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_J 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 0.000 175.994 176.000 -0.011 0.000 1.003 1 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 1 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 2 T N 0.409 114.966 114.554 0.005 0.000 2.841 2 T HA 0.297 4.647 4.350 -0.000 0.000 0.283 2 T C -0.546 174.103 174.700 -0.084 0.000 1.000 2 T CA -0.542 61.552 62.100 -0.011 0.000 0.977 2 T CB 2.038 70.954 68.868 0.079 0.000 0.979 2 T HN 0.005 nan 8.240 nan 0.000 0.446 3 D N 3.201 123.543 120.400 -0.097 0.000 2.422 3 D HA 0.132 4.772 4.640 -0.000 0.000 0.227 3 D C 0.661 176.829 176.300 -0.220 0.000 1.190 3 D CA -0.443 53.477 54.000 -0.134 0.000 0.905 3 D CB 0.553 41.305 40.800 -0.079 0.000 1.034 3 D HN 0.268 nan 8.370 nan 0.000 0.507 4 M N 1.416 120.749 119.600 -0.445 0.000 2.633 4 M HA 0.026 4.506 4.480 -0.000 0.000 0.226 4 M C 0.470 176.574 176.300 -0.326 0.000 1.137 4 M CA 0.086 54.973 55.300 -0.688 0.000 1.020 4 M CB -1.041 30.530 32.600 -1.715 0.000 1.675 4 M HN 0.092 nan 8.290 nan 0.000 0.500 5 S N 1.407 117.045 115.700 -0.103 0.000 2.552 5 S HA 0.083 4.552 4.470 -0.000 0.000 0.289 5 S C 1.131 175.773 174.600 0.069 0.000 1.304 5 S CA 0.029 58.283 58.200 0.090 0.000 1.063 5 S CB 0.424 63.648 63.200 0.042 0.000 0.848 5 S HN 0.387 nan 8.310 nan 0.000 0.499 6 R N -0.010 120.562 120.500 0.121 0.000 3.989 6 R HA -0.141 4.199 4.340 -0.000 0.000 0.377 6 R C -0.589 175.695 176.300 -0.026 0.000 1.158 6 R CA 1.206 57.319 56.100 0.021 0.000 1.035 6 R CB -1.785 28.503 30.300 -0.020 0.000 1.557 6 R HN 0.631 nan 8.270 nan 0.000 0.551 7 K N -0.348 120.087 120.400 0.058 0.000 2.350 7 K HA 0.830 5.150 4.320 -0.000 0.000 0.241 7 K C -0.587 176.068 176.600 0.091 0.000 0.994 7 K CA -0.120 56.157 56.287 -0.018 0.000 0.839 7 K CB 2.260 34.692 32.500 -0.113 0.000 1.244 7 K HN 0.160 nan 8.250 nan 0.000 0.443 8 A N 1.152 123.948 122.820 -0.040 0.000 2.549 8 A HA 0.669 4.989 4.320 -0.000 0.000 0.297 8 A C -1.678 175.894 177.584 -0.021 0.000 1.061 8 A CA -0.719 51.350 52.037 0.054 0.000 0.690 8 A CB 0.584 19.557 19.000 -0.045 0.000 1.287 8 A HN 0.483 nan 8.150 nan 0.000 0.402 9 F N 0.763 120.827 119.950 0.189 0.000 2.396 9 F HA 0.512 5.039 4.527 -0.000 0.000 0.343 9 F C 0.571 176.305 175.800 -0.110 0.000 1.104 9 F CA -0.321 57.656 58.000 -0.038 0.000 1.161 9 F CB 1.932 40.880 39.000 -0.088 0.000 1.146 9 F HN 0.376 nan 8.300 nan 0.000 0.522 10 V N 5.440 125.343 119.914 -0.019 0.000 2.443 10 V HA 0.515 4.635 4.120 -0.000 0.000 0.293 10 V C -1.355 174.678 176.094 -0.102 0.000 1.021 10 V CA -0.740 61.565 62.300 0.007 0.000 0.848 10 V CB 0.771 32.656 31.823 0.103 0.000 0.998 10 V HN 0.525 nan 8.190 nan 0.000 0.424 11 F N 8.064 128.118 119.950 0.173 0.000 2.309 11 F HA 0.500 5.027 4.527 -0.000 0.000 0.366 11 F C -1.538 174.322 175.800 0.100 0.000 1.104 11 F CA -2.164 55.905 58.000 0.115 0.000 1.179 11 F CB 1.233 40.261 39.000 0.047 0.000 1.437 11 F HN 0.401 nan 8.300 nan 0.000 0.528 12 P HA -0.118 nan 4.420 nan 0.000 0.218 12 P C -0.476 176.910 177.300 0.143 0.000 1.149 12 P CA 1.309 64.519 63.100 0.182 0.000 0.817 12 P CB 0.190 32.007 31.700 0.195 0.000 0.785 13 K N -0.848 119.648 120.400 0.159 0.000 2.482 13 K HA 0.332 4.652 4.320 -0.000 0.000 0.257 13 K C -0.615 176.048 176.600 0.104 0.000 0.969 13 K CA -1.052 55.304 56.287 0.115 0.000 0.842 13 K CB 1.579 34.141 32.500 0.103 0.000 1.359 13 K HN -0.119 nan 8.250 nan 0.000 0.441 14 E N 1.730 121.983 120.200 0.088 0.000 2.493 14 E HA 0.062 4.412 4.350 -0.000 0.000 0.255 14 E C -0.606 176.040 176.600 0.076 0.000 0.999 14 E CA -0.068 56.384 56.400 0.086 0.000 0.934 14 E CB 0.321 30.082 29.700 0.102 0.000 0.940 14 E HN 0.654 nan 8.360 nan 0.000 0.473 15 S N 1.581 117.321 115.700 0.067 0.000 2.704 15 S HA 0.331 4.801 4.470 -0.000 0.000 0.296 15 S C -0.181 174.450 174.600 0.051 0.000 1.138 15 S CA -0.809 57.428 58.200 0.062 0.000 0.875 15 S CB 1.982 65.229 63.200 0.078 0.000 1.151 15 S HN 0.496 nan 8.310 nan 0.000 0.500 16 D N -0.616 119.814 120.400 0.049 0.000 2.479 16 D HA 0.156 4.796 4.640 -0.000 0.000 0.221 16 D C 1.521 177.861 176.300 0.066 0.000 1.104 16 D CA 1.117 55.140 54.000 0.039 0.000 0.849 16 D CB 0.516 41.330 40.800 0.022 0.000 1.072 16 D HN 0.699 nan 8.370 nan 0.000 0.502 17 T N -3.019 111.587 114.554 0.086 0.000 2.969 17 T HA 0.262 4.612 4.350 -0.000 0.000 0.250 17 T C 0.794 175.591 174.700 0.162 0.000 1.021 17 T CA -0.264 61.910 62.100 0.124 0.000 1.003 17 T CB 0.149 69.057 68.868 0.067 0.000 1.040 17 T HN -0.184 nan 8.240 nan 0.000 0.492 18 S N 2.412 118.195 115.700 0.138 0.000 2.523 18 S HA 0.622 5.091 4.470 -0.000 0.000 0.275 18 S C -0.848 173.911 174.600 0.266 0.000 1.281 18 S CA -0.738 57.551 58.200 0.148 0.000 1.050 18 S CB -0.040 63.290 63.200 0.216 0.000 0.937 18 S HN 0.711 nan 8.310 nan 0.000 0.492 19 Y N -1.022 119.372 120.300 0.157 0.000 2.774 19 Y HA 0.634 5.184 4.550 -0.000 0.000 0.346 19 Y C -1.999 173.965 175.900 0.107 0.000 1.222 19 Y CA -1.423 56.758 58.100 0.134 0.000 1.088 19 Y CB 0.509 38.967 38.460 -0.004 0.000 1.354 19 Y HN 0.273 nan 8.280 nan 0.000 0.455 20 V N 2.141 122.196 119.914 0.235 0.000 2.483 20 V HA 0.569 4.689 4.120 -0.000 0.000 0.297 20 V C -0.509 175.686 176.094 0.168 0.000 1.027 20 V CA -0.557 61.743 62.300 0.000 0.000 0.855 20 V CB 1.580 33.165 31.823 -0.396 0.000 0.995 20 V HN 0.847 nan 8.190 nan 0.000 0.424 21 S N 4.991 120.801 115.700 0.185 0.000 2.480 21 S HA 0.706 5.175 4.470 -0.000 0.000 0.286 21 S C -0.803 173.899 174.600 0.169 0.000 1.180 21 S CA -0.451 57.860 58.200 0.185 0.000 1.075 21 S CB 0.573 63.889 63.200 0.194 0.000 0.996 21 S HN 0.450 nan 8.310 nan 0.000 0.487 22 L N 5.308 126.623 121.223 0.153 0.000 2.307 22 L HA 0.509 4.849 4.340 -0.000 0.000 0.284 22 L C -0.127 176.823 176.870 0.132 0.000 1.023 22 L CA 0.012 54.970 54.840 0.197 0.000 0.810 22 L CB 1.563 43.772 42.059 0.250 0.000 1.231 22 L HN 0.633 nan 8.230 nan 0.000 0.423 23 K N 3.335 123.815 120.400 0.134 0.000 2.281 23 K HA 0.735 5.055 4.320 -0.000 0.000 0.272 23 K C -0.615 176.045 176.600 0.100 0.000 1.048 23 K CA -0.412 55.928 56.287 0.087 0.000 0.898 23 K CB 1.416 33.954 32.500 0.064 0.000 1.128 23 K HN 0.634 nan 8.250 nan 0.000 0.460 24 A N 4.110 126.986 122.820 0.093 0.000 2.288 24 A HA 0.422 4.742 4.320 -0.000 0.000 0.320 24 A C -2.110 175.525 177.584 0.086 0.000 1.217 24 A CA -1.466 50.637 52.037 0.111 0.000 0.840 24 A CB 0.315 19.408 19.000 0.156 0.000 1.179 24 A HN 0.543 nan 8.150 nan 0.000 0.504 25 P HA 0.252 nan 4.420 nan 0.000 0.225 25 P C -0.901 176.447 177.300 0.080 0.000 1.813 25 P CA -0.174 62.966 63.100 0.068 0.000 1.013 25 P CB -0.079 31.656 31.700 0.059 0.000 1.961 26 L N 2.445 123.722 121.223 0.090 0.000 2.326 26 L HA 0.270 4.610 4.340 -0.000 0.000 0.278 26 L C 1.587 178.509 176.870 0.087 0.000 1.092 26 L CA 0.653 55.556 54.840 0.106 0.000 0.810 26 L CB 1.213 43.357 42.059 0.142 0.000 1.153 26 L HN 0.227 nan 8.230 nan 0.000 0.439 27 T N -0.394 114.213 114.554 0.089 0.000 3.125 27 T HA 0.277 4.627 4.350 -0.000 0.000 0.252 27 T C 0.691 175.439 174.700 0.079 0.000 0.981 27 T CA -0.307 61.837 62.100 0.074 0.000 1.069 27 T CB 0.198 69.105 68.868 0.065 0.000 1.091 27 T HN 0.194 nan 8.240 nan 0.000 0.460 28 K N 3.342 123.798 120.400 0.093 0.000 2.143 28 K HA 0.457 4.776 4.320 -0.000 0.000 0.272 28 K C -2.599 174.073 176.600 0.120 0.000 1.001 28 K CA -2.372 53.973 56.287 0.097 0.000 0.915 28 K CB 1.121 33.681 32.500 0.100 0.000 1.047 28 K HN 0.299 nan 8.250 nan 0.000 0.458 29 P HA 0.127 nan 4.420 nan 0.000 0.275 29 P C -0.480 176.924 177.300 0.173 0.000 1.228 29 P CA -0.622 62.559 63.100 0.135 0.000 0.786 29 P CB 0.591 32.351 31.700 0.100 0.000 0.927 30 L N 3.784 125.140 121.223 0.220 0.000 2.367 30 L HA 0.158 4.498 4.340 -0.000 0.000 0.275 30 L C 1.554 178.663 176.870 0.400 0.000 1.129 30 L CA 0.651 55.674 54.840 0.304 0.000 0.839 30 L CB -0.166 42.086 42.059 0.322 0.000 1.133 30 L HN 0.391 nan 8.230 nan 0.000 0.453 31 K N 1.971 122.568 120.400 0.328 0.000 2.374 31 K HA 0.536 4.856 4.320 -0.000 0.000 0.202 31 K C -0.055 176.575 176.600 0.050 0.000 1.040 31 K CA 0.143 56.562 56.287 0.219 0.000 1.085 31 K CB 1.180 33.746 32.500 0.109 0.000 0.873 31 K HN 0.699 nan 8.250 nan 0.000 0.539 32 A N 0.691 123.671 122.820 0.266 0.000 2.522 32 A HA 0.653 4.973 4.320 -0.000 0.000 0.291 32 A C -1.694 176.175 177.584 0.474 0.000 1.039 32 A CA -0.930 51.200 52.037 0.155 0.000 0.643 32 A CB 0.662 19.658 19.000 -0.006 0.000 1.310 32 A HN 0.131 nan 8.150 nan 0.000 0.436 33 F N -2.388 117.705 119.950 0.237 0.000 2.829 33 F HA 0.778 5.305 4.527 -0.000 0.000 0.319 33 F C -0.922 174.934 175.800 0.093 0.000 1.153 33 F CA -0.447 57.660 58.000 0.179 0.000 0.912 33 F CB 1.030 40.156 39.000 0.210 0.000 1.292 33 F HN 0.632 nan 8.300 nan 0.000 0.447 34 T N 2.091 116.799 114.554 0.257 0.000 2.991 34 T HA 0.618 4.968 4.350 -0.000 0.000 0.303 34 T C -1.695 173.162 174.700 0.260 0.000 1.015 34 T CA -0.720 61.411 62.100 0.052 0.000 1.007 34 T CB 1.591 70.295 68.868 -0.274 0.000 1.034 34 T HN 1.312 nan 8.240 nan 0.000 0.446 35 V N 2.681 122.659 119.914 0.107 0.000 2.577 35 V HA 0.770 4.890 4.120 -0.000 0.000 0.303 35 V C -0.987 174.998 176.094 -0.182 0.000 1.042 35 V CA -0.424 61.863 62.300 -0.021 0.000 0.872 35 V CB 0.618 32.281 31.823 -0.266 0.000 0.998 35 V HN 1.099 nan 8.190 nan 0.000 0.423 36 c N 6.813 125.343 118.600 -0.117 0.000 2.614 36 c HA 0.996 5.566 4.570 -0.000 0.000 0.320 36 c C -0.373 173.542 174.090 -0.292 0.000 1.200 36 c CA -0.693 55.468 56.329 -0.280 0.000 1.700 36 c CB 0.794 43.207 42.510 -0.162 0.000 2.275 36 c HN 1.213 nan 8.230 nan 0.000 0.492 37 L N -0.114 120.849 121.223 -0.433 0.000 2.838 37 L HA 0.641 4.981 4.340 -0.000 0.000 0.266 37 L C -1.178 175.479 176.870 -0.355 0.000 1.040 37 L CA -0.530 54.130 54.840 -0.301 0.000 0.906 37 L CB 1.200 43.146 42.059 -0.189 0.000 1.501 37 L HN 0.714 nan 8.230 nan 0.000 0.407 38 H N 0.265 119.128 119.070 -0.344 0.000 2.529 38 H HA 0.828 5.384 4.556 -0.000 0.000 0.348 38 H C -1.458 173.552 175.328 -0.529 0.000 1.079 38 H CA -0.234 55.443 56.048 -0.618 0.000 1.198 38 H CB 1.693 30.759 29.762 -1.160 0.000 1.521 38 H HN 0.694 nan 8.280 nan 0.000 0.514 39 F N 2.245 121.951 119.950 -0.406 0.000 2.626 39 F HA 0.543 5.070 4.527 -0.000 0.000 0.311 39 F C -2.284 173.519 175.800 0.005 0.000 1.088 39 F CA -1.196 56.712 58.000 -0.154 0.000 0.949 39 F CB 1.438 40.410 39.000 -0.046 0.000 1.322 39 F HN 0.416 nan 8.300 nan 0.000 0.461 40 Y N 1.664 122.011 120.300 0.078 0.000 2.287 40 Y HA 0.584 5.134 4.550 -0.000 0.000 0.325 40 Y C -1.254 174.737 175.900 0.150 0.000 1.139 40 Y CA -1.006 57.112 58.100 0.031 0.000 1.167 40 Y CB 1.203 39.819 38.460 0.260 0.000 1.158 40 Y HN 1.093 nan 8.280 nan 0.000 0.434 41 T N 3.612 118.223 114.554 0.096 0.000 2.865 41 T HA 0.386 4.736 4.350 -0.000 0.000 0.294 41 T C -1.293 173.429 174.700 0.037 0.000 1.119 41 T CA -0.624 61.483 62.100 0.012 0.000 1.007 41 T CB 1.638 70.602 68.868 0.160 0.000 1.225 41 T HN 0.631 nan 8.240 nan 0.000 0.515 42 E N 2.662 122.922 120.200 0.101 0.000 2.206 42 E HA 0.319 4.669 4.350 -0.000 0.000 0.244 42 E C 0.098 176.881 176.600 0.306 0.000 1.055 42 E CA -0.487 56.010 56.400 0.161 0.000 0.970 42 E CB -0.457 29.290 29.700 0.079 0.000 1.256 42 E HN 0.546 nan 8.360 nan 0.000 0.456 43 L N 1.677 123.166 121.223 0.443 0.000 3.381 43 L HA -0.174 4.166 4.340 -0.000 0.000 0.313 43 L C 0.516 177.541 176.870 0.258 0.000 0.995 43 L CA 0.177 55.372 54.840 0.591 0.000 1.132 43 L CB -1.350 41.106 42.059 0.662 0.000 1.649 43 L HN 0.233 nan 8.230 nan 0.000 0.395 44 S N 1.152 116.958 115.700 0.177 0.000 3.006 44 S HA 0.590 5.060 4.470 -0.000 0.000 0.225 44 S C 0.635 175.224 174.600 -0.018 0.000 1.097 44 S CA -0.057 58.190 58.200 0.078 0.000 1.260 44 S CB -0.107 63.152 63.200 0.099 0.000 1.085 44 S HN 0.650 nan 8.310 nan 0.000 0.568 45 S N 1.148 116.827 115.700 -0.036 0.000 2.586 45 S HA 0.063 4.533 4.470 -0.000 0.000 0.256 45 S C 1.379 175.900 174.600 -0.132 0.000 1.392 45 S CA 0.184 58.343 58.200 -0.068 0.000 0.983 45 S CB -0.494 62.674 63.200 -0.053 0.000 0.897 45 S HN 0.719 nan 8.310 nan 0.000 0.566 46 T N 1.441 115.924 114.554 -0.118 0.000 2.869 46 T HA -0.159 4.191 4.350 -0.000 0.000 0.270 46 T C 0.692 175.284 174.700 -0.180 0.000 1.082 46 T CA 1.258 63.272 62.100 -0.142 0.000 1.123 46 T CB -0.415 68.395 68.868 -0.096 0.000 0.856 46 T HN 0.588 nan 8.240 nan 0.000 0.499 47 R N 1.887 122.277 120.500 -0.183 0.000 2.413 47 R HA 0.462 4.802 4.340 -0.000 0.000 0.333 47 R C 0.665 176.687 176.300 -0.464 0.000 1.074 47 R CA -0.221 55.743 56.100 -0.226 0.000 0.982 47 R CB -0.176 30.021 30.300 -0.172 0.000 0.981 47 R HN 0.109 nan 8.270 nan 0.000 0.452 48 G N 1.773 110.326 108.800 -0.411 0.000 2.588 48 G HA2 0.385 4.345 3.960 -0.000 0.000 0.281 48 G HA3 0.385 4.345 3.960 -0.000 0.000 0.281 48 G C -1.092 173.329 174.900 -0.798 0.000 1.236 48 G CA -0.610 44.086 45.100 -0.672 0.000 0.969 48 G HN 0.500 nan 8.290 nan 0.000 0.504 49 Y N -1.486 118.493 120.300 -0.535 0.000 2.570 49 Y HA 0.557 5.107 4.550 -0.000 0.000 0.345 49 Y C 0.538 175.999 175.900 -0.730 0.000 1.014 49 Y CA -1.143 56.712 58.100 -0.408 0.000 1.063 49 Y CB 2.167 40.560 38.460 -0.112 0.000 1.272 49 Y HN 0.499 nan 8.280 nan 0.000 0.477 50 S N 1.538 117.188 115.700 -0.084 0.000 2.499 50 S HA 0.392 4.862 4.470 -0.000 0.000 0.275 50 S C 0.639 175.256 174.600 0.029 0.000 1.257 50 S CA -0.274 57.979 58.200 0.087 0.000 1.050 50 S CB 0.009 63.347 63.200 0.229 0.000 0.937 50 S HN 0.651 nan 8.310 nan 0.000 0.490 51 I N 3.273 123.879 120.570 0.059 0.000 2.512 51 I HA 0.295 4.465 4.170 -0.000 0.000 0.247 51 I C -0.004 176.230 176.117 0.196 0.000 1.094 51 I CA 0.346 61.651 61.300 0.007 0.000 1.427 51 I CB 0.170 38.090 38.000 -0.134 0.000 1.149 51 I HN 0.574 nan 8.210 nan 0.000 0.438 52 F N 0.558 120.558 119.950 0.083 0.000 2.562 52 F HA 0.485 5.012 4.527 -0.000 0.000 0.319 52 F C -0.442 175.437 175.800 0.131 0.000 1.154 52 F CA -0.725 57.343 58.000 0.113 0.000 0.931 52 F CB 1.773 40.852 39.000 0.130 0.000 1.198 52 F HN -0.370 nan 8.300 nan 0.000 0.444 53 S N 6.194 121.700 115.700 -0.324 0.000 2.669 53 S HA 0.369 4.839 4.470 -0.000 0.000 0.315 53 S C -1.770 172.621 174.600 -0.348 0.000 1.106 53 S CA -0.295 57.768 58.200 -0.228 0.000 1.107 53 S CB 0.155 63.274 63.200 -0.134 0.000 0.990 53 S HN 0.585 nan 8.310 nan 0.000 0.471 54 Y N 4.651 124.726 120.300 -0.376 0.000 2.417 54 Y HA 0.657 5.207 4.550 -0.000 0.000 0.336 54 Y C -0.161 175.635 175.900 -0.174 0.000 0.961 54 Y CA -0.440 57.484 58.100 -0.293 0.000 1.215 54 Y CB 0.636 38.976 38.460 -0.200 0.000 1.120 54 Y HN 0.743 nan 8.280 nan 0.000 0.499 55 A N 4.219 126.882 122.820 -0.261 0.000 2.356 55 A HA 0.853 5.173 4.320 -0.000 0.000 0.323 55 A C -0.573 176.882 177.584 -0.214 0.000 1.119 55 A CA -0.579 51.351 52.037 -0.177 0.000 0.790 55 A CB 1.130 20.027 19.000 -0.172 0.000 1.273 55 A HN 0.640 nan 8.150 nan 0.000 0.452 56 T N 0.636 115.136 114.554 -0.090 0.000 2.940 56 T HA 0.361 4.711 4.350 -0.000 0.000 0.288 56 T C 0.759 175.456 174.700 -0.006 0.000 1.045 56 T CA -0.615 61.456 62.100 -0.048 0.000 1.018 56 T CB 1.548 70.433 68.868 0.029 0.000 1.151 56 T HN 0.509 nan 8.240 nan 0.000 0.529 57 K N 0.914 121.326 120.400 0.021 0.000 2.057 57 K HA 0.011 4.331 4.320 -0.000 0.000 0.207 57 K C 2.281 178.960 176.600 0.133 0.000 1.049 57 K CA 1.072 57.403 56.287 0.074 0.000 0.931 57 K CB -0.103 32.429 32.500 0.053 0.000 0.714 57 K HN 0.286 nan 8.250 nan 0.000 0.440 58 R N 0.598 121.156 120.500 0.096 0.000 2.093 58 R HA -0.032 4.308 4.340 -0.000 0.000 0.224 58 R C -0.049 176.326 176.300 0.125 0.000 1.101 58 R CA 0.982 57.148 56.100 0.110 0.000 0.979 58 R CB 0.167 30.514 30.300 0.078 0.000 0.877 58 R HN 0.177 nan 8.270 nan 0.000 0.441 59 Q N 1.186 121.041 119.800 0.091 0.000 2.303 59 Q HA 0.110 4.450 4.340 -0.000 0.000 0.267 59 Q C -0.212 175.790 176.000 0.002 0.000 1.011 59 Q CA -0.427 55.413 55.803 0.060 0.000 0.740 59 Q CB 1.691 30.479 28.738 0.083 0.000 1.250 59 Q HN 0.210 nan 8.270 nan 0.000 0.458 60 D N 2.565 122.932 120.400 -0.055 0.000 2.219 60 D HA -0.137 4.503 4.640 -0.000 0.000 0.205 60 D C -0.515 175.723 176.300 -0.104 0.000 0.970 60 D CA 0.729 54.654 54.000 -0.126 0.000 0.851 60 D CB 0.164 40.824 40.800 -0.233 0.000 0.943 60 D HN 0.622 nan 8.370 nan 0.000 0.488 61 N N 0.320 118.970 118.700 -0.084 0.000 2.914 61 N HA 0.078 4.818 4.740 -0.000 0.000 0.304 61 N C 0.276 175.741 175.510 -0.076 0.000 1.727 61 N CA -0.252 52.747 53.050 -0.085 0.000 0.986 61 N CB 1.188 39.606 38.487 -0.116 0.000 1.297 61 N HN -0.055 nan 8.380 nan 0.000 0.490 62 E N 1.094 121.291 120.200 -0.005 0.000 2.051 62 E HA -0.035 4.315 4.350 -0.000 0.000 0.192 62 E C 0.089 176.636 176.600 -0.088 0.000 0.991 62 E CA 1.074 57.490 56.400 0.028 0.000 0.799 62 E CB 0.256 30.092 29.700 0.227 0.000 0.748 62 E HN 0.542 nan 8.360 nan 0.000 0.449 63 I N -0.488 120.057 120.570 -0.041 0.000 2.586 63 I HA 0.432 4.602 4.170 -0.000 0.000 0.288 63 I C -2.158 173.991 176.117 0.052 0.000 1.147 63 I CA -0.987 60.248 61.300 -0.108 0.000 1.047 63 I CB 1.771 39.597 38.000 -0.290 0.000 1.244 63 I HN -0.012 nan 8.210 nan 0.000 0.429 64 L N 7.861 129.103 121.223 0.033 0.000 2.464 64 L HA 0.714 5.054 4.340 -0.000 0.000 0.266 64 L C -1.820 175.224 176.870 0.290 0.000 0.965 64 L CA -0.304 54.631 54.840 0.157 0.000 0.833 64 L CB 1.797 43.888 42.059 0.055 0.000 1.296 64 L HN 0.633 nan 8.230 nan 0.000 0.405 65 I N 5.025 125.863 120.570 0.447 0.000 2.339 65 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 65 I C -1.219 175.189 176.117 0.484 0.000 0.994 65 I CA -0.325 61.294 61.300 0.533 0.000 1.191 65 I CB 1.432 39.732 38.000 0.500 0.000 1.343 65 I HN 0.512 nan 8.210 nan 0.000 0.458 66 F N 6.805 126.939 119.950 0.307 0.000 2.561 66 F HA 0.499 5.025 4.527 -0.000 0.000 0.313 66 F C -1.450 174.522 175.800 0.286 0.000 1.126 66 F CA -0.672 57.466 58.000 0.229 0.000 0.918 66 F CB 1.748 40.818 39.000 0.116 0.000 1.199 66 F HN 0.489 nan 8.300 nan 0.000 0.444 67 W N 6.434 127.560 121.300 -0.290 0.000 2.683 67 W HA 0.666 5.325 4.660 -0.000 0.000 0.329 67 W C -1.700 174.593 176.519 -0.377 0.000 1.037 67 W CA -0.691 56.512 57.345 -0.236 0.000 1.232 67 W CB 1.862 31.230 29.460 -0.154 0.000 1.390 67 W HN 0.541 nan 8.180 nan 0.000 0.465 68 S N 5.231 120.248 115.700 -1.139 0.000 2.526 68 S HA 0.237 4.707 4.470 -0.000 0.000 0.293 68 S C 0.907 174.611 174.600 -1.492 0.000 1.092 68 S CA -0.683 56.829 58.200 -1.146 0.000 0.980 68 S CB 1.692 64.614 63.200 -0.464 0.000 1.048 68 S HN 0.768 nan 8.310 nan 0.000 0.483 69 K N 2.063 121.687 120.400 -1.294 0.000 2.000 69 K HA -0.188 4.132 4.320 -0.000 0.000 0.218 69 K C 0.339 176.697 176.600 -0.403 0.000 1.053 69 K CA 2.594 58.459 56.287 -0.704 0.000 0.946 69 K CB -0.543 31.774 32.500 -0.305 0.000 0.723 69 K HN 0.819 nan 8.250 nan 0.000 0.446 70 D N -0.426 119.788 120.400 -0.309 0.000 2.676 70 D HA 0.091 4.731 4.640 -0.000 0.000 0.239 70 D C 1.035 177.221 176.300 -0.189 0.000 1.213 70 D CA 0.172 54.057 54.000 -0.192 0.000 0.835 70 D CB 0.135 40.855 40.800 -0.133 0.000 1.009 70 D HN 0.387 nan 8.370 nan 0.000 0.479 71 I N -1.478 118.940 120.570 -0.254 0.000 4.147 71 I HA 0.379 4.549 4.170 -0.000 0.000 0.278 71 I C 1.281 177.288 176.117 -0.184 0.000 1.133 71 I CA 0.290 61.474 61.300 -0.194 0.000 1.317 71 I CB 0.595 38.486 38.000 -0.182 0.000 1.688 71 I HN 0.338 nan 8.210 nan 0.000 0.432 72 G N 0.830 109.437 108.800 -0.322 0.000 2.418 72 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.206 72 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.206 72 G C -1.321 173.393 174.900 -0.310 0.000 1.202 72 G CA -0.666 44.266 45.100 -0.279 0.000 1.061 72 G HN 0.025 nan 8.290 nan 0.000 0.563 73 Y N 0.848 121.236 120.300 0.146 0.000 2.320 73 Y HA 0.665 5.215 4.550 -0.000 0.000 0.334 73 Y C 0.832 176.800 175.900 0.113 0.000 1.055 73 Y CA 0.092 58.283 58.100 0.151 0.000 1.143 73 Y CB 2.126 40.533 38.460 -0.089 0.000 1.193 73 Y HN 0.592 nan 8.280 nan 0.000 0.477 74 S N 5.372 121.288 115.700 0.359 0.000 2.532 74 S HA 0.395 4.865 4.470 -0.000 0.000 0.318 74 S C -1.341 173.490 174.600 0.384 0.000 1.083 74 S CA -0.517 57.851 58.200 0.279 0.000 1.131 74 S CB -0.359 62.977 63.200 0.226 0.000 0.973 74 S HN 0.451 nan 8.310 nan 0.000 0.468 75 F N 5.429 125.517 119.950 0.229 0.000 2.385 75 F HA 0.582 5.109 4.527 -0.000 0.000 0.360 75 F C 0.151 176.051 175.800 0.166 0.000 1.122 75 F CA -0.376 57.797 58.000 0.288 0.000 1.090 75 F CB 1.429 40.695 39.000 0.443 0.000 1.150 75 F HN 0.465 nan 8.300 nan 0.000 0.472 76 T N 6.330 120.620 114.554 -0.440 0.000 2.812 76 T HA 0.621 4.971 4.350 -0.000 0.000 0.282 76 T C -1.774 172.561 174.700 -0.608 0.000 0.990 76 T CA -0.641 61.186 62.100 -0.454 0.000 0.960 76 T CB 1.061 69.792 68.868 -0.229 0.000 0.948 76 T HN 0.709 nan 8.240 nan 0.000 0.438 77 V N 4.536 124.084 119.914 -0.609 0.000 2.483 77 V HA 0.749 4.869 4.120 -0.000 0.000 0.297 77 V C 0.703 176.437 176.094 -0.601 0.000 1.027 77 V CA 0.719 62.667 62.300 -0.587 0.000 0.855 77 V CB 0.682 32.077 31.823 -0.713 0.000 0.995 77 V HN 1.710 nan 8.190 nan 0.000 0.424 78 G N 4.320 112.797 108.800 -0.538 0.000 2.225 78 G HA2 0.092 4.052 3.960 -0.000 0.000 0.264 78 G HA3 0.092 4.052 3.960 -0.000 0.000 0.264 78 G C 1.461 176.119 174.900 -0.403 0.000 1.060 78 G CA 0.834 45.526 45.100 -0.680 0.000 0.833 78 G HN 2.628 nan 8.290 nan 0.000 0.498 79 G N -1.913 106.727 108.800 -0.266 0.000 2.245 79 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.264 79 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.264 79 G C 0.574 175.361 174.900 -0.189 0.000 0.985 79 G CA 0.899 45.886 45.100 -0.187 0.000 0.625 79 G HN 1.851 nan 8.290 nan 0.000 0.536 80 S N 0.865 116.423 115.700 -0.236 0.000 2.438 80 S HA 0.525 4.994 4.470 -0.000 0.000 0.293 80 S C 0.065 174.550 174.600 -0.192 0.000 1.141 80 S CA -0.413 57.674 58.200 -0.188 0.000 1.080 80 S CB 1.966 65.062 63.200 -0.173 0.000 0.978 80 S HN 0.532 nan 8.310 nan 0.000 0.479 81 E N 2.812 122.924 120.200 -0.146 0.000 2.283 81 E HA 0.651 5.001 4.350 -0.000 0.000 0.267 81 E C -1.019 175.526 176.600 -0.091 0.000 1.045 81 E CA -0.500 55.825 56.400 -0.124 0.000 0.884 81 E CB 0.901 30.532 29.700 -0.114 0.000 1.106 81 E HN 0.586 nan 8.360 nan 0.000 0.408 82 I N 2.644 123.177 120.570 -0.061 0.000 2.841 82 I HA 0.246 4.416 4.170 -0.000 0.000 0.298 82 I C -1.928 174.102 176.117 -0.145 0.000 1.304 82 I CA -0.906 60.334 61.300 -0.100 0.000 1.019 82 I CB 1.669 39.637 38.000 -0.053 0.000 1.282 82 I HN 0.443 nan 8.210 nan 0.000 0.432 83 L N 6.238 127.287 121.223 -0.290 0.000 2.346 83 L HA 0.578 4.918 4.340 -0.000 0.000 0.276 83 L C -1.400 175.168 176.870 -0.503 0.000 1.006 83 L CA -0.169 54.513 54.840 -0.263 0.000 0.817 83 L CB 1.586 43.560 42.059 -0.142 0.000 1.272 83 L HN 0.288 nan 8.230 nan 0.000 0.421 84 F N 2.434 122.338 119.950 -0.078 0.000 2.577 84 F HA 0.389 4.916 4.527 -0.000 0.000 0.344 84 F C 0.075 175.868 175.800 -0.012 0.000 1.145 84 F CA -0.789 57.149 58.000 -0.103 0.000 0.996 84 F CB 1.435 40.227 39.000 -0.347 0.000 1.248 84 F HN 0.429 nan 8.300 nan 0.000 0.447 85 E N 2.805 123.093 120.200 0.146 0.000 2.191 85 E HA 0.595 4.945 4.350 -0.000 0.000 0.278 85 E C -1.099 175.595 176.600 0.157 0.000 0.972 85 E CA -0.908 55.556 56.400 0.106 0.000 0.804 85 E CB 2.525 32.240 29.700 0.024 0.000 1.110 85 E HN 0.377 nan 8.360 nan 0.000 0.394 86 V N 1.059 121.081 119.914 0.179 0.000 2.370 86 V HA 0.302 4.422 4.120 -0.000 0.000 0.283 86 V C -1.188 174.983 176.094 0.129 0.000 1.023 86 V CA -1.448 60.971 62.300 0.198 0.000 0.857 86 V CB 0.721 32.742 31.823 0.330 0.000 0.985 86 V HN 0.737 nan 8.190 nan 0.000 0.443 87 P HA -0.156 nan 4.420 nan 0.000 0.199 87 P C 0.504 177.849 177.300 0.074 0.000 1.085 87 P CA 0.718 63.858 63.100 0.068 0.000 0.924 87 P CB 0.158 31.890 31.700 0.053 0.000 0.736 88 E N 0.598 120.841 120.200 0.072 0.000 2.351 88 E HA 0.109 4.458 4.350 -0.000 0.000 0.266 88 E C -0.674 175.983 176.600 0.095 0.000 1.031 88 E CA -0.238 56.204 56.400 0.071 0.000 0.911 88 E CB 0.484 30.219 29.700 0.058 0.000 0.986 88 E HN -0.102 nan 8.360 nan 0.000 0.446 89 V N 5.745 125.718 119.914 0.099 0.000 2.356 89 V HA 0.072 4.192 4.120 -0.000 0.000 0.258 89 V C 0.017 176.177 176.094 0.110 0.000 1.065 89 V CA 0.119 62.497 62.300 0.131 0.000 0.935 89 V CB 1.059 32.970 31.823 0.146 0.000 1.061 89 V HN 0.694 nan 8.190 nan 0.000 0.484 90 T N 5.407 120.022 114.554 0.101 0.000 2.771 90 T HA 0.268 4.618 4.350 -0.000 0.000 0.291 90 T C -0.300 174.450 174.700 0.083 0.000 0.954 90 T CA -0.127 62.017 62.100 0.074 0.000 1.045 90 T CB 1.184 70.081 68.868 0.047 0.000 0.917 90 T HN 0.603 nan 8.240 nan 0.000 0.484 91 V N 5.856 125.827 119.914 0.095 0.000 2.299 91 V HA 0.731 4.851 4.120 -0.000 0.000 0.255 91 V C 0.000 176.171 176.094 0.127 0.000 1.100 91 V CA 0.520 62.903 62.300 0.138 0.000 0.938 91 V CB -1.048 30.862 31.823 0.145 0.000 1.139 91 V HN 1.134 nan 8.190 nan 0.000 0.490 92 A N 6.697 129.566 122.820 0.082 0.000 2.515 92 A HA 0.810 5.130 4.320 -0.000 0.000 0.292 92 A C -3.238 174.154 177.584 -0.320 0.000 1.065 92 A CA -1.169 50.782 52.037 -0.142 0.000 0.641 92 A CB 1.130 20.066 19.000 -0.107 0.000 1.306 92 A HN 0.524 nan 8.150 nan 0.000 0.441 93 P HA 0.378 nan 4.420 nan 0.000 0.269 93 P C -0.773 176.330 177.300 -0.328 0.000 1.209 93 P CA -0.000 62.825 63.100 -0.457 0.000 0.776 93 P CB 0.935 32.484 31.700 -0.252 0.000 0.876 94 V N 2.500 122.103 119.914 -0.517 0.000 2.876 94 V HA 0.540 4.660 4.120 -0.000 0.000 0.312 94 V C -1.516 174.243 176.094 -0.558 0.000 1.085 94 V CA -0.689 61.310 62.300 -0.502 0.000 0.945 94 V CB 1.894 33.369 31.823 -0.580 0.000 1.017 94 V HN 0.619 nan 8.190 nan 0.000 0.428 95 H N 5.962 124.688 119.070 -0.573 0.000 2.505 95 H HA 0.759 5.314 4.556 -0.000 0.000 0.338 95 H C -0.570 174.463 175.328 -0.491 0.000 1.057 95 H CA -0.274 55.338 56.048 -0.726 0.000 1.202 95 H CB 1.562 30.802 29.762 -0.871 0.000 1.466 95 H HN 0.890 nan 8.280 nan 0.000 0.499 96 I N 1.849 121.902 120.570 -0.862 0.000 2.689 96 I HA 0.621 4.791 4.170 -0.000 0.000 0.299 96 I C -1.221 174.365 176.117 -0.885 0.000 1.059 96 I CA -0.878 59.947 61.300 -0.790 0.000 1.055 96 I CB 1.978 39.562 38.000 -0.693 0.000 1.243 96 I HN 0.521 nan 8.210 nan 0.000 0.425 97 c N 2.967 121.099 118.600 -0.779 0.000 2.482 97 c HA 0.817 5.387 4.570 -0.000 0.000 0.317 97 c C 0.049 173.739 174.090 -0.667 0.000 1.197 97 c CA -0.144 55.805 56.329 -0.633 0.000 1.432 97 c CB 1.744 43.911 42.510 -0.570 0.000 2.062 97 c HN 0.900 nan 8.230 nan 0.000 0.471 98 T N 2.083 116.287 114.554 -0.582 0.000 2.912 98 T HA 0.827 5.177 4.350 -0.000 0.000 0.299 98 T C -0.789 173.678 174.700 -0.387 0.000 1.052 98 T CA -0.182 61.559 62.100 -0.598 0.000 0.996 98 T CB 1.200 69.585 68.868 -0.805 0.000 1.070 98 T HN 0.943 nan 8.240 nan 0.000 0.465 99 S N 2.895 118.381 115.700 -0.358 0.000 2.564 99 S HA 0.809 5.279 4.470 -0.000 0.000 0.274 99 S C -1.684 172.770 174.600 -0.244 0.000 1.124 99 S CA -1.012 56.992 58.200 -0.326 0.000 0.869 99 S CB 1.638 64.688 63.200 -0.249 0.000 1.105 99 S HN 0.908 nan 8.310 nan 0.000 0.472 100 W N 1.457 122.378 121.300 -0.632 0.000 3.032 100 W HA 0.688 5.348 4.660 -0.000 0.000 0.335 100 W C -1.599 174.777 176.519 -0.238 0.000 1.154 100 W CA -0.476 56.647 57.345 -0.370 0.000 1.204 100 W CB 1.463 30.712 29.460 -0.353 0.000 1.416 100 W HN 0.937 nan 8.180 nan 0.000 0.521 101 E N 3.626 123.213 120.200 -1.022 0.000 2.244 101 E HA 0.222 4.572 4.350 -0.000 0.000 0.260 101 E C 0.208 176.057 176.600 -1.252 0.000 0.884 101 E CA -0.114 55.726 56.400 -0.934 0.000 0.777 101 E CB 2.266 31.716 29.700 -0.416 0.000 1.197 101 E HN 0.466 nan 8.360 nan 0.000 0.416 102 S N 3.577 118.481 115.700 -1.326 0.000 2.370 102 S HA -0.219 4.251 4.470 -0.000 0.000 0.226 102 S C 1.899 176.349 174.600 -0.249 0.000 1.033 102 S CA 1.909 59.711 58.200 -0.664 0.000 1.011 102 S CB -0.223 62.835 63.200 -0.237 0.000 0.852 102 S HN 0.643 nan 8.310 nan 0.000 0.457 103 A N 0.476 123.164 122.820 -0.220 0.000 2.032 103 A HA -0.083 4.237 4.320 -0.000 0.000 0.221 103 A C 2.301 179.838 177.584 -0.077 0.000 1.165 103 A CA 2.421 54.394 52.037 -0.106 0.000 0.645 103 A CB -0.632 18.314 19.000 -0.090 0.000 0.807 103 A HN 0.954 nan 8.150 nan 0.000 0.453 104 S N -4.929 110.705 115.700 -0.111 0.000 2.653 104 S HA 0.436 4.906 4.470 -0.000 0.000 0.259 104 S C 1.393 175.981 174.600 -0.019 0.000 1.076 104 S CA 1.067 59.236 58.200 -0.052 0.000 1.051 104 S CB 0.148 63.315 63.200 -0.055 0.000 0.994 104 S HN 1.980 nan 8.310 nan 0.000 0.552 105 G N 1.793 110.556 108.800 -0.061 0.000 2.176 105 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.253 105 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.253 105 G C 0.021 174.985 174.900 0.107 0.000 0.979 105 G CA 0.149 45.302 45.100 0.088 0.000 0.641 105 G HN 0.612 nan 8.290 nan 0.000 0.530 106 I N 1.183 121.756 120.570 0.004 0.000 2.517 106 I HA 0.351 4.521 4.170 -0.000 0.000 0.285 106 I C 0.661 176.830 176.117 0.086 0.000 1.106 106 I CA -0.052 61.277 61.300 0.048 0.000 1.402 106 I CB 1.265 39.267 38.000 0.004 0.000 1.399 106 I HN 0.034 nan 8.210 nan 0.000 0.535 107 V N 7.317 127.349 119.914 0.196 0.000 2.495 107 V HA 0.442 4.562 4.120 -0.000 0.000 0.298 107 V C -0.337 175.850 176.094 0.155 0.000 1.031 107 V CA -0.282 62.158 62.300 0.233 0.000 0.871 107 V CB 1.848 33.956 31.823 0.476 0.000 0.988 107 V HN 0.774 nan 8.190 nan 0.000 0.432 108 E N 5.173 125.383 120.200 0.018 0.000 2.207 108 E HA 0.521 4.871 4.350 -0.000 0.000 0.270 108 E C -1.756 174.728 176.600 -0.193 0.000 0.927 108 E CA -0.506 55.861 56.400 -0.055 0.000 0.799 108 E CB 2.754 32.494 29.700 0.066 0.000 1.172 108 E HN 0.660 nan 8.360 nan 0.000 0.404 109 F N 2.085 121.675 119.950 -0.599 0.000 2.579 109 F HA 0.374 4.901 4.527 -0.000 0.000 0.325 109 F C -1.761 173.692 175.800 -0.579 0.000 1.162 109 F CA -0.631 56.920 58.000 -0.749 0.000 0.946 109 F CB 0.931 39.017 39.000 -1.522 0.000 1.211 109 F HN 0.418 nan 8.300 nan 0.000 0.447 110 W N 6.376 127.292 121.300 -0.641 0.000 2.417 110 W HA 0.682 5.342 4.660 -0.000 0.000 0.315 110 W C -1.356 174.850 176.519 -0.521 0.000 1.045 110 W CA -1.052 56.018 57.345 -0.458 0.000 1.221 110 W CB 1.677 30.881 29.460 -0.427 0.000 1.309 110 W HN 0.173 nan 8.180 nan 0.000 0.453 111 V N 4.416 124.230 119.914 -0.166 0.000 2.384 111 V HA 0.201 4.321 4.120 -0.000 0.000 0.287 111 V C -0.103 175.867 176.094 -0.206 0.000 1.020 111 V CA -0.910 61.271 62.300 -0.199 0.000 0.850 111 V CB 1.393 33.176 31.823 -0.066 0.000 0.987 111 V HN 0.636 nan 8.190 nan 0.000 0.436 112 D N 4.432 124.650 120.400 -0.303 0.000 2.723 112 D HA -0.194 4.446 4.640 -0.000 0.000 0.236 112 D C 1.341 177.121 176.300 -0.867 0.000 1.138 112 D CA 1.725 55.426 54.000 -0.498 0.000 0.676 112 D CB -1.030 39.628 40.800 -0.237 0.000 1.069 112 D HN 1.387 nan 8.370 nan 0.000 0.430 113 G N -0.788 107.531 108.800 -0.802 0.000 2.205 113 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.261 113 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.261 113 G C 0.214 175.103 174.900 -0.019 0.000 0.980 113 G CA 0.747 45.504 45.100 -0.572 0.000 0.632 113 G HN 0.448 nan 8.290 nan 0.000 0.533 114 K N 1.588 121.960 120.400 -0.047 0.000 2.235 114 K HA 0.459 4.779 4.320 -0.000 0.000 0.266 114 K C -2.743 173.739 176.600 -0.197 0.000 0.980 114 K CA -1.841 54.419 56.287 -0.046 0.000 0.849 114 K CB 2.984 35.434 32.500 -0.083 0.000 1.098 114 K HN 0.157 nan 8.250 nan 0.000 0.445 115 P HA 0.190 nan 4.420 nan 0.000 0.279 115 P C -0.548 176.416 177.300 -0.560 0.000 1.239 115 P CA -0.475 61.964 63.100 -1.102 0.000 0.789 115 P CB 0.978 31.651 31.700 -1.711 0.000 0.933 116 R N 1.299 121.513 120.500 -0.476 0.000 2.607 116 R HA 0.437 4.777 4.340 -0.000 0.000 0.261 116 R C 0.082 176.273 176.300 -0.181 0.000 1.051 116 R CA -1.067 54.912 56.100 -0.200 0.000 1.110 116 R CB 0.264 30.512 30.300 -0.087 0.000 1.158 116 R HN 0.287 nan 8.270 nan 0.000 0.543 117 V N 1.787 121.682 119.914 -0.031 0.000 3.139 117 V HA 0.077 4.197 4.120 -0.000 0.000 0.307 117 V C 1.098 177.220 176.094 0.047 0.000 1.095 117 V CA -0.055 62.233 62.300 -0.019 0.000 1.160 117 V CB 0.018 31.847 31.823 0.010 0.000 1.003 117 V HN 0.492 nan 8.190 nan 0.000 0.489 118 R N 2.145 122.654 120.500 0.016 0.000 2.390 118 R HA 0.500 4.840 4.340 -0.000 0.000 0.291 118 R C -0.443 175.911 176.300 0.090 0.000 1.070 118 R CA -0.438 55.696 56.100 0.056 0.000 1.014 118 R CB 0.792 31.102 30.300 0.016 0.000 1.007 118 R HN 0.655 nan 8.270 nan 0.000 0.466 119 K N 0.483 120.971 120.400 0.146 0.000 2.400 119 K HA 0.335 4.655 4.320 -0.000 0.000 0.246 119 K C -0.674 176.001 176.600 0.124 0.000 0.995 119 K CA -0.699 55.650 56.287 0.103 0.000 0.840 119 K CB 2.307 34.840 32.500 0.055 0.000 1.293 119 K HN 0.311 nan 8.250 nan 0.000 0.445 120 S N 1.107 116.863 115.700 0.093 0.000 2.475 120 S HA 0.679 5.148 4.470 -0.000 0.000 0.298 120 S C -1.594 173.092 174.600 0.144 0.000 1.119 120 S CA -0.686 57.584 58.200 0.116 0.000 1.085 120 S CB 0.380 63.625 63.200 0.075 0.000 1.028 120 S HN 0.416 nan 8.310 nan 0.000 0.489 121 L N 4.525 125.883 121.223 0.225 0.000 2.641 121 L HA 0.493 4.833 4.340 -0.000 0.000 0.261 121 L C -0.760 176.311 176.870 0.336 0.000 0.926 121 L CA -0.116 54.855 54.840 0.218 0.000 0.917 121 L CB 1.302 43.486 42.059 0.208 0.000 1.361 121 L HN 0.670 nan 8.230 nan 0.000 0.417 122 K N 2.644 123.166 120.400 0.202 0.000 3.148 122 K HA -0.213 4.107 4.320 -0.000 0.000 0.267 122 K C -0.018 176.873 176.600 0.486 0.000 0.996 122 K CA 0.954 57.389 56.287 0.247 0.000 0.737 122 K CB -0.836 31.661 32.500 -0.005 0.000 1.308 122 K HN 0.807 nan 8.250 nan 0.000 0.470 123 K N 0.235 120.831 120.400 0.328 0.000 2.436 123 K HA 0.121 4.441 4.320 -0.000 0.000 0.275 123 K C 1.358 178.118 176.600 0.266 0.000 0.999 123 K CA 1.358 57.800 56.287 0.258 0.000 0.980 123 K CB 0.179 32.764 32.500 0.142 0.000 0.919 123 K HN 0.467 nan 8.250 nan 0.000 0.484 124 G N 2.465 111.398 108.800 0.223 0.000 2.284 124 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.261 124 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.261 124 G C 0.097 175.172 174.900 0.291 0.000 0.997 124 G CA 0.707 45.927 45.100 0.199 0.000 0.621 124 G HN 0.747 nan 8.290 nan 0.000 0.534 125 Y N 1.392 121.887 120.300 0.325 0.000 2.279 125 Y HA 0.475 5.025 4.550 -0.000 0.000 0.350 125 Y C 0.819 176.978 175.900 0.432 0.000 1.288 125 Y CA 1.182 59.478 58.100 0.327 0.000 1.547 125 Y CB 0.989 39.624 38.460 0.291 0.000 1.381 125 Y HN 0.380 nan 8.280 nan 0.000 0.630 126 T N 3.218 117.615 114.554 -0.262 0.000 3.143 126 T HA 0.429 4.779 4.350 -0.000 0.000 0.312 126 T C -1.789 172.821 174.700 -0.151 0.000 0.986 126 T CA -0.757 61.356 62.100 0.022 0.000 1.024 126 T CB -0.096 68.768 68.868 -0.007 0.000 1.030 126 T HN 0.514 nan 8.240 nan 0.000 0.448 127 V N 4.605 124.662 119.914 0.238 0.000 2.637 127 V HA 0.500 4.620 4.120 -0.000 0.000 0.296 127 V C 1.665 177.859 176.094 0.167 0.000 1.046 127 V CA 0.133 62.566 62.300 0.222 0.000 1.066 127 V CB 1.001 32.921 31.823 0.161 0.000 0.968 127 V HN 1.067 nan 8.190 nan 0.000 0.483 128 G N 2.859 111.769 108.800 0.184 0.000 2.432 128 G HA2 0.368 4.328 3.960 -0.000 0.000 0.239 128 G HA3 0.368 4.328 3.960 -0.000 0.000 0.239 128 G C 0.897 175.922 174.900 0.209 0.000 1.291 128 G CA 0.200 45.395 45.100 0.157 0.000 0.863 128 G HN 1.075 nan 8.290 nan 0.000 0.560 129 A N 1.506 124.412 122.820 0.144 0.000 1.935 129 A HA 0.149 4.469 4.320 -0.000 0.000 0.214 129 A C 1.322 178.965 177.584 0.098 0.000 1.178 129 A CA 1.057 53.181 52.037 0.145 0.000 0.640 129 A CB -0.220 18.845 19.000 0.109 0.000 0.825 129 A HN 0.771 nan 8.150 nan 0.000 0.447 130 E N 0.124 120.350 120.200 0.045 0.000 2.089 130 E HA 0.629 4.979 4.350 -0.000 0.000 0.284 130 E C -0.492 176.055 176.600 -0.087 0.000 1.023 130 E CA -0.243 56.152 56.400 -0.009 0.000 0.819 130 E CB 0.843 30.542 29.700 -0.001 0.000 1.076 130 E HN 0.315 nan 8.360 nan 0.000 0.396 131 A N 2.778 125.481 122.820 -0.195 0.000 2.566 131 A HA 0.580 4.900 4.320 -0.000 0.000 0.292 131 A C -0.932 176.437 177.584 -0.360 0.000 1.112 131 A CA -0.889 50.905 52.037 -0.405 0.000 0.707 131 A CB 2.293 20.675 19.000 -1.030 0.000 1.302 131 A HN 0.476 nan 8.150 nan 0.000 0.409 132 S N 0.725 116.212 115.700 -0.355 0.000 2.438 132 S HA 0.618 5.088 4.470 -0.000 0.000 0.316 132 S C -0.700 173.708 174.600 -0.320 0.000 1.084 132 S CA -0.440 57.610 58.200 -0.250 0.000 1.107 132 S CB -0.402 62.688 63.200 -0.185 0.000 0.981 132 S HN 0.436 nan 8.310 nan 0.000 0.466 133 I N 6.388 126.811 120.570 -0.244 0.000 2.330 133 I HA 0.458 4.628 4.170 -0.000 0.000 0.289 133 I C -0.381 175.643 176.117 -0.154 0.000 1.001 133 I CA -0.417 60.737 61.300 -0.243 0.000 1.193 133 I CB 1.123 39.060 38.000 -0.105 0.000 1.345 133 I HN 0.489 nan 8.210 nan 0.000 0.461 134 I N 6.519 126.964 120.570 -0.208 0.000 2.569 134 I HA 0.384 4.554 4.170 -0.000 0.000 0.296 134 I C -0.969 175.113 176.117 -0.058 0.000 1.028 134 I CA -0.932 60.314 61.300 -0.090 0.000 1.082 134 I CB 2.450 40.360 38.000 -0.150 0.000 1.264 134 I HN 0.271 nan 8.210 nan 0.000 0.429 135 L N 4.029 125.297 121.223 0.075 0.000 2.317 135 L HA 0.631 4.971 4.340 -0.000 0.000 0.281 135 L C 0.736 177.629 176.870 0.039 0.000 1.024 135 L CA 0.131 55.050 54.840 0.132 0.000 0.810 135 L CB 1.212 43.430 42.059 0.266 0.000 1.240 135 L HN 0.860 nan 8.230 nan 0.000 0.427 136 G N 2.276 110.988 108.800 -0.147 0.000 2.175 136 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.244 136 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.244 136 G C 0.045 174.751 174.900 -0.323 0.000 0.982 136 G CA 0.355 45.113 45.100 -0.570 0.000 0.641 136 G HN 0.684 nan 8.290 nan 0.000 0.527 137 Q N -0.557 119.162 119.800 -0.135 0.000 2.617 137 Q HA 0.414 4.754 4.340 -0.000 0.000 0.270 137 Q C -0.736 175.229 176.000 -0.059 0.000 0.967 137 Q CA -0.526 55.230 55.803 -0.078 0.000 0.887 137 Q CB 0.929 29.610 28.738 -0.094 0.000 1.516 137 Q HN 0.374 nan 8.270 nan 0.000 0.395 138 E N 1.473 121.667 120.200 -0.011 0.000 2.392 138 E HA 0.084 4.434 4.350 -0.000 0.000 0.256 138 E C -1.093 175.441 176.600 -0.110 0.000 1.145 138 E CA 0.063 56.452 56.400 -0.019 0.000 0.929 138 E CB 1.012 30.724 29.700 0.020 0.000 0.998 138 E HN 0.447 nan 8.360 nan 0.000 0.442 139 Q N 2.252 121.972 119.800 -0.133 0.000 2.303 139 Q HA 0.190 4.530 4.340 -0.000 0.000 0.267 139 Q C -1.721 174.160 176.000 -0.199 0.000 1.011 139 Q CA -0.557 55.135 55.803 -0.185 0.000 0.740 139 Q CB 1.125 29.741 28.738 -0.203 0.000 1.250 139 Q HN 0.528 nan 8.270 nan 0.000 0.458 140 D N 3.304 123.569 120.400 -0.225 0.000 2.441 140 D HA 0.119 4.759 4.640 -0.000 0.000 0.287 140 D C 0.579 176.657 176.300 -0.371 0.000 1.198 140 D CA -0.139 53.681 54.000 -0.301 0.000 0.894 140 D CB 1.433 42.078 40.800 -0.257 0.000 1.070 140 D HN 0.412 nan 8.370 nan 0.000 0.499 141 S N 0.907 116.390 115.700 -0.361 0.000 2.320 141 S HA -0.285 4.184 4.470 -0.000 0.000 0.320 141 S C 1.403 175.888 174.600 -0.192 0.000 1.090 141 S CA 1.764 59.802 58.200 -0.270 0.000 1.631 141 S CB -0.632 62.463 63.200 -0.175 0.000 1.389 141 S HN 0.668 nan 8.310 nan 0.000 0.474 142 F N 2.379 122.305 119.950 -0.039 0.000 2.708 142 F HA 0.461 4.987 4.527 -0.000 0.000 0.299 142 F C 1.216 177.003 175.800 -0.021 0.000 1.289 142 F CA -0.368 57.615 58.000 -0.028 0.000 1.444 142 F CB -1.729 37.257 39.000 -0.022 0.000 1.086 142 F HN 0.412 nan 8.300 nan 0.000 0.528 143 G N 0.159 108.945 108.800 -0.023 0.000 2.955 143 G HA2 0.259 4.219 3.960 -0.000 0.000 0.604 143 G HA3 0.259 4.219 3.960 -0.000 0.000 0.604 143 G C 0.616 175.543 174.900 0.045 0.000 1.572 143 G CA -0.271 44.829 45.100 -0.000 0.000 1.016 143 G HN 1.627 nan 8.290 nan 0.000 0.569 144 G N -0.683 108.140 108.800 0.039 0.000 2.613 144 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.199 144 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.199 144 G C 0.096 175.029 174.900 0.056 0.000 0.991 144 G CA 0.506 45.648 45.100 0.071 0.000 0.756 144 G HN 1.133 nan 8.290 nan 0.000 0.515 145 N N 0.218 118.933 118.700 0.025 0.000 2.525 145 N HA 0.478 5.218 4.740 -0.000 0.000 0.271 145 N C 0.741 176.322 175.510 0.120 0.000 1.194 145 N CA -0.593 52.480 53.050 0.040 0.000 0.964 145 N CB 0.871 39.347 38.487 -0.019 0.000 1.126 145 N HN 0.043 nan 8.380 nan 0.000 0.452 146 F N 1.215 121.153 119.950 -0.020 0.000 2.146 146 F HA 0.101 4.628 4.527 -0.000 0.000 0.298 146 F C 0.492 176.285 175.800 -0.010 0.000 1.096 146 F CA 1.294 59.287 58.000 -0.012 0.000 1.275 146 F CB 0.014 39.007 39.000 -0.012 0.000 1.008 146 F HN 0.507 nan 8.300 nan 0.000 0.480 147 E N -1.285 118.750 120.200 -0.275 0.000 2.339 147 E HA 0.470 4.820 4.350 -0.000 0.000 0.262 147 E C 0.093 176.600 176.600 -0.154 0.000 0.934 147 E CA -0.641 55.550 56.400 -0.348 0.000 0.802 147 E CB 1.377 30.797 29.700 -0.467 0.000 1.275 147 E HN 0.177 nan 8.360 nan 0.000 0.427 148 G N 0.026 108.751 108.800 -0.125 0.000 2.846 148 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.257 148 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.257 148 G C 0.442 175.310 174.900 -0.052 0.000 1.253 148 G CA 0.098 45.156 45.100 -0.070 0.000 0.918 148 G HN 0.441 nan 8.290 nan 0.000 0.597 149 S N -1.209 114.471 115.700 -0.033 0.000 2.456 149 S HA 0.110 4.580 4.470 -0.000 0.000 0.224 149 S C 0.678 175.295 174.600 0.028 0.000 1.035 149 S CA 0.816 59.008 58.200 -0.014 0.000 0.940 149 S CB -0.014 63.165 63.200 -0.034 0.000 0.799 149 S HN 0.881 nan 8.310 nan 0.000 0.508 150 Q N 1.768 121.586 119.800 0.029 0.000 2.667 150 Q HA -0.131 4.209 4.340 -0.000 0.000 0.210 150 Q C -0.896 175.166 176.000 0.103 0.000 1.417 150 Q CA 0.242 56.087 55.803 0.068 0.000 0.607 150 Q CB -1.384 27.400 28.738 0.077 0.000 0.739 150 Q HN 0.382 nan 8.270 nan 0.000 0.315 151 S N 3.092 118.821 115.700 0.050 0.000 2.603 151 S HA 0.552 5.022 4.470 -0.000 0.000 0.268 151 S C 0.039 174.548 174.600 -0.151 0.000 1.317 151 S CA -0.358 57.806 58.200 -0.060 0.000 1.012 151 S CB 0.702 63.813 63.200 -0.147 0.000 0.926 151 S HN 0.720 nan 8.310 nan 0.000 0.539 152 L N 2.706 123.697 121.223 -0.386 0.000 2.485 152 L HA 0.275 4.615 4.340 -0.000 0.000 0.275 152 L C -0.935 175.543 176.870 -0.653 0.000 1.207 152 L CA 0.480 54.875 54.840 -0.742 0.000 0.855 152 L CB 0.222 42.001 42.059 -0.468 0.000 1.114 152 L HN 0.370 nan 8.230 nan 0.000 0.485 153 V N 6.211 125.651 119.914 -0.790 0.000 2.349 153 V HA 0.917 5.037 4.120 -0.000 0.000 0.284 153 V C 0.490 176.515 176.094 -0.116 0.000 1.014 153 V CA 0.334 62.474 62.300 -0.266 0.000 0.826 153 V CB -0.012 31.706 31.823 -0.175 0.000 1.009 153 V HN 1.238 nan 8.190 nan 0.000 0.431 154 G N 4.462 113.318 108.800 0.093 0.000 2.373 154 G HA2 0.194 4.154 3.960 -0.000 0.000 0.250 154 G HA3 0.194 4.154 3.960 -0.000 0.000 0.250 154 G C -2.023 173.053 174.900 0.293 0.000 1.304 154 G CA -0.690 44.480 45.100 0.117 0.000 0.948 154 G HN 0.527 nan 8.290 nan 0.000 0.474 155 D N -0.294 120.312 120.400 0.343 0.000 2.269 155 D HA 0.769 5.409 4.640 -0.000 0.000 0.244 155 D C -0.350 176.319 176.300 0.614 0.000 0.992 155 D CA -0.125 54.159 54.000 0.473 0.000 0.894 155 D CB 2.463 43.557 40.800 0.489 0.000 1.248 155 D HN 0.592 nan 8.370 nan 0.000 0.468 156 I N 0.428 121.382 120.570 0.639 0.000 2.692 156 I HA 0.719 4.889 4.170 -0.000 0.000 0.293 156 I C -0.863 175.568 176.117 0.523 0.000 1.200 156 I CA -0.151 61.483 61.300 0.556 0.000 1.036 156 I CB 1.530 39.840 38.000 0.517 0.000 1.258 156 I HN 0.529 nan 8.210 nan 0.000 0.421 157 G N 3.361 112.336 108.800 0.291 0.000 2.619 157 G HA2 0.222 4.182 3.960 -0.000 0.000 0.305 157 G HA3 0.222 4.182 3.960 -0.000 0.000 0.305 157 G C -0.755 173.766 174.900 -0.632 0.000 1.330 157 G CA -0.626 44.401 45.100 -0.122 0.000 0.789 157 G HN 0.760 nan 8.290 nan 0.000 0.487 158 N N -1.513 116.292 118.700 -1.492 0.000 2.716 158 N HA -0.185 4.554 4.740 -0.000 0.000 0.250 158 N C 0.071 175.202 175.510 -0.630 0.000 1.033 158 N CA 0.833 53.225 53.050 -1.097 0.000 0.727 158 N CB -0.793 37.585 38.487 -0.182 0.000 0.950 158 N HN 1.027 nan 8.380 nan 0.000 0.541 159 V N -0.292 119.194 119.914 -0.712 0.000 2.498 159 V HA 0.543 4.663 4.120 -0.000 0.000 0.279 159 V C 0.227 176.360 176.094 0.065 0.000 1.048 159 V CA -0.127 62.084 62.300 -0.149 0.000 0.967 159 V CB 1.326 33.192 31.823 0.071 0.000 0.988 159 V HN 0.317 nan 8.190 nan 0.000 0.473 160 N N 5.365 124.052 118.700 -0.023 0.000 2.416 160 N HA 0.752 5.492 4.740 -0.000 0.000 0.276 160 N C -1.259 174.110 175.510 -0.235 0.000 1.261 160 N CA -0.656 52.310 53.050 -0.139 0.000 0.790 160 N CB 2.145 40.478 38.487 -0.256 0.000 1.554 160 N HN 0.900 nan 8.380 nan 0.000 0.481 161 M N 0.886 120.255 119.600 -0.385 0.000 2.371 161 M HA 0.461 4.940 4.480 -0.000 0.000 0.287 161 M C -1.983 174.199 176.300 -0.198 0.000 1.149 161 M CA -0.431 54.801 55.300 -0.113 0.000 0.929 161 M CB 1.768 34.397 32.600 0.047 0.000 1.683 161 M HN 0.524 nan 8.290 nan 0.000 0.470 162 W N 2.307 123.567 121.300 -0.067 0.000 2.719 162 W HA 0.295 4.955 4.660 -0.000 0.000 0.352 162 W C 0.068 176.564 176.519 -0.039 0.000 1.085 162 W CA -0.417 56.833 57.345 -0.159 0.000 1.187 162 W CB 1.634 30.709 29.460 -0.640 0.000 1.417 162 W HN 0.739 nan 8.180 nan 0.000 0.557 163 D N -0.258 120.328 120.400 0.309 0.000 2.325 163 D HA 0.059 4.699 4.640 -0.000 0.000 0.225 163 D C -0.164 176.372 176.300 0.394 0.000 1.096 163 D CA 0.146 54.356 54.000 0.349 0.000 0.844 163 D CB -0.425 40.569 40.800 0.323 0.000 0.925 163 D HN 0.117 nan 8.370 nan 0.000 0.513 164 F N -1.906 118.186 119.950 0.237 0.000 2.675 164 F HA 0.700 5.227 4.527 -0.000 0.000 0.324 164 F C -0.914 174.904 175.800 0.029 0.000 1.106 164 F CA -1.897 56.169 58.000 0.110 0.000 0.970 164 F CB 0.921 39.967 39.000 0.077 0.000 1.385 164 F HN -0.314 nan 8.300 nan 0.000 0.489 165 V N 3.263 123.245 119.914 0.112 0.000 2.385 165 V HA 0.243 4.363 4.120 -0.000 0.000 0.269 165 V C -0.006 176.015 176.094 -0.121 0.000 1.043 165 V CA -0.492 61.751 62.300 -0.094 0.000 0.906 165 V CB 0.596 32.377 31.823 -0.070 0.000 0.995 165 V HN 0.571 nan 8.190 nan 0.000 0.467 166 L N 5.232 126.209 121.223 -0.410 0.000 2.485 166 L HA 0.200 4.540 4.340 -0.000 0.000 0.275 166 L C 1.012 177.699 176.870 -0.305 0.000 1.207 166 L CA 0.993 55.553 54.840 -0.467 0.000 0.855 166 L CB 1.137 42.699 42.059 -0.828 0.000 1.114 166 L HN 0.932 nan 8.230 nan 0.000 0.485 167 S N 3.319 118.883 115.700 -0.227 0.000 2.645 167 S HA 0.429 4.899 4.470 -0.000 0.000 0.266 167 S C -1.882 172.554 174.600 -0.273 0.000 1.258 167 S CA -1.041 57.061 58.200 -0.163 0.000 0.990 167 S CB 0.759 63.906 63.200 -0.088 0.000 0.967 167 S HN 0.506 nan 8.310 nan 0.000 0.556 168 P HA -0.082 nan 4.420 nan 0.000 0.216 168 P C 0.761 177.896 177.300 -0.274 0.000 1.150 168 P CA 1.237 64.204 63.100 -0.221 0.000 0.837 168 P CB -0.022 31.749 31.700 0.119 0.000 0.786 169 D N -0.511 119.794 120.400 -0.158 0.000 2.117 169 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 169 D C 1.812 178.005 176.300 -0.178 0.000 0.982 169 D CA 1.092 55.016 54.000 -0.127 0.000 0.828 169 D CB -0.250 40.509 40.800 -0.068 0.000 0.967 169 D HN 0.367 nan 8.370 nan 0.000 0.464 170 E N 0.811 120.875 120.200 -0.226 0.000 2.047 170 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 170 E C 2.435 178.792 176.600 -0.405 0.000 0.987 170 E CA 0.398 56.640 56.400 -0.264 0.000 0.799 170 E CB -0.057 29.474 29.700 -0.282 0.000 0.752 170 E HN 0.262 nan 8.360 nan 0.000 0.449 171 I N 2.038 122.262 120.570 -0.577 0.000 2.399 171 I HA -0.289 3.881 4.170 -0.000 0.000 0.254 171 I C 2.485 178.291 176.117 -0.518 0.000 1.146 171 I CA 0.791 61.645 61.300 -0.744 0.000 1.412 171 I CB -0.412 36.821 38.000 -1.278 0.000 1.076 171 I HN 0.221 nan 8.210 nan 0.000 0.432 172 N N 0.609 119.079 118.700 -0.385 0.000 2.135 172 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 172 N C 2.036 177.490 175.510 -0.093 0.000 1.027 172 N CA 2.172 55.119 53.050 -0.172 0.000 0.849 172 N CB 0.008 38.432 38.487 -0.105 0.000 1.002 172 N HN 0.401 nan 8.380 nan 0.000 0.425 173 T N -0.250 114.238 114.554 -0.111 0.000 2.746 173 T HA -0.100 4.249 4.350 -0.000 0.000 0.267 173 T C 2.136 176.803 174.700 -0.054 0.000 1.039 173 T CA 0.967 63.038 62.100 -0.047 0.000 1.142 173 T CB -0.458 68.415 68.868 0.008 0.000 0.866 173 T HN 0.078 nan 8.240 nan 0.000 0.444 174 I N 0.667 121.121 120.570 -0.193 0.000 2.194 174 I HA -0.084 4.086 4.170 -0.000 0.000 0.246 174 I C 2.325 178.348 176.117 -0.156 0.000 1.093 174 I CA 1.382 62.490 61.300 -0.319 0.000 1.355 174 I CB -0.859 36.811 38.000 -0.551 0.000 1.046 174 I HN 0.321 nan 8.210 nan 0.000 0.413 175 Y N 0.509 120.619 120.300 -0.317 0.000 2.114 175 Y HA -0.207 4.343 4.550 -0.000 0.000 0.284 175 Y C 2.180 177.920 175.900 -0.267 0.000 1.143 175 Y CA 1.472 59.307 58.100 -0.442 0.000 1.135 175 Y CB -0.479 37.781 38.460 -0.334 0.000 0.980 175 Y HN 0.027 nan 8.280 nan 0.000 0.499 176 L N 0.673 121.713 121.223 -0.305 0.000 2.549 176 L HA 0.141 4.481 4.340 -0.000 0.000 0.229 176 L C 1.370 178.133 176.870 -0.179 0.000 1.158 176 L CA 1.423 56.071 54.840 -0.320 0.000 0.842 176 L CB -1.333 40.639 42.059 -0.145 0.000 0.952 176 L HN 0.528 nan 8.230 nan 0.000 0.452 177 G N -0.802 107.950 108.800 -0.081 0.000 2.452 177 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.275 177 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.275 177 G C 0.486 175.435 174.900 0.082 0.000 1.131 177 G CA -0.018 45.102 45.100 0.034 0.000 1.031 177 G HN 0.682 nan 8.290 nan 0.000 0.511 178 G N -0.066 108.832 108.800 0.164 0.000 2.613 178 G HA2 0.899 4.859 3.960 -0.000 0.000 0.303 178 G HA3 0.899 4.859 3.960 -0.000 0.000 0.303 178 G C -2.339 172.702 174.900 0.236 0.000 1.312 178 G CA -0.933 44.260 45.100 0.156 0.000 1.036 178 G HN 0.379 nan 8.290 nan 0.000 0.513 179 P HA 0.582 nan 4.420 nan 0.000 0.294 179 P C -1.479 175.925 177.300 0.175 0.000 1.294 179 P CA -0.342 62.773 63.100 0.025 0.000 0.827 179 P CB 1.309 33.011 31.700 0.004 0.000 0.992 180 F N -1.938 118.089 119.950 0.129 0.000 2.741 180 F HA 0.655 5.182 4.527 -0.000 0.000 0.313 180 F C -1.090 174.831 175.800 0.201 0.000 1.153 180 F CA -1.130 56.988 58.000 0.197 0.000 0.931 180 F CB 0.885 40.056 39.000 0.285 0.000 1.335 180 F HN 0.110 nan 8.300 nan 0.000 0.460 181 S N 2.039 118.008 115.700 0.448 0.000 2.745 181 S HA 0.612 5.082 4.470 -0.000 0.000 0.283 181 S C -2.739 172.032 174.600 0.284 0.000 1.170 181 S CA -1.106 57.252 58.200 0.263 0.000 1.119 181 S CB 0.949 64.252 63.200 0.173 0.000 1.035 181 S HN 0.421 nan 8.310 nan 0.000 0.483 182 P HA 0.267 nan 4.420 nan 0.000 0.272 182 P C -0.026 177.142 177.300 -0.219 0.000 1.240 182 P CA -0.254 62.444 63.100 -0.671 0.000 0.791 182 P CB 0.417 31.692 31.700 -0.708 0.000 0.978 183 N N -0.028 118.570 118.700 -0.170 0.000 2.307 183 N HA 0.099 4.839 4.740 -0.000 0.000 0.248 183 N C -0.217 175.329 175.510 0.060 0.000 1.322 183 N CA -0.173 52.906 53.050 0.048 0.000 0.861 183 N CB -0.186 38.427 38.487 0.210 0.000 1.303 183 N HN 0.143 nan 8.380 nan 0.000 0.498 184 V N -0.900 119.013 119.914 -0.001 0.000 3.837 184 V HA 0.381 4.501 4.120 -0.000 0.000 0.182 184 V C -0.671 175.460 176.094 0.061 0.000 1.356 184 V CA 0.136 62.476 62.300 0.067 0.000 1.260 184 V CB 0.203 32.090 31.823 0.107 0.000 1.287 184 V HN 0.080 nan 8.190 nan 0.000 0.572 185 L N 2.276 123.508 121.223 0.015 0.000 2.333 185 L HA 0.647 4.987 4.340 -0.000 0.000 0.280 185 L C -0.747 176.124 176.870 0.002 0.000 1.004 185 L CA 0.037 54.922 54.840 0.075 0.000 0.820 185 L CB 1.444 43.599 42.059 0.161 0.000 1.247 185 L HN 0.263 nan 8.230 nan 0.000 0.416 186 N N 2.450 121.195 118.700 0.075 0.000 2.448 186 N HA 0.085 4.825 4.740 -0.000 0.000 0.279 186 N C 0.316 175.938 175.510 0.186 0.000 1.025 186 N CA -0.473 52.621 53.050 0.075 0.000 0.898 186 N CB 1.146 39.648 38.487 0.026 0.000 1.303 186 N HN 0.719 nan 8.380 nan 0.000 0.495 187 W N 3.591 124.910 121.300 0.031 0.000 2.421 187 W HA -0.054 4.606 4.660 -0.000 0.000 0.270 187 W C 1.124 177.661 176.519 0.030 0.000 1.233 187 W CA 0.556 57.934 57.345 0.054 0.000 1.226 187 W CB 0.456 29.967 29.460 0.086 0.000 1.121 187 W HN 0.592 nan 8.180 nan 0.000 0.579 188 R N 0.169 120.716 120.500 0.079 0.000 2.246 188 R HA 0.074 4.414 4.340 -0.000 0.000 0.199 188 R C 0.716 176.986 176.300 -0.049 0.000 0.984 188 R CA 1.072 57.159 56.100 -0.022 0.000 1.015 188 R CB -0.028 30.266 30.300 -0.010 0.000 0.930 188 R HN -0.037 nan 8.270 nan 0.000 0.475 189 A N 0.561 123.368 122.820 -0.021 0.000 3.365 189 A HA 0.268 4.588 4.320 -0.000 0.000 0.258 189 A C -1.137 176.461 177.584 0.022 0.000 0.964 189 A CA -0.608 51.425 52.037 -0.007 0.000 0.988 189 A CB 0.172 19.176 19.000 0.007 0.000 1.193 189 A HN 0.157 nan 8.150 nan 0.000 0.508 190 L N 0.420 121.644 121.223 0.001 0.000 2.380 190 L HA 0.460 4.800 4.340 -0.000 0.000 0.273 190 L C 0.290 177.271 176.870 0.185 0.000 1.138 190 L CA 0.431 55.323 54.840 0.087 0.000 0.832 190 L CB 0.871 42.903 42.059 -0.047 0.000 1.124 190 L HN 0.337 nan 8.230 nan 0.000 0.454 191 K N 4.407 124.930 120.400 0.205 0.000 2.521 191 K HA 0.383 4.703 4.320 -0.000 0.000 0.248 191 K C -1.602 175.122 176.600 0.205 0.000 0.978 191 K CA -0.576 55.790 56.287 0.132 0.000 0.947 191 K CB 0.622 33.163 32.500 0.068 0.000 1.165 191 K HN 0.576 nan 8.250 nan 0.000 0.445 192 Y N -0.254 120.077 120.300 0.051 0.000 2.698 192 Y HA 0.652 5.202 4.550 -0.000 0.000 0.332 192 Y C -1.176 174.734 175.900 0.018 0.000 1.119 192 Y CA -1.396 56.738 58.100 0.058 0.000 1.109 192 Y CB 1.336 39.864 38.460 0.114 0.000 1.308 192 Y HN 0.371 nan 8.280 nan 0.000 0.499 193 E N 1.055 121.308 120.200 0.088 0.000 2.287 193 E HA 0.549 4.899 4.350 -0.000 0.000 0.274 193 E C -2.035 174.568 176.600 0.005 0.000 0.896 193 E CA -0.706 55.669 56.400 -0.042 0.000 0.788 193 E CB 2.447 32.126 29.700 -0.034 0.000 1.244 193 E HN 0.656 nan 8.360 nan 0.000 0.408 194 V N 3.232 123.129 119.914 -0.028 0.000 2.644 194 V HA 0.387 4.507 4.120 -0.000 0.000 0.295 194 V C -0.302 175.642 176.094 -0.250 0.000 1.053 194 V CA -0.325 61.903 62.300 -0.121 0.000 0.987 194 V CB 1.637 33.432 31.823 -0.047 0.000 1.006 194 V HN 0.676 nan 8.190 nan 0.000 0.472 195 Q N 1.611 121.170 119.800 -0.402 0.000 2.263 195 Q HA 0.604 4.944 4.340 -0.000 0.000 0.262 195 Q C -0.216 175.571 176.000 -0.355 0.000 0.984 195 Q CA 0.749 56.269 55.803 -0.471 0.000 0.813 195 Q CB 1.651 29.837 28.738 -0.921 0.000 1.299 195 Q HN 1.259 nan 8.270 nan 0.000 0.428 196 G N 2.682 111.351 108.800 -0.219 0.000 2.482 196 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.214 196 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.214 196 G C -0.784 174.004 174.900 -0.186 0.000 1.271 196 G CA -0.259 44.755 45.100 -0.143 0.000 0.944 196 G HN 0.572 nan 8.290 nan 0.000 0.568 197 E N 0.027 120.149 120.200 -0.130 0.000 1.972 197 E HA 0.467 4.817 4.350 -0.000 0.000 0.292 197 E C 0.105 176.515 176.600 -0.316 0.000 1.193 197 E CA 0.340 56.608 56.400 -0.220 0.000 1.228 197 E CB 0.304 29.998 29.700 -0.009 0.000 1.167 197 E HN 1.533 nan 8.360 nan 0.000 0.479 198 V N 2.661 122.238 119.914 -0.563 0.000 2.638 198 V HA 0.664 4.784 4.120 -0.000 0.000 0.306 198 V C -1.371 174.323 176.094 -0.667 0.000 1.052 198 V CA -0.659 61.313 62.300 -0.547 0.000 0.885 198 V CB 0.800 32.316 31.823 -0.511 0.000 0.999 198 V HN 0.279 nan 8.190 nan 0.000 0.424 199 F N 2.158 122.053 119.950 -0.091 0.000 2.575 199 F HA 0.774 5.300 4.527 -0.000 0.000 0.330 199 F C 0.572 176.386 175.800 0.024 0.000 1.056 199 F CA -0.815 57.176 58.000 -0.015 0.000 0.964 199 F CB 2.380 41.366 39.000 -0.022 0.000 1.258 199 F HN 0.411 nan 8.300 nan 0.000 0.484 200 T N 2.597 117.285 114.554 0.223 0.000 2.788 200 T HA 0.470 4.820 4.350 -0.000 0.000 0.296 200 T C -0.422 174.299 174.700 0.037 0.000 1.009 200 T CA -0.809 61.340 62.100 0.082 0.000 0.949 200 T CB 0.686 69.576 68.868 0.036 0.000 0.946 200 T HN 0.219 nan 8.240 nan 0.000 0.453 201 K N 2.786 123.179 120.400 -0.012 0.000 2.433 201 K HA 0.591 4.911 4.320 -0.000 0.000 0.252 201 K C -2.949 173.590 176.600 -0.101 0.000 1.015 201 K CA -2.732 53.526 56.287 -0.048 0.000 0.860 201 K CB 1.171 33.642 32.500 -0.048 0.000 1.359 201 K HN 0.161 nan 8.250 nan 0.000 0.452 202 P HA 0.040 nan 4.420 nan 0.000 0.268 202 P C -0.610 176.532 177.300 -0.263 0.000 1.204 202 P CA -0.134 62.871 63.100 -0.158 0.000 0.768 202 P CB 0.303 31.925 31.700 -0.130 0.000 0.842 203 Q N 2.295 121.867 119.800 -0.380 0.000 2.361 203 Q HA 0.080 4.420 4.340 -0.000 0.000 0.276 203 Q C -0.138 175.423 176.000 -0.730 0.000 1.022 203 Q CA -0.062 55.272 55.803 -0.783 0.000 0.898 203 Q CB 0.312 28.423 28.738 -1.045 0.000 1.246 203 Q HN 0.294 nan 8.270 nan 0.000 0.410 204 L N 0.751 121.473 121.223 -0.835 0.000 2.270 204 L HA 0.112 4.452 4.340 -0.000 0.000 0.210 204 L C 0.486 177.165 176.870 -0.318 0.000 1.104 204 L CA 0.316 54.914 54.840 -0.403 0.000 0.804 204 L CB -0.449 41.529 42.059 -0.135 0.000 0.937 204 L HN 0.706 nan 8.230 nan 0.000 0.450 205 W N 0.637 121.827 121.300 -0.183 0.000 2.237 205 W HA 0.568 5.228 4.660 -0.000 0.000 0.335 205 W C -2.105 174.286 176.519 -0.214 0.000 1.230 205 W CA -2.373 54.821 57.345 -0.253 0.000 1.253 205 W CB -1.096 28.099 29.460 -0.442 0.000 1.129 205 W HN -0.280 nan 8.180 nan 0.000 0.590 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 206 P CB 0.000 31.688 31.700 -0.021 0.000 0.726