117 0.532 0.000 1.200 156 I CA -0.153 61.497 61.300 0.582 0.000 1.036 156 I CB 1.528 39.851 38.000 0.537 0.000 1.258 156 I HN 0.528 nan 8.210 nan 0.000 0.421 157 G N 3.372 112.362 108.800 0.315 0.000 2.619 157 G HA2 0.221 4.181 3.960 -0.001 0.000 0.305 157 G HA3 0.221 4.181 3.960 -0.001 0.000 0.305 157 G C -0.762 173.777 174.900 -0.602 0.000 1.330 157 G CA -0.629 44.404 45.100 -0.112 0.000 0.789 157 G HN 0.761 nan 8.290 nan 0.000 0.487 158 N N -1.531 116.282 118.700 -1.478 0.000 2.716 158 N HA -0.186 4.554 4.740 -0.001 0.000 0.250 158 N C 0.058 175.203 175.510 -0.610 0.000 1.033 158 N CA 0.833 53.237 53.050 -1.075 0.000 0.727 158 N CB -0.788 37.600 38.487 -0.165 0.000 0.950 158 N HN 1.036 nan 8.380 nan 0.000 0.541 159 V N -0.275 119.220 119.914 -0.698 0.000 2.461 159 V HA 0.542 4.661 4.120 -0.001 0.000 0.275 159 V C 0.222 176.364 176.094 0.080 0.000 1.047 159 V CA -0.126 62.095 62.300 -0.130 0.000 0.955 159 V CB 1.308 33.183 31.823 0.087 0.000 0.988 159 V HN 0.315 nan 8.190 nan 0.000 0.471 160 N N 5.396 124.091 118.700 -0.009 0.000 2.416 160 N HA 0.759 5.498 4.740 -0.001 0.000 0.276 160 N C -1.250 174.122 175.510 -0.230 0.000 1.261 160 N CA -0.666 52.306 53.050 -0.131 0.000 0.790 160 N CB 2.157 40.499 38.487 -0.241 0.000 1.554 160 N HN 0.895 nan 8.380 nan 0.000 0.481 161 M N 0.861 120.230 119.600 -0.385 0.000 2.371 161 M HA 0.458 4.938 4.480 -0.001 0.000 0.287 161 M C -1.987 174.196 176.300 -0.196 0.000 1.149 161 M CA -0.433 54.803 55.300 -0.107 0.000 0.929 161 M CB 1.775 34.408 32.600 0.055 0.000 1.683 161 M HN 0.521 nan 8.290 nan 0.000 0.470 162 W N 2.315 123.582 121.300 -0.054 0.000 2.719 162 W HA 0.293 4.953 4.660 -0.001 0.000 0.352 162 W C 0.068 176.567 176.519 -0.033 0.000 1.085 162 W CA -0.399 56.854 57.345 -0.154 0.000 1.187 162 W CB 1.650 30.739 29.460 -0.618 0.000 1.417 162 W HN 0.741 nan 8.180 nan 0.000 0.557 163 D N -0.229 120.356 120.400 0.308 0.000 2.328 163 D HA 0.055 4.695 4.640 -0.001 0.000 0.221 163 D C -0.153 176.381 176.300 0.390 0.000 1.072 163 D CA 0.160 54.370 54.000 0.350 0.000 0.850 163 D CB -0.429 40.567 40.800 0.328 0.000 0.922 163 D HN 0.118 nan 8.370 nan 0.000 0.516 164 F N -1.906 118.190 119.950 0.243 0.000 2.675 164 F HA 0.694 5.221 4.527 -0.001 0.000 0.324 164 F C -0.883 174.936 175.800 0.033 0.000 1.106 164 F CA -1.900 56.169 58.000 0.116 0.000 0.970 164 F CB 0.947 39.996 39.000 0.082 0.000 1.385 164 F HN -0.316 nan 8.300 nan 0.000 0.489 165 V N 3.340 123.323 119.914 0.115 0.000 2.385 165 V HA 0.227 4.346 4.120 -0.001 0.000 0.269 165 V C 0.038 176.065 176.094 -0.111 0.000 1.043 165 V CA -0.458 61.791 62.300 -0.085 0.000 0.906 165 V CB 0.537 32.320 31.823 -0.066 0.000 0.995 165 V HN 0.569 nan 8.190 nan 0.000 0.467 166 L N 5.191 126.179 121.223 -0.392 0.000 2.456 166 L HA 0.216 4.556 4.340 -0.001 0.000 0.272 166 L C 0.988 177.678 176.870 -0.300 0.000 1.189 166 L CA 0.987 55.556 54.840 -0.451 0.000 0.846 166 L CB 1.186 42.760 42.059 -0.809 0.000 1.111 166 L HN 0.926 nan 8.230 nan 0.000 0.475 167 S N 3.048 118.611 115.700 -0.229 0.000 2.669 167 S HA 0.441 4.910 4.470 -0.001 0.000 0.270 167 S C -1.894 172.540 174.600 -0.277 0.000 1.225 167 S CA -1.064 57.036 58.200 -0.166 0.000 0.991 167 S CB 0.856 64.000 63.200 -0.092 0.000 0.987 167 S HN 0.503 nan 8.310 nan 0.000 0.552 168 P HA -0.096 nan 4.420 nan 0.000 0.216 168 P C 0.758 177.888 177.300 -0.283 0.000 1.150 168 P CA 1.278 64.239 63.100 -0.232 0.000 0.837 168 P CB -0.021 31.741 31.700 0.103 0.000 0.786 169 D N -0.555 119.746 120.400 -0.165 0.000 2.117 169 D HA -0.134 4.506 4.640 -0.001 0.000 0.198 169 D C 1.823 178.014 176.300 -0.182 0.000 0.982 169 D CA 1.079 55.000 54.000 -0.131 0.000 0.828 169 D CB -0.238 40.519 40.800 -0.072 0.000 0.967 169 D HN 0.365 nan 8.370 nan 0.000 0.464 170 E N 0.818 120.880 120.200 -0.229 0.000 2.028 170 E HA -0.083 4.267 4.350 -0.001 0.000 0.191 170 E C 2.435 178.791 176.600 -0.408 0.000 0.988 170 E CA 0.399 56.639 56.400 -0.267 0.000 0.799 170 E CB -0.061 29.468 29.700 -0.285 0.000 0.755 170 E HN 0.255 nan 8.360 nan 0.000 0.447 171 I N 2.036 122.259 120.570 -0.579 0.000 2.399 171 I HA -0.295 3.875 4.170 -0.001 0.000 0.254 171 I C 2.482 178.291 176.117 -0.513 0.000 1.146 171 I CA 0.799 61.655 61.300 -0.740 0.000 1.412 171 I CB -0.401 36.828 38.000 -1.285 0.000 1.076 171 I HN 0.220 nan 8.210 nan 0.000 0.432 172 N N 0.565 119.034 118.700 -0.385 0.000 2.135 172 N HA -0.181 4.559 4.740 -0.001 0.000 0.186 172 N C 2.031 177.482 175.510 -0.099 0.000 1.027 172 N CA 2.154 55.100 53.050 -0.175 0.000 0.849 172 N CB 0.014 38.436 38.487 -0.108 0.000 1.002 172 N HN 0.403 nan 8.380 nan 0.000 0.425 173 T N -0.307 114.176 114.554 -0.118 0.000 2.788 173 T HA -0.096 4.254 4.350 -0.001 0.000 0.268 173 T C 2.134 176.794 174.700 -0.066 0.000 1.044 173 T CA 0.914 62.982 62.100 -0.055 0.000 1.139 173 T CB -0.439 68.430 68.868 0.002 0.000 0.867 173 T HN 0.074 nan 8.240 nan 0.000 0.454 174 I N 0.670 121.113 120.570 -0.212 0.000 2.151 174 I HA -0.089 4.080 4.170 -0.001 0.000 0.243 174 I C 2.331 178.346 176.117 -0.171 0.000 1.080 174 I CA 1.439 62.534 61.300 -0.342 0.000 1.339 174 I CB -0.856 36.813 38.000 -0.552 0.000 1.039 174 I HN 0.310 nan 8.210 nan 0.000 0.409 175 Y N 0.496 120.600 120.300 -0.325 0.000 2.114 175 Y HA -0.211 4.339 4.550 -0.001 0.000 0.284 175 Y C 2.174 177.915 175.900 -0.265 0.000 1.143 175 Y CA 1.479 59.313 58.100 -0.443 0.000 1.135 175 Y CB -0.461 37.799 38.460 -0.334 0.000 0.980 175 Y HN 0.032 nan 8.280 nan 0.000 0.499 176 L N 0.621 121.655 121.223 -0.315 0.000 2.551 176 L HA 0.154 4.494 4.340 -0.001 0.000 0.228 176 L C 1.361 178.123 176.870 -0.180 0.000 1.153 176 L CA 1.384 56.029 54.840 -0.325 0.000 0.851 176 L CB -1.295 40.673 42.059 -0.152 0.000 0.959 176 L HN 0.519 nan 8.230 nan 0.000 0.451 177 G N -0.758 107.993 108.800 -0.082 0.000 2.452 177 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.275 177 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.275 177 G C 0.487 175.440 174.900 0.087 0.000 1.131 177 G CA -0.016 45.107 45.100 0.038 0.000 1.031 177 G HN 0.681 nan 8.290 nan 0.000 0.511 178 G N -0.075 108.825 108.800 0.167 0.000 2.613 178 G HA2 0.898 4.857 3.960 -0.001 0.000 0.303 178 G HA3 0.898 4.857 3.960 -0.001 0.000 0.303 178 G C -2.326 172.729 174.900 0.259 0.000 1.312 178 G CA -0.954 44.243 45.100 0.163 0.000 1.036 178 G HN 0.370 nan 8.290 nan 0.000 0.513 179 P HA 0.578 nan 4.420 nan 0.000 0.294 179 P C -1.463 175.963 177.300 0.211 0.000 1.294 179 P CA -0.331 62.801 63.100 0.052 0.000 0.827 179 P CB 1.298 33.009 31.700 0.018 0.000 0.992 180 F N -1.937 118.091 119.950 0.131 0.000 2.741 180 F HA 0.657 5.183 4.527 -0.001 0.000 0.313 180 F C -1.112 174.812 175.800 0.207 0.000 1.153 180 F CA -1.133 56.986 58.000 0.199 0.000 0.931 180 F CB 0.866 40.036 39.000 0.284 0.000 1.335 180 F HN 0.111 nan 8.300 nan 0.000 0.460 181 S N 2.015 117.992 115.700 0.461 0.000 2.745 181 S HA 0.618 5.088 4.470 -0.001 0.000 0.283 181 S C -2.756 172.026 174.600 0.302 0.000 1.170 181 S CA -1.102 57.262 58.200 0.273 0.000 1.119 181 S CB 1.024 64.332 63.200 0.180 0.000 1.035 181 S HN 0.420 nan 8.310 nan 0.000 0.483 182 P HA 0.284 nan 4.420 nan 0.000 0.272 182 P C -0.025 177.152 177.300 -0.205 0.000 1.240 182 P CA -0.290 62.421 63.100 -0.648 0.000 0.791 182 P CB 0.429 31.708 31.700 -0.702 0.000 0.978 183 N N -0.033 118.570 118.700 -0.161 0.000 2.305 183 N HA 0.095 4.835 4.740 -0.001 0.000 0.248 183 N C -0.191 175.359 175.510 0.068 0.000 1.290 183 N CA -0.157 52.927 53.050 0.057 0.000 0.873 183 N CB -0.177 38.442 38.487 0.220 0.000 1.261 183 N HN 0.141 nan 8.380 nan 0.000 0.504 184 V N -0.847 119.070 119.914 0.004 0.000 3.629 184 V HA 0.383 4.503 4.120 -0.001 0.000 0.194 184 V C -0.650 175.485 176.094 0.068 0.000 1.343 184 V CA 0.144 62.489 62.300 0.075 0.000 1.292 184 V CB 0.197 32.091 31.823 0.118 0.000 1.287 184 V HN 0.075 nan 8.190 nan 0.000 0.554 185 L N 2.293 123.529 121.223 0.021 0.000 2.333 185 L HA 0.636 4.976 4.340 -0.001 0.000 0.280 185 L C -0.726 176.147 176.870 0.006 0.000 1.004 185 L CA 0.028 54.916 54.840 0.080 0.000 0.820 185 L CB 1.406 43.563 42.059 0.163 0.000 1.247 185 L HN 0.258 nan 8.230 nan 0.000 0.416 186 N N 2.486 121.231 118.700 0.076 0.000 2.448 186 N HA 0.081 4.821 4.740 -0.001 0.000 0.279 186 N C 0.349 175.970 175.510 0.185 0.000 1.025 186 N CA -0.465 52.630 53.050 0.075 0.000 0.898 186 N CB 1.135 39.639 38.487 0.028 0.000 1.303 186 N HN 0.719 nan 8.380 nan 0.000 0.495 187 W N 3.993 125.311 121.300 0.031 0.000 2.421 187 W HA -0.034 4.625 4.660 -0.001 0.000 0.270 187 W C 0.859 177.394 176.519 0.027 0.000 1.233 187 W CA 0.572 57.947 57.345 0.052 0.000 1.226 187 W CB 0.476 29.986 29.460 0.084 0.000 1.121 187 W HN 0.570 nan 8.180 nan 0.000 0.579 188 R N -0.273 120.274 120.500 0.079 0.000 2.240 188 R HA 0.048 4.388 4.340 -0.001 0.000 0.203 188 R C 0.820 177.090 176.300 -0.049 0.000 1.011 188 R CA 0.907 56.995 56.100 -0.020 0.000 1.007 188 R CB 0.051 30.345 30.300 -0.010 0.000 0.911 188 R HN -0.048 nan 8.270 nan 0.000 0.468 189 A N 0.846 123.653 122.820 -0.021 0.000 3.365 189 A HA 0.234 4.554 4.320 -0.001 0.000 0.258 189 A C -0.932 176.666 177.584 0.023 0.000 0.964 189 A CA -0.578 51.455 52.037 -0.006 0.000 0.988 189 A CB 0.255 19.261 19.000 0.009 0.000 1.193 189 A HN 0.079 nan 8.150 nan 0.000 0.508 190 L N 0.415 121.636 121.223 -0.002 0.000 2.349 190 L HA 0.467 4.806 4.340 -0.001 0.000 0.275 190 L C 0.288 177.270 176.870 0.186 0.000 1.115 190 L CA 0.417 55.306 54.840 0.082 0.000 0.820 190 L CB 0.889 42.912 42.059 -0.060 0.000 1.135 190 L HN 0.340 nan 8.230 nan 0.000 0.445 191 K N 4.379 124.905 120.400 0.209 0.000 2.521 191 K HA 0.378 4.698 4.320 -0.001 0.000 0.248 191 K C -1.591 175.139 176.600 0.217 0.000 0.978 191 K CA -0.578 55.794 56.287 0.142 0.000 0.947 191 K CB 0.613 33.158 32.500 0.076 0.000 1.165 191 K HN 0.575 nan 8.250 nan 0.000 0.445 192 Y N -0.236 120.097 120.300 0.055 0.000 2.698 192 Y HA 0.654 5.204 4.550 -0.001 0.000 0.332 192 Y C -1.141 174.770 175.900 0.018 0.000 1.119 192 Y CA -1.420 56.716 58.100 0.060 0.000 1.109 192 Y CB 1.303 39.832 38.460 0.115 0.000 1.308 192 Y HN 0.369 nan 8.280 nan 0.000 0.499 193 E N 1.021 121.264 120.200 0.072 0.000 2.287 193 E HA 0.542 4.892 4.350 -0.001 0.000 0.274 193 E C -2.020 174.572 176.600 -0.013 0.000 0.896 193 E CA -0.710 55.658 56.400 -0.053 0.000 0.788 193 E CB 2.407 32.088 29.700 -0.031 0.000 1.244 193 E HN 0.655 nan 8.360 nan 0.000 0.408 194 V N 3.277 123.162 119.914 -0.049 0.000 2.686 194 V HA 0.366 4.486 4.120 -0.001 0.000 0.295 194 V C -0.267 175.668 176.094 -0.266 0.000 1.057 194 V CA -0.276 61.937 62.300 -0.144 0.000 1.012 194 V CB 1.590 33.370 31.823 -0.071 0.000 1.006 194 V HN 0.675 nan 8.190 nan 0.000 0.477 195 Q N 1.730 121.276 119.800 -0.423 0.000 2.275 195 Q HA 0.601 4.941 4.340 -0.001 0.000 0.258 195 Q C -0.205 175.581 176.000 -0.357 0.000 0.960 195 Q CA 0.751 56.269 55.803 -0.475 0.000 0.801 195 Q CB 1.641 29.828 28.738 -0.919 0.000 1.302 195 Q HN 1.252 nan 8.270 nan 0.000 0.433 196 G N 2.702 111.374 108.800 -0.213 0.000 2.482 196 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.214 196 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.214 196 G C -0.764 174.023 174.900 -0.187 0.000 1.271 196 G CA -0.249 44.769 45.100 -0.137 0.000 0.944 196 G HN 0.569 nan 8.290 nan 0.000 0.568 197 E N 0.061 120.183 120.200 -0.130 0.000 2.148 197 E HA 0.466 4.816 4.350 -0.001 0.000 0.308 197 E C 0.101 176.508 176.600 -0.323 0.000 1.278 197 E CA 0.354 56.624 56.400 -0.217 0.000 1.368 197 E CB 0.289 29.987 29.700 -0.003 0.000 1.229 197 E HN 1.534 nan 8.360 nan 0.000 0.494 198 V N 2.577 122.140 119.914 -0.586 0.000 2.638 198 V HA 0.660 4.780 4.120 -0.001 0.000 0.306 198 V C -1.380 174.295 176.094 -0.699 0.000 1.052 198 V CA -0.663 61.292 62.300 -0.575 0.000 0.885 198 V CB 0.776 32.276 31.823 -0.538 0.000 0.999 198 V HN 0.269 nan 8.190 nan 0.000 0.424 199 F N 2.184 122.070 119.950 -0.107 0.000 2.575 199 F HA 0.765 5.292 4.527 -0.001 0.000 0.330 199 F C 0.592 176.404 175.800 0.019 0.000 1.056 199 F CA -0.813 57.172 58.000 -0.024 0.000 0.964 199 F CB 2.378 41.360 39.000 -0.029 0.000 1.258 199 F HN 0.408 nan 8.300 nan 0.000 0.484 200 T N 2.740 117.430 114.554 0.226 0.000 2.788 200 T HA 0.468 4.817 4.350 -0.001 0.000 0.296 200 T C -0.396 174.330 174.700 0.043 0.000 1.009 200 T CA -0.799 61.357 62.100 0.094 0.000 0.949 200 T CB 0.617 69.519 68.868 0.055 0.000 0.946 200 T HN 0.220 nan 8.240 nan 0.000 0.453 201 K N 2.851 123.245 120.400 -0.009 0.000 2.433 201 K HA 0.587 4.907 4.320 -0.001 0.000 0.252 201 K C -2.946 173.592 176.600 -0.102 0.000 1.015 201 K CA -2.744 53.514 56.287 -0.049 0.000 0.860 201 K CB 1.167 33.637 32.500 -0.050 0.000 1.359 201 K HN 0.160 nan 8.250 nan 0.000 0.452 202 P HA 0.039 nan 4.420 nan 0.000 0.268 202 P C -0.599 176.544 177.300 -0.262 0.000 1.204 202 P CA -0.133 62.873 63.100 -0.157 0.000 0.768 202 P CB 0.314 31.937 31.700 -0.128 0.000 0.842 203 Q N 2.233 121.806 119.800 -0.378 0.000 2.364 203 Q HA 0.100 4.440 4.340 -0.001 0.000 0.267 203 Q C -0.126 175.448 176.000 -0.710 0.000 0.999 203 Q CA -0.118 55.220 55.803 -0.776 0.000 0.886 203 Q CB 0.334 28.448 28.738 -1.038 0.000 1.243 203 Q HN 0.285 nan 8.270 nan 0.000 0.415 204 L N 0.576 121.307 121.223 -0.820 0.000 2.307 204 L HA 0.114 4.454 4.340 -0.001 0.000 0.211 204 L C 0.504 177.200 176.870 -0.290 0.000 1.099 204 L CA 0.308 54.916 54.840 -0.386 0.000 0.816 204 L CB -0.451 41.534 42.059 -0.123 0.000 0.952 204 L HN 0.708 nan 8.230 nan 0.000 0.455 205 W N 0.774 121.970 121.300 -0.173 0.000 2.251 205 W HA 0.563 5.222 4.660 -0.001 0.000 0.329 205 W C -2.095 174.300 176.519 -0.207 0.000 1.234 205 W CA -2.415 54.783 57.345 -0.245 0.000 1.228 205 W CB -1.110 28.087 29.460 -0.438 0.000 1.135 205 W HN -0.270 nan 8.180 nan 0.000 0.576 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.101 63.100 0.001 0.000 0.800 206 P CB 0.000 31.694 31.700 -0.010 0.000 0.726