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 1jd2_1_M DATA FIRST_RESID -8 DATA SEQUENCE TQQPIVTGXT SVISMKYDNG VIIAADNLGS YGSLLRFNGV ERLIPVGDNT DATA SEQUENCE VVGISGDISD MQHIERLLKD LVTENAYLAA AXLEPSYIFE YLATVMYQRR DATA SEQUENCE MNPLWNAIIV AGVNGDQFLR YVNLLGVTYS SPTLATGFGA HMANPLLRKI DATA SEQUENCE XXPKTTVQVA EEAIVNAMRV LYYRDARSSR NFSLAIIDKT XGLTFKKNLQ DATA SEQUENCE VENMKWDFAK DIKGYGTQKI 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 -8 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.749 174.700 0.082 0.000 1.109 -8 T CA 0.000 62.146 62.100 0.077 0.000 1.349 -8 T CB 0.000 68.892 68.868 0.040 0.000 0.612 -7 Q N 1.737 121.616 119.800 0.132 0.000 2.841 -7 Q HA 0.652 4.992 4.340 -0.000 0.000 0.309 -7 Q C -2.169 173.750 176.000 -0.134 0.000 0.868 -7 Q CA -1.462 54.359 55.803 0.030 0.000 0.760 -7 Q CB 1.588 30.356 28.738 0.051 0.000 1.454 -7 Q HN 0.567 nan 8.270 nan 0.000 0.449 -6 Q N -0.479 119.113 119.800 -0.347 0.000 2.271 -6 Q HA 0.620 4.960 4.340 -0.000 0.000 0.268 -6 Q C -2.804 172.807 176.000 -0.648 0.000 1.021 -6 Q CA -2.018 53.386 55.803 -0.665 0.000 0.802 -6 Q CB 2.240 30.757 28.738 -0.369 0.000 1.282 -6 Q HN 0.431 nan 8.270 nan 0.000 0.431 -5 P HA 0.032 nan 4.420 nan 0.000 0.269 -5 P C -0.386 176.707 177.300 -0.345 0.000 1.209 -5 P CA -0.166 62.582 63.100 -0.586 0.000 0.776 -5 P CB 1.072 32.331 31.700 -0.734 0.000 0.876 -4 I N 1.322 121.778 120.570 -0.190 0.000 5.140 -4 I HA 0.075 4.245 4.170 -0.000 0.000 0.235 -4 I C 0.776 176.865 176.117 -0.046 0.000 0.959 -4 I CA 0.028 61.243 61.300 -0.143 0.000 1.873 -4 I CB -0.949 37.017 38.000 -0.055 0.000 1.501 -4 I HN 0.004 nan 8.210 nan 0.000 0.467 -3 V N 3.596 123.563 119.914 0.088 0.000 2.479 -3 V HA 0.247 4.367 4.120 -0.000 0.000 0.281 -3 V C 0.300 176.462 176.094 0.114 0.000 1.031 -3 V CA 0.124 62.530 62.300 0.178 0.000 1.038 -3 V CB -0.025 31.960 31.823 0.271 0.000 0.981 -3 V HN 0.713 nan 8.190 nan 0.000 0.478 -2 T N 2.391 117.010 114.554 0.108 0.000 2.930 -2 T HA 0.858 5.208 4.350 -0.000 0.000 0.290 -2 T C 0.019 174.792 174.700 0.121 0.000 1.052 -2 T CA -0.287 61.870 62.100 0.096 0.000 1.017 -2 T CB 2.144 71.048 68.868 0.061 0.000 1.137 -2 T HN 0.805 nan 8.240 nan 0.000 0.511 2 S N 0.076 115.870 115.700 0.155 0.000 2.525 2 S HA 0.337 4.807 4.470 -0.000 0.000 0.282 2 S C -0.391 174.277 174.600 0.114 0.000 1.324 2 S CA -0.128 58.154 58.200 0.137 0.000 1.025 2 S CB 0.121 63.411 63.200 0.150 0.000 0.820 2 S HN 0.667 nan 8.310 nan 0.000 0.514 3 V N 3.388 123.368 119.914 0.109 0.000 2.612 3 V HA 0.482 4.602 4.120 -0.000 0.000 0.301 3 V C -0.165 175.985 176.094 0.092 0.000 1.059 3 V CA -0.658 61.703 62.300 0.102 0.000 0.886 3 V CB 1.373 33.264 31.823 0.112 0.000 1.007 3 V HN 0.790 nan 8.190 nan 0.000 0.426 4 I N 2.659 123.274 120.570 0.075 0.000 2.693 4 I HA 1.048 5.218 4.170 -0.000 0.000 0.303 4 I C -0.245 175.909 176.117 0.061 0.000 1.025 4 I CA -0.499 60.838 61.300 0.061 0.000 1.086 4 I CB 2.475 40.499 38.000 0.040 0.000 1.268 4 I HN 0.693 nan 8.210 nan 0.000 0.440 5 S N 4.902 120.633 115.700 0.053 0.000 2.578 5 S HA 0.766 5.236 4.470 -0.000 0.000 0.272 5 S C -0.874 173.752 174.600 0.043 0.000 1.145 5 S CA -0.909 57.323 58.200 0.054 0.000 0.835 5 S CB 1.757 64.991 63.200 0.057 0.000 1.104 5 S HN 1.115 nan 8.310 nan 0.000 0.458 6 M N 0.214 119.847 119.600 0.055 0.000 2.682 6 M HA 0.692 5.172 4.480 -0.000 0.000 0.272 6 M C -1.729 174.626 176.300 0.092 0.000 1.232 6 M CA -0.882 54.450 55.300 0.054 0.000 0.849 6 M CB 2.082 34.714 32.600 0.052 0.000 1.695 6 M HN 0.862 nan 8.290 nan 0.000 0.481 7 K N 0.658 121.104 120.400 0.077 0.000 2.221 7 K HA 0.824 5.144 4.320 -0.000 0.000 0.243 7 K C -1.688 175.013 176.600 0.168 0.000 0.968 7 K CA -0.587 55.751 56.287 0.085 0.000 0.846 7 K CB 1.776 34.263 32.500 -0.022 0.000 1.141 7 K HN 0.824 nan 8.250 nan 0.000 0.434 8 Y N -1.626 118.672 120.300 -0.004 0.000 2.705 8 Y HA 0.291 4.841 4.550 -0.000 0.000 0.332 8 Y C 0.574 176.474 175.900 0.001 0.000 1.157 8 Y CA -0.952 57.147 58.100 -0.002 0.000 1.091 8 Y CB 0.114 38.575 38.460 0.001 0.000 1.301 8 Y HN 0.728 nan 8.280 nan 0.000 0.488 9 D N -0.093 120.382 120.400 0.125 0.000 2.203 9 D HA -0.249 4.391 4.640 -0.000 0.000 0.199 9 D C 0.027 176.257 176.300 -0.117 0.000 0.997 9 D CA 2.223 56.233 54.000 0.017 0.000 0.863 9 D CB -0.565 40.289 40.800 0.091 0.000 0.928 9 D HN 0.778 nan 8.370 nan 0.000 0.458 10 N N -0.831 117.692 118.700 -0.296 0.000 2.235 10 N HA 0.440 5.180 4.740 -0.000 0.000 0.231 10 N C 0.439 175.621 175.510 -0.547 0.000 1.177 10 N CA 0.061 52.933 53.050 -0.297 0.000 0.874 10 N CB 1.531 40.013 38.487 -0.007 0.000 1.097 10 N HN 0.356 nan 8.380 nan 0.000 0.518 11 G N 0.315 108.565 108.800 -0.917 0.000 2.439 11 G HA2 0.183 4.143 3.960 -0.000 0.000 0.186 11 G HA3 0.183 4.143 3.960 -0.000 0.000 0.186 11 G C -1.775 172.758 174.900 -0.612 0.000 1.260 11 G CA -0.112 44.619 45.100 -0.616 0.000 1.020 11 G HN 0.226 nan 8.290 nan 0.000 0.470 12 V N -1.981 117.830 119.914 -0.172 0.000 3.159 12 V HA 0.916 5.036 4.120 -0.000 0.000 0.308 12 V C -0.796 175.455 176.094 0.261 0.000 1.190 12 V CA -1.171 61.182 62.300 0.088 0.000 1.037 12 V CB 1.904 33.749 31.823 0.037 0.000 1.060 12 V HN 1.093 nan 8.190 nan 0.000 0.437 13 I N 2.578 123.278 120.570 0.216 0.000 2.647 13 I HA 0.695 4.865 4.170 -0.000 0.000 0.295 13 I C -1.027 175.145 176.117 0.091 0.000 1.078 13 I CA -0.608 60.778 61.300 0.143 0.000 1.048 13 I CB 2.198 40.259 38.000 0.101 0.000 1.239 13 I HN 0.867 nan 8.210 nan 0.000 0.421 14 I N 3.989 124.599 120.570 0.065 0.000 2.841 14 I HA 0.846 5.016 4.170 -0.000 0.000 0.298 14 I C -1.617 174.526 176.117 0.045 0.000 1.304 14 I CA -0.138 61.199 61.300 0.061 0.000 1.019 14 I CB 2.148 40.191 38.000 0.072 0.000 1.282 14 I HN 0.761 nan 8.210 nan 0.000 0.432 15 A N 4.823 127.683 122.820 0.066 0.000 2.612 15 A HA 1.015 5.335 4.320 -0.000 0.000 0.293 15 A C -1.731 175.917 177.584 0.107 0.000 1.075 15 A CA -0.057 52.033 52.037 0.090 0.000 0.680 15 A CB 1.735 20.830 19.000 0.158 0.000 1.279 15 A HN 1.694 nan 8.150 nan 0.000 0.411 16 A N 1.129 124.032 122.820 0.138 0.000 2.582 16 A HA 0.623 4.943 4.320 -0.000 0.000 0.297 16 A C -0.728 176.953 177.584 0.162 0.000 1.059 16 A CA -0.017 52.096 52.037 0.127 0.000 0.705 16 A CB 0.540 19.607 19.000 0.112 0.000 1.279 16 A HN 1.589 nan 8.150 nan 0.000 0.404 17 D N 0.974 121.459 120.400 0.140 0.000 2.312 17 D HA 0.177 4.817 4.640 -0.000 0.000 0.244 17 D C -0.173 176.207 176.300 0.134 0.000 1.328 17 D CA -0.059 54.034 54.000 0.155 0.000 0.965 17 D CB 0.307 41.157 40.800 0.083 0.000 1.140 17 D HN 0.244 nan 8.370 nan 0.000 0.523 18 N N -0.613 118.158 118.700 0.119 0.000 2.914 18 N HA 0.306 5.046 4.740 -0.000 0.000 0.304 18 N C -1.238 174.340 175.510 0.114 0.000 1.727 18 N CA -0.428 52.688 53.050 0.110 0.000 0.986 18 N CB 0.346 38.890 38.487 0.095 0.000 1.297 18 N HN 0.319 nan 8.380 nan 0.000 0.490 19 L N -0.376 120.921 121.223 0.122 0.000 2.371 19 L HA 0.838 5.178 4.340 -0.000 0.000 0.262 19 L C -0.299 176.667 176.870 0.160 0.000 1.006 19 L CA -0.644 54.277 54.840 0.135 0.000 0.818 19 L CB 2.182 44.310 42.059 0.115 0.000 1.354 19 L HN 0.224 nan 8.230 nan 0.000 0.415 20 G N 1.764 110.683 108.800 0.199 0.000 2.990 20 G HA2 0.517 4.477 3.960 -0.000 0.000 0.300 20 G HA3 0.517 4.477 3.960 -0.000 0.000 0.300 20 G C -1.163 173.853 174.900 0.193 0.000 1.498 20 G CA -0.341 44.903 45.100 0.239 0.000 1.074 20 G HN 0.606 nan 8.290 nan 0.000 0.542 21 S N 0.952 116.740 115.700 0.146 0.000 2.545 21 S HA 0.253 4.723 4.470 -0.000 0.000 0.275 21 S C -0.647 174.042 174.600 0.148 0.000 1.299 21 S CA -0.450 57.818 58.200 0.113 0.000 1.048 21 S CB 1.429 64.687 63.200 0.097 0.000 0.938 21 S HN 0.588 nan 8.310 nan 0.000 0.496 22 Y N 2.720 123.004 120.300 -0.026 0.000 2.921 22 Y HA 0.487 5.037 4.550 -0.000 0.000 0.346 22 Y C 0.916 176.802 175.900 -0.022 0.000 1.182 22 Y CA 0.624 58.710 58.100 -0.023 0.000 1.319 22 Y CB -0.738 37.686 38.460 -0.061 0.000 1.403 22 Y HN 1.092 nan 8.280 nan 0.000 0.554 23 G N 1.614 110.377 108.800 -0.061 0.000 2.527 23 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.262 23 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.262 23 G C 1.071 175.979 174.900 0.014 0.000 1.153 23 G CA 0.329 45.384 45.100 -0.075 0.000 0.954 23 G HN 0.972 nan 8.290 nan 0.000 0.552 24 S N -0.135 115.580 115.700 0.026 0.000 2.470 24 S HA 0.371 4.841 4.470 -0.000 0.000 0.225 24 S C 1.209 175.841 174.600 0.053 0.000 1.006 24 S CA 1.365 59.591 58.200 0.043 0.000 0.934 24 S CB 0.131 63.351 63.200 0.034 0.000 0.778 24 S HN 1.700 nan 8.310 nan 0.000 0.517 25 L N 3.186 124.450 121.223 0.069 0.000 2.369 25 L HA 0.389 4.729 4.340 -0.000 0.000 0.279 25 L C -0.363 176.525 176.870 0.030 0.000 1.108 25 L CA -0.339 54.531 54.840 0.049 0.000 0.852 25 L CB 0.002 42.100 42.059 0.066 0.000 1.169 25 L HN 0.233 nan 8.230 nan 0.000 0.452 26 L N 6.475 127.705 121.223 0.012 0.000 2.395 26 L HA 0.264 4.604 4.340 -0.000 0.000 0.268 26 L C 1.516 178.342 176.870 -0.072 0.000 1.223 26 L CA -0.078 54.768 54.840 0.009 0.000 1.093 26 L CB -0.474 41.609 42.059 0.039 0.000 1.349 26 L HN 0.822 nan 8.230 nan 0.000 0.427 27 R N 2.250 122.650 120.500 -0.167 0.000 2.061 27 R HA 0.007 4.346 4.340 -0.000 0.000 0.230 27 R C -0.037 175.901 176.300 -0.604 0.000 1.140 27 R CA 1.299 57.104 56.100 -0.491 0.000 0.940 27 R CB 0.212 30.029 30.300 -0.804 0.000 0.839 27 R HN 0.266 nan 8.270 nan 0.000 0.429 28 F N -0.107 119.870 119.950 0.045 0.000 2.427 28 F HA 0.305 4.832 4.527 -0.000 0.000 0.346 28 F C 0.337 176.164 175.800 0.044 0.000 1.120 28 F CA -0.748 57.275 58.000 0.038 0.000 1.033 28 F CB 1.687 40.710 39.000 0.038 0.000 1.126 28 F HN -0.028 nan 8.300 nan 0.000 0.462 29 N N 0.980 119.803 118.700 0.205 0.000 2.214 29 N HA 0.224 4.964 4.740 -0.000 0.000 0.214 29 N C 0.660 176.241 175.510 0.117 0.000 1.132 29 N CA -0.119 53.009 53.050 0.130 0.000 0.856 29 N CB 0.598 39.136 38.487 0.085 0.000 1.020 29 N HN 0.797 nan 8.380 nan 0.000 0.509 30 G N 0.334 109.214 108.800 0.133 0.000 4.904 30 G HA2 0.287 4.247 3.960 -0.000 0.000 0.265 30 G HA3 0.287 4.247 3.960 -0.000 0.000 0.265 30 G C -0.819 174.130 174.900 0.081 0.000 1.227 30 G CA -0.047 45.107 45.100 0.091 0.000 0.926 30 G HN -0.020 nan 8.290 nan 0.000 0.581 31 V N 0.836 120.810 119.914 0.100 0.000 2.370 31 V HA 0.388 4.508 4.120 -0.000 0.000 0.283 31 V C -0.340 175.811 176.094 0.096 0.000 1.023 31 V CA -0.764 61.590 62.300 0.089 0.000 0.857 31 V CB 1.624 33.515 31.823 0.114 0.000 0.985 31 V HN 0.450 nan 8.190 nan 0.000 0.443 32 E N 4.663 124.917 120.200 0.090 0.000 2.167 32 E HA 0.345 4.695 4.350 -0.000 0.000 0.284 32 E C 0.561 177.232 176.600 0.119 0.000 1.016 32 E CA -0.114 56.358 56.400 0.120 0.000 0.817 32 E CB 0.762 30.537 29.700 0.124 0.000 1.080 32 E HN 0.498 nan 8.360 nan 0.000 0.397 33 R N 3.953 124.533 120.500 0.133 0.000 2.432 33 R HA 0.285 4.625 4.340 -0.000 0.000 0.260 33 R C -0.109 176.275 176.300 0.140 0.000 0.935 33 R CA -0.176 55.998 56.100 0.124 0.000 1.080 33 R CB 0.324 30.694 30.300 0.117 0.000 1.155 33 R HN 0.384 nan 8.270 nan 0.000 0.531 34 L N 2.174 123.510 121.223 0.188 0.000 2.276 34 L HA 0.465 4.805 4.340 -0.000 0.000 0.286 34 L C -0.349 176.669 176.870 0.246 0.000 1.024 34 L CA -0.487 54.494 54.840 0.235 0.000 0.826 34 L CB 1.550 43.782 42.059 0.289 0.000 1.211 34 L HN -0.030 nan 8.230 nan 0.000 0.422 35 I N 5.704 126.374 120.570 0.168 0.000 2.307 35 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 35 I C -2.202 173.975 176.117 0.100 0.000 1.021 35 I CA -1.881 59.482 61.300 0.106 0.000 1.224 35 I CB 1.518 39.568 38.000 0.083 0.000 1.376 35 I HN 0.282 nan 8.210 nan 0.000 0.470 36 P HA 0.208 nan 4.420 nan 0.000 0.284 36 P C -0.669 176.643 177.300 0.021 0.000 1.253 36 P CA -0.325 62.800 63.100 0.042 0.000 0.800 36 P CB 1.305 32.974 31.700 -0.051 0.000 0.961 37 V N 3.048 122.983 119.914 0.035 0.000 2.380 37 V HA 0.592 4.712 4.120 -0.000 0.000 0.268 37 V C 0.712 176.814 176.094 0.014 0.000 1.008 37 V CA 0.556 62.870 62.300 0.023 0.000 0.823 37 V CB 0.091 31.938 31.823 0.040 0.000 1.053 37 V HN 1.025 nan 8.190 nan 0.000 0.446 38 G N 4.769 113.568 108.800 -0.001 0.000 2.481 38 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.230 38 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.230 38 G C -0.183 174.719 174.900 0.003 0.000 1.210 38 G CA 0.223 45.322 45.100 -0.003 0.000 0.936 38 G HN 0.907 nan 8.290 nan 0.000 0.583 39 D N -0.073 120.331 120.400 0.007 0.000 2.720 39 D HA 0.272 4.912 4.640 -0.000 0.000 0.285 39 D C 0.556 176.868 176.300 0.019 0.000 1.359 39 D CA 0.400 54.408 54.000 0.015 0.000 0.818 39 D CB -1.239 39.567 40.800 0.009 0.000 1.108 39 D HN 1.045 nan 8.370 nan 0.000 0.474 40 N N -1.844 116.868 118.700 0.020 0.000 2.093 40 N HA 0.049 4.789 4.740 -0.000 0.000 0.226 40 N C -1.008 174.516 175.510 0.023 0.000 1.388 40 N CA -0.493 52.567 53.050 0.016 0.000 0.752 40 N CB 0.872 39.354 38.487 -0.007 0.000 1.240 40 N HN -0.095 nan 8.380 nan 0.000 0.529 41 T N 0.740 115.320 114.554 0.044 0.000 3.097 41 T HA 0.347 4.697 4.350 -0.000 0.000 0.332 41 T C -1.608 173.147 174.700 0.092 0.000 1.269 41 T CA -0.383 61.755 62.100 0.063 0.000 1.076 41 T CB 2.567 71.461 68.868 0.044 0.000 1.209 41 T HN -0.013 nan 8.240 nan 0.000 0.474 42 V N 3.077 123.061 119.914 0.117 0.000 2.588 42 V HA 0.648 4.768 4.120 -0.000 0.000 0.304 42 V C -0.547 175.629 176.094 0.137 0.000 1.042 42 V CA -0.741 61.643 62.300 0.141 0.000 0.877 42 V CB 2.101 34.024 31.823 0.167 0.000 0.996 42 V HN 0.695 nan 8.190 nan 0.000 0.425 43 V N 3.617 123.612 119.914 0.135 0.000 2.409 43 V HA 0.760 4.880 4.120 -0.000 0.000 0.291 43 V C 0.588 176.756 176.094 0.123 0.000 1.020 43 V CA -0.172 62.206 62.300 0.130 0.000 0.848 43 V CB 1.829 33.727 31.823 0.126 0.000 0.990 43 V HN 0.983 nan 8.190 nan 0.000 0.430 44 G N 5.494 114.362 108.800 0.114 0.000 2.379 44 G HA2 0.748 4.708 3.960 -0.000 0.000 0.327 44 G HA3 0.748 4.708 3.960 -0.000 0.000 0.327 44 G C -0.963 173.992 174.900 0.092 0.000 1.145 44 G CA -0.445 44.720 45.100 0.108 0.000 0.905 44 G HN 0.604 nan 8.290 nan 0.000 0.466 45 I N 1.720 122.345 120.570 0.092 0.000 2.466 45 I HA 0.379 4.549 4.170 -0.000 0.000 0.289 45 I C 0.136 176.306 176.117 0.089 0.000 1.026 45 I CA -0.728 60.618 61.300 0.078 0.000 1.078 45 I CB 2.398 40.442 38.000 0.073 0.000 1.249 45 I HN 0.574 nan 8.210 nan 0.000 0.429 46 S N 3.938 119.689 115.700 0.086 0.000 2.607 46 S HA 1.013 5.483 4.470 -0.000 0.000 0.303 46 S C -0.094 174.573 174.600 0.113 0.000 1.086 46 S CA -0.032 58.231 58.200 0.105 0.000 0.995 46 S CB 2.350 65.619 63.200 0.115 0.000 1.084 46 S HN 1.255 nan 8.310 nan 0.000 0.507 47 G N 1.197 110.079 108.800 0.136 0.000 2.297 47 G HA2 0.013 3.973 3.960 -0.000 0.000 0.209 47 G HA3 0.013 3.973 3.960 -0.000 0.000 0.209 47 G C -1.259 173.729 174.900 0.146 0.000 1.267 47 G CA -0.343 44.866 45.100 0.182 0.000 1.127 47 G HN 0.973 nan 8.290 nan 0.000 0.498 48 D N 0.658 121.152 120.400 0.158 0.000 2.425 48 D HA 0.194 4.834 4.640 -0.000 0.000 0.247 48 D C 1.529 177.884 176.300 0.091 0.000 1.147 48 D CA -0.413 53.641 54.000 0.091 0.000 0.879 48 D CB 0.587 41.432 40.800 0.075 0.000 1.179 48 D HN 0.212 nan 8.370 nan 0.000 0.456 49 I N 3.202 123.823 120.570 0.085 0.000 2.233 49 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 49 I C 2.681 178.839 176.117 0.068 0.000 1.093 49 I CA 0.875 62.225 61.300 0.083 0.000 1.380 49 I CB -1.713 36.344 38.000 0.095 0.000 1.067 49 I HN 0.541 nan 8.210 nan 0.000 0.413 50 S N 1.251 116.987 115.700 0.060 0.000 2.372 50 S HA -0.273 4.197 4.470 -0.000 0.000 0.227 50 S C 1.706 176.345 174.600 0.066 0.000 1.044 50 S CA 1.913 60.145 58.200 0.054 0.000 1.050 50 S CB -0.733 62.493 63.200 0.044 0.000 0.901 50 S HN 0.368 nan 8.310 nan 0.000 0.447 51 D N 0.978 121.410 120.400 0.054 0.000 2.178 51 D HA -0.044 4.596 4.640 -0.000 0.000 0.201 51 D C 1.872 178.223 176.300 0.085 0.000 0.980 51 D CA 1.247 55.270 54.000 0.039 0.000 0.842 51 D CB -0.428 40.386 40.800 0.023 0.000 0.948 51 D HN 0.515 nan 8.370 nan 0.000 0.472 52 M N 0.270 119.920 119.600 0.084 0.000 2.067 52 M HA -0.237 4.243 4.480 -0.000 0.000 0.260 52 M C 1.946 178.305 176.300 0.097 0.000 1.069 52 M CA 1.560 56.913 55.300 0.087 0.000 1.117 52 M CB -0.051 32.597 32.600 0.080 0.000 1.334 52 M HN -0.074 nan 8.290 nan 0.000 0.407 53 Q N -1.283 118.568 119.800 0.085 0.000 2.197 53 Q HA -0.299 4.041 4.340 -0.000 0.000 0.207 53 Q C 1.833 177.894 176.000 0.102 0.000 0.984 53 Q CA 2.211 58.057 55.803 0.071 0.000 0.869 53 Q CB -0.538 28.228 28.738 0.045 0.000 0.906 53 Q HN 0.735 nan 8.270 nan 0.000 0.426 54 H N 0.550 119.632 119.070 0.020 0.000 2.299 54 H HA -0.034 4.522 4.556 -0.000 0.000 0.302 54 H C 1.867 177.209 175.328 0.023 0.000 1.078 54 H CA 1.550 57.609 56.048 0.019 0.000 1.323 54 H CB 0.009 29.782 29.762 0.018 0.000 1.381 54 H HN 0.123 nan 8.280 nan 0.000 0.498 55 I N 0.857 121.580 120.570 0.256 0.000 2.657 55 I HA -0.216 3.954 4.170 -0.000 0.000 0.261 55 I C 2.002 178.169 176.117 0.083 0.000 1.212 55 I CA 1.148 62.546 61.300 0.162 0.000 1.453 55 I CB -0.381 37.690 38.000 0.119 0.000 1.092 55 I HN 0.528 nan 8.210 nan 0.000 0.452 56 E N 0.939 121.176 120.200 0.063 0.000 2.006 56 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 56 E C 2.307 178.908 176.600 0.001 0.000 0.993 56 E CA 0.867 57.287 56.400 0.033 0.000 0.808 56 E CB -0.120 29.596 29.700 0.026 0.000 0.764 56 E HN 0.342 nan 8.360 nan 0.000 0.449 57 R N 0.846 121.326 120.500 -0.034 0.000 2.117 57 R HA -0.167 4.173 4.340 -0.000 0.000 0.243 57 R C 2.442 178.694 176.300 -0.080 0.000 1.143 57 R CA 1.036 57.091 56.100 -0.075 0.000 0.968 57 R CB -0.252 29.972 30.300 -0.127 0.000 0.863 57 R HN 0.167 nan 8.270 nan 0.000 0.444 58 L N 0.415 121.587 121.223 -0.084 0.000 2.083 58 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 58 L C 2.329 179.233 176.870 0.056 0.000 1.083 58 L CA 1.180 56.018 54.840 -0.003 0.000 0.752 58 L CB -0.281 41.824 42.059 0.077 0.000 0.899 58 L HN 0.298 nan 8.230 nan 0.000 0.433 59 L N -0.628 120.627 121.223 0.054 0.000 2.005 59 L HA -0.219 4.121 4.340 -0.000 0.000 0.207 59 L C 2.575 179.439 176.870 -0.010 0.000 1.072 59 L CA 1.357 56.225 54.840 0.046 0.000 0.744 59 L CB -0.528 41.564 42.059 0.055 0.000 0.895 59 L HN 0.142 nan 8.230 nan 0.000 0.433 60 K N -0.105 120.282 120.400 -0.022 0.000 2.160 60 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 60 K C 1.775 178.333 176.600 -0.071 0.000 1.047 60 K CA 1.606 57.867 56.287 -0.044 0.000 0.930 60 K CB -0.228 32.248 32.500 -0.039 0.000 0.720 60 K HN 0.367 nan 8.250 nan 0.000 0.450 61 D N 0.874 121.231 120.400 -0.071 0.000 2.084 61 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 61 D C 1.953 178.163 176.300 -0.150 0.000 0.990 61 D CA 0.847 54.785 54.000 -0.102 0.000 0.826 61 D CB -0.007 40.748 40.800 -0.076 0.000 0.971 61 D HN 0.116 nan 8.370 nan 0.000 0.453 62 L N 0.953 122.096 121.223 -0.133 0.000 2.043 62 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 62 L C 2.575 179.341 176.870 -0.173 0.000 1.075 62 L CA 1.046 55.772 54.840 -0.189 0.000 0.752 62 L CB -0.289 41.668 42.059 -0.171 0.000 0.891 62 L HN -0.047 nan 8.230 nan 0.000 0.432 63 V N -0.379 119.460 119.914 -0.126 0.000 2.233 63 V HA -0.342 3.778 4.120 -0.000 0.000 0.247 63 V C 2.554 178.542 176.094 -0.178 0.000 1.050 63 V CA 2.482 64.712 62.300 -0.116 0.000 1.010 63 V CB -0.578 31.200 31.823 -0.075 0.000 0.637 63 V HN 0.526 nan 8.190 nan 0.000 0.444 64 T N -0.639 113.786 114.554 -0.215 0.000 2.607 64 T HA -0.299 4.051 4.350 -0.000 0.000 0.267 64 T C 1.849 176.140 174.700 -0.681 0.000 1.049 64 T CA 2.068 63.965 62.100 -0.337 0.000 1.162 64 T CB -0.356 68.333 68.868 -0.299 0.000 0.863 64 T HN 0.510 nan 8.240 nan 0.000 0.424 65 E N 0.681 120.478 120.200 -0.671 0.000 2.331 65 E HA -0.132 4.218 4.350 -0.000 0.000 0.199 65 E C 1.927 178.273 176.600 -0.422 0.000 1.008 65 E CA 0.839 56.797 56.400 -0.735 0.000 0.843 65 E CB -0.162 29.313 29.700 -0.375 0.000 0.761 65 E HN 0.415 nan 8.360 nan 0.000 0.507 66 N N -0.842 117.679 118.700 -0.297 0.000 2.333 66 N HA 0.015 4.755 4.740 -0.000 0.000 0.178 66 N C 1.430 176.883 175.510 -0.095 0.000 1.018 66 N CA 1.046 54.000 53.050 -0.160 0.000 0.882 66 N CB -0.092 38.323 38.487 -0.120 0.000 0.984 66 N HN 0.176 nan 8.380 nan 0.000 0.434 67 A N -0.251 122.503 122.820 -0.110 0.000 1.969 67 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 67 A C 0.698 178.361 177.584 0.131 0.000 1.169 67 A CA 0.666 52.703 52.037 0.000 0.000 0.635 67 A CB -0.975 18.027 19.000 0.004 0.000 0.810 67 A HN 0.420 nan 8.150 nan 0.000 0.445 68 Y N 0.665 120.945 120.300 -0.033 0.000 2.910 68 Y HA -0.038 4.512 4.550 -0.000 0.000 0.350 68 Y C 0.972 176.854 175.900 -0.031 0.000 1.194 68 Y CA -0.413 57.668 58.100 -0.031 0.000 1.305 68 Y CB -2.000 36.438 38.460 -0.035 0.000 1.227 68 Y HN 0.297 nan 8.280 nan 0.000 0.484 69 L N -0.950 120.278 121.223 0.007 0.000 4.389 69 L HA -0.309 4.031 4.340 -0.000 0.000 0.520 69 L C 1.012 177.886 176.870 0.008 0.000 0.978 69 L CA 0.557 55.401 54.840 0.007 0.000 0.878 69 L CB -1.543 40.520 42.059 0.007 0.000 1.857 69 L HN 0.358 nan 8.230 nan 0.000 0.957 70 A N -0.284 122.541 122.820 0.008 0.000 2.618 70 A HA 0.475 4.795 4.320 -0.000 0.000 0.293 70 A C 0.903 178.490 177.584 0.005 0.000 1.413 70 A CA 1.018 53.058 52.037 0.004 0.000 1.074 70 A CB -0.027 18.976 19.000 0.005 0.000 1.087 70 A HN 0.714 nan 8.150 nan 0.000 0.553 71 A N 2.304 125.154 122.820 0.051 0.000 2.597 71 A HA 0.658 4.978 4.320 -0.000 0.000 0.117 71 A C 1.202 178.847 177.584 0.102 0.000 1.465 71 A CA 0.761 52.826 52.037 0.046 0.000 2.326 71 A CB -1.096 17.919 19.000 0.024 0.000 2.358 71 A HN 2.316 nan 8.150 nan 0.000 1.040 75 E N 2.874 123.039 120.200 -0.059 0.000 2.202 75 E HA 0.337 4.687 4.350 -0.000 0.000 0.272 75 E C -1.963 174.397 176.600 -0.401 0.000 0.951 75 E CA -1.732 54.411 56.400 -0.430 0.000 0.813 75 E CB 2.161 31.248 29.700 -1.022 0.000 1.151 75 E HN 0.234 nan 8.360 nan 0.000 0.398 76 P HA -0.226 nan 4.420 nan 0.000 0.216 76 P C 1.453 178.432 177.300 -0.535 0.000 1.153 76 P CA 1.915 64.811 63.100 -0.340 0.000 0.858 76 P CB 0.164 31.646 31.700 -0.363 0.000 0.789 77 S N -2.130 113.054 115.700 -0.860 0.000 2.387 77 S HA -0.256 4.214 4.470 -0.000 0.000 0.230 77 S C 1.822 176.349 174.600 -0.121 0.000 1.035 77 S CA 1.368 59.179 58.200 -0.648 0.000 1.014 77 S CB -1.790 61.087 63.200 -0.539 0.000 0.836 77 S HN 0.059 nan 8.310 nan 0.000 0.466 78 Y N 2.072 122.313 120.300 -0.098 0.000 2.109 78 Y HA 0.136 4.686 4.550 -0.000 0.000 0.285 78 Y C 2.497 178.415 175.900 0.030 0.000 1.131 78 Y CA -0.168 57.913 58.100 -0.031 0.000 1.121 78 Y CB -1.270 37.157 38.460 -0.055 0.000 0.987 78 Y HN 0.220 nan 8.280 nan 0.000 0.495 79 I N -0.947 119.735 120.570 0.186 0.000 2.194 79 I HA -0.360 3.810 4.170 -0.000 0.000 0.246 79 I C 2.375 178.635 176.117 0.239 0.000 1.093 79 I CA 1.885 63.301 61.300 0.195 0.000 1.355 79 I CB -0.616 37.470 38.000 0.144 0.000 1.046 79 I HN 0.128 nan 8.210 nan 0.000 0.413 80 F N 1.934 121.935 119.950 0.085 0.000 2.060 80 F HA -0.253 4.274 4.527 -0.000 0.000 0.295 80 F C 2.605 178.479 175.800 0.124 0.000 1.120 80 F CA 1.910 59.987 58.000 0.128 0.000 1.205 80 F CB -0.103 39.032 39.000 0.225 0.000 0.986 80 F HN -0.083 nan 8.300 nan 0.000 0.470 81 E N -0.409 119.777 120.200 -0.023 0.000 2.171 81 E HA -0.302 4.048 4.350 -0.000 0.000 0.197 81 E C 1.901 178.454 176.600 -0.078 0.000 0.997 81 E CA 1.787 58.117 56.400 -0.117 0.000 0.810 81 E CB -0.659 29.090 29.700 0.083 0.000 0.738 81 E HN 0.643 nan 8.360 nan 0.000 0.467 82 Y N 0.553 120.795 120.300 -0.096 0.000 2.084 82 Y HA -0.168 4.382 4.550 -0.000 0.000 0.279 82 Y C 1.917 177.750 175.900 -0.112 0.000 1.119 82 Y CA 1.923 59.979 58.100 -0.073 0.000 1.101 82 Y CB -0.850 37.594 38.460 -0.026 0.000 0.989 82 Y HN 0.032 nan 8.280 nan 0.000 0.484 83 L N 0.196 121.269 121.223 -0.251 0.000 2.034 83 L HA -0.382 3.958 4.340 -0.000 0.000 0.217 83 L C 2.764 179.417 176.870 -0.360 0.000 1.077 83 L CA 1.678 56.303 54.840 -0.358 0.000 0.769 83 L CB -1.261 40.711 42.059 -0.145 0.000 0.890 83 L HN 0.467 nan 8.230 nan 0.000 0.435 84 A N -0.668 121.875 122.820 -0.463 0.000 1.873 84 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 84 A C 2.321 179.758 177.584 -0.245 0.000 1.193 84 A CA 2.697 54.461 52.037 -0.456 0.000 0.629 84 A CB -1.118 17.441 19.000 -0.734 0.000 0.826 84 A HN 0.441 nan 8.150 nan 0.000 0.447 85 T N -0.261 114.161 114.554 -0.220 0.000 2.720 85 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 85 T C 1.900 176.540 174.700 -0.100 0.000 1.037 85 T CA 1.778 63.809 62.100 -0.115 0.000 1.144 85 T CB -0.503 68.326 68.868 -0.064 0.000 0.864 85 T HN 0.237 nan 8.240 nan 0.000 0.444 86 V N 1.519 121.294 119.914 -0.231 0.000 2.307 86 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 86 V C 2.603 178.612 176.094 -0.142 0.000 1.045 86 V CA 1.274 63.440 62.300 -0.224 0.000 1.024 86 V CB -0.662 30.922 31.823 -0.399 0.000 0.651 86 V HN 0.389 nan 8.190 nan 0.000 0.449 87 M N -0.582 118.926 119.600 -0.154 0.000 2.073 87 M HA -0.220 4.260 4.480 -0.000 0.000 0.258 87 M C 2.311 178.557 176.300 -0.090 0.000 1.070 87 M CA 2.078 57.302 55.300 -0.128 0.000 1.103 87 M CB -1.374 31.141 32.600 -0.141 0.000 1.321 87 M HN 0.490 nan 8.290 nan 0.000 0.405 88 Y N 1.207 121.422 120.300 -0.141 0.000 2.181 88 Y HA -0.250 4.299 4.550 -0.000 0.000 0.288 88 Y C 2.511 178.360 175.900 -0.086 0.000 1.146 88 Y CA 1.931 59.968 58.100 -0.106 0.000 1.164 88 Y CB -0.327 38.077 38.460 -0.093 0.000 0.982 88 Y HN 0.348 nan 8.280 nan 0.000 0.515 89 Q N -0.451 119.375 119.800 0.042 0.000 2.096 89 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 89 Q C 2.229 178.164 176.000 -0.108 0.000 0.982 89 Q CA 1.417 57.215 55.803 -0.008 0.000 0.850 89 Q CB -0.128 28.620 28.738 0.016 0.000 0.901 89 Q HN 0.376 nan 8.270 nan 0.000 0.422 90 R N 1.030 121.460 120.500 -0.116 0.000 2.148 90 R HA -0.079 4.261 4.340 -0.000 0.000 0.227 90 R C 0.946 177.149 176.300 -0.163 0.000 1.103 90 R CA 0.668 56.694 56.100 -0.122 0.000 0.983 90 R CB -0.464 29.768 30.300 -0.113 0.000 0.874 90 R HN 0.195 nan 8.270 nan 0.000 0.451 91 R N 1.322 121.676 120.500 -0.243 0.000 2.609 91 R HA 0.104 4.444 4.340 -0.000 0.000 0.271 91 R C 0.133 176.268 176.300 -0.276 0.000 1.403 91 R CA 0.327 56.267 56.100 -0.267 0.000 1.138 91 R CB -0.000 30.105 30.300 -0.325 0.000 1.142 91 R HN -0.176 nan 8.270 nan 0.000 0.559 92 M N 2.337 121.888 119.600 -0.081 0.000 2.866 92 M HA 0.185 4.665 4.480 -0.000 0.000 0.319 92 M C -0.270 176.009 176.300 -0.034 0.000 1.244 92 M CA 0.165 55.430 55.300 -0.058 0.000 0.974 92 M CB -0.720 31.857 32.600 -0.038 0.000 1.291 92 M HN 0.799 nan 8.290 nan 0.000 0.513 93 N N 1.623 120.297 118.700 -0.044 0.000 2.666 93 N HA 0.164 4.904 4.740 -0.000 0.000 0.253 93 N C -2.894 172.595 175.510 -0.036 0.000 1.621 93 N CA -0.820 52.218 53.050 -0.019 0.000 0.785 93 N CB 1.802 40.276 38.487 -0.021 0.000 1.332 93 N HN -0.007 nan 8.380 nan 0.000 0.514 94 P HA 0.037 nan 4.420 nan 0.000 0.270 94 P C -0.524 176.765 177.300 -0.018 0.000 1.227 94 P CA -0.092 62.964 63.100 -0.074 0.000 0.788 94 P CB 1.420 33.037 31.700 -0.138 0.000 0.926 95 L N 1.582 122.771 121.223 -0.056 0.000 2.264 95 L HA 0.263 4.603 4.340 -0.000 0.000 0.287 95 L C 0.812 177.705 176.870 0.037 0.000 1.039 95 L CA -0.587 54.241 54.840 -0.020 0.000 0.829 95 L CB 0.604 42.615 42.059 -0.079 0.000 1.211 95 L HN 0.492 nan 8.230 nan 0.000 0.427 96 W N 5.717 126.980 121.300 -0.062 0.000 1.872 96 W HA 0.056 4.716 4.660 -0.000 0.000 0.503 96 W C -0.515 175.983 176.519 -0.035 0.000 0.794 96 W CA 0.218 57.537 57.345 -0.043 0.000 1.972 96 W CB -0.030 29.412 29.460 -0.029 0.000 1.730 96 W HN 0.660 nan 8.180 nan 0.000 0.253 97 N N 1.515 120.229 118.700 0.023 0.000 2.647 97 N HA 0.679 5.419 4.740 -0.000 0.000 0.266 97 N C -1.441 174.022 175.510 -0.079 0.000 1.373 97 N CA -0.791 52.270 53.050 0.019 0.000 0.807 97 N CB 1.599 40.092 38.487 0.009 0.000 1.513 97 N HN 0.040 nan 8.380 nan 0.000 0.505 98 A N 0.791 123.576 122.820 -0.058 0.000 2.353 98 A HA 0.782 5.102 4.320 -0.000 0.000 0.299 98 A C -1.267 176.240 177.584 -0.128 0.000 1.089 98 A CA -0.395 51.547 52.037 -0.158 0.000 0.736 98 A CB 0.225 19.241 19.000 0.027 0.000 1.195 98 A HN 0.595 nan 8.150 nan 0.000 0.447 99 I N 2.632 123.051 120.570 -0.252 0.000 2.545 99 I HA 0.495 4.665 4.170 -0.000 0.000 0.292 99 I C -0.771 175.310 176.117 -0.060 0.000 1.040 99 I CA -0.480 60.765 61.300 -0.091 0.000 1.068 99 I CB 2.188 40.157 38.000 -0.052 0.000 1.251 99 I HN 0.486 nan 8.210 nan 0.000 0.424 100 I N 5.657 126.258 120.570 0.052 0.000 2.436 100 I HA 0.390 4.560 4.170 -0.000 0.000 0.289 100 I C -0.742 175.436 176.117 0.100 0.000 1.010 100 I CA -0.912 60.440 61.300 0.086 0.000 1.098 100 I CB 2.226 40.294 38.000 0.113 0.000 1.266 100 I HN 0.180 nan 8.210 nan 0.000 0.434 101 V N 5.797 125.776 119.914 0.108 0.000 2.347 101 V HA 0.655 4.775 4.120 -0.000 0.000 0.280 101 V C 0.212 176.389 176.094 0.138 0.000 1.021 101 V CA -0.404 62.001 62.300 0.175 0.000 0.847 101 V CB 1.296 33.316 31.823 0.329 0.000 0.990 101 V HN 0.818 nan 8.190 nan 0.000 0.444 102 A N 3.827 126.733 122.820 0.143 0.000 2.356 102 A HA 1.023 5.343 4.320 -0.000 0.000 0.310 102 A C 0.121 177.791 177.584 0.142 0.000 1.075 102 A CA 0.150 52.260 52.037 0.122 0.000 0.746 102 A CB 1.811 20.859 19.000 0.080 0.000 1.221 102 A HN 1.290 nan 8.150 nan 0.000 0.443 103 G N -0.243 108.651 108.800 0.157 0.000 2.428 103 G HA2 0.595 4.555 3.960 -0.000 0.000 0.305 103 G HA3 0.595 4.555 3.960 -0.000 0.000 0.305 103 G C -1.336 173.615 174.900 0.085 0.000 1.260 103 G CA 0.272 45.434 45.100 0.104 0.000 0.853 103 G HN 1.295 nan 8.290 nan 0.000 0.480 104 V N 0.112 120.042 119.914 0.027 0.000 3.119 104 V HA 0.427 4.547 4.120 -0.000 0.000 0.311 104 V C 1.379 177.443 176.094 -0.049 0.000 1.259 104 V CA 0.112 62.410 62.300 -0.003 0.000 1.067 104 V CB 1.589 33.397 31.823 -0.024 0.000 1.123 104 V HN 1.460 nan 8.190 nan 0.000 0.463 105 N N 1.061 119.740 118.700 -0.035 0.000 2.178 105 N HA -0.321 4.419 4.740 -0.000 0.000 0.229 105 N C 1.048 176.545 175.510 -0.022 0.000 1.390 105 N CA 2.978 56.015 53.050 -0.022 0.000 0.820 105 N CB -1.054 37.423 38.487 -0.017 0.000 1.303 105 N HN 2.118 nan 8.380 nan 0.000 0.628 106 G N -1.754 107.029 108.800 -0.029 0.000 2.259 106 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 106 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 106 G C -0.362 174.518 174.900 -0.033 0.000 1.001 106 G CA 0.166 45.248 45.100 -0.030 0.000 0.627 106 G HN 0.615 nan 8.290 nan 0.000 0.501 107 D N 1.902 122.289 120.400 -0.023 0.000 2.506 107 D HA 0.425 5.065 4.640 -0.000 0.000 0.234 107 D C 1.024 177.323 176.300 -0.003 0.000 1.143 107 D CA 0.580 54.573 54.000 -0.012 0.000 0.871 107 D CB 0.489 41.295 40.800 0.009 0.000 1.190 107 D HN 0.520 nan 8.370 nan 0.000 0.459 108 Q N 0.664 120.454 119.800 -0.016 0.000 2.354 108 Q HA 0.528 4.868 4.340 -0.000 0.000 0.244 108 Q C -0.749 175.296 176.000 0.075 0.000 0.969 108 Q CA -0.093 55.699 55.803 -0.018 0.000 0.885 108 Q CB 0.864 29.551 28.738 -0.085 0.000 1.241 108 Q HN 0.449 nan 8.270 nan 0.000 0.461 109 F N 1.670 121.565 119.950 -0.093 0.000 2.581 109 F HA 0.656 5.183 4.527 -0.000 0.000 0.311 109 F C -1.971 173.767 175.800 -0.103 0.000 1.113 109 F CA -1.111 56.828 58.000 -0.102 0.000 0.935 109 F CB 1.356 40.292 39.000 -0.106 0.000 1.232 109 F HN 0.460 nan 8.300 nan 0.000 0.445 110 L N 6.425 127.154 121.223 -0.822 0.000 2.676 110 L HA 0.613 4.953 4.340 -0.000 0.000 0.262 110 L C -1.609 174.786 176.870 -0.791 0.000 0.932 110 L CA -0.152 54.362 54.840 -0.543 0.000 0.932 110 L CB 1.781 43.688 42.059 -0.253 0.000 1.355 110 L HN 0.806 nan 8.230 nan 0.000 0.421 111 R N 2.949 123.021 120.500 -0.713 0.000 2.710 111 R HA 0.533 4.873 4.340 -0.000 0.000 0.270 111 R C -2.161 173.943 176.300 -0.327 0.000 1.021 111 R CA -0.722 54.963 56.100 -0.691 0.000 0.889 111 R CB 1.872 31.374 30.300 -1.330 0.000 1.243 111 R HN 0.652 nan 8.270 nan 0.000 0.464 112 Y N 2.308 122.407 120.300 -0.334 0.000 2.485 112 Y HA 0.714 5.264 4.550 -0.000 0.000 0.345 112 Y C -1.692 174.115 175.900 -0.155 0.000 0.998 112 Y CA -0.726 57.229 58.100 -0.242 0.000 1.059 112 Y CB 2.057 40.247 38.460 -0.450 0.000 1.234 112 Y HN 0.354 nan 8.280 nan 0.000 0.461 113 V N 6.453 126.086 119.914 -0.468 0.000 2.932 113 V HA 0.594 4.714 4.120 -0.000 0.000 0.307 113 V C -1.892 173.761 176.094 -0.736 0.000 1.147 113 V CA -0.380 61.685 62.300 -0.391 0.000 0.951 113 V CB 1.806 33.562 31.823 -0.112 0.000 1.031 113 V HN 1.065 nan 8.190 nan 0.000 0.426 114 N N 4.339 122.723 118.700 -0.527 0.000 3.038 114 N HA 0.387 5.127 4.740 -0.000 0.000 0.307 114 N C 0.829 176.197 175.510 -0.237 0.000 1.441 114 N CA -0.363 52.438 53.050 -0.415 0.000 0.772 114 N CB 0.857 39.162 38.487 -0.302 0.000 1.651 114 N HN 0.831 nan 8.380 nan 0.000 0.593 115 L N -2.362 118.717 121.223 -0.241 0.000 2.456 115 L HA 0.012 4.352 4.340 -0.000 0.000 0.225 115 L C 0.779 177.512 176.870 -0.230 0.000 1.142 115 L CA 1.466 56.147 54.840 -0.266 0.000 0.796 115 L CB -0.661 41.136 42.059 -0.437 0.000 0.920 115 L HN 0.445 nan 8.230 nan 0.000 0.446 116 L N 0.262 121.386 121.223 -0.164 0.000 2.640 116 L HA 0.388 4.728 4.340 -0.000 0.000 0.230 116 L C 1.586 178.441 176.870 -0.025 0.000 1.123 116 L CA 0.371 55.143 54.840 -0.113 0.000 0.900 116 L CB -0.210 41.813 42.059 -0.061 0.000 1.146 116 L HN 0.527 nan 8.230 nan 0.000 0.484 117 G N 0.722 109.514 108.800 -0.014 0.000 2.143 117 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.248 117 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.248 117 G C 0.225 175.191 174.900 0.110 0.000 0.991 117 G CA 0.047 45.209 45.100 0.104 0.000 0.689 117 G HN 0.115 nan 8.290 nan 0.000 0.522 118 V N 2.040 122.002 119.914 0.080 0.000 2.508 118 V HA 0.571 4.691 4.120 -0.000 0.000 0.281 118 V C 0.974 177.123 176.094 0.092 0.000 1.041 118 V CA 0.784 63.165 62.300 0.135 0.000 1.016 118 V CB 1.162 33.109 31.823 0.207 0.000 0.984 118 V HN 0.809 nan 8.190 nan 0.000 0.478 119 T N 3.303 117.931 114.554 0.123 0.000 2.841 119 T HA 0.827 5.177 4.350 -0.000 0.000 0.283 119 T C -0.973 173.817 174.700 0.150 0.000 1.000 119 T CA -0.631 61.544 62.100 0.126 0.000 0.977 119 T CB 1.666 70.691 68.868 0.262 0.000 0.979 119 T HN 0.655 nan 8.240 nan 0.000 0.446 120 Y N -1.021 119.398 120.300 0.198 0.000 2.656 120 Y HA 0.848 5.398 4.550 -0.000 0.000 0.334 120 Y C -0.701 175.174 175.900 -0.042 0.000 1.179 120 Y CA -1.406 56.723 58.100 0.047 0.000 1.050 120 Y CB 1.167 39.620 38.460 -0.012 0.000 1.308 120 Y HN 0.814 nan 8.280 nan 0.000 0.456 121 S N 1.004 116.791 115.700 0.146 0.000 2.546 121 S HA 0.842 5.312 4.470 -0.000 0.000 0.274 121 S C -1.366 173.223 174.600 -0.018 0.000 1.121 121 S CA 0.173 58.355 58.200 -0.030 0.000 0.887 121 S CB 1.510 64.601 63.200 -0.181 0.000 1.094 121 S HN 1.537 nan 8.310 nan 0.000 0.474 122 S N 3.217 118.886 115.700 -0.052 0.000 2.578 122 S HA 0.553 5.023 4.470 -0.000 0.000 0.272 122 S C -2.722 171.843 174.600 -0.058 0.000 1.145 122 S CA -0.907 57.261 58.200 -0.055 0.000 0.835 122 S CB 1.126 64.290 63.200 -0.060 0.000 1.104 122 S HN 0.390 nan 8.310 nan 0.000 0.458 123 P HA 0.021 nan 4.420 nan 0.000 0.222 123 P C 0.333 177.622 177.300 -0.019 0.000 1.142 123 P CA 1.597 64.678 63.100 -0.032 0.000 0.788 123 P CB -0.176 31.511 31.700 -0.021 0.000 0.767 124 T N -3.693 110.847 114.554 -0.023 0.000 2.916 124 T HA 0.694 5.044 4.350 -0.000 0.000 0.305 124 T C -1.005 173.688 174.700 -0.013 0.000 1.119 124 T CA -0.887 61.207 62.100 -0.010 0.000 1.008 124 T CB 1.496 70.357 68.868 -0.011 0.000 1.129 124 T HN -0.207 nan 8.240 nan 0.000 0.480 125 L N 0.721 121.948 121.223 0.008 0.000 2.469 125 L HA 0.957 5.297 4.340 -0.000 0.000 0.256 125 L C -0.642 176.254 176.870 0.044 0.000 1.006 125 L CA -1.361 53.496 54.840 0.028 0.000 0.832 125 L CB 2.130 44.227 42.059 0.064 0.000 1.421 125 L HN 1.191 nan 8.230 nan 0.000 0.410 126 A N 0.341 123.191 122.820 0.049 0.000 2.586 126 A HA 0.802 5.122 4.320 -0.000 0.000 0.291 126 A C -0.836 176.801 177.584 0.088 0.000 1.062 126 A CA -0.231 51.846 52.037 0.066 0.000 0.666 126 A CB 1.933 20.951 19.000 0.029 0.000 1.281 126 A HN 0.702 nan 8.150 nan 0.000 0.421 127 T N -1.448 113.180 114.554 0.123 0.000 2.926 127 T HA 0.806 5.156 4.350 -0.000 0.000 0.289 127 T C 1.077 175.825 174.700 0.080 0.000 1.054 127 T CA 0.580 62.770 62.100 0.151 0.000 1.015 127 T CB 1.045 70.039 68.868 0.211 0.000 1.167 127 T HN 2.695 nan 8.240 nan 0.000 0.526 128 G N 0.894 109.726 108.800 0.053 0.000 2.652 128 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.318 128 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.318 128 G C 0.510 175.395 174.900 -0.026 0.000 1.295 128 G CA 0.881 45.977 45.100 -0.006 0.000 0.999 128 G HN 0.733 nan 8.290 nan 0.000 0.548 129 F N 2.231 122.260 119.950 0.131 0.000 2.126 129 F HA 0.013 4.540 4.527 -0.000 0.000 0.299 129 F C 3.090 178.953 175.800 0.104 0.000 1.096 129 F CA 2.359 60.465 58.000 0.175 0.000 1.255 129 F CB -0.984 38.100 39.000 0.141 0.000 0.997 129 F HN 0.545 nan 8.300 nan 0.000 0.479 130 G N -0.488 108.457 108.800 0.242 0.000 2.507 130 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.221 130 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.221 130 G C 1.909 176.842 174.900 0.054 0.000 1.119 130 G CA 1.089 46.268 45.100 0.132 0.000 0.751 130 G HN 0.527 nan 8.290 nan 0.000 0.574 131 A N 0.918 123.714 122.820 -0.041 0.000 1.869 131 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 131 A C 2.106 179.576 177.584 -0.190 0.000 1.203 131 A CA 2.163 54.076 52.037 -0.208 0.000 0.638 131 A CB -0.866 17.871 19.000 -0.439 0.000 0.831 131 A HN 0.573 nan 8.150 nan 0.000 0.450 132 H N -1.323 117.794 119.070 0.079 0.000 2.395 132 H HA 0.103 4.659 4.556 -0.000 0.000 0.299 132 H C 2.088 177.464 175.328 0.080 0.000 1.070 132 H CA 1.690 57.789 56.048 0.085 0.000 1.356 132 H CB -0.100 29.748 29.762 0.143 0.000 1.401 132 H HN 0.469 nan 8.280 nan 0.000 0.524 133 M N -0.710 119.016 119.600 0.211 0.000 2.718 133 M HA 0.232 4.712 4.480 -0.000 0.000 0.259 133 M C 2.557 178.897 176.300 0.066 0.000 1.240 133 M CA 0.720 56.094 55.300 0.123 0.000 1.210 133 M CB 0.222 32.889 32.600 0.111 0.000 1.281 133 M HN 0.272 nan 8.290 nan 0.000 0.515 134 A N 1.408 124.264 122.820 0.059 0.000 1.858 134 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 134 A C 1.876 179.469 177.584 0.016 0.000 1.190 134 A CA 2.020 54.074 52.037 0.029 0.000 0.617 134 A CB -0.946 18.071 19.000 0.028 0.000 0.827 134 A HN 0.428 nan 8.150 nan 0.000 0.443 135 N N 0.233 118.937 118.700 0.007 0.000 2.060 135 N HA -0.139 4.601 4.740 -0.000 0.000 0.195 135 N C -0.752 174.755 175.510 -0.006 0.000 1.028 135 N CA 2.129 55.173 53.050 -0.011 0.000 0.861 135 N CB -1.560 36.905 38.487 -0.037 0.000 1.029 135 N HN 0.312 nan 8.380 nan 0.000 0.428 136 P HA -0.091 nan 4.420 nan 0.000 0.216 136 P C 1.532 178.834 177.300 0.003 0.000 1.150 136 P CA 0.948 64.052 63.100 0.006 0.000 0.837 136 P CB 0.050 31.761 31.700 0.019 0.000 0.786 137 L N -1.631 119.596 121.223 0.006 0.000 2.007 137 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 137 L C 2.459 179.329 176.870 -0.000 0.000 1.073 137 L CA 1.272 56.113 54.840 0.003 0.000 0.744 137 L CB -1.169 40.892 42.059 0.003 0.000 0.898 137 L HN -0.087 nan 8.230 nan 0.000 0.435 138 L N -0.369 120.854 121.223 0.000 0.000 2.127 138 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 138 L C 2.702 179.572 176.870 -0.001 0.000 1.089 138 L CA 1.272 56.113 54.840 0.001 0.000 0.757 138 L CB -0.645 41.416 42.059 0.004 0.000 0.899 138 L HN 0.258 nan 8.230 nan 0.000 0.434 139 R N 0.506 121.002 120.500 -0.006 0.000 2.237 139 R HA -0.081 4.259 4.340 -0.000 0.000 0.219 139 R C 1.025 177.321 176.300 -0.007 0.000 1.080 139 R CA 0.562 56.656 56.100 -0.009 0.000 0.995 139 R CB -0.179 30.111 30.300 -0.016 0.000 0.875 139 R HN 0.312 nan 8.270 nan 0.000 0.462 140 K N 1.347 121.744 120.400 -0.005 0.000 3.358 140 K HA 0.103 4.423 4.320 -0.000 0.000 0.297 140 K C -0.052 176.547 176.600 -0.002 0.000 1.064 140 K CA 0.329 56.614 56.287 -0.004 0.000 1.144 140 K CB -0.170 32.328 32.500 -0.004 0.000 1.289 140 K HN 0.167 nan 8.250 nan 0.000 0.372 145 K N 0.483 120.905 120.400 0.036 0.000 2.353 145 K HA 0.220 4.540 4.320 -0.000 0.000 0.195 145 K C 0.080 176.704 176.600 0.040 0.000 1.031 145 K CA 0.507 56.813 56.287 0.032 0.000 1.079 145 K CB 0.866 33.379 32.500 0.021 0.000 0.857 145 K HN 0.103 nan 8.250 nan 0.000 0.535 146 T N 1.871 116.462 114.554 0.061 0.000 2.799 146 T HA 0.158 4.508 4.350 -0.000 0.000 0.286 146 T C 0.185 174.930 174.700 0.074 0.000 0.973 146 T CA -0.561 61.575 62.100 0.060 0.000 1.035 146 T CB 1.605 70.516 68.868 0.072 0.000 0.932 146 T HN 0.176 nan 8.240 nan 0.000 0.469 147 T N -0.452 114.107 114.554 0.008 0.000 2.944 147 T HA 0.399 4.749 4.350 -0.000 0.000 0.284 147 T C 1.586 176.172 174.700 -0.189 0.000 1.010 147 T CA -0.874 61.209 62.100 -0.029 0.000 1.025 147 T CB 0.899 69.756 68.868 -0.018 0.000 1.079 147 T HN 0.162 nan 8.240 nan 0.000 0.516 148 V N 2.020 121.758 119.914 -0.294 0.000 2.250 148 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 148 V C 2.909 178.846 176.094 -0.262 0.000 1.060 148 V CA 2.224 64.242 62.300 -0.471 0.000 1.030 148 V CB -1.234 30.413 31.823 -0.294 0.000 0.643 148 V HN 0.847 nan 8.190 nan 0.000 0.445 149 Q N -0.145 119.569 119.800 -0.143 0.000 2.045 149 Q HA -0.169 4.171 4.340 -0.000 0.000 0.206 149 Q C 2.213 178.161 176.000 -0.086 0.000 0.991 149 Q CA 2.129 57.877 55.803 -0.091 0.000 0.851 149 Q CB -1.091 27.615 28.738 -0.054 0.000 0.911 149 Q HN 0.539 nan 8.270 nan 0.000 0.418 150 V N 0.894 120.759 119.914 -0.081 0.000 2.231 150 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 150 V C 2.174 178.224 176.094 -0.072 0.000 1.054 150 V CA 2.002 64.266 62.300 -0.060 0.000 1.015 150 V CB -1.401 30.395 31.823 -0.045 0.000 0.638 150 V HN 0.480 nan 8.190 nan 0.000 0.444 151 A N -0.507 122.241 122.820 -0.121 0.000 1.849 151 A HA -0.339 3.981 4.320 -0.000 0.000 0.217 151 A C 2.294 179.817 177.584 -0.101 0.000 1.202 151 A CA 2.350 54.312 52.037 -0.126 0.000 0.629 151 A CB -0.810 18.033 19.000 -0.261 0.000 0.834 151 A HN 0.621 nan 8.150 nan 0.000 0.447 152 E N -0.594 119.525 120.200 -0.135 0.000 2.097 152 E HA -0.289 4.061 4.350 -0.000 0.000 0.196 152 E C 2.052 178.633 176.600 -0.032 0.000 1.000 152 E CA 1.587 57.941 56.400 -0.077 0.000 0.804 152 E CB -0.142 29.506 29.700 -0.086 0.000 0.740 152 E HN 0.775 nan 8.360 nan 0.000 0.454 153 E N -0.067 120.111 120.200 -0.036 0.000 2.038 153 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 153 E C 1.969 178.563 176.600 -0.010 0.000 1.000 153 E CA 1.246 57.637 56.400 -0.015 0.000 0.803 153 E CB -0.222 29.468 29.700 -0.017 0.000 0.750 153 E HN 0.312 nan 8.360 nan 0.000 0.448 154 A N 1.570 124.379 122.820 -0.018 0.000 1.859 154 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 154 A C 2.199 179.777 177.584 -0.010 0.000 1.198 154 A CA 1.879 53.908 52.037 -0.013 0.000 0.629 154 A CB -0.809 18.183 19.000 -0.012 0.000 0.830 154 A HN 0.394 nan 8.150 nan 0.000 0.446 155 I N -0.001 120.567 120.570 -0.003 0.000 2.091 155 I HA -0.239 3.931 4.170 -0.000 0.000 0.239 155 I C 2.582 178.700 176.117 0.002 0.000 1.061 155 I CA 1.649 62.954 61.300 0.009 0.000 1.317 155 I CB -1.577 36.441 38.000 0.030 0.000 1.031 155 I HN 0.183 nan 8.210 nan 0.000 0.401 156 V N 1.300 121.235 119.914 0.035 0.000 2.278 156 V HA -0.357 3.763 4.120 -0.000 0.000 0.251 156 V C 2.384 178.442 176.094 -0.061 0.000 1.062 156 V CA 2.394 64.724 62.300 0.049 0.000 1.038 156 V CB -1.139 30.742 31.823 0.097 0.000 0.646 156 V HN 0.539 nan 8.190 nan 0.000 0.447 157 N N 0.205 118.881 118.700 -0.041 0.000 2.025 157 N HA -0.246 4.494 4.740 -0.000 0.000 0.194 157 N C 1.974 177.428 175.510 -0.094 0.000 1.044 157 N CA 1.655 54.669 53.050 -0.059 0.000 0.851 157 N CB -0.170 38.301 38.487 -0.027 0.000 1.036 157 N HN 0.456 nan 8.380 nan 0.000 0.422 158 A N 1.761 124.539 122.820 -0.069 0.000 1.903 158 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 158 A C 2.255 179.765 177.584 -0.123 0.000 1.191 158 A CA 1.903 53.901 52.037 -0.065 0.000 0.638 158 A CB -0.644 18.335 19.000 -0.036 0.000 0.823 158 A HN 0.381 nan 8.150 nan 0.000 0.451 159 M N -1.053 118.427 119.600 -0.201 0.000 2.082 159 M HA -0.172 4.308 4.480 -0.000 0.000 0.258 159 M C 2.204 178.297 176.300 -0.345 0.000 1.069 159 M CA 2.122 57.204 55.300 -0.364 0.000 1.102 159 M CB -1.358 30.769 32.600 -0.789 0.000 1.336 159 M HN 0.628 nan 8.290 nan 0.000 0.404 160 R N 0.247 120.556 120.500 -0.320 0.000 2.082 160 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 160 R C 2.136 178.162 176.300 -0.457 0.000 1.136 160 R CA 1.996 57.883 56.100 -0.355 0.000 0.935 160 R CB -0.383 29.729 30.300 -0.313 0.000 0.842 160 R HN 0.190 nan 8.270 nan 0.000 0.430 161 V N 1.778 121.512 119.914 -0.300 0.000 2.250 161 V HA -0.319 3.801 4.120 -0.000 0.000 0.250 161 V C 2.471 178.517 176.094 -0.079 0.000 1.060 161 V CA 2.144 64.364 62.300 -0.135 0.000 1.030 161 V CB -0.565 31.248 31.823 -0.017 0.000 0.643 161 V HN 0.399 nan 8.190 nan 0.000 0.445 162 L N -1.348 119.831 121.223 -0.073 0.000 2.129 162 L HA -0.246 4.093 4.340 -0.000 0.000 0.212 162 L C 2.503 179.392 176.870 0.032 0.000 1.087 162 L CA 1.907 56.733 54.840 -0.024 0.000 0.757 162 L CB -0.723 41.328 42.059 -0.014 0.000 0.896 162 L HN 0.432 nan 8.230 nan 0.000 0.434 163 Y N -0.460 119.736 120.300 -0.173 0.000 2.314 163 Y HA -0.226 4.324 4.550 -0.000 0.000 0.293 163 Y C 2.385 178.296 175.900 0.019 0.000 1.129 163 Y CA 0.897 58.934 58.100 -0.105 0.000 1.201 163 Y CB -0.356 38.007 38.460 -0.162 0.000 0.999 163 Y HN 0.068 nan 8.280 nan 0.000 0.541 164 Y N 0.152 120.419 120.300 -0.056 0.000 2.163 164 Y HA -0.134 4.416 4.550 -0.000 0.000 0.288 164 Y C 2.359 178.164 175.900 -0.159 0.000 1.136 164 Y CA 1.571 59.568 58.100 -0.172 0.000 1.147 164 Y CB -0.336 38.014 38.460 -0.184 0.000 0.987 164 Y HN 0.012 nan 8.280 nan 0.000 0.509 165 R N -0.668 119.842 120.500 0.016 0.000 2.167 165 R HA 0.059 4.399 4.340 -0.000 0.000 0.201 165 R C 0.061 176.201 176.300 -0.266 0.000 1.024 165 R CA 0.265 56.287 56.100 -0.130 0.000 1.053 165 R CB -0.843 29.353 30.300 -0.175 0.000 0.987 165 R HN 0.151 nan 8.270 nan 0.000 0.493 166 D N 1.494 121.740 120.400 -0.256 0.000 2.358 166 D HA 0.129 4.769 4.640 -0.000 0.000 0.258 166 D C 0.633 176.914 176.300 -0.031 0.000 1.223 166 D CA 0.055 53.900 54.000 -0.260 0.000 0.886 166 D CB 1.329 42.122 40.800 -0.012 0.000 1.120 166 D HN 0.141 nan 8.370 nan 0.000 0.482 167 A N 5.383 128.201 122.820 -0.003 0.000 2.209 167 A HA -0.072 4.248 4.320 -0.000 0.000 0.212 167 A C 1.576 179.229 177.584 0.115 0.000 1.158 167 A CA 0.583 52.657 52.037 0.061 0.000 0.742 167 A CB 0.093 19.129 19.000 0.061 0.000 0.790 167 A HN 0.423 nan 8.150 nan 0.000 0.472 168 R N 0.356 120.950 120.500 0.157 0.000 2.468 168 R HA 0.141 4.480 4.340 -0.000 0.000 0.280 168 R C 0.547 176.947 176.300 0.167 0.000 0.963 168 R CA 0.662 56.860 56.100 0.163 0.000 1.083 168 R CB -0.478 29.932 30.300 0.184 0.000 1.200 168 R HN 0.609 nan 8.270 nan 0.000 0.541 169 S N -0.717 115.093 115.700 0.184 0.000 2.719 169 S HA 0.585 5.055 4.470 -0.000 0.000 0.285 169 S C 0.257 174.972 174.600 0.191 0.000 1.137 169 S CA -0.499 57.810 58.200 0.181 0.000 1.012 169 S CB 2.136 65.454 63.200 0.197 0.000 1.134 169 S HN 0.069 nan 8.310 nan 0.000 0.544 170 S N -1.424 114.316 115.700 0.068 0.000 2.651 170 S HA 0.480 4.950 4.470 -0.000 0.000 0.279 170 S C 0.398 174.728 174.600 -0.450 0.000 1.148 170 S CA -0.854 57.317 58.200 -0.048 0.000 0.837 170 S CB 1.746 64.953 63.200 0.012 0.000 1.138 170 S HN 0.863 nan 8.310 nan 0.000 0.478 171 R N 0.990 121.119 120.500 -0.619 0.000 2.127 171 R HA 0.189 4.529 4.340 -0.000 0.000 0.217 171 R C -0.298 175.888 176.300 -0.189 0.000 1.074 171 R CA 0.632 56.274 56.100 -0.764 0.000 0.991 171 R CB -0.263 29.694 30.300 -0.571 0.000 0.895 171 R HN 0.704 nan 8.270 nan 0.000 0.450 172 N N 0.643 119.312 118.700 -0.052 0.000 2.458 172 N HA 0.193 4.933 4.740 -0.000 0.000 0.270 172 N C -0.828 174.795 175.510 0.188 0.000 1.102 172 N CA -0.269 52.826 53.050 0.075 0.000 0.967 172 N CB 0.864 39.371 38.487 0.032 0.000 1.078 172 N HN 0.143 nan 8.380 nan 0.000 0.471 173 F N -1.212 118.692 119.950 -0.077 0.000 2.814 173 F HA 0.823 5.350 4.527 -0.000 0.000 0.353 173 F C -0.568 175.199 175.800 -0.055 0.000 1.177 173 F CA -1.072 56.893 58.000 -0.058 0.000 1.036 173 F CB 1.246 40.205 39.000 -0.069 0.000 1.455 173 F HN 0.153 nan 8.300 nan 0.000 0.520 174 S N 0.906 116.572 115.700 -0.056 0.000 2.569 174 S HA 0.789 5.258 4.470 -0.000 0.000 0.280 174 S C -1.602 172.866 174.600 -0.220 0.000 1.111 174 S CA -0.730 57.325 58.200 -0.242 0.000 0.887 174 S CB 2.057 65.187 63.200 -0.117 0.000 1.095 174 S HN 0.810 nan 8.310 nan 0.000 0.476 175 L N 1.139 122.124 121.223 -0.398 0.000 2.518 175 L HA 0.888 5.228 4.340 -0.000 0.000 0.257 175 L C -1.781 174.836 176.870 -0.421 0.000 0.980 175 L CA -0.399 54.278 54.840 -0.272 0.000 0.837 175 L CB 1.777 43.739 42.059 -0.162 0.000 1.410 175 L HN 0.909 nan 8.230 nan 0.000 0.410 176 A N 3.889 126.560 122.820 -0.249 0.000 2.574 176 A HA 0.799 5.119 4.320 -0.000 0.000 0.297 176 A C -1.637 175.938 177.584 -0.014 0.000 1.062 176 A CA -0.471 51.456 52.037 -0.184 0.000 0.686 176 A CB 1.476 20.355 19.000 -0.201 0.000 1.285 176 A HN 0.575 nan 8.150 nan 0.000 0.403 177 I N 0.639 121.233 120.570 0.040 0.000 2.797 177 I HA 0.605 4.775 4.170 -0.000 0.000 0.307 177 I C -0.900 175.292 176.117 0.124 0.000 1.033 177 I CA -0.842 60.523 61.300 0.108 0.000 1.071 177 I CB 2.187 40.254 38.000 0.112 0.000 1.255 177 I HN 0.497 nan 8.210 nan 0.000 0.445 178 I N 2.663 123.317 120.570 0.140 0.000 2.560 178 I HA 0.193 4.363 4.170 -0.000 0.000 0.278 178 I C -1.251 174.902 176.117 0.061 0.000 1.089 178 I CA -0.103 61.252 61.300 0.091 0.000 1.086 178 I CB 1.542 39.585 38.000 0.073 0.000 1.202 178 I HN 0.523 nan 8.210 nan 0.000 0.471 179 D N 4.606 125.050 120.400 0.074 0.000 2.192 179 D HA 0.232 4.872 4.640 -0.000 0.000 0.246 179 D C 0.943 177.253 176.300 0.016 0.000 1.042 179 D CA -0.707 53.324 54.000 0.053 0.000 0.847 179 D CB 1.260 42.135 40.800 0.125 0.000 1.186 179 D HN 0.478 nan 8.370 nan 0.000 0.461 180 K N 2.333 122.721 120.400 -0.019 0.000 2.720 180 K HA -0.006 4.314 4.320 -0.000 0.000 0.206 180 K C 0.177 176.778 176.600 0.003 0.000 1.000 180 K CA 0.002 56.280 56.287 -0.015 0.000 1.067 180 K CB -1.251 31.229 32.500 -0.034 0.000 0.861 180 K HN 0.560 nan 8.250 nan 0.000 0.492 184 L N 1.395 122.654 121.223 0.060 0.000 2.282 184 L HA 0.802 5.141 4.340 -0.000 0.000 0.288 184 L C -0.704 176.226 176.870 0.099 0.000 1.033 184 L CA -0.231 54.660 54.840 0.086 0.000 0.807 184 L CB 1.931 44.044 42.059 0.090 0.000 1.209 184 L HN 0.477 nan 8.230 nan 0.000 0.423 185 T N 5.226 119.848 114.554 0.114 0.000 2.812 185 T HA 0.447 4.797 4.350 -0.000 0.000 0.282 185 T C -1.184 173.613 174.700 0.162 0.000 0.990 185 T CA -0.109 62.059 62.100 0.113 0.000 0.960 185 T CB 0.906 69.814 68.868 0.067 0.000 0.948 185 T HN 0.395 nan 8.240 nan 0.000 0.438 186 F N 3.350 123.303 119.950 0.004 0.000 2.477 186 F HA 0.503 5.030 4.527 -0.000 0.000 0.335 186 F C -0.369 175.419 175.800 -0.021 0.000 1.130 186 F CA -0.916 57.083 58.000 -0.002 0.000 0.948 186 F CB 1.170 40.171 39.000 0.002 0.000 1.154 186 F HN 0.293 nan 8.300 nan 0.000 0.439 187 K N 6.281 126.545 120.400 -0.227 0.000 2.265 187 K HA 0.407 4.727 4.320 -0.000 0.000 0.267 187 K C -0.762 175.708 176.600 -0.218 0.000 0.994 187 K CA -0.853 55.339 56.287 -0.158 0.000 0.860 187 K CB 2.100 34.481 32.500 -0.198 0.000 1.099 187 K HN 0.567 nan 8.250 nan 0.000 0.448 188 K N 1.379 121.759 120.400 -0.033 0.000 2.221 188 K HA 0.242 4.562 4.320 -0.000 0.000 0.243 188 K C -0.420 176.133 176.600 -0.077 0.000 0.968 188 K CA -0.730 55.552 56.287 -0.008 0.000 0.846 188 K CB 1.094 33.677 32.500 0.139 0.000 1.141 188 K HN 0.597 nan 8.250 nan 0.000 0.434 189 N N 0.553 119.203 118.700 -0.082 0.000 2.756 189 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 189 N C -1.366 174.046 175.510 -0.162 0.000 1.062 189 N CA -0.037 52.961 53.050 -0.086 0.000 0.696 189 N CB -0.765 37.699 38.487 -0.039 0.000 0.946 189 N HN 0.198 nan 8.380 nan 0.000 0.548 190 L N 0.732 121.755 121.223 -0.333 0.000 2.399 190 L HA 0.429 4.769 4.340 -0.000 0.000 0.266 190 L C 0.587 177.295 176.870 -0.270 0.000 1.114 190 L CA 0.513 55.051 54.840 -0.503 0.000 0.804 190 L CB 1.241 42.590 42.059 -1.183 0.000 1.146 190 L HN 0.175 nan 8.230 nan 0.000 0.451 191 Q N 0.611 120.387 119.800 -0.041 0.000 2.451 191 Q HA 0.566 4.906 4.340 -0.000 0.000 0.281 191 Q C -1.434 174.740 176.000 0.290 0.000 1.099 191 Q CA -0.995 54.902 55.803 0.156 0.000 0.806 191 Q CB 2.746 31.522 28.738 0.063 0.000 1.419 191 Q HN 0.355 nan 8.270 nan 0.000 0.427 192 V N 1.309 121.343 119.914 0.200 0.000 2.546 192 V HA 0.370 4.490 4.120 -0.000 0.000 0.284 192 V C 0.073 176.237 176.094 0.116 0.000 1.050 192 V CA -0.259 62.115 62.300 0.123 0.000 0.981 192 V CB 0.947 32.766 31.823 -0.007 0.000 0.990 192 V HN 0.656 nan 8.190 nan 0.000 0.474 193 E N 2.401 122.663 120.200 0.103 0.000 2.445 193 E HA 0.433 4.783 4.350 -0.000 0.000 0.273 193 E C -0.664 175.993 176.600 0.095 0.000 0.961 193 E CA -1.071 55.390 56.400 0.101 0.000 0.807 193 E CB 1.277 31.027 29.700 0.082 0.000 1.362 193 E HN 0.636 nan 8.360 nan 0.000 0.453 194 N N 0.113 118.875 118.700 0.103 0.000 2.756 194 N HA -0.158 4.582 4.740 -0.000 0.000 0.248 194 N C -0.708 174.881 175.510 0.133 0.000 1.062 194 N CA 0.782 53.892 53.050 0.101 0.000 0.696 194 N CB -1.327 37.204 38.487 0.073 0.000 0.946 194 N HN 0.474 nan 8.380 nan 0.000 0.548 195 M N 0.355 120.070 119.600 0.190 0.000 2.216 195 M HA 0.164 4.644 4.480 -0.000 0.000 0.356 195 M C 0.610 177.055 176.300 0.241 0.000 1.205 195 M CA 0.079 55.543 55.300 0.273 0.000 1.122 195 M CB 1.110 33.980 32.600 0.448 0.000 1.571 195 M HN -0.128 nan 8.290 nan 0.000 0.464 196 K N 2.549 123.039 120.400 0.149 0.000 2.292 196 K HA 0.187 4.507 4.320 -0.000 0.000 0.270 196 K C -0.672 175.831 176.600 -0.161 0.000 1.062 196 K CA 0.081 56.416 56.287 0.080 0.000 0.916 196 K CB 1.039 33.618 32.500 0.131 0.000 1.166 196 K HN 0.732 nan 8.250 nan 0.000 0.458 197 W N 0.579 121.773 121.300 -0.176 0.000 2.355 197 W HA 0.032 4.692 4.660 -0.000 0.000 0.303 197 W C 1.297 177.475 176.519 -0.568 0.000 0.939 197 W CA -0.271 56.783 57.345 -0.485 0.000 1.377 197 W CB 0.597 29.906 29.460 -0.251 0.000 1.048 197 W HN 0.669 nan 8.180 nan 0.000 0.542 198 D N 1.171 121.525 120.400 -0.078 0.000 2.133 198 D HA -0.278 4.362 4.640 -0.000 0.000 0.195 198 D C 1.957 178.215 176.300 -0.071 0.000 0.997 198 D CA 2.255 56.232 54.000 -0.039 0.000 0.840 198 D CB -0.264 40.565 40.800 0.048 0.000 0.947 198 D HN 0.200 nan 8.370 nan 0.000 0.452 199 F N -0.146 119.833 119.950 0.048 0.000 2.236 199 F HA -0.065 4.462 4.527 -0.000 0.000 0.302 199 F C 2.063 177.883 175.800 0.033 0.000 1.073 199 F CA 0.757 58.769 58.000 0.019 0.000 1.336 199 F CB -1.163 37.824 39.000 -0.021 0.000 1.040 199 F HN -0.017 nan 8.300 nan 0.000 0.507 200 A N 1.672 124.345 122.820 -0.245 0.000 2.245 200 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 200 A C 2.298 179.898 177.584 0.026 0.000 1.171 200 A CA 1.639 53.650 52.037 -0.043 0.000 0.688 200 A CB -0.961 17.978 19.000 -0.101 0.000 0.781 200 A HN 0.750 nan 8.150 nan 0.000 0.479 201 K N -1.147 119.268 120.400 0.026 0.000 2.305 201 K HA 0.001 4.321 4.320 -0.000 0.000 0.199 201 K C 0.065 176.690 176.600 0.042 0.000 1.047 201 K CA 1.033 57.336 56.287 0.025 0.000 0.976 201 K CB -0.031 32.478 32.500 0.015 0.000 0.765 201 K HN 0.223 nan 8.250 nan 0.000 0.474 202 D N 1.137 121.579 120.400 0.070 0.000 2.328 202 D HA 0.159 4.799 4.640 -0.000 0.000 0.226 202 D C 0.027 176.362 176.300 0.058 0.000 1.066 202 D CA 0.318 54.354 54.000 0.060 0.000 0.861 202 D CB 0.322 41.164 40.800 0.070 0.000 0.912 202 D HN 0.266 nan 8.370 nan 0.000 0.521 203 I N 2.195 122.805 120.570 0.067 0.000 2.378 203 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 203 I C -0.046 176.095 176.117 0.040 0.000 0.992 203 I CA -0.644 60.693 61.300 0.061 0.000 1.154 203 I CB 1.353 39.410 38.000 0.095 0.000 1.315 203 I HN -0.266 nan 8.210 nan 0.000 0.448 204 K N 4.928 125.340 120.400 0.021 0.000 2.508 204 K HA 0.722 5.042 4.320 -0.000 0.000 0.260 204 K C -0.180 176.406 176.600 -0.022 0.000 0.949 204 K CA -0.466 55.823 56.287 0.003 0.000 0.834 204 K CB 1.813 34.308 32.500 -0.009 0.000 1.365 204 K HN 0.703 nan 8.250 nan 0.000 0.437 205 G N 1.528 110.303 108.800 -0.041 0.000 2.914 205 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.254 205 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.254 205 G C -0.234 174.611 174.900 -0.091 0.000 1.449 205 G CA 0.481 45.494 45.100 -0.144 0.000 0.925 205 G HN 0.986 nan 8.290 nan 0.000 0.555 206 Y N -1.007 119.297 120.300 0.006 0.000 2.756 206 Y HA 0.588 5.138 4.550 -0.000 0.000 0.300 206 Y C 1.430 177.331 175.900 0.002 0.000 1.113 206 Y CA -0.107 57.996 58.100 0.005 0.000 1.291 206 Y CB -0.120 38.342 38.460 0.004 0.000 1.175 206 Y HN 1.633 nan 8.280 nan 0.000 0.534 207 G N 0.503 109.269 108.800 -0.056 0.000 4.278 207 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.160 207 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.160 207 G C 0.988 175.851 174.900 -0.061 0.000 2.002 207 G CA 0.165 45.254 45.100 -0.019 0.000 1.013 207 G HN 0.432 nan 8.290 nan 0.000 0.315 208 T N -0.475 114.014 114.554 -0.108 0.000 3.060 208 T HA 0.350 4.700 4.350 -0.000 0.000 0.249 208 T C 0.966 175.604 174.700 -0.104 0.000 1.079 208 T CA 1.091 63.139 62.100 -0.087 0.000 1.013 208 T CB 0.476 69.299 68.868 -0.074 0.000 0.975 208 T HN 0.490 nan 8.240 nan 0.000 0.518 209 Q N 1.000 120.707 119.800 -0.155 0.000 2.364 209 Q HA 0.231 4.571 4.340 -0.000 0.000 0.267 209 Q C 0.677 176.629 176.000 -0.079 0.000 0.999 209 Q CA 0.118 55.842 55.803 -0.131 0.000 0.886 209 Q CB 0.720 29.353 28.738 -0.175 0.000 1.243 209 Q HN 0.312 nan 8.270 nan 0.000 0.415 210 K N 3.265 123.630 120.400 -0.058 0.000 2.399 210 K HA 0.221 4.541 4.320 -0.000 0.000 0.196 210 K C 0.388 176.970 176.600 -0.030 0.000 1.103 210 K CA 0.213 56.477 56.287 -0.038 0.000 0.986 210 K CB 0.508 32.990 32.500 -0.031 0.000 0.952 210 K HN 0.631 nan 8.250 nan 0.000 0.541 211 I N 0.000 120.550 120.570 -0.033 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 211 I CA 0.000 61.286 61.300 -0.024 0.000 1.566 211 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494