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 1b7a_1_B DATA FIRST_RESID 1 DATA SEQUENCE PVDLSKWSGP LSLQEVDERP QHPLQVKYGG AEVDELGKVL TPTQVKNRPT DATA SEQUENCE SITWDGLDPG KLYTLVLTDP DAPSRKDPKY REWHHFLVVN MKGNNISSGT DATA SEQUENCE VLSDYVGSGP PKGTGLHRYV WLVYEQEGPL KCDEPILSNR SGDHRGKFKV DATA SEQUENCE ASFRKKYELG APVAGTCYQA EWDDYVPKLY EQLSGK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.347 177.300 0.079 0.000 1.155 1 P CA 0.000 63.136 63.100 0.060 0.000 0.800 1 P CB 0.000 31.731 31.700 0.052 0.000 0.726 2 V N 2.158 122.127 119.914 0.092 0.000 2.415 2 V HA 0.250 4.369 4.120 -0.001 0.000 0.267 2 V C 0.140 176.306 176.094 0.120 0.000 1.042 2 V CA 0.314 62.686 62.300 0.120 0.000 1.000 2 V CB 0.733 32.640 31.823 0.140 0.000 1.015 2 V HN 0.622 nan 8.190 nan 0.000 0.478 3 D N 4.702 125.177 120.400 0.124 0.000 2.392 3 D HA 0.284 4.923 4.640 -0.001 0.000 0.228 3 D C 0.697 177.092 176.300 0.158 0.000 1.074 3 D CA -0.355 53.716 54.000 0.117 0.000 0.838 3 D CB 1.458 42.314 40.800 0.093 0.000 1.067 3 D HN 0.381 nan 8.370 nan 0.000 0.511 4 L N 2.654 123.968 121.223 0.153 0.000 2.554 4 L HA -0.050 4.289 4.340 -0.001 0.000 0.226 4 L C 2.013 178.989 176.870 0.177 0.000 1.137 4 L CA 0.414 55.370 54.840 0.193 0.000 0.863 4 L CB -0.233 41.866 42.059 0.068 0.000 0.985 4 L HN 0.389 nan 8.230 nan 0.000 0.451 5 S N -0.935 114.841 115.700 0.127 0.000 2.481 5 S HA -0.099 4.370 4.470 -0.001 0.000 0.231 5 S C 1.583 176.264 174.600 0.135 0.000 0.996 5 S CA 0.404 58.669 58.200 0.109 0.000 0.942 5 S CB -0.130 63.114 63.200 0.074 0.000 0.768 5 S HN 0.397 nan 8.310 nan 0.000 0.520 6 K N 0.128 120.621 120.400 0.154 0.000 2.458 6 K HA 0.084 4.403 4.320 -0.001 0.000 0.194 6 K C 1.251 177.952 176.600 0.169 0.000 1.024 6 K CA -0.248 56.118 56.287 0.131 0.000 1.108 6 K CB -0.135 32.422 32.500 0.095 0.000 0.846 6 K HN 0.542 nan 8.250 nan 0.000 0.518 7 W N 1.511 122.828 121.300 0.027 0.000 2.321 7 W HA -0.175 4.484 4.660 -0.001 0.000 0.306 7 W C 0.651 177.184 176.519 0.022 0.000 1.217 7 W CA 1.472 58.833 57.345 0.027 0.000 1.257 7 W CB 0.207 29.680 29.460 0.022 0.000 1.145 7 W HN -0.063 nan 8.180 nan 0.000 0.509 8 S N -0.273 115.555 115.700 0.214 0.000 2.582 8 S HA 0.213 4.682 4.470 -0.001 0.000 0.234 8 S C 0.864 175.493 174.600 0.048 0.000 0.961 8 S CA 0.106 58.370 58.200 0.108 0.000 0.953 8 S CB 0.338 63.637 63.200 0.166 0.000 0.800 8 S HN 0.250 nan 8.310 nan 0.000 0.471 9 G N 3.137 111.958 108.800 0.034 0.000 2.679 9 G HA2 0.141 4.100 3.960 -0.001 0.000 0.202 9 G HA3 0.141 4.100 3.960 -0.001 0.000 0.202 9 G C -1.102 173.791 174.900 -0.011 0.000 1.566 9 G CA -0.331 44.780 45.100 0.018 0.000 1.074 9 G HN 0.197 nan 8.290 nan 0.000 0.564 10 P HA -0.051 nan 4.420 nan 0.000 0.218 10 P C 1.957 179.226 177.300 -0.051 0.000 1.148 10 P CA 0.903 63.988 63.100 -0.025 0.000 0.822 10 P CB 0.049 31.741 31.700 -0.014 0.000 0.784 11 L N -0.474 120.705 121.223 -0.073 0.000 2.362 11 L HA -0.053 4.286 4.340 -0.001 0.000 0.219 11 L C 0.845 177.611 176.870 -0.174 0.000 1.134 11 L CA 0.662 55.427 54.840 -0.125 0.000 0.807 11 L CB -1.037 40.927 42.059 -0.159 0.000 0.927 11 L HN -0.086 nan 8.230 nan 0.000 0.447 12 S N -0.106 115.505 115.700 -0.149 0.000 3.559 12 S HA -0.185 4.284 4.470 -0.001 0.000 0.369 12 S C 1.001 175.468 174.600 -0.221 0.000 0.987 12 S CA 0.259 58.376 58.200 -0.137 0.000 1.187 12 S CB -1.697 61.450 63.200 -0.088 0.000 0.914 12 S HN 0.364 nan 8.310 nan 0.000 0.480 13 L N 0.620 121.576 121.223 -0.445 0.000 2.478 13 L HA -0.091 4.248 4.340 -0.001 0.000 0.223 13 L C 2.728 179.433 176.870 -0.274 0.000 1.140 13 L CA 0.978 55.408 54.840 -0.683 0.000 0.842 13 L CB -0.371 40.684 42.059 -1.673 0.000 0.953 13 L HN 0.598 nan 8.230 nan 0.000 0.452 14 Q N 0.835 120.633 119.800 -0.003 0.000 2.439 14 Q HA -0.223 4.117 4.340 -0.001 0.000 0.211 14 Q C 1.122 177.194 176.000 0.121 0.000 0.978 14 Q CA 1.394 57.332 55.803 0.225 0.000 0.897 14 Q CB -0.263 28.600 28.738 0.208 0.000 0.956 14 Q HN 0.585 nan 8.270 nan 0.000 0.483 15 E N 0.419 120.641 120.200 0.037 0.000 2.274 15 E HA -0.050 4.299 4.350 -0.001 0.000 0.194 15 E C 1.921 178.557 176.600 0.059 0.000 0.996 15 E CA 0.961 57.379 56.400 0.031 0.000 0.840 15 E CB 0.273 29.966 29.700 -0.012 0.000 0.772 15 E HN 0.187 nan 8.360 nan 0.000 0.491 16 V N 0.404 120.368 119.914 0.083 0.000 2.326 16 V HA -0.011 4.108 4.120 -0.001 0.000 0.237 16 V C 0.718 176.938 176.094 0.210 0.000 1.044 16 V CA 1.014 63.394 62.300 0.133 0.000 1.035 16 V CB 0.104 31.997 31.823 0.118 0.000 0.675 16 V HN 0.164 nan 8.190 nan 0.000 0.470 17 D N -1.861 118.726 120.400 0.313 0.000 2.665 17 D HA 0.231 4.870 4.640 -0.001 0.000 0.287 17 D C -1.053 175.474 176.300 0.378 0.000 1.266 17 D CA -0.570 53.614 54.000 0.306 0.000 0.830 17 D CB 1.607 42.598 40.800 0.320 0.000 1.356 17 D HN 0.461 nan 8.370 nan 0.000 0.437 18 E N 0.468 120.791 120.200 0.204 0.000 2.398 18 E HA 0.116 4.466 4.350 -0.001 0.000 0.263 18 E C 0.127 176.614 176.600 -0.190 0.000 1.046 18 E CA -0.592 55.862 56.400 0.090 0.000 0.908 18 E CB 1.036 30.758 29.700 0.038 0.000 0.963 18 E HN 0.279 nan 8.360 nan 0.000 0.431 19 R N 3.082 123.320 120.500 -0.437 0.000 2.523 19 R HA 0.018 4.358 4.340 -0.001 0.000 0.281 19 R C -2.010 173.809 176.300 -0.801 0.000 0.969 19 R CA -0.821 54.584 56.100 -1.159 0.000 1.093 19 R CB 0.043 29.976 30.300 -0.612 0.000 0.917 19 R HN 0.451 nan 8.270 nan 0.000 0.408 20 P HA -0.021 nan 4.420 nan 0.000 0.275 20 P C -0.235 176.800 177.300 -0.442 0.000 1.270 20 P CA -0.283 62.461 63.100 -0.593 0.000 0.791 20 P CB 0.534 31.886 31.700 -0.579 0.000 1.089 21 Q N -0.967 118.599 119.800 -0.390 0.000 2.123 21 Q HA -0.046 4.293 4.340 -0.001 0.000 0.196 21 Q C -0.097 175.573 176.000 -0.550 0.000 0.958 21 Q CA 1.174 56.680 55.803 -0.495 0.000 0.841 21 Q CB 0.170 28.530 28.738 -0.629 0.000 0.915 21 Q HN 0.588 nan 8.270 nan 0.000 0.455 22 H N -0.959 118.061 119.070 -0.082 0.000 2.821 22 H HA 0.338 4.894 4.556 -0.001 0.000 0.373 22 H C -2.536 172.784 175.328 -0.014 0.000 1.165 22 H CA -2.483 53.562 56.048 -0.005 0.000 1.154 22 H CB 1.575 31.401 29.762 0.107 0.000 1.765 22 H HN 0.007 nan 8.280 nan 0.000 0.549 23 P HA 0.013 nan 4.420 nan 0.000 0.276 23 P C -0.708 176.684 177.300 0.153 0.000 1.235 23 P CA -0.376 62.808 63.100 0.140 0.000 0.772 23 P CB 0.920 32.702 31.700 0.135 0.000 0.871 24 L N 4.311 125.606 121.223 0.120 0.000 2.305 24 L HA 0.238 4.577 4.340 -0.001 0.000 0.281 24 L C 0.038 176.957 176.870 0.081 0.000 1.085 24 L CA 0.215 55.113 54.840 0.098 0.000 0.813 24 L CB 0.507 42.576 42.059 0.017 0.000 1.157 24 L HN 0.239 nan 8.230 nan 0.000 0.436 25 Q N 5.120 124.957 119.800 0.061 0.000 2.340 25 Q HA 0.470 4.809 4.340 -0.001 0.000 0.259 25 Q C -1.175 174.776 176.000 -0.081 0.000 0.964 25 Q CA -0.376 55.433 55.803 0.011 0.000 0.900 25 Q CB 1.946 30.691 28.738 0.011 0.000 1.228 25 Q HN 0.499 nan 8.270 nan 0.000 0.449 26 V N 3.039 122.881 119.914 -0.120 0.000 2.531 26 V HA 0.447 4.566 4.120 -0.001 0.000 0.301 26 V C -0.354 175.586 176.094 -0.257 0.000 1.034 26 V CA -0.817 61.307 62.300 -0.293 0.000 0.865 26 V CB 2.059 33.628 31.823 -0.425 0.000 0.995 26 V HN 0.587 nan 8.190 nan 0.000 0.424 27 K N 3.496 123.684 120.400 -0.353 0.000 2.259 27 K HA 0.681 5.000 4.320 -0.001 0.000 0.249 27 K C -1.661 174.657 176.600 -0.469 0.000 0.942 27 K CA -0.592 55.535 56.287 -0.266 0.000 0.816 27 K CB 2.177 34.583 32.500 -0.157 0.000 1.155 27 K HN 0.606 nan 8.250 nan 0.000 0.428 28 Y N 1.236 121.457 120.300 -0.131 0.000 2.787 28 Y HA 0.277 4.826 4.550 -0.001 0.000 0.352 28 Y C 0.895 176.721 175.900 -0.122 0.000 1.027 28 Y CA -0.172 57.843 58.100 -0.142 0.000 1.219 28 Y CB 1.053 39.415 38.460 -0.163 0.000 1.110 28 Y HN 0.976 nan 8.280 nan 0.000 0.614 29 G N 1.413 110.200 108.800 -0.021 0.000 2.591 29 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.298 29 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.298 29 G C 1.417 176.303 174.900 -0.024 0.000 1.195 29 G CA 0.240 45.322 45.100 -0.030 0.000 0.989 29 G HN 0.888 nan 8.290 nan 0.000 0.551 30 G N 0.789 109.576 108.800 -0.022 0.000 2.484 30 G HA2 0.478 4.438 3.960 -0.001 0.000 0.218 30 G HA3 0.478 4.438 3.960 -0.001 0.000 0.218 30 G C 1.031 175.925 174.900 -0.011 0.000 1.130 30 G CA 1.989 47.076 45.100 -0.021 0.000 0.784 30 G HN 1.887 nan 8.290 nan 0.000 0.543 31 A N 0.068 122.890 122.820 0.003 0.000 2.287 31 A HA 0.656 4.975 4.320 -0.001 0.000 0.273 31 A C 0.076 177.690 177.584 0.050 0.000 1.091 31 A CA -0.086 51.958 52.037 0.012 0.000 0.817 31 A CB 0.451 19.440 19.000 -0.018 0.000 1.069 31 A HN 0.522 nan 8.150 nan 0.000 0.492 32 E N -0.587 119.641 120.200 0.046 0.000 2.363 32 E HA 0.421 4.770 4.350 -0.001 0.000 0.281 32 E C -1.779 174.868 176.600 0.077 0.000 0.953 32 E CA -0.904 55.533 56.400 0.061 0.000 0.778 32 E CB 1.332 31.041 29.700 0.015 0.000 1.220 32 E HN 0.253 nan 8.360 nan 0.000 0.431 33 V N 3.817 123.800 119.914 0.115 0.000 2.242 33 V HA 0.014 4.134 4.120 -0.001 0.000 0.242 33 V C 0.100 176.263 176.094 0.115 0.000 1.240 33 V CA 0.631 63.022 62.300 0.151 0.000 1.211 33 V CB -0.852 31.123 31.823 0.253 0.000 1.338 33 V HN 0.741 nan 8.190 nan 0.000 0.499 34 D N 1.574 122.027 120.400 0.088 0.000 2.340 34 D HA 0.053 4.692 4.640 -0.001 0.000 0.220 34 D C 0.318 176.668 176.300 0.083 0.000 1.039 34 D CA 0.076 54.119 54.000 0.072 0.000 0.866 34 D CB 0.316 41.146 40.800 0.049 0.000 0.913 34 D HN 0.651 nan 8.370 nan 0.000 0.523 35 E N -0.411 119.851 120.200 0.103 0.000 2.356 35 E HA 0.353 4.702 4.350 -0.001 0.000 0.275 35 E C -1.374 175.304 176.600 0.129 0.000 0.904 35 E CA -1.212 55.249 56.400 0.102 0.000 0.757 35 E CB 2.241 31.993 29.700 0.085 0.000 1.232 35 E HN -0.042 nan 8.360 nan 0.000 0.442 36 L N 2.078 123.376 121.223 0.126 0.000 2.500 36 L HA 0.334 4.674 4.340 -0.001 0.000 0.272 36 L C 0.959 177.888 176.870 0.098 0.000 1.149 36 L CA 1.545 56.465 54.840 0.134 0.000 0.897 36 L CB -0.232 41.914 42.059 0.145 0.000 1.178 36 L HN 0.859 nan 8.230 nan 0.000 0.473 37 G N 2.861 111.726 108.800 0.108 0.000 2.141 37 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.231 37 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.231 37 G C 0.472 175.445 174.900 0.123 0.000 0.984 37 G CA 0.192 45.343 45.100 0.085 0.000 0.660 37 G HN 0.715 nan 8.290 nan 0.000 0.525 38 K N 0.550 121.044 120.400 0.157 0.000 2.524 38 K HA 0.321 4.641 4.320 -0.001 0.000 0.279 38 K C 0.739 177.447 176.600 0.180 0.000 0.993 38 K CA -0.093 56.283 56.287 0.148 0.000 1.030 38 K CB 0.374 32.963 32.500 0.148 0.000 0.891 38 K HN 0.065 nan 8.250 nan 0.000 0.488 39 V N 6.752 126.741 119.914 0.126 0.000 2.461 39 V HA 0.268 4.388 4.120 -0.001 0.000 0.275 39 V C 0.296 176.439 176.094 0.082 0.000 1.047 39 V CA -0.244 62.129 62.300 0.121 0.000 0.955 39 V CB 0.518 32.391 31.823 0.083 0.000 0.988 39 V HN 0.637 nan 8.190 nan 0.000 0.471 40 L N 3.610 124.878 121.223 0.075 0.000 2.341 40 L HA 0.692 5.031 4.340 -0.001 0.000 0.254 40 L C 0.123 176.949 176.870 -0.074 0.000 1.040 40 L CA -0.754 54.054 54.840 -0.054 0.000 0.837 40 L CB 2.833 44.760 42.059 -0.221 0.000 1.425 40 L HN 0.674 nan 8.230 nan 0.000 0.414 41 T N -3.634 110.833 114.554 -0.145 0.000 2.902 41 T HA 0.382 4.731 4.350 -0.001 0.000 0.283 41 T C -2.264 172.295 174.700 -0.235 0.000 1.009 41 T CA -1.968 60.044 62.100 -0.148 0.000 1.051 41 T CB 1.910 70.699 68.868 -0.132 0.000 0.999 41 T HN 0.244 nan 8.240 nan 0.000 0.474 42 P HA -0.123 nan 4.420 nan 0.000 0.216 42 P C 1.610 178.709 177.300 -0.336 0.000 1.153 42 P CA 1.333 64.281 63.100 -0.253 0.000 0.858 42 P CB -0.228 31.358 31.700 -0.189 0.000 0.789 43 T N -0.542 113.832 114.554 -0.300 0.000 2.720 43 T HA -0.232 4.117 4.350 -0.001 0.000 0.268 43 T C 1.780 176.228 174.700 -0.419 0.000 1.037 43 T CA 1.377 63.242 62.100 -0.391 0.000 1.144 43 T CB -0.787 67.941 68.868 -0.234 0.000 0.864 43 T HN 0.353 nan 8.240 nan 0.000 0.444 44 Q N 0.606 120.194 119.800 -0.353 0.000 2.135 44 Q HA -0.063 4.276 4.340 -0.001 0.000 0.204 44 Q C 2.106 177.800 176.000 -0.510 0.000 0.981 44 Q CA 1.381 56.964 55.803 -0.367 0.000 0.856 44 Q CB -0.298 28.241 28.738 -0.332 0.000 0.902 44 Q HN 0.600 nan 8.270 nan 0.000 0.425 45 V N -1.399 118.148 119.914 -0.611 0.000 3.099 45 V HA 0.118 4.238 4.120 -0.001 0.000 0.356 45 V C 1.439 177.365 176.094 -0.280 0.000 1.364 45 V CA -0.124 61.756 62.300 -0.699 0.000 1.229 45 V CB -0.310 30.906 31.823 -1.011 0.000 1.227 45 V HN 0.242 nan 8.190 nan 0.000 0.493 46 K N 0.475 120.640 120.400 -0.391 0.000 2.209 46 K HA -0.017 4.302 4.320 -0.001 0.000 0.204 46 K C 0.425 177.034 176.600 0.014 0.000 1.048 46 K CA 1.090 57.151 56.287 -0.377 0.000 0.940 46 K CB -0.153 31.675 32.500 -1.120 0.000 0.729 46 K HN 0.555 nan 8.250 nan 0.000 0.451 47 N N 1.911 120.604 118.700 -0.012 0.000 2.417 47 N HA 0.138 4.878 4.740 -0.001 0.000 0.300 47 N C -0.701 174.639 175.510 -0.283 0.000 1.102 47 N CA -0.604 52.407 53.050 -0.065 0.000 0.886 47 N CB 1.510 39.941 38.487 -0.093 0.000 1.203 47 N HN 0.182 nan 8.380 nan 0.000 0.496 48 R N 0.533 120.527 120.500 -0.844 0.000 2.817 48 R HA 0.159 4.498 4.340 -0.001 0.000 0.264 48 R C -2.222 173.800 176.300 -0.462 0.000 1.009 48 R CA -0.880 54.482 56.100 -1.230 0.000 1.133 48 R CB -1.045 28.610 30.300 -1.075 0.000 1.013 48 R HN 0.282 nan 8.270 nan 0.000 0.453 49 P HA -0.054 nan 4.420 nan 0.000 0.265 49 P C 0.377 177.451 177.300 -0.376 0.000 1.187 49 P CA 0.211 62.938 63.100 -0.622 0.000 0.766 49 P CB 0.636 31.862 31.700 -0.790 0.000 0.820 50 T N -2.116 112.243 114.554 -0.324 0.000 3.057 50 T HA 0.156 4.505 4.350 -0.001 0.000 0.254 50 T C 0.481 175.066 174.700 -0.191 0.000 1.094 50 T CA 0.200 62.181 62.100 -0.198 0.000 1.088 50 T CB -0.259 68.525 68.868 -0.139 0.000 0.934 50 T HN 0.565 nan 8.240 nan 0.000 0.497 51 S N 1.012 116.560 115.700 -0.253 0.000 2.548 51 S HA 0.633 5.103 4.470 -0.001 0.000 0.278 51 S C -1.037 173.416 174.600 -0.246 0.000 1.150 51 S CA -1.319 56.762 58.200 -0.199 0.000 0.907 51 S CB 1.181 64.294 63.200 -0.145 0.000 1.108 51 S HN 0.706 nan 8.310 nan 0.000 0.459 52 I N -0.642 119.822 120.570 -0.178 0.000 2.689 52 I HA 0.960 5.129 4.170 -0.001 0.000 0.299 52 I C -0.659 175.446 176.117 -0.020 0.000 1.059 52 I CA -0.474 60.739 61.300 -0.144 0.000 1.055 52 I CB 2.209 40.101 38.000 -0.180 0.000 1.243 52 I HN 0.772 nan 8.210 nan 0.000 0.425 53 T N 3.735 118.322 114.554 0.055 0.000 2.830 53 T HA 0.644 4.993 4.350 -0.001 0.000 0.322 53 T C -2.306 172.524 174.700 0.216 0.000 1.501 53 T CA -0.511 61.607 62.100 0.029 0.000 1.036 53 T CB 1.249 70.043 68.868 -0.125 0.000 1.379 53 T HN 0.927 nan 8.240 nan 0.000 0.493 54 W N 1.290 122.499 121.300 -0.152 0.000 3.074 54 W HA 0.728 5.387 4.660 -0.001 0.000 0.332 54 W C -1.360 175.037 176.519 -0.205 0.000 1.253 54 W CA -0.928 56.331 57.345 -0.144 0.000 1.180 54 W CB 0.358 29.747 29.460 -0.119 0.000 1.445 54 W HN 0.364 nan 8.180 nan 0.000 0.573 55 D N 1.146 121.468 120.400 -0.131 0.000 2.417 55 D HA 0.385 5.024 4.640 -0.001 0.000 0.250 55 D C 1.167 177.133 176.300 -0.557 0.000 1.166 55 D CA 1.982 55.775 54.000 -0.345 0.000 0.881 55 D CB 1.114 41.742 40.800 -0.286 0.000 1.164 55 D HN 1.043 nan 8.370 nan 0.000 0.467 56 G N 1.755 110.311 108.800 -0.406 0.000 2.175 56 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.244 56 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.244 56 G C 0.348 175.099 174.900 -0.248 0.000 0.982 56 G CA 0.075 45.019 45.100 -0.262 0.000 0.641 56 G HN 0.540 nan 8.290 nan 0.000 0.527 57 L N 1.524 122.342 121.223 -0.675 0.000 2.601 57 L HA 0.499 4.839 4.340 -0.001 0.000 0.277 57 L C -0.065 176.638 176.870 -0.278 0.000 1.219 57 L CA 0.088 54.393 54.840 -0.892 0.000 0.915 57 L CB 0.722 41.918 42.059 -1.439 0.000 1.160 57 L HN 0.185 nan 8.230 nan 0.000 0.494 58 D N 6.476 126.917 120.400 0.067 0.000 2.349 58 D HA 0.368 5.007 4.640 -0.001 0.000 0.232 58 D C -2.074 174.309 176.300 0.139 0.000 1.071 58 D CA -2.056 52.006 54.000 0.103 0.000 0.832 58 D CB 2.065 42.962 40.800 0.161 0.000 1.086 58 D HN 0.388 nan 8.370 nan 0.000 0.504 59 P HA 0.093 nan 4.420 nan 0.000 0.230 59 P C 1.098 178.432 177.300 0.056 0.000 1.158 59 P CA 0.424 63.548 63.100 0.039 0.000 0.769 59 P CB 0.432 32.122 31.700 -0.017 0.000 0.807 60 G N -0.852 107.974 108.800 0.043 0.000 2.744 60 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.211 60 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.211 60 G C 0.605 175.511 174.900 0.010 0.000 1.146 60 G CA 0.021 45.135 45.100 0.023 0.000 0.787 60 G HN 0.243 nan 8.290 nan 0.000 0.534 61 K N -0.111 120.292 120.400 0.005 0.000 2.098 61 K HA 0.561 4.880 4.320 -0.001 0.000 0.244 61 K C -0.683 175.794 176.600 -0.205 0.000 1.014 61 K CA -0.421 55.781 56.287 -0.142 0.000 0.917 61 K CB 1.414 33.739 32.500 -0.291 0.000 1.072 61 K HN -0.003 nan 8.250 nan 0.000 0.477 62 L N 1.870 122.911 121.223 -0.304 0.000 2.317 62 L HA 0.448 4.787 4.340 -0.001 0.000 0.281 62 L C -0.929 175.711 176.870 -0.383 0.000 1.024 62 L CA -0.886 53.835 54.840 -0.199 0.000 0.810 62 L CB 0.461 42.479 42.059 -0.067 0.000 1.240 62 L HN 0.470 nan 8.230 nan 0.000 0.427 63 Y N 0.016 120.404 120.300 0.146 0.000 2.562 63 Y HA 0.491 5.040 4.550 -0.001 0.000 0.343 63 Y C 0.316 176.305 175.900 0.149 0.000 1.025 63 Y CA -0.802 57.398 58.100 0.168 0.000 1.082 63 Y CB 2.373 40.956 38.460 0.205 0.000 1.264 63 Y HN 0.385 nan 8.280 nan 0.000 0.478 64 T N 3.401 118.174 114.554 0.365 0.000 2.829 64 T HA 0.515 4.865 4.350 -0.001 0.000 0.282 64 T C -1.477 173.414 174.700 0.318 0.000 0.990 64 T CA -0.436 61.850 62.100 0.310 0.000 1.028 64 T CB 0.702 69.775 68.868 0.340 0.000 0.951 64 T HN 0.367 nan 8.240 nan 0.000 0.460 65 L N 5.119 126.465 121.223 0.205 0.000 2.356 65 L HA 0.804 5.144 4.340 -0.001 0.000 0.277 65 L C -1.340 175.638 176.870 0.180 0.000 0.996 65 L CA -0.524 54.437 54.840 0.202 0.000 0.822 65 L CB 1.544 43.700 42.059 0.162 0.000 1.256 65 L HN 0.444 nan 8.230 nan 0.000 0.413 66 V N 5.292 125.382 119.914 0.293 0.000 2.789 66 V HA 0.577 4.696 4.120 -0.001 0.000 0.311 66 V C -1.151 175.028 176.094 0.142 0.000 1.073 66 V CA -0.652 61.768 62.300 0.200 0.000 0.921 66 V CB 1.970 33.944 31.823 0.253 0.000 1.009 66 V HN 0.691 nan 8.190 nan 0.000 0.426 67 L N 3.447 124.657 121.223 -0.022 0.000 2.372 67 L HA 0.853 5.192 4.340 -0.001 0.000 0.273 67 L C -0.421 176.429 176.870 -0.032 0.000 0.989 67 L CA 0.464 55.086 54.840 -0.365 0.000 0.841 67 L CB 1.709 43.205 42.059 -0.939 0.000 1.225 67 L HN 0.796 nan 8.230 nan 0.000 0.414 68 T N 2.291 116.853 114.554 0.012 0.000 2.907 68 T HA 0.478 4.827 4.350 -0.001 0.000 0.292 68 T C -1.637 173.126 174.700 0.105 0.000 1.043 68 T CA -0.450 61.753 62.100 0.172 0.000 1.003 68 T CB 1.311 70.321 68.868 0.238 0.000 1.084 68 T HN 0.665 nan 8.240 nan 0.000 0.483 69 D N 3.540 124.053 120.400 0.189 0.000 2.460 69 D HA 0.399 5.039 4.640 -0.001 0.000 0.232 69 D C -1.458 174.881 176.300 0.065 0.000 1.079 69 D CA -2.386 51.609 54.000 -0.008 0.000 0.864 69 D CB 1.912 42.739 40.800 0.045 0.000 1.048 69 D HN 0.201 nan 8.370 nan 0.000 0.523 70 P HA -0.013 nan 4.420 nan 0.000 0.223 70 P C -0.298 176.976 177.300 -0.044 0.000 1.151 70 P CA 0.496 63.596 63.100 -0.000 0.000 0.787 70 P CB 0.464 32.141 31.700 -0.039 0.000 0.788 71 D N 0.764 121.077 120.400 -0.144 0.000 2.943 71 D HA 0.349 4.989 4.640 -0.001 0.000 0.249 71 D C 0.023 176.156 176.300 -0.278 0.000 1.231 71 D CA 0.023 53.856 54.000 -0.279 0.000 0.979 71 D CB 0.096 40.617 40.800 -0.466 0.000 1.053 71 D HN 0.091 nan 8.370 nan 0.000 0.504 72 A N 2.040 124.850 122.820 -0.016 0.000 2.311 72 A HA 0.495 4.814 4.320 -0.001 0.000 0.306 72 A C -1.950 175.732 177.584 0.163 0.000 1.189 72 A CA -1.288 50.850 52.037 0.168 0.000 0.791 72 A CB 1.836 21.060 19.000 0.373 0.000 1.172 72 A HN -0.047 nan 8.150 nan 0.000 0.481 73 P HA 0.060 nan 4.420 nan 0.000 0.255 73 P C 0.119 177.421 177.300 0.004 0.000 1.248 73 P CA 0.641 63.842 63.100 0.168 0.000 0.807 73 P CB 0.320 32.150 31.700 0.218 0.000 1.150 74 S N -2.044 113.555 115.700 -0.168 0.000 2.570 74 S HA 0.425 4.894 4.470 -0.001 0.000 0.270 74 S C 0.793 175.219 174.600 -0.290 0.000 1.149 74 S CA -0.847 57.174 58.200 -0.298 0.000 0.837 74 S CB 2.122 65.259 63.200 -0.104 0.000 1.124 74 S HN -0.159 nan 8.310 nan 0.000 0.465 75 R N 1.179 121.497 120.500 -0.303 0.000 2.081 75 R HA -0.023 4.317 4.340 -0.001 0.000 0.235 75 R C 1.869 178.092 176.300 -0.129 0.000 1.131 75 R CA 1.777 57.755 56.100 -0.203 0.000 0.960 75 R CB -0.368 29.837 30.300 -0.160 0.000 0.856 75 R HN 0.757 nan 8.270 nan 0.000 0.436 76 K N -0.544 119.794 120.400 -0.103 0.000 2.032 76 K HA -0.163 4.156 4.320 -0.001 0.000 0.209 76 K C 0.247 176.800 176.600 -0.078 0.000 1.048 76 K CA 1.449 57.692 56.287 -0.074 0.000 0.927 76 K CB -0.049 32.418 32.500 -0.055 0.000 0.712 76 K HN 0.112 nan 8.250 nan 0.000 0.441 77 D N -0.393 119.952 120.400 -0.091 0.000 2.443 77 D HA 0.106 4.745 4.640 -0.001 0.000 0.281 77 D C -2.526 173.699 176.300 -0.125 0.000 1.210 77 D CA -2.156 51.786 54.000 -0.096 0.000 0.875 77 D CB 1.007 41.755 40.800 -0.086 0.000 1.125 77 D HN -0.071 nan 8.370 nan 0.000 0.503 78 P HA 0.040 nan 4.420 nan 0.000 0.228 78 P C 0.864 178.084 177.300 -0.132 0.000 1.748 78 P CA -0.109 62.926 63.100 -0.109 0.000 0.909 78 P CB -0.241 31.410 31.700 -0.081 0.000 1.882 79 K N 0.004 120.252 120.400 -0.253 0.000 2.113 79 K HA -0.187 4.133 4.320 -0.001 0.000 0.208 79 K C 0.310 176.687 176.600 -0.373 0.000 1.047 79 K CA 1.507 57.570 56.287 -0.374 0.000 0.928 79 K CB -0.765 31.395 32.500 -0.566 0.000 0.716 79 K HN 0.188 nan 8.250 nan 0.000 0.446 80 Y N 1.469 121.809 120.300 0.066 0.000 2.571 80 Y HA 0.279 4.828 4.550 -0.001 0.000 0.275 80 Y C 0.295 176.268 175.900 0.123 0.000 1.179 80 Y CA -1.117 57.044 58.100 0.103 0.000 1.242 80 Y CB -0.264 38.292 38.460 0.160 0.000 1.126 80 Y HN 0.009 nan 8.280 nan 0.000 0.524 81 R N 2.352 122.950 120.500 0.164 0.000 2.481 81 R HA -0.071 4.268 4.340 -0.001 0.000 0.291 81 R C -0.609 175.796 176.300 0.176 0.000 0.934 81 R CA 0.666 56.854 56.100 0.146 0.000 1.116 81 R CB 0.254 30.591 30.300 0.062 0.000 0.895 81 R HN 0.376 nan 8.270 nan 0.000 0.410 82 E N 3.384 123.719 120.200 0.225 0.000 2.212 82 E HA 0.122 4.471 4.350 -0.001 0.000 0.270 82 E C -1.437 175.380 176.600 0.360 0.000 0.956 82 E CA -0.654 55.915 56.400 0.280 0.000 0.825 82 E CB 1.198 31.081 29.700 0.304 0.000 1.167 82 E HN 0.555 nan 8.360 nan 0.000 0.400 83 W N 5.434 126.850 121.300 0.193 0.000 2.317 83 W HA 0.110 4.770 4.660 -0.001 0.000 0.327 83 W C -0.254 176.320 176.519 0.092 0.000 1.036 83 W CA -0.501 56.922 57.345 0.130 0.000 1.419 83 W CB 0.451 29.966 29.460 0.092 0.000 1.253 83 W HN 0.523 nan 8.180 nan 0.000 0.392 84 H N 3.060 122.030 119.070 -0.167 0.000 2.580 84 H HA 0.187 4.743 4.556 -0.001 0.000 0.322 84 H C 0.214 175.452 175.328 -0.150 0.000 1.082 84 H CA 0.112 56.022 56.048 -0.231 0.000 1.383 84 H CB 0.920 30.120 29.762 -0.936 0.000 1.450 84 H HN 0.593 nan 8.280 nan 0.000 0.505 85 H N 2.290 121.360 119.070 -0.000 0.000 2.520 85 H HA 0.068 4.623 4.556 -0.001 0.000 0.279 85 H C -0.486 174.863 175.328 0.035 0.000 0.990 85 H CA 0.529 56.600 56.048 0.038 0.000 1.288 85 H CB 0.639 30.389 29.762 -0.020 0.000 1.446 85 H HN 0.379 nan 8.280 nan 0.000 0.538 86 F N 0.709 120.641 119.950 -0.029 0.000 2.654 86 F HA 0.389 4.916 4.527 -0.001 0.000 0.314 86 F C -1.969 173.864 175.800 0.055 0.000 1.116 86 F CA -1.376 56.669 58.000 0.075 0.000 1.017 86 F CB 1.509 40.672 39.000 0.272 0.000 1.285 86 F HN -0.160 nan 8.300 nan 0.000 0.448 87 L N 6.568 127.673 121.223 -0.197 0.000 2.661 87 L HA 0.762 5.101 4.340 -0.001 0.000 0.263 87 L C -2.066 174.627 176.870 -0.295 0.000 0.956 87 L CA -0.298 54.398 54.840 -0.240 0.000 0.918 87 L CB 1.668 43.600 42.059 -0.211 0.000 1.280 87 L HN 0.327 nan 8.230 nan 0.000 0.416 88 V N 4.924 124.669 119.914 -0.282 0.000 2.709 88 V HA 0.821 4.940 4.120 -0.001 0.000 0.308 88 V C -0.368 175.704 176.094 -0.037 0.000 1.062 88 V CA -0.469 61.713 62.300 -0.197 0.000 0.901 88 V CB 2.158 33.801 31.823 -0.300 0.000 1.003 88 V HN 0.637 nan 8.190 nan 0.000 0.425 89 V N 1.115 121.033 119.914 0.007 0.000 2.960 89 V HA 0.718 4.838 4.120 -0.001 0.000 0.315 89 V C 0.202 176.321 176.094 0.042 0.000 1.087 89 V CA -0.900 61.430 62.300 0.050 0.000 0.982 89 V CB 1.760 33.602 31.823 0.032 0.000 1.039 89 V HN 0.849 nan 8.190 nan 0.000 0.437 90 N N 0.115 118.846 118.700 0.052 0.000 2.747 90 N HA -0.186 4.553 4.740 -0.001 0.000 0.249 90 N C -0.218 175.337 175.510 0.076 0.000 1.107 90 N CA 1.420 54.496 53.050 0.043 0.000 0.707 90 N CB -1.106 37.392 38.487 0.017 0.000 1.054 90 N HN 1.106 nan 8.380 nan 0.000 0.555 91 M N 0.298 119.975 119.600 0.128 0.000 2.238 91 M HA 0.089 4.568 4.480 -0.001 0.000 0.347 91 M C 0.082 176.497 176.300 0.191 0.000 1.173 91 M CA 0.304 55.697 55.300 0.154 0.000 1.147 91 M CB 0.620 33.331 32.600 0.185 0.000 1.547 91 M HN -0.064 nan 8.290 nan 0.000 0.455 92 K N 4.490 124.982 120.400 0.154 0.000 2.284 92 K HA 0.344 4.663 4.320 -0.001 0.000 0.287 92 K C 0.697 177.419 176.600 0.202 0.000 1.081 92 K CA 0.570 56.948 56.287 0.152 0.000 0.910 92 K CB 0.505 33.058 32.500 0.088 0.000 1.088 92 K HN 1.031 nan 8.250 nan 0.000 0.478 93 G N 3.956 112.950 108.800 0.323 0.000 2.629 93 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.313 93 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.313 93 G C 0.217 175.258 174.900 0.236 0.000 1.217 93 G CA 0.566 45.848 45.100 0.302 0.000 0.994 93 G HN 0.789 nan 8.290 nan 0.000 0.549 94 N N 1.640 120.362 118.700 0.037 0.000 2.458 94 N HA 0.189 4.929 4.740 -0.001 0.000 0.274 94 N C -0.276 175.271 175.510 0.061 0.000 1.242 94 N CA -0.096 52.999 53.050 0.075 0.000 0.904 94 N CB -0.259 38.184 38.487 -0.074 0.000 1.206 94 N HN 0.414 nan 8.380 nan 0.000 0.510 95 N N 0.888 119.638 118.700 0.084 0.000 2.415 95 N HA 0.254 4.993 4.740 -0.001 0.000 0.250 95 N C -0.351 175.213 175.510 0.090 0.000 1.127 95 N CA -0.276 52.812 53.050 0.064 0.000 0.945 95 N CB 0.764 39.289 38.487 0.063 0.000 1.196 95 N HN 0.296 nan 8.380 nan 0.000 0.499 96 I N 1.659 122.273 120.570 0.073 0.000 2.598 96 I HA -0.088 4.082 4.170 -0.001 0.000 0.284 96 I C 0.838 177.041 176.117 0.144 0.000 1.140 96 I CA 0.408 61.778 61.300 0.117 0.000 1.420 96 I CB 0.352 38.395 38.000 0.071 0.000 1.387 96 I HN 0.600 nan 8.210 nan 0.000 0.553 97 S N 1.691 117.522 115.700 0.218 0.000 2.691 97 S HA -0.196 4.273 4.470 -0.001 0.000 0.262 97 S C 0.659 175.335 174.600 0.127 0.000 1.284 97 S CA 1.115 59.443 58.200 0.213 0.000 1.372 97 S CB -1.414 61.904 63.200 0.198 0.000 1.693 97 S HN 0.913 nan 8.310 nan 0.000 0.647 98 S N 1.341 117.102 115.700 0.101 0.000 2.617 98 S HA 0.659 5.128 4.470 -0.001 0.000 0.259 98 S C 1.112 175.757 174.600 0.075 0.000 1.301 98 S CA 0.597 58.845 58.200 0.079 0.000 0.984 98 S CB 0.932 64.176 63.200 0.073 0.000 0.954 98 S HN 2.200 nan 8.310 nan 0.000 0.572 99 G N -0.126 108.711 108.800 0.061 0.000 2.568 99 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.222 99 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.222 99 G C -0.442 174.482 174.900 0.040 0.000 1.321 99 G CA -0.292 44.838 45.100 0.051 0.000 0.893 99 G HN 1.243 nan 8.290 nan 0.000 0.569 100 T N 0.867 115.437 114.554 0.027 0.000 2.756 100 T HA 0.509 4.858 4.350 -0.001 0.000 0.290 100 T C 0.389 175.096 174.700 0.012 0.000 0.985 100 T CA -0.172 61.942 62.100 0.023 0.000 0.955 100 T CB 1.480 70.357 68.868 0.015 0.000 0.930 100 T HN 0.953 nan 8.240 nan 0.000 0.451 101 V N 6.367 126.300 119.914 0.032 0.000 2.370 101 V HA 0.125 4.244 4.120 -0.001 0.000 0.257 101 V C 1.450 177.567 176.094 0.039 0.000 1.064 101 V CA 0.058 62.378 62.300 0.033 0.000 0.975 101 V CB -0.149 31.753 31.823 0.130 0.000 1.067 101 V HN 0.886 nan 8.190 nan 0.000 0.485 102 L N 2.726 123.954 121.223 0.009 0.000 2.095 102 L HA 0.065 4.404 4.340 -0.001 0.000 0.204 102 L C 0.880 177.774 176.870 0.040 0.000 1.080 102 L CA 1.106 55.961 54.840 0.025 0.000 0.759 102 L CB 0.078 42.147 42.059 0.017 0.000 0.914 102 L HN 0.586 nan 8.230 nan 0.000 0.439 103 S N -0.386 115.339 115.700 0.042 0.000 2.789 103 S HA 0.199 4.668 4.470 -0.001 0.000 0.286 103 S C -0.700 174.015 174.600 0.193 0.000 1.153 103 S CA -0.803 57.430 58.200 0.054 0.000 1.084 103 S CB 1.627 64.820 63.200 -0.012 0.000 1.036 103 S HN 0.064 nan 8.310 nan 0.000 0.484 104 D N 1.254 121.780 120.400 0.210 0.000 2.378 104 D HA 0.015 4.655 4.640 -0.001 0.000 0.238 104 D C -0.340 176.168 176.300 0.346 0.000 1.180 104 D CA 0.075 54.276 54.000 0.335 0.000 0.895 104 D CB 0.344 41.267 40.800 0.205 0.000 1.192 104 D HN 0.465 nan 8.370 nan 0.000 0.438 105 Y N 1.615 121.966 120.300 0.086 0.000 2.465 105 Y HA 0.301 4.850 4.550 -0.001 0.000 0.331 105 Y C -0.542 175.356 175.900 -0.004 0.000 1.102 105 Y CA 0.021 58.001 58.100 -0.200 0.000 1.358 105 Y CB 0.437 38.533 38.460 -0.607 0.000 1.213 105 Y HN 0.001 nan 8.280 nan 0.000 0.525 106 V N 7.115 126.729 119.914 -0.500 0.000 2.540 106 V HA 0.513 4.633 4.120 -0.001 0.000 0.302 106 V C 0.661 176.418 176.094 -0.561 0.000 1.035 106 V CA -0.441 61.680 62.300 -0.298 0.000 0.873 106 V CB 1.328 33.136 31.823 -0.026 0.000 0.992 106 V HN 1.039 nan 8.190 nan 0.000 0.428 107 G N 2.816 111.419 108.800 -0.328 0.000 2.525 107 G HA2 0.274 4.234 3.960 -0.001 0.000 0.276 107 G HA3 0.274 4.234 3.960 -0.001 0.000 0.276 107 G C 0.180 175.002 174.900 -0.130 0.000 1.388 107 G CA -0.340 44.630 45.100 -0.216 0.000 1.050 107 G HN 0.649 nan 8.290 nan 0.000 0.520 108 S N -1.005 114.515 115.700 -0.299 0.000 2.531 108 S HA 0.462 4.932 4.470 -0.001 0.000 0.279 108 S C 0.690 175.184 174.600 -0.177 0.000 1.305 108 S CA 0.380 58.309 58.200 -0.451 0.000 1.058 108 S CB 1.165 63.917 63.200 -0.747 0.000 0.899 108 S HN 1.049 nan 8.310 nan 0.000 0.493 109 G N 3.882 112.628 108.800 -0.091 0.000 4.849 109 G HA2 0.329 4.289 3.960 -0.001 0.000 0.247 109 G HA3 0.329 4.289 3.960 -0.001 0.000 0.247 109 G C -3.064 171.802 174.900 -0.056 0.000 1.128 109 G CA -0.898 44.128 45.100 -0.123 0.000 0.864 109 G HN 0.454 nan 8.290 nan 0.000 0.567 110 P HA 0.248 nan 4.420 nan 0.000 0.270 110 P C -2.691 174.663 177.300 0.091 0.000 1.242 110 P CA -1.458 61.468 63.100 -0.290 0.000 0.768 110 P CB 1.046 32.384 31.700 -0.603 0.000 0.820 111 P HA -0.021 nan 4.420 nan 0.000 0.265 111 P C 0.227 177.655 177.300 0.214 0.000 1.187 111 P CA 0.194 63.473 63.100 0.298 0.000 0.766 111 P CB 0.344 32.177 31.700 0.222 0.000 0.820 112 K N 2.180 122.606 120.400 0.044 0.000 2.472 112 K HA 0.200 4.520 4.320 -0.001 0.000 0.280 112 K C 1.234 177.750 176.600 -0.141 0.000 1.028 112 K CA 1.048 57.129 56.287 -0.344 0.000 1.045 112 K CB -0.754 31.107 32.500 -1.065 0.000 0.902 112 K HN 0.779 nan 8.250 nan 0.000 0.478 113 G N 2.362 111.117 108.800 -0.074 0.000 2.175 113 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.244 113 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.244 113 G C 0.590 175.514 174.900 0.040 0.000 0.982 113 G CA 0.596 45.678 45.100 -0.029 0.000 0.641 113 G HN 0.756 nan 8.290 nan 0.000 0.527 114 T N -0.976 113.645 114.554 0.111 0.000 3.086 114 T HA 0.522 4.872 4.350 -0.001 0.000 0.250 114 T C 1.965 176.770 174.700 0.174 0.000 1.074 114 T CA 1.254 63.450 62.100 0.160 0.000 0.988 114 T CB 0.539 69.587 68.868 0.300 0.000 0.988 114 T HN 2.334 nan 8.240 nan 0.000 0.530 115 G N 1.824 110.718 108.800 0.156 0.000 2.645 115 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.239 115 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.239 115 G C -0.547 174.492 174.900 0.232 0.000 1.331 115 G CA -0.493 44.694 45.100 0.144 0.000 0.890 115 G HN 0.643 nan 8.290 nan 0.000 0.572 116 L N 1.578 122.903 121.223 0.171 0.000 2.418 116 L HA 0.289 4.629 4.340 -0.001 0.000 0.274 116 L C 1.042 178.031 176.870 0.199 0.000 1.135 116 L CA -0.208 54.743 54.840 0.184 0.000 0.870 116 L CB 0.208 42.331 42.059 0.107 0.000 1.154 116 L HN 0.507 nan 8.230 nan 0.000 0.462 117 H N 3.803 122.869 119.070 -0.006 0.000 2.472 117 H HA 0.359 4.915 4.556 -0.001 0.000 0.335 117 H C -0.313 174.796 175.328 -0.365 0.000 1.136 117 H CA -1.040 54.874 56.048 -0.223 0.000 1.264 117 H CB 1.429 30.962 29.762 -0.382 0.000 1.486 117 H HN 0.477 nan 8.280 nan 0.000 0.517 118 R N 2.297 122.604 120.500 -0.321 0.000 2.298 118 R HA 0.130 4.469 4.340 -0.001 0.000 0.310 118 R C -1.082 174.830 176.300 -0.647 0.000 1.068 118 R CA -0.184 55.706 56.100 -0.351 0.000 0.957 118 R CB 0.424 30.572 30.300 -0.253 0.000 1.003 118 R HN 0.497 nan 8.270 nan 0.000 0.454 119 Y N 2.053 122.084 120.300 -0.448 0.000 2.402 119 Y HA 0.237 4.787 4.550 -0.001 0.000 0.332 119 Y C -0.113 175.523 175.900 -0.440 0.000 0.960 119 Y CA -0.807 56.921 58.100 -0.620 0.000 1.228 119 Y CB 1.346 39.049 38.460 -1.263 0.000 1.120 119 Y HN 0.209 nan 8.280 nan 0.000 0.491 120 V N 3.314 123.131 119.914 -0.162 0.000 2.364 120 V HA 0.189 4.309 4.120 -0.001 0.000 0.272 120 V C -0.594 175.532 176.094 0.054 0.000 1.036 120 V CA -1.130 61.165 62.300 -0.008 0.000 0.880 120 V CB 0.184 32.018 31.823 0.017 0.000 0.991 120 V HN 0.658 nan 8.190 nan 0.000 0.460 121 W N 5.536 126.965 121.300 0.215 0.000 2.365 121 W HA 0.690 5.350 4.660 -0.001 0.000 0.316 121 W C -0.624 175.989 176.519 0.157 0.000 1.164 121 W CA -0.545 56.929 57.345 0.215 0.000 1.204 121 W CB 1.212 30.800 29.460 0.214 0.000 1.213 121 W HN 0.230 nan 8.180 nan 0.000 0.539 122 L N 4.195 125.635 121.223 0.361 0.000 2.431 122 L HA 0.549 4.889 4.340 -0.001 0.000 0.266 122 L C -0.718 176.121 176.870 -0.051 0.000 0.978 122 L CA -1.253 53.637 54.840 0.083 0.000 0.822 122 L CB 1.284 43.394 42.059 0.086 0.000 1.310 122 L HN 0.082 nan 8.230 nan 0.000 0.409 123 V N 3.224 122.922 119.914 -0.361 0.000 2.495 123 V HA 0.543 4.662 4.120 -0.001 0.000 0.298 123 V C -1.066 174.733 176.094 -0.492 0.000 1.031 123 V CA -0.684 61.378 62.300 -0.397 0.000 0.871 123 V CB 1.922 33.246 31.823 -0.832 0.000 0.988 123 V HN 0.535 nan 8.190 nan 0.000 0.432 124 Y N 1.474 121.823 120.300 0.081 0.000 2.446 124 Y HA 0.483 5.032 4.550 -0.001 0.000 0.345 124 Y C 0.247 176.323 175.900 0.294 0.000 0.984 124 Y CA -0.728 57.464 58.100 0.154 0.000 1.058 124 Y CB 1.759 40.312 38.460 0.156 0.000 1.220 124 Y HN 0.597 nan 8.280 nan 0.000 0.455 125 E N 3.001 123.439 120.200 0.396 0.000 2.227 125 E HA 0.231 4.581 4.350 -0.001 0.000 0.282 125 E C -0.995 175.652 176.600 0.079 0.000 1.015 125 E CA -0.429 56.107 56.400 0.227 0.000 0.823 125 E CB 0.854 30.716 29.700 0.270 0.000 1.081 125 E HN 0.696 nan 8.360 nan 0.000 0.396 126 Q N 2.230 121.996 119.800 -0.057 0.000 2.199 126 Q HA 0.146 4.485 4.340 -0.001 0.000 0.232 126 Q C 0.518 176.495 176.000 -0.038 0.000 0.969 126 Q CA -0.355 55.434 55.803 -0.024 0.000 0.925 126 Q CB 1.189 29.904 28.738 -0.038 0.000 1.198 126 Q HN 0.594 nan 8.270 nan 0.000 0.494 127 E N -0.387 119.803 120.200 -0.015 0.000 2.216 127 E HA 0.135 4.485 4.350 -0.001 0.000 0.192 127 E C 0.403 176.989 176.600 -0.025 0.000 0.973 127 E CA 0.375 56.766 56.400 -0.015 0.000 0.851 127 E CB 0.638 30.337 29.700 -0.001 0.000 0.804 127 E HN 0.657 nan 8.360 nan 0.000 0.477 128 G N 0.768 109.553 108.800 -0.025 0.000 2.561 128 G HA2 0.295 4.254 3.960 -0.001 0.000 0.310 128 G HA3 0.295 4.254 3.960 -0.001 0.000 0.310 128 G C -2.932 171.954 174.900 -0.025 0.000 1.292 128 G CA -1.048 44.037 45.100 -0.025 0.000 0.811 128 G HN -0.222 nan 8.290 nan 0.000 0.482 129 P HA 0.412 nan 4.420 nan 0.000 0.269 129 P C -0.548 176.734 177.300 -0.029 0.000 1.211 129 P CA 0.147 63.235 63.100 -0.021 0.000 0.781 129 P CB 0.506 32.198 31.700 -0.013 0.000 0.877 130 L N 1.150 122.344 121.223 -0.049 0.000 2.350 130 L HA 0.595 4.934 4.340 -0.001 0.000 0.260 130 L C 0.081 176.897 176.870 -0.090 0.000 1.015 130 L CA -0.754 54.034 54.840 -0.087 0.000 0.821 130 L CB 2.134 44.076 42.059 -0.195 0.000 1.370 130 L HN 0.194 nan 8.230 nan 0.000 0.416 131 K N 1.238 121.584 120.400 -0.090 0.000 2.656 131 K HA 0.547 4.866 4.320 -0.001 0.000 0.241 131 K C -1.674 174.899 176.600 -0.045 0.000 0.967 131 K CA -0.352 55.906 56.287 -0.048 0.000 0.946 131 K CB 1.011 33.509 32.500 -0.002 0.000 1.164 131 K HN 0.647 nan 8.250 nan 0.000 0.459 132 C N 2.030 121.276 119.300 -0.090 0.000 2.454 132 C HA 0.399 4.858 4.460 -0.001 0.000 0.336 132 C C 0.800 175.832 174.990 0.071 0.000 1.189 132 C CA -0.725 58.275 59.018 -0.030 0.000 1.877 132 C CB 1.234 28.870 27.740 -0.172 0.000 2.348 132 C HN 0.927 nan 8.230 nan 0.000 0.508 133 D N -0.771 119.717 120.400 0.147 0.000 2.395 133 D HA 0.065 4.704 4.640 -0.001 0.000 0.213 133 D C 0.053 176.411 176.300 0.097 0.000 1.110 133 D CA -0.002 54.056 54.000 0.097 0.000 0.835 133 D CB -0.223 40.625 40.800 0.079 0.000 0.965 133 D HN 0.509 nan 8.370 nan 0.000 0.505 134 E N 2.626 122.915 120.200 0.148 0.000 2.415 134 E HA 0.201 4.550 4.350 -0.001 0.000 0.262 134 E C -1.901 174.730 176.600 0.052 0.000 1.038 134 E CA -1.186 55.289 56.400 0.126 0.000 0.921 134 E CB 0.001 29.829 29.700 0.214 0.000 0.950 134 E HN 0.218 nan 8.360 nan 0.000 0.438 135 P HA -0.019 nan 4.420 nan 0.000 0.268 135 P C -0.424 176.870 177.300 -0.009 0.000 1.208 135 P CA 0.012 63.084 63.100 -0.048 0.000 0.777 135 P CB 0.546 32.142 31.700 -0.173 0.000 0.875 136 I N 2.631 123.200 120.570 -0.002 0.000 2.312 136 I HA 0.220 4.389 4.170 -0.001 0.000 0.291 136 I C 0.632 176.762 176.117 0.021 0.000 1.031 136 I CA -0.366 60.946 61.300 0.021 0.000 1.293 136 I CB -0.071 37.946 38.000 0.028 0.000 1.403 136 I HN 0.224 nan 8.210 nan 0.000 0.484 137 L N 6.032 127.272 121.223 0.028 0.000 2.317 137 L HA 0.436 4.776 4.340 -0.001 0.000 0.281 137 L C 0.728 177.620 176.870 0.036 0.000 1.024 137 L CA -0.479 54.374 54.840 0.021 0.000 0.810 137 L CB 1.754 43.806 42.059 -0.010 0.000 1.240 137 L HN 0.644 nan 8.230 nan 0.000 0.427 138 S N 0.695 116.419 115.700 0.039 0.000 2.707 138 S HA 0.199 4.668 4.470 -0.001 0.000 0.276 138 S C 0.651 175.279 174.600 0.047 0.000 1.179 138 S CA -0.644 57.589 58.200 0.055 0.000 0.992 138 S CB 1.094 64.326 63.200 0.054 0.000 1.030 138 S HN 0.715 nan 8.310 nan 0.000 0.554 139 N N 0.028 118.769 118.700 0.068 0.000 2.443 139 N HA -0.042 4.698 4.740 -0.001 0.000 0.184 139 N C 0.959 176.512 175.510 0.071 0.000 1.037 139 N CA 0.517 53.613 53.050 0.075 0.000 0.896 139 N CB -0.092 38.446 38.487 0.085 0.000 0.959 139 N HN 0.514 nan 8.380 nan 0.000 0.442 140 R N -0.135 120.401 120.500 0.060 0.000 2.515 140 R HA 0.165 4.505 4.340 -0.001 0.000 0.294 140 R C -0.367 175.961 176.300 0.047 0.000 1.021 140 R CA -0.106 56.025 56.100 0.053 0.000 1.081 140 R CB 0.629 30.957 30.300 0.047 0.000 1.263 140 R HN -0.031 nan 8.270 nan 0.000 0.557 141 S N -2.274 113.457 115.700 0.051 0.000 2.597 141 S HA 0.259 4.729 4.470 -0.001 0.000 0.274 141 S C 0.277 174.910 174.600 0.054 0.000 1.132 141 S CA -0.468 57.757 58.200 0.042 0.000 0.835 141 S CB 1.090 64.306 63.200 0.026 0.000 1.092 141 S HN 0.118 nan 8.310 nan 0.000 0.457 142 G N 0.669 109.502 108.800 0.056 0.000 2.985 142 G HA2 0.187 4.147 3.960 -0.001 0.000 0.209 142 G HA3 0.187 4.147 3.960 -0.001 0.000 0.209 142 G C -0.311 174.547 174.900 -0.070 0.000 1.165 142 G CA -0.136 45.022 45.100 0.098 0.000 0.776 142 G HN 0.725 nan 8.290 nan 0.000 0.541 143 D N 1.248 121.604 120.400 -0.072 0.000 2.493 143 D HA 0.104 4.743 4.640 -0.001 0.000 0.240 143 D C 0.685 176.931 176.300 -0.090 0.000 1.142 143 D CA 0.264 54.186 54.000 -0.130 0.000 0.872 143 D CB 0.058 40.822 40.800 -0.061 0.000 1.173 143 D HN 0.363 nan 8.370 nan 0.000 0.467 144 H N 1.100 120.096 119.070 -0.124 0.000 2.861 144 H HA -0.177 4.379 4.556 -0.001 0.000 0.289 144 H C 1.126 176.347 175.328 -0.179 0.000 1.176 144 H CA 0.417 56.404 56.048 -0.102 0.000 1.146 144 H CB -0.435 29.307 29.762 -0.032 0.000 1.330 144 H HN 0.415 nan 8.280 nan 0.000 0.379 145 R N 0.416 120.677 120.500 -0.399 0.000 2.090 145 R HA 0.102 4.441 4.340 -0.001 0.000 0.219 145 R C 1.678 177.573 176.300 -0.674 0.000 1.100 145 R CA 1.000 56.547 56.100 -0.920 0.000 0.991 145 R CB 0.107 29.174 30.300 -2.054 0.000 0.893 145 R HN 0.270 nan 8.270 nan 0.000 0.443 146 G N 1.004 109.502 108.800 -0.504 0.000 2.599 146 G HA2 0.161 4.120 3.960 -0.001 0.000 0.264 146 G HA3 0.161 4.120 3.960 -0.001 0.000 0.264 146 G C -0.129 174.818 174.900 0.078 0.000 1.200 146 G CA -0.367 44.657 45.100 -0.126 0.000 0.896 146 G HN 0.002 nan 8.290 nan 0.000 0.536 147 K N -1.486 119.028 120.400 0.189 0.000 3.035 147 K HA -0.209 4.110 4.320 -0.001 0.000 0.262 147 K C -0.163 176.539 176.600 0.169 0.000 1.024 147 K CA 0.563 56.953 56.287 0.172 0.000 0.748 147 K CB -1.536 31.051 32.500 0.144 0.000 1.247 147 K HN 0.437 nan 8.250 nan 0.000 0.482 148 F N 0.918 120.882 119.950 0.023 0.000 2.370 148 F HA 0.404 4.931 4.527 -0.001 0.000 0.319 148 F C 0.421 176.219 175.800 -0.003 0.000 1.129 148 F CA -0.346 57.626 58.000 -0.046 0.000 1.109 148 F CB 0.807 39.702 39.000 -0.175 0.000 1.262 148 F HN -0.191 nan 8.300 nan 0.000 0.534 149 K N 4.539 124.546 120.400 -0.655 0.000 2.640 149 K HA 0.205 4.524 4.320 -0.001 0.000 0.245 149 K C 0.286 176.567 176.600 -0.531 0.000 0.962 149 K CA -0.349 55.720 56.287 -0.365 0.000 0.896 149 K CB 1.267 33.644 32.500 -0.205 0.000 1.147 149 K HN 0.639 nan 8.250 nan 0.000 0.445 150 V N 2.645 122.510 119.914 -0.083 0.000 2.332 150 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 150 V C 1.927 178.040 176.094 0.033 0.000 1.055 150 V CA 2.837 65.193 62.300 0.094 0.000 1.038 150 V CB -0.134 31.915 31.823 0.377 0.000 0.651 150 V HN 0.819 nan 8.190 nan 0.000 0.450 151 A N -1.063 121.783 122.820 0.043 0.000 1.972 151 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 151 A C 2.415 179.971 177.584 -0.046 0.000 1.169 151 A CA 2.351 54.408 52.037 0.034 0.000 0.635 151 A CB -0.676 18.358 19.000 0.057 0.000 0.810 151 A HN 0.600 nan 8.150 nan 0.000 0.446 152 S N -1.505 114.134 115.700 -0.101 0.000 2.414 152 S HA -0.003 4.466 4.470 -0.001 0.000 0.227 152 S C 1.576 176.081 174.600 -0.157 0.000 1.022 152 S CA 0.979 59.097 58.200 -0.136 0.000 0.958 152 S CB -0.407 62.694 63.200 -0.165 0.000 0.797 152 S HN 0.662 nan 8.310 nan 0.000 0.493 153 F N 3.988 123.748 119.950 -0.318 0.000 2.113 153 F HA -0.139 4.387 4.527 -0.001 0.000 0.297 153 F C 2.227 177.954 175.800 -0.121 0.000 1.103 153 F CA 1.679 59.542 58.000 -0.229 0.000 1.248 153 F CB -0.364 38.491 39.000 -0.243 0.000 0.999 153 F HN 0.088 nan 8.300 nan 0.000 0.475 154 R N 0.786 121.281 120.500 -0.008 0.000 2.070 154 R HA -0.120 4.220 4.340 -0.001 0.000 0.233 154 R C 1.998 178.175 176.300 -0.204 0.000 1.137 154 R CA 2.040 58.015 56.100 -0.208 0.000 0.945 154 R CB -1.173 28.738 30.300 -0.648 0.000 0.845 154 R HN 0.182 nan 8.270 nan 0.000 0.430 155 K N 0.670 120.970 120.400 -0.166 0.000 2.103 155 K HA -0.159 4.160 4.320 -0.001 0.000 0.207 155 K C 2.118 178.585 176.600 -0.221 0.000 1.048 155 K CA 1.836 58.036 56.287 -0.144 0.000 0.930 155 K CB -0.168 32.267 32.500 -0.108 0.000 0.716 155 K HN 0.329 nan 8.250 nan 0.000 0.444 156 K N 0.263 120.460 120.400 -0.338 0.000 2.147 156 K HA -0.165 4.155 4.320 -0.001 0.000 0.205 156 K C 0.844 177.008 176.600 -0.726 0.000 1.049 156 K CA 1.403 57.373 56.287 -0.528 0.000 0.936 156 K CB 0.028 32.131 32.500 -0.663 0.000 0.722 156 K HN 0.167 nan 8.250 nan 0.000 0.446 157 Y N 1.215 121.299 120.300 -0.361 0.000 2.493 157 Y HA 0.171 4.720 4.550 -0.001 0.000 0.275 157 Y C -0.387 175.408 175.900 -0.176 0.000 1.183 157 Y CA 0.085 58.015 58.100 -0.284 0.000 1.258 157 Y CB 0.277 38.518 38.460 -0.364 0.000 1.108 157 Y HN 0.173 nan 8.280 nan 0.000 0.521 158 E N -0.198 119.950 120.200 -0.087 0.000 2.553 158 E HA -0.217 4.132 4.350 -0.001 0.000 0.264 158 E C -0.765 175.829 176.600 -0.010 0.000 1.068 158 E CA 0.070 56.441 56.400 -0.048 0.000 0.774 158 E CB -1.761 27.918 29.700 -0.035 0.000 1.349 158 E HN 0.412 nan 8.360 nan 0.000 0.404 159 L N 0.093 121.306 121.223 -0.017 0.000 2.375 159 L HA 0.521 4.861 4.340 -0.001 0.000 0.271 159 L C 1.459 178.371 176.870 0.070 0.000 1.107 159 L CA 0.028 54.888 54.840 0.033 0.000 0.806 159 L CB 0.865 42.904 42.059 -0.032 0.000 1.146 159 L HN 0.167 nan 8.230 nan 0.000 0.447 160 G N 0.634 109.513 108.800 0.132 0.000 2.574 160 G HA2 0.563 4.523 3.960 -0.001 0.000 0.248 160 G HA3 0.563 4.523 3.960 -0.001 0.000 0.248 160 G C -0.364 174.656 174.900 0.200 0.000 1.422 160 G CA -0.255 44.920 45.100 0.124 0.000 1.051 160 G HN 0.774 nan 8.290 nan 0.000 0.560 161 A N 0.167 123.058 122.820 0.119 0.000 2.466 161 A HA 0.518 4.838 4.320 -0.001 0.000 0.238 161 A C -2.006 175.607 177.584 0.048 0.000 1.074 161 A CA -0.581 51.510 52.037 0.090 0.000 0.774 161 A CB -0.416 18.577 19.000 -0.013 0.000 1.015 161 A HN 0.393 nan 8.150 nan 0.000 0.498 162 P HA 0.100 nan 4.420 nan 0.000 0.266 162 P C 1.058 178.188 177.300 -0.282 0.000 1.195 162 P CA 0.109 62.951 63.100 -0.430 0.000 0.768 162 P CB 0.356 31.691 31.700 -0.607 0.000 0.838 163 V N 0.194 119.964 119.914 -0.241 0.000 2.719 163 V HA 0.292 4.411 4.120 -0.001 0.000 0.252 163 V C 0.774 176.748 176.094 -0.200 0.000 1.065 163 V CA 1.288 63.520 62.300 -0.113 0.000 1.086 163 V CB -1.245 30.644 31.823 0.109 0.000 0.700 163 V HN 0.629 nan 8.190 nan 0.000 0.467 164 A N -1.282 121.287 122.820 -0.419 0.000 2.594 164 A HA 0.901 5.220 4.320 -0.001 0.000 0.295 164 A C -0.330 177.061 177.584 -0.321 0.000 1.071 164 A CA 0.017 51.824 52.037 -0.383 0.000 0.685 164 A CB 1.416 19.933 19.000 -0.805 0.000 1.285 164 A HN 1.220 nan 8.150 nan 0.000 0.405 165 G N -0.961 107.761 108.800 -0.130 0.000 2.601 165 G HA2 0.738 4.698 3.960 -0.001 0.000 0.291 165 G HA3 0.738 4.698 3.960 -0.001 0.000 0.291 165 G C -0.896 174.166 174.900 0.270 0.000 1.456 165 G CA 0.489 45.632 45.100 0.073 0.000 0.804 165 G HN 1.407 nan 8.290 nan 0.000 0.499 166 T N -2.150 112.660 114.554 0.426 0.000 2.645 166 T HA 0.665 5.015 4.350 -0.001 0.000 0.300 166 T C -1.728 173.216 174.700 0.408 0.000 1.210 166 T CA 0.115 62.471 62.100 0.427 0.000 1.034 166 T CB 1.336 70.401 68.868 0.328 0.000 1.537 166 T HN 1.659 nan 8.240 nan 0.000 0.492 167 C N 2.004 121.497 119.300 0.322 0.000 3.082 167 C HA 0.898 5.358 4.460 -0.001 0.000 0.324 167 C C -2.029 173.135 174.990 0.291 0.000 1.210 167 C CA -0.644 58.498 59.018 0.206 0.000 1.366 167 C CB 0.211 27.951 27.740 0.000 0.000 1.756 167 C HN 0.906 nan 8.230 nan 0.000 0.485 168 Y N 2.096 122.541 120.300 0.242 0.000 2.609 168 Y HA 0.807 5.357 4.550 -0.001 0.000 0.342 168 Y C -0.898 175.135 175.900 0.222 0.000 1.058 168 Y CA -0.923 57.299 58.100 0.203 0.000 1.055 168 Y CB 1.010 39.593 38.460 0.207 0.000 1.292 168 Y HN 0.681 nan 8.280 nan 0.000 0.476 169 Q N 1.584 121.571 119.800 0.311 0.000 2.337 169 Q HA 0.846 5.186 4.340 -0.001 0.000 0.266 169 Q C -1.324 174.881 176.000 0.342 0.000 1.023 169 Q CA -1.241 54.708 55.803 0.242 0.000 0.829 169 Q CB 2.536 31.358 28.738 0.140 0.000 1.306 169 Q HN 0.958 nan 8.270 nan 0.000 0.449 170 A N 2.087 125.139 122.820 0.385 0.000 2.515 170 A HA 0.731 5.050 4.320 -0.001 0.000 0.296 170 A C -1.251 176.456 177.584 0.205 0.000 1.094 170 A CA -0.654 51.530 52.037 0.244 0.000 0.718 170 A CB 1.761 20.823 19.000 0.103 0.000 1.307 170 A HN 0.813 nan 8.150 nan 0.000 0.408 171 E N 0.118 120.389 120.200 0.118 0.000 2.433 171 E HA 0.462 4.812 4.350 -0.001 0.000 0.273 171 E C -0.840 175.833 176.600 0.121 0.000 0.950 171 E CA -0.878 55.599 56.400 0.127 0.000 0.796 171 E CB 0.857 30.649 29.700 0.154 0.000 1.330 171 E HN 0.712 nan 8.360 nan 0.000 0.455 172 W N 2.576 123.855 121.300 -0.034 0.000 2.274 172 W HA 0.082 4.741 4.660 -0.001 0.000 0.345 172 W C -0.459 176.033 176.519 -0.046 0.000 1.265 172 W CA 1.430 58.741 57.345 -0.057 0.000 1.293 172 W CB 0.549 29.983 29.460 -0.043 0.000 1.175 172 W HN 0.723 nan 8.180 nan 0.000 0.577 173 D N 1.782 121.700 120.400 -0.803 0.000 2.664 173 D HA 0.090 4.729 4.640 -0.001 0.000 0.292 173 D C -0.083 175.208 176.300 -1.682 0.000 1.214 173 D CA -0.339 53.148 54.000 -0.855 0.000 0.932 173 D CB 0.433 41.007 40.800 -0.377 0.000 1.420 173 D HN 0.368 nan 8.370 nan 0.000 0.471 174 D N -1.339 118.469 120.400 -0.986 0.000 2.338 174 D HA -0.068 4.571 4.640 -0.001 0.000 0.239 174 D C 1.053 177.083 176.300 -0.449 0.000 1.095 174 D CA 0.108 53.679 54.000 -0.716 0.000 0.888 174 D CB -0.618 40.028 40.800 -0.257 0.000 0.899 174 D HN 0.436 nan 8.370 nan 0.000 0.525 175 Y N 0.508 120.495 120.300 -0.522 0.000 2.448 175 Y HA 0.063 4.613 4.550 -0.001 0.000 0.289 175 Y C 1.834 177.462 175.900 -0.453 0.000 1.114 175 Y CA 0.377 58.248 58.100 -0.382 0.000 1.235 175 Y CB 0.131 38.413 38.460 -0.298 0.000 1.045 175 Y HN -0.089 nan 8.280 nan 0.000 0.554 176 V N 2.203 121.660 119.914 -0.763 0.000 2.282 176 V HA -0.269 3.851 4.120 -0.001 0.000 0.249 176 V C -0.304 175.214 176.094 -0.959 0.000 1.057 176 V CA 2.468 64.246 62.300 -0.871 0.000 1.032 176 V CB -1.892 29.432 31.823 -0.831 0.000 0.645 176 V HN 0.314 nan 8.190 nan 0.000 0.447 177 P HA -0.177 nan 4.420 nan 0.000 0.216 177 P C 1.453 178.550 177.300 -0.339 0.000 1.154 177 P CA 1.415 64.318 63.100 -0.328 0.000 0.865 177 P CB -0.122 31.518 31.700 -0.099 0.000 0.789 178 K N -0.939 119.162 120.400 -0.497 0.000 2.148 178 K HA -0.060 4.260 4.320 -0.001 0.000 0.204 178 K C 1.921 178.220 176.600 -0.502 0.000 1.050 178 K CA 0.751 56.766 56.287 -0.453 0.000 0.942 178 K CB -1.427 30.807 32.500 -0.444 0.000 0.724 178 K HN 0.179 nan 8.250 nan 0.000 0.446 179 L N 0.241 120.985 121.223 -0.799 0.000 2.093 179 L HA -0.093 4.247 4.340 -0.001 0.000 0.208 179 L C 1.862 178.671 176.870 -0.101 0.000 1.085 179 L CA 1.665 56.243 54.840 -0.437 0.000 0.755 179 L CB -0.658 41.182 42.059 -0.364 0.000 0.904 179 L HN 0.032 nan 8.230 nan 0.000 0.435 180 Y N 0.954 121.139 120.300 -0.192 0.000 2.242 180 Y HA -0.148 4.401 4.550 -0.001 0.000 0.291 180 Y C 2.512 178.366 175.900 -0.076 0.000 1.137 180 Y CA 1.122 59.158 58.100 -0.106 0.000 1.181 180 Y CB -1.087 37.327 38.460 -0.076 0.000 0.989 180 Y HN 0.425 nan 8.280 nan 0.000 0.527 181 E N 0.057 120.293 120.200 0.059 0.000 2.085 181 E HA -0.299 4.051 4.350 -0.001 0.000 0.194 181 E C 2.090 178.705 176.600 0.025 0.000 0.994 181 E CA 1.346 57.761 56.400 0.026 0.000 0.801 181 E CB -0.406 29.291 29.700 -0.004 0.000 0.743 181 E HN 0.559 nan 8.360 nan 0.000 0.453 182 Q N 1.074 120.882 119.800 0.014 0.000 2.050 182 Q HA -0.154 4.185 4.340 -0.001 0.000 0.202 182 Q C 2.273 178.303 176.000 0.049 0.000 0.980 182 Q CA 1.126 56.948 55.803 0.032 0.000 0.840 182 Q CB -0.034 28.725 28.738 0.036 0.000 0.898 182 Q HN 0.319 nan 8.270 nan 0.000 0.424 183 L N 0.305 121.568 121.223 0.068 0.000 2.362 183 L HA -0.073 4.266 4.340 -0.001 0.000 0.219 183 L C 2.151 179.048 176.870 0.045 0.000 1.134 183 L CA 0.374 55.258 54.840 0.072 0.000 0.807 183 L CB -0.042 42.077 42.059 0.100 0.000 0.927 183 L HN 0.149 nan 8.230 nan 0.000 0.447 184 S N -0.393 115.328 115.700 0.034 0.000 2.522 184 S HA 0.133 4.602 4.470 -0.001 0.000 0.227 184 S C 1.037 175.648 174.600 0.019 0.000 0.986 184 S CA 0.765 58.976 58.200 0.018 0.000 0.929 184 S CB 0.187 63.399 63.200 0.019 0.000 0.769 184 S HN 0.625 nan 8.310 nan 0.000 0.529 185 G N 1.368 110.183 108.800 0.026 0.000 3.035 185 G HA2 0.131 4.091 3.960 -0.001 0.000 0.214 185 G HA3 0.131 4.091 3.960 -0.001 0.000 0.214 185 G C -0.079 174.835 174.900 0.023 0.000 1.063 185 G CA -0.148 44.967 45.100 0.024 0.000 1.109 185 G HN 0.659 nan 8.290 nan 0.000 0.563 186 K N 0.000 120.416 120.400 0.027 0.000 2.780 186 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 186 K CA 0.000 56.301 56.287 0.023 0.000 0.838 186 K CB 0.000 nan 32.500 nan 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543