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 1nlf_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATHKPINILE AFAAAPPPLD YVLPNMVAGT VGALVSPGGA GKSMLALQLA DATA SEQUENCE AQIAGGPDLL EVGELPTGPV IYLPAEDPPT AIHHRLHALG AHLSAEERQA DATA SEQUENCE VADGLLIQPL IGSLPNIMAP EWFDGLKRAA EGRRLMVLDT LRRFHIEEEN DATA SEQUENCE ASGPMAQVIG RMEAIAADTG CSIVFLHHAX XXXXXXXXXX XXXXXXXXXV DATA SEQUENCE LVDNIRWQSY LSSMTSAEAE EWGVDDDQRR FFVRFGVSKA NYGAPFADRW DATA SEQUENCE FRRHDGGVLK PAVLERQRKS KGVP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.486 177.584 -0.163 0.000 1.274 2 A CA 0.000 51.984 52.037 -0.088 0.000 0.836 2 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 3 T N -0.230 114.153 114.554 -0.284 0.000 2.876 3 T HA 0.870 5.221 4.350 0.001 0.000 0.289 3 T C -0.763 173.686 174.700 -0.418 0.000 1.014 3 T CA -0.641 61.324 62.100 -0.226 0.000 0.986 3 T CB 1.428 70.237 68.868 -0.097 0.000 1.021 3 T HN 0.704 nan 8.240 nan 0.000 0.458 4 H N 1.118 120.186 119.070 -0.002 0.000 2.690 4 H HA 0.436 4.993 4.556 0.001 0.000 0.368 4 H C -0.297 175.024 175.328 -0.012 0.000 1.150 4 H CA -0.999 55.043 56.048 -0.009 0.000 1.174 4 H CB 2.308 32.063 29.762 -0.011 0.000 1.684 4 H HN 0.797 nan 8.280 nan 0.000 0.538 5 K N 1.716 122.178 120.400 0.103 0.000 2.154 5 K HA 0.436 4.757 4.320 0.001 0.000 0.264 5 K C -2.533 174.091 176.600 0.039 0.000 1.008 5 K CA -1.627 54.689 56.287 0.048 0.000 0.937 5 K CB 0.041 32.554 32.500 0.022 0.000 1.002 5 K HN 0.165 nan 8.250 nan 0.000 0.469 6 P HA 0.009 nan 4.420 nan 0.000 0.268 6 P C -0.345 176.940 177.300 -0.024 0.000 1.208 6 P CA -0.268 62.829 63.100 -0.005 0.000 0.777 6 P CB 0.301 31.994 31.700 -0.010 0.000 0.875 7 I N 2.466 123.009 120.570 -0.045 0.000 2.588 7 I HA -0.004 4.167 4.170 0.001 0.000 0.283 7 I C 0.960 177.026 176.117 -0.085 0.000 1.119 7 I CA 0.073 61.331 61.300 -0.070 0.000 1.419 7 I CB -0.163 37.779 38.000 -0.096 0.000 1.394 7 I HN 0.401 nan 8.210 nan 0.000 0.562 8 N N 7.057 125.704 118.700 -0.088 0.000 2.448 8 N HA 0.055 4.795 4.740 0.001 0.000 0.250 8 N C 0.913 176.326 175.510 -0.161 0.000 1.136 8 N CA -0.339 52.654 53.050 -0.095 0.000 0.953 8 N CB 0.575 39.021 38.487 -0.068 0.000 1.251 8 N HN 0.332 nan 8.380 nan 0.000 0.502 9 I N 2.828 123.272 120.570 -0.210 0.000 2.127 9 I HA -0.260 3.911 4.170 0.001 0.000 0.241 9 I C 2.085 177.901 176.117 -0.502 0.000 1.075 9 I CA 0.689 61.741 61.300 -0.413 0.000 1.334 9 I CB -0.951 36.819 38.000 -0.382 0.000 1.040 9 I HN 0.437 nan 8.210 nan 0.000 0.405 10 L N 0.958 122.051 121.223 -0.216 0.000 2.079 10 L HA -0.216 4.125 4.340 0.001 0.000 0.210 10 L C 2.618 179.477 176.870 -0.019 0.000 1.081 10 L CA 1.878 56.694 54.840 -0.040 0.000 0.752 10 L CB -0.804 41.270 42.059 0.025 0.000 0.896 10 L HN 0.373 nan 8.230 nan 0.000 0.433 11 E N -0.868 119.294 120.200 -0.062 0.000 2.077 11 E HA -0.228 4.123 4.350 0.001 0.000 0.193 11 E C 2.081 178.661 176.600 -0.034 0.000 0.989 11 E CA 1.103 57.484 56.400 -0.032 0.000 0.800 11 E CB -0.130 29.545 29.700 -0.042 0.000 0.746 11 E HN 0.520 nan 8.360 nan 0.000 0.452 12 A N 0.472 123.224 122.820 -0.113 0.000 1.933 12 A HA -0.124 4.197 4.320 0.001 0.000 0.218 12 A C 1.985 179.594 177.584 0.041 0.000 1.175 12 A CA 1.142 53.122 52.037 -0.095 0.000 0.628 12 A CB -0.867 18.009 19.000 -0.206 0.000 0.814 12 A HN 0.428 nan 8.150 nan 0.000 0.444 13 F N -0.266 119.680 119.950 -0.007 0.000 2.098 13 F HA -0.090 4.438 4.527 0.001 0.000 0.294 13 F C 2.912 178.710 175.800 -0.004 0.000 1.107 13 F CA 0.476 58.473 58.000 -0.004 0.000 1.234 13 F CB -0.183 38.815 39.000 -0.003 0.000 1.002 13 F HN 0.299 nan 8.300 nan 0.000 0.472 14 A N 0.038 122.986 122.820 0.212 0.000 1.972 14 A HA 0.208 4.529 4.320 0.001 0.000 0.219 14 A C 1.029 178.654 177.584 0.069 0.000 1.169 14 A CA 1.406 53.510 52.037 0.111 0.000 0.635 14 A CB -0.717 18.333 19.000 0.083 0.000 0.810 14 A HN 0.242 nan 8.150 nan 0.000 0.446 15 A N -1.655 121.201 122.820 0.059 0.000 2.435 15 A HA 0.701 5.022 4.320 0.001 0.000 0.304 15 A C -0.010 177.593 177.584 0.032 0.000 1.064 15 A CA -0.079 51.979 52.037 0.036 0.000 0.727 15 A CB 0.816 19.828 19.000 0.021 0.000 1.284 15 A HN 1.310 nan 8.150 nan 0.000 0.415 16 A N 2.605 125.440 122.820 0.024 0.000 2.491 16 A HA 0.570 4.891 4.320 0.001 0.000 0.261 16 A C -2.104 175.483 177.584 0.005 0.000 1.101 16 A CA -0.708 51.340 52.037 0.019 0.000 0.772 16 A CB -0.939 18.071 19.000 0.017 0.000 1.043 16 A HN 0.578 nan 8.150 nan 0.000 0.501 17 P HA 0.374 nan 4.420 nan 0.000 0.272 17 P C -2.380 174.905 177.300 -0.025 0.000 1.223 17 P CA -0.833 62.253 63.100 -0.022 0.000 0.784 17 P CB -0.231 31.446 31.700 -0.037 0.000 0.923 18 P HA 0.156 nan 4.420 nan 0.000 0.267 18 P C -2.241 175.034 177.300 -0.043 0.000 1.200 18 P CA -0.600 62.481 63.100 -0.032 0.000 0.772 18 P CB -0.936 30.742 31.700 -0.037 0.000 0.855 19 P HA 0.042 nan 4.420 nan 0.000 0.267 19 P C -0.237 177.013 177.300 -0.083 0.000 1.200 19 P CA 0.085 63.170 63.100 -0.025 0.000 0.772 19 P CB 0.315 32.024 31.700 0.015 0.000 0.855 20 L N 1.889 123.029 121.223 -0.138 0.000 2.483 20 L HA 0.042 4.383 4.340 0.001 0.000 0.276 20 L C 0.820 177.455 176.870 -0.391 0.000 1.213 20 L CA 0.311 54.953 54.840 -0.331 0.000 0.843 20 L CB -0.022 41.725 42.059 -0.520 0.000 1.107 20 L HN 0.411 nan 8.230 nan 0.000 0.487 21 D N 1.799 121.957 120.400 -0.404 0.000 2.329 21 D HA 0.247 4.888 4.640 0.001 0.000 0.232 21 D C -1.217 174.855 176.300 -0.379 0.000 1.088 21 D CA -0.186 53.650 54.000 -0.274 0.000 0.835 21 D CB 0.473 41.178 40.800 -0.158 0.000 1.078 21 D HN 0.112 nan 8.370 nan 0.000 0.495 22 Y N 2.817 123.086 120.300 -0.052 0.000 2.328 22 Y HA 0.226 4.776 4.550 0.001 0.000 0.337 22 Y C 1.222 177.059 175.900 -0.106 0.000 1.008 22 Y CA -0.761 57.291 58.100 -0.079 0.000 1.129 22 Y CB 1.972 40.402 38.460 -0.051 0.000 1.185 22 Y HN 0.254 nan 8.280 nan 0.000 0.476 23 V N 4.850 124.744 119.914 -0.033 0.000 2.591 23 V HA 0.093 4.213 4.120 0.001 0.000 0.249 23 V C 0.131 176.153 176.094 -0.120 0.000 1.053 23 V CA 1.392 63.636 62.300 -0.094 0.000 1.068 23 V CB -0.132 31.599 31.823 -0.153 0.000 0.689 23 V HN 0.654 nan 8.190 nan 0.000 0.462 24 L N -0.792 120.323 121.223 -0.181 0.000 2.409 24 L HA 0.492 4.833 4.340 0.001 0.000 0.255 24 L C -2.667 174.112 176.870 -0.152 0.000 1.027 24 L CA -2.141 52.572 54.840 -0.212 0.000 0.834 24 L CB 2.140 43.940 42.059 -0.431 0.000 1.426 24 L HN -0.147 nan 8.230 nan 0.000 0.411 25 P HA 0.035 nan 4.420 nan 0.000 0.256 25 P C -0.390 176.920 177.300 0.016 0.000 1.173 25 P CA 0.838 63.850 63.100 -0.147 0.000 0.768 25 P CB 0.047 31.468 31.700 -0.465 0.000 0.758 26 N N -0.247 118.399 118.700 -0.091 0.000 2.936 26 N HA -0.232 4.508 4.740 0.001 0.000 0.236 26 N C -0.023 175.700 175.510 0.355 0.000 0.930 26 N CA 0.724 53.857 53.050 0.137 0.000 0.966 26 N CB -1.306 37.338 38.487 0.261 0.000 1.090 26 N HN 0.431 nan 8.380 nan 0.000 0.592 27 M N 1.674 121.293 119.600 0.032 0.000 2.101 27 M HA 0.359 4.840 4.480 0.001 0.000 0.340 27 M C -0.670 175.615 176.300 -0.025 0.000 1.057 27 M CA -0.754 54.351 55.300 -0.325 0.000 0.984 27 M CB 0.984 32.783 32.600 -1.335 0.000 1.560 27 M HN -0.133 nan 8.290 nan 0.000 0.435 28 V N 4.881 124.791 119.914 -0.007 0.000 2.572 28 V HA 0.281 4.402 4.120 0.001 0.000 0.291 28 V C 0.720 176.725 176.094 -0.149 0.000 1.039 28 V CA -0.546 61.662 62.300 -0.153 0.000 1.055 28 V CB 0.667 32.412 31.823 -0.130 0.000 0.969 28 V HN 0.959 nan 8.190 nan 0.000 0.482 29 A N 4.054 126.772 122.820 -0.170 0.000 2.511 29 A HA 0.509 4.830 4.320 0.001 0.000 0.242 29 A C 1.421 178.950 177.584 -0.092 0.000 1.069 29 A CA 0.584 52.546 52.037 -0.125 0.000 0.763 29 A CB -0.377 18.556 19.000 -0.112 0.000 1.001 29 A HN 2.203 nan 8.150 nan 0.000 0.498 30 G N 1.331 110.090 108.800 -0.067 0.000 2.144 30 G HA2 -0.049 3.912 3.960 0.001 0.000 0.218 30 G HA3 -0.049 3.912 3.960 0.001 0.000 0.218 30 G C 0.357 175.251 174.900 -0.010 0.000 0.988 30 G CA 0.900 45.981 45.100 -0.031 0.000 0.659 30 G HN 2.161 nan 8.290 nan 0.000 0.522 31 T N -2.975 111.564 114.554 -0.025 0.000 2.807 31 T HA 0.801 5.152 4.350 0.001 0.000 0.277 31 T C -0.315 174.390 174.700 0.009 0.000 1.006 31 T CA -0.380 61.725 62.100 0.008 0.000 1.006 31 T CB 2.736 71.615 68.868 0.019 0.000 1.274 31 T HN 0.842 nan 8.240 nan 0.000 0.569 32 V N 0.284 120.230 119.914 0.054 0.000 2.581 32 V HA 0.826 4.946 4.120 0.001 0.000 0.303 32 V C 0.672 176.821 176.094 0.092 0.000 1.041 32 V CA -0.217 62.133 62.300 0.084 0.000 0.907 32 V CB 1.264 33.181 31.823 0.157 0.000 0.994 32 V HN 1.343 nan 8.190 nan 0.000 0.442 33 G N 1.980 110.805 108.800 0.042 0.000 2.694 33 G HA2 0.851 4.812 3.960 0.001 0.000 0.290 33 G HA3 0.851 4.812 3.960 0.001 0.000 0.290 33 G C -1.367 173.399 174.900 -0.223 0.000 1.386 33 G CA -0.267 44.915 45.100 0.136 0.000 0.872 33 G HN 1.106 nan 8.290 nan 0.000 0.475 34 A N -0.533 122.186 122.820 -0.168 0.000 2.435 34 A HA 0.754 5.075 4.320 0.001 0.000 0.304 34 A C -1.675 175.814 177.584 -0.159 0.000 1.064 34 A CA -0.609 51.082 52.037 -0.578 0.000 0.727 34 A CB 2.034 20.563 19.000 -0.784 0.000 1.284 34 A HN 1.499 nan 8.150 nan 0.000 0.415 35 L N 2.772 123.942 121.223 -0.088 0.000 2.342 35 L HA 0.721 5.062 4.340 0.001 0.000 0.276 35 L C -1.215 175.706 176.870 0.085 0.000 0.997 35 L CA -0.290 54.579 54.840 0.048 0.000 0.838 35 L CB 1.335 43.465 42.059 0.119 0.000 1.224 35 L HN 0.454 nan 8.230 nan 0.000 0.416 36 V N 3.897 123.875 119.914 0.108 0.000 2.815 36 V HA 0.975 5.096 4.120 0.001 0.000 0.314 36 V C -0.207 175.978 176.094 0.152 0.000 1.064 36 V CA 0.044 62.434 62.300 0.149 0.000 0.952 36 V CB 1.875 33.803 31.823 0.176 0.000 1.020 36 V HN 0.995 nan 8.190 nan 0.000 0.439 37 S N 3.372 119.146 115.700 0.123 0.000 2.686 37 S HA 0.500 4.971 4.470 0.001 0.000 0.273 37 S C -3.468 171.198 174.600 0.111 0.000 1.060 37 S CA -0.996 57.280 58.200 0.127 0.000 0.845 37 S CB 1.606 64.901 63.200 0.159 0.000 1.086 37 S HN 0.416 nan 8.310 nan 0.000 0.461 38 P HA 0.365 nan 4.420 nan 0.000 0.272 38 P C 0.364 177.705 177.300 0.069 0.000 1.230 38 P CA 0.225 63.356 63.100 0.052 0.000 0.788 38 P CB 0.158 31.876 31.700 0.031 0.000 0.949 39 G N 0.516 109.297 108.800 -0.032 0.000 2.432 39 G HA2 0.324 4.284 3.960 0.001 0.000 0.239 39 G HA3 0.324 4.284 3.960 0.001 0.000 0.239 39 G C 0.983 175.854 174.900 -0.048 0.000 1.291 39 G CA 0.326 45.333 45.100 -0.155 0.000 0.863 39 G HN 0.854 nan 8.290 nan 0.000 0.560 40 G N 0.685 109.487 108.800 0.004 0.000 2.195 40 G HA2 -0.022 3.939 3.960 0.001 0.000 0.246 40 G HA3 -0.022 3.939 3.960 0.001 0.000 0.246 40 G C 1.404 176.333 174.900 0.047 0.000 0.984 40 G CA 1.061 46.172 45.100 0.018 0.000 0.633 40 G HN 1.746 nan 8.290 nan 0.000 0.525 41 A N -0.150 122.716 122.820 0.076 0.000 2.067 41 A HA 0.485 4.806 4.320 0.001 0.000 0.219 41 A C 2.589 180.232 177.584 0.098 0.000 1.158 41 A CA 2.468 54.561 52.037 0.094 0.000 0.661 41 A CB -0.397 18.674 19.000 0.118 0.000 0.801 41 A HN 2.512 nan 8.150 nan 0.000 0.452 42 G N -1.467 107.389 108.800 0.093 0.000 2.151 42 G HA2 -0.155 3.806 3.960 0.001 0.000 0.140 42 G HA3 -0.155 3.806 3.960 0.001 0.000 0.140 42 G C 0.734 175.671 174.900 0.062 0.000 1.020 42 G CA 0.436 45.579 45.100 0.071 0.000 0.688 42 G HN 0.401 nan 8.290 nan 0.000 0.500 43 K N 0.613 121.070 120.400 0.095 0.000 2.063 43 K HA -0.055 4.266 4.320 0.001 0.000 0.208 43 K C 2.564 179.193 176.600 0.049 0.000 1.048 43 K CA 1.698 58.033 56.287 0.081 0.000 0.928 43 K CB -0.205 32.363 32.500 0.113 0.000 0.713 43 K HN 0.302 nan 8.250 nan 0.000 0.442 44 S N 0.972 116.723 115.700 0.084 0.000 2.382 44 S HA -0.160 4.311 4.470 0.001 0.000 0.228 44 S C 1.841 176.439 174.600 -0.003 0.000 1.027 44 S CA 1.354 59.609 58.200 0.092 0.000 0.991 44 S CB -0.137 63.159 63.200 0.159 0.000 0.823 44 S HN 0.232 nan 8.310 nan 0.000 0.469 45 M N 1.418 121.009 119.600 -0.015 0.000 2.123 45 M HA 0.091 4.571 4.480 0.001 0.000 0.263 45 M C 1.836 178.045 176.300 -0.151 0.000 1.069 45 M CA 1.224 56.481 55.300 -0.070 0.000 1.133 45 M CB -0.683 31.885 32.600 -0.054 0.000 1.356 45 M HN 0.276 nan 8.290 nan 0.000 0.415 46 L N 0.542 121.674 121.223 -0.153 0.000 2.012 46 L HA -0.039 4.302 4.340 0.001 0.000 0.210 46 L C 2.325 179.052 176.870 -0.239 0.000 1.073 46 L CA 2.299 56.995 54.840 -0.240 0.000 0.748 46 L CB -1.264 40.663 42.059 -0.220 0.000 0.891 46 L HN 0.361 nan 8.230 nan 0.000 0.431 47 A N -0.679 122.027 122.820 -0.190 0.000 1.908 47 A HA -0.224 4.096 4.320 0.001 0.000 0.218 47 A C 2.251 179.611 177.584 -0.373 0.000 1.181 47 A CA 2.010 53.907 52.037 -0.234 0.000 0.627 47 A CB -1.065 17.824 19.000 -0.186 0.000 0.818 47 A HN 0.497 nan 8.150 nan 0.000 0.445 48 L N -0.200 120.769 121.223 -0.423 0.000 2.046 48 L HA -0.191 4.150 4.340 0.001 0.000 0.208 48 L C 2.450 179.158 176.870 -0.270 0.000 1.077 48 L CA 2.295 56.876 54.840 -0.432 0.000 0.747 48 L CB -0.704 41.185 42.059 -0.284 0.000 0.896 48 L HN 0.509 nan 8.230 nan 0.000 0.432 49 Q N -1.122 118.532 119.800 -0.244 0.000 2.079 49 Q HA -0.152 4.188 4.340 0.001 0.000 0.200 49 Q C 2.078 177.956 176.000 -0.203 0.000 0.974 49 Q CA 1.184 56.853 55.803 -0.223 0.000 0.840 49 Q CB -0.145 28.428 28.738 -0.275 0.000 0.898 49 Q HN 0.407 nan 8.270 nan 0.000 0.430 50 L N 0.066 121.159 121.223 -0.216 0.000 2.093 50 L HA -0.091 4.250 4.340 0.001 0.000 0.208 50 L C 2.357 179.141 176.870 -0.143 0.000 1.085 50 L CA 1.523 56.261 54.840 -0.171 0.000 0.755 50 L CB -1.567 40.394 42.059 -0.164 0.000 0.904 50 L HN 0.183 nan 8.230 nan 0.000 0.435 51 A N 0.061 122.778 122.820 -0.171 0.000 1.902 51 A HA -0.135 4.186 4.320 0.001 0.000 0.217 51 A C 2.526 180.051 177.584 -0.099 0.000 1.181 51 A CA 1.769 53.723 52.037 -0.138 0.000 0.623 51 A CB -0.575 18.308 19.000 -0.195 0.000 0.818 51 A HN 0.379 nan 8.150 nan 0.000 0.443 52 A N -0.717 122.037 122.820 -0.110 0.000 1.972 52 A HA -0.203 4.118 4.320 0.001 0.000 0.219 52 A C 2.204 179.749 177.584 -0.064 0.000 1.169 52 A CA 1.810 53.802 52.037 -0.075 0.000 0.635 52 A CB -0.525 18.426 19.000 -0.081 0.000 0.810 52 A HN 0.715 nan 8.150 nan 0.000 0.446 53 Q N -0.316 119.437 119.800 -0.077 0.000 2.049 53 Q HA -0.091 4.249 4.340 0.001 0.000 0.198 53 Q C 1.903 177.875 176.000 -0.046 0.000 0.971 53 Q CA 1.591 57.358 55.803 -0.060 0.000 0.833 53 Q CB -0.240 28.458 28.738 -0.066 0.000 0.896 53 Q HN 0.658 nan 8.270 nan 0.000 0.434 54 I N 1.067 121.605 120.570 -0.054 0.000 2.394 54 I HA -0.201 3.970 4.170 0.001 0.000 0.251 54 I C 2.377 178.473 176.117 -0.034 0.000 1.136 54 I CA 0.798 62.072 61.300 -0.044 0.000 1.425 54 I CB -0.332 37.635 38.000 -0.055 0.000 1.079 54 I HN 0.288 nan 8.210 nan 0.000 0.425 55 A N 0.198 122.998 122.820 -0.034 0.000 2.019 55 A HA 0.038 4.359 4.320 0.001 0.000 0.219 55 A C 1.978 179.551 177.584 -0.018 0.000 1.164 55 A CA 1.696 53.720 52.037 -0.022 0.000 0.644 55 A CB -0.509 18.480 19.000 -0.018 0.000 0.805 55 A HN 0.559 nan 8.150 nan 0.000 0.449 56 G N -3.239 105.549 108.800 -0.021 0.000 2.902 56 G HA2 0.185 4.146 3.960 0.001 0.000 0.215 56 G HA3 0.185 4.146 3.960 0.001 0.000 0.215 56 G C 0.652 175.542 174.900 -0.017 0.000 0.976 56 G CA 0.144 45.235 45.100 -0.016 0.000 0.794 56 G HN 1.118 nan 8.290 nan 0.000 0.557 57 G N 0.567 109.353 108.800 -0.024 0.000 2.653 57 G HA2 0.590 4.551 3.960 0.001 0.000 0.265 57 G HA3 0.590 4.551 3.960 0.001 0.000 0.265 57 G C -1.681 173.204 174.900 -0.025 0.000 1.237 57 G CA -0.396 44.688 45.100 -0.026 0.000 0.946 57 G HN 0.243 nan 8.290 nan 0.000 0.522 58 P HA 0.165 nan 4.420 nan 0.000 0.276 58 P C -0.873 176.410 177.300 -0.029 0.000 1.252 58 P CA -0.364 62.724 63.100 -0.020 0.000 0.802 58 P CB 1.278 32.969 31.700 -0.015 0.000 1.035 59 D N 0.934 121.324 120.400 -0.016 0.000 2.619 59 D HA 0.095 4.736 4.640 0.001 0.000 0.224 59 D C 1.237 177.526 176.300 -0.019 0.000 1.133 59 D CA -0.067 53.925 54.000 -0.013 0.000 1.017 59 D CB -0.920 39.889 40.800 0.015 0.000 1.077 59 D HN 0.179 nan 8.370 nan 0.000 0.503 60 L N 1.187 122.377 121.223 -0.055 0.000 2.131 60 L HA -0.142 4.199 4.340 0.001 0.000 0.210 60 L C 2.089 178.912 176.870 -0.080 0.000 1.092 60 L CA 0.772 55.568 54.840 -0.074 0.000 0.759 60 L CB -0.201 41.780 42.059 -0.130 0.000 0.903 60 L HN 0.400 nan 8.230 nan 0.000 0.435 61 L N -0.735 120.423 121.223 -0.108 0.000 2.478 61 L HA -0.043 4.298 4.340 0.001 0.000 0.223 61 L C 0.582 177.547 176.870 0.158 0.000 1.140 61 L CA 0.251 55.035 54.840 -0.094 0.000 0.842 61 L CB -0.361 41.559 42.059 -0.232 0.000 0.953 61 L HN 0.272 nan 8.230 nan 0.000 0.452 62 E N 0.007 120.269 120.200 0.104 0.000 2.389 62 E HA -0.191 4.160 4.350 0.001 0.000 0.243 62 E C 0.108 176.817 176.600 0.182 0.000 1.154 62 E CA 0.359 56.836 56.400 0.128 0.000 0.723 62 E CB -1.459 28.317 29.700 0.125 0.000 1.261 62 E HN 0.472 nan 8.360 nan 0.000 0.390 63 V N -2.932 117.111 119.914 0.215 0.000 3.613 63 V HA 0.735 4.855 4.120 0.001 0.000 0.283 63 V C 1.289 177.521 176.094 0.231 0.000 1.052 63 V CA -0.066 62.440 62.300 0.342 0.000 0.937 63 V CB 0.688 32.740 31.823 0.382 0.000 1.241 63 V HN 0.146 nan 8.190 nan 0.000 0.429 64 G N -0.549 108.407 108.800 0.259 0.000 2.636 64 G HA2 0.372 4.332 3.960 0.001 0.000 0.246 64 G HA3 0.372 4.332 3.960 0.001 0.000 0.246 64 G C -0.370 174.586 174.900 0.093 0.000 1.216 64 G CA -0.161 45.029 45.100 0.150 0.000 0.854 64 G HN 0.955 nan 8.290 nan 0.000 0.572 65 E N -0.810 119.429 120.200 0.066 0.000 2.344 65 E HA 0.339 4.690 4.350 0.001 0.000 0.270 65 E C -0.183 176.441 176.600 0.041 0.000 1.021 65 E CA 0.052 56.479 56.400 0.044 0.000 0.887 65 E CB 0.473 30.195 29.700 0.036 0.000 0.997 65 E HN 0.295 nan 8.360 nan 0.000 0.429 66 L N 5.657 126.896 121.223 0.026 0.000 2.354 66 L HA 0.549 4.890 4.340 0.001 0.000 0.269 66 L C -1.977 174.899 176.870 0.010 0.000 1.005 66 L CA -2.423 52.429 54.840 0.020 0.000 0.819 66 L CB 1.681 43.742 42.059 0.003 0.000 1.311 66 L HN 0.524 nan 8.230 nan 0.000 0.423 67 P HA 0.093 nan 4.420 nan 0.000 0.268 67 P C -0.611 176.683 177.300 -0.010 0.000 1.208 67 P CA -0.248 62.853 63.100 0.002 0.000 0.777 67 P CB 0.470 32.170 31.700 0.001 0.000 0.875 68 T N -1.114 113.433 114.554 -0.011 0.000 2.929 68 T HA 0.794 5.144 4.350 0.001 0.000 0.284 68 T C 0.057 174.747 174.700 -0.017 0.000 1.014 68 T CA -0.626 61.465 62.100 -0.015 0.000 1.051 68 T CB 1.633 70.494 68.868 -0.012 0.000 1.028 68 T HN 0.599 nan 8.240 nan 0.000 0.485 69 G N 1.087 109.875 108.800 -0.019 0.000 2.489 69 G HA2 0.557 4.518 3.960 0.001 0.000 0.291 69 G HA3 0.557 4.518 3.960 0.001 0.000 0.291 69 G C -3.497 171.393 174.900 -0.016 0.000 1.487 69 G CA -1.206 43.882 45.100 -0.019 0.000 0.795 69 G HN 0.629 nan 8.290 nan 0.000 0.513 70 P HA 0.351 nan 4.420 nan 0.000 0.265 70 P C -0.373 176.924 177.300 -0.005 0.000 1.193 70 P CA -0.111 62.985 63.100 -0.006 0.000 0.765 70 P CB 1.164 32.861 31.700 -0.004 0.000 0.823 71 V N 4.837 124.753 119.914 0.004 0.000 2.735 71 V HA 0.499 4.620 4.120 0.001 0.000 0.310 71 V C -0.049 176.070 176.094 0.042 0.000 1.061 71 V CA -0.696 61.611 62.300 0.012 0.000 0.913 71 V CB 2.284 34.106 31.823 -0.001 0.000 1.005 71 V HN 0.459 nan 8.190 nan 0.000 0.428 72 I N 3.814 124.420 120.570 0.059 0.000 2.466 72 I HA 0.542 4.712 4.170 0.001 0.000 0.289 72 I C -1.893 174.321 176.117 0.163 0.000 1.026 72 I CA -0.725 60.631 61.300 0.093 0.000 1.078 72 I CB 1.533 39.572 38.000 0.064 0.000 1.249 72 I HN 0.760 nan 8.210 nan 0.000 0.429 73 Y N 8.118 128.435 120.300 0.028 0.000 2.335 73 Y HA 0.571 5.121 4.550 0.001 0.000 0.338 73 Y C -1.494 174.448 175.900 0.069 0.000 0.977 73 Y CA -1.416 56.706 58.100 0.036 0.000 1.114 73 Y CB 1.312 39.790 38.460 0.030 0.000 1.182 73 Y HN 0.435 nan 8.280 nan 0.000 0.463 74 L N 9.859 131.009 121.223 -0.122 0.000 2.387 74 L HA 0.396 4.737 4.340 0.001 0.000 0.259 74 L C -2.531 174.199 176.870 -0.233 0.000 1.050 74 L CA -1.816 52.948 54.840 -0.127 0.000 0.922 74 L CB 1.165 43.314 42.059 0.149 0.000 1.280 74 L HN 0.488 nan 8.230 nan 0.000 0.449 75 P HA 0.194 nan 4.420 nan 0.000 0.287 75 P C 0.038 177.264 177.300 -0.123 0.000 1.294 75 P CA -0.268 62.621 63.100 -0.351 0.000 0.776 75 P CB 2.184 33.597 31.700 -0.479 0.000 0.889 76 A N 3.346 126.146 122.820 -0.034 0.000 2.431 76 A HA 0.153 4.473 4.320 0.001 0.000 0.239 76 A C 1.284 178.820 177.584 -0.080 0.000 1.230 76 A CA 0.142 52.111 52.037 -0.113 0.000 0.928 76 A CB -0.039 18.783 19.000 -0.296 0.000 1.006 76 A HN 0.506 nan 8.150 nan 0.000 0.520 77 E N -0.182 120.009 120.200 -0.015 0.000 2.514 77 E HA 0.068 4.419 4.350 0.001 0.000 0.215 77 E C -0.813 175.793 176.600 0.011 0.000 0.946 77 E CA -0.218 56.188 56.400 0.010 0.000 1.038 77 E CB 0.495 30.242 29.700 0.078 0.000 1.069 77 E HN 0.319 nan 8.360 nan 0.000 0.503 78 D N 2.026 122.429 120.400 0.004 0.000 2.168 78 D HA 0.250 4.891 4.640 0.001 0.000 0.246 78 D C -2.450 173.833 176.300 -0.028 0.000 1.050 78 D CA -1.975 52.026 54.000 0.003 0.000 0.857 78 D CB 1.543 42.359 40.800 0.027 0.000 1.169 78 D HN -0.172 nan 8.370 nan 0.000 0.453 79 P HA 0.155 nan 4.420 nan 0.000 0.271 79 P C -1.939 175.306 177.300 -0.093 0.000 1.218 79 P CA -1.045 62.026 63.100 -0.049 0.000 0.780 79 P CB 0.496 32.176 31.700 -0.034 0.000 0.901 80 P HA -0.221 nan 4.420 nan 0.000 0.216 80 P C 1.411 178.362 177.300 -0.582 0.000 1.153 80 P CA 2.013 64.949 63.100 -0.274 0.000 0.858 80 P CB -0.533 31.054 31.700 -0.189 0.000 0.789 81 T N -3.053 111.278 114.554 -0.371 0.000 2.881 81 T HA -0.078 4.273 4.350 0.001 0.000 0.270 81 T C 1.847 176.555 174.700 0.014 0.000 1.068 81 T CA 1.204 63.170 62.100 -0.222 0.000 1.131 81 T CB -1.054 67.847 68.868 0.055 0.000 0.871 81 T HN 0.025 nan 8.240 nan 0.000 0.479 82 A N 1.585 124.399 122.820 -0.011 0.000 1.929 82 A HA 0.192 4.513 4.320 0.001 0.000 0.216 82 A C 2.322 179.962 177.584 0.093 0.000 1.176 82 A CA 0.769 52.849 52.037 0.071 0.000 0.628 82 A CB -0.493 18.521 19.000 0.024 0.000 0.816 82 A HN 0.466 nan 8.150 nan 0.000 0.444 83 I N 0.004 120.574 120.570 -0.001 0.000 2.315 83 I HA -0.200 3.971 4.170 0.001 0.000 0.248 83 I C 2.140 178.343 176.117 0.143 0.000 1.117 83 I CA 1.446 62.781 61.300 0.059 0.000 1.404 83 I CB -1.837 36.173 38.000 0.016 0.000 1.071 83 I HN 0.503 nan 8.210 nan 0.000 0.419 84 H N -0.519 118.604 119.070 0.089 0.000 2.290 84 H HA -0.164 4.393 4.556 0.001 0.000 0.298 84 H C 2.303 177.648 175.328 0.028 0.000 1.087 84 H CA 1.399 57.463 56.048 0.027 0.000 1.291 84 H CB -0.067 29.666 29.762 -0.047 0.000 1.369 84 H HN 0.373 nan 8.280 nan 0.000 0.492 85 H N 0.390 119.581 119.070 0.202 0.000 2.387 85 H HA -0.092 4.465 4.556 0.001 0.000 0.299 85 H C 2.454 177.877 175.328 0.158 0.000 1.090 85 H CA 1.106 57.252 56.048 0.164 0.000 1.332 85 H CB 0.018 29.846 29.762 0.110 0.000 1.386 85 H HN 0.301 nan 8.280 nan 0.000 0.516 86 R N 0.699 121.343 120.500 0.239 0.000 2.075 86 R HA -0.078 4.262 4.340 0.001 0.000 0.232 86 R C 2.486 178.863 176.300 0.127 0.000 1.126 86 R CA 0.697 56.891 56.100 0.157 0.000 0.963 86 R CB -0.114 30.261 30.300 0.126 0.000 0.858 86 R HN 0.213 nan 8.270 nan 0.000 0.435 87 L N -0.720 120.589 121.223 0.144 0.000 2.046 87 L HA -0.197 4.143 4.340 0.001 0.000 0.208 87 L C 2.524 179.459 176.870 0.108 0.000 1.077 87 L CA 1.526 56.433 54.840 0.112 0.000 0.747 87 L CB -0.553 41.583 42.059 0.128 0.000 0.896 87 L HN 0.330 nan 8.230 nan 0.000 0.432 88 H N 0.008 119.108 119.070 0.051 0.000 2.353 88 H HA -0.152 4.405 4.556 0.001 0.000 0.300 88 H C 2.100 177.464 175.328 0.060 0.000 1.090 88 H CA 1.520 57.587 56.048 0.032 0.000 1.327 88 H CB 0.053 29.814 29.762 -0.001 0.000 1.383 88 H HN 0.296 nan 8.280 nan 0.000 0.508 89 A N 0.481 123.328 122.820 0.045 0.000 1.877 89 A HA -0.136 4.185 4.320 0.001 0.000 0.216 89 A C 2.414 180.019 177.584 0.036 0.000 1.186 89 A CA 1.658 53.711 52.037 0.026 0.000 0.620 89 A CB -1.041 18.018 19.000 0.099 0.000 0.822 89 A HN 0.473 nan 8.150 nan 0.000 0.443 90 L N 0.340 121.576 121.223 0.021 0.000 2.046 90 L HA -0.043 4.298 4.340 0.001 0.000 0.208 90 L C 2.374 179.270 176.870 0.043 0.000 1.077 90 L CA 2.325 57.168 54.840 0.005 0.000 0.747 90 L CB -1.147 40.889 42.059 -0.039 0.000 0.896 90 L HN 0.314 nan 8.230 nan 0.000 0.432 91 G N -0.955 107.832 108.800 -0.021 0.000 2.485 91 G HA2 -0.309 3.652 3.960 0.001 0.000 0.221 91 G HA3 -0.309 3.652 3.960 0.001 0.000 0.221 91 G C 1.574 176.433 174.900 -0.068 0.000 1.115 91 G CA 0.803 45.874 45.100 -0.049 0.000 0.751 91 G HN 0.665 nan 8.290 nan 0.000 0.567 92 A N 0.059 122.823 122.820 -0.093 0.000 2.070 92 A HA 0.003 4.323 4.320 0.001 0.000 0.220 92 A C 1.905 179.361 177.584 -0.214 0.000 1.159 92 A CA 1.613 53.552 52.037 -0.162 0.000 0.656 92 A CB -0.422 18.457 19.000 -0.202 0.000 0.800 92 A HN 0.492 nan 8.150 nan 0.000 0.453 93 H N -1.489 117.519 119.070 -0.104 0.000 2.551 93 H HA 0.354 4.911 4.556 0.001 0.000 0.271 93 H C -0.297 174.983 175.328 -0.080 0.000 0.984 93 H CA -0.114 55.875 56.048 -0.099 0.000 1.164 93 H CB 0.318 30.006 29.762 -0.122 0.000 1.437 93 H HN 0.194 nan 8.280 nan 0.000 0.550 94 L N 0.926 122.161 121.223 0.019 0.000 2.346 94 L HA 0.345 4.686 4.340 0.001 0.000 0.274 94 L C 0.725 177.584 176.870 -0.018 0.000 1.007 94 L CA -0.645 54.194 54.840 -0.001 0.000 0.818 94 L CB 1.733 43.789 42.059 -0.004 0.000 1.284 94 L HN 0.169 nan 8.230 nan 0.000 0.424 95 S N 1.017 116.708 115.700 -0.016 0.000 2.634 95 S HA 0.401 4.871 4.470 0.001 0.000 0.261 95 S C 1.241 175.832 174.600 -0.014 0.000 1.271 95 S CA 0.099 58.289 58.200 -0.017 0.000 0.985 95 S CB 1.123 64.315 63.200 -0.014 0.000 0.968 95 S HN 0.702 nan 8.310 nan 0.000 0.568 96 A N 0.119 122.932 122.820 -0.012 0.000 1.933 96 A HA -0.081 4.239 4.320 0.001 0.000 0.218 96 A C 2.142 179.723 177.584 -0.006 0.000 1.175 96 A CA 1.656 53.688 52.037 -0.008 0.000 0.628 96 A CB -1.138 17.857 19.000 -0.007 0.000 0.814 96 A HN 1.000 nan 8.150 nan 0.000 0.444 97 E N -0.131 120.065 120.200 -0.007 0.000 2.107 97 E HA -0.189 4.162 4.350 0.001 0.000 0.191 97 E C 1.818 178.414 176.600 -0.006 0.000 0.982 97 E CA 1.185 57.582 56.400 -0.006 0.000 0.809 97 E CB -0.095 29.602 29.700 -0.005 0.000 0.756 97 E HN 0.757 nan 8.360 nan 0.000 0.459 98 E N 0.159 120.355 120.200 -0.007 0.000 2.107 98 E HA -0.126 4.225 4.350 0.001 0.000 0.191 98 E C 2.250 178.845 176.600 -0.008 0.000 0.982 98 E CA 0.596 56.991 56.400 -0.009 0.000 0.809 98 E CB 0.005 29.699 29.700 -0.010 0.000 0.756 98 E HN 0.177 nan 8.360 nan 0.000 0.459 99 R N 0.644 121.140 120.500 -0.007 0.000 2.105 99 R HA -0.191 4.150 4.340 0.001 0.000 0.239 99 R C 2.393 178.692 176.300 -0.001 0.000 1.135 99 R CA 1.400 57.497 56.100 -0.004 0.000 0.967 99 R CB -0.177 30.121 30.300 -0.003 0.000 0.861 99 R HN 0.057 nan 8.270 nan 0.000 0.442 100 Q N 0.668 120.467 119.800 -0.002 0.000 2.046 100 Q HA -0.059 4.282 4.340 0.001 0.000 0.200 100 Q C 1.963 177.962 176.000 -0.001 0.000 0.975 100 Q CA 1.977 57.779 55.803 -0.001 0.000 0.836 100 Q CB -0.252 28.485 28.738 -0.002 0.000 0.896 100 Q HN 0.322 nan 8.270 nan 0.000 0.428 101 A N -0.548 122.270 122.820 -0.004 0.000 1.902 101 A HA -0.135 4.186 4.320 0.001 0.000 0.217 101 A C 2.270 179.851 177.584 -0.005 0.000 1.181 101 A CA 1.693 53.728 52.037 -0.005 0.000 0.623 101 A CB -0.869 18.127 19.000 -0.007 0.000 0.818 101 A HN 0.273 nan 8.150 nan 0.000 0.443 102 V N -0.187 119.724 119.914 -0.006 0.000 2.295 102 V HA -0.245 3.875 4.120 0.001 0.000 0.246 102 V C 3.047 179.143 176.094 0.004 0.000 1.049 102 V CA 1.975 64.271 62.300 -0.006 0.000 1.024 102 V CB -1.251 30.567 31.823 -0.009 0.000 0.648 102 V HN 0.610 nan 8.190 nan 0.000 0.447 103 A N -0.345 122.479 122.820 0.007 0.000 1.972 103 A HA -0.231 4.089 4.320 0.001 0.000 0.219 103 A C 1.944 179.534 177.584 0.011 0.000 1.169 103 A CA 1.887 53.931 52.037 0.013 0.000 0.635 103 A CB -0.522 18.485 19.000 0.011 0.000 0.810 103 A HN 0.553 nan 8.150 nan 0.000 0.446 104 D N -0.702 119.702 120.400 0.006 0.000 2.224 104 D HA -0.018 4.623 4.640 0.001 0.000 0.205 104 D C 1.747 178.050 176.300 0.005 0.000 0.965 104 D CA 1.441 55.444 54.000 0.004 0.000 0.852 104 D CB -0.204 40.597 40.800 0.001 0.000 0.947 104 D HN 0.469 nan 8.370 nan 0.000 0.494 105 G N -0.426 108.376 108.800 0.004 0.000 3.192 105 G HA2 0.232 4.193 3.960 0.001 0.000 0.239 105 G HA3 0.232 4.193 3.960 0.001 0.000 0.239 105 G C 0.047 174.953 174.900 0.009 0.000 1.084 105 G CA -0.134 44.967 45.100 0.003 0.000 0.784 105 G HN 0.093 nan 8.290 nan 0.000 0.540 106 L N 1.154 122.387 121.223 0.017 0.000 2.341 106 L HA 0.796 5.137 4.340 0.001 0.000 0.278 106 L C -1.318 175.582 176.870 0.050 0.000 1.005 106 L CA -1.310 53.549 54.840 0.032 0.000 0.818 106 L CB 2.060 44.136 42.059 0.029 0.000 1.259 106 L HN -0.067 nan 8.230 nan 0.000 0.418 107 L N 6.442 127.705 121.223 0.065 0.000 2.333 107 L HA 0.659 5.000 4.340 0.001 0.000 0.280 107 L C -1.296 175.638 176.870 0.107 0.000 1.004 107 L CA -0.120 54.763 54.840 0.071 0.000 0.820 107 L CB 1.386 43.478 42.059 0.055 0.000 1.247 107 L HN 0.565 nan 8.230 nan 0.000 0.416 108 I N 4.745 125.378 120.570 0.105 0.000 2.382 108 I HA 0.372 4.543 4.170 0.001 0.000 0.285 108 I C -0.812 175.337 176.117 0.052 0.000 1.007 108 I CA -0.573 60.794 61.300 0.111 0.000 1.142 108 I CB 1.688 39.785 38.000 0.162 0.000 1.289 108 I HN 0.599 nan 8.210 nan 0.000 0.453 109 Q N 9.229 129.039 119.800 0.018 0.000 2.394 109 Q HA 0.473 4.814 4.340 0.001 0.000 0.259 109 Q C -2.657 173.333 176.000 -0.017 0.000 1.021 109 Q CA -1.913 53.903 55.803 0.021 0.000 0.805 109 Q CB 1.649 30.420 28.738 0.054 0.000 1.226 109 Q HN 0.230 nan 8.270 nan 0.000 0.476 110 P HA 0.077 nan 4.420 nan 0.000 0.271 110 P C -0.531 176.755 177.300 -0.023 0.000 1.216 110 P CA 0.221 63.292 63.100 -0.048 0.000 0.771 110 P CB 0.655 32.335 31.700 -0.034 0.000 0.864 111 L N 2.724 123.913 121.223 -0.057 0.000 3.229 111 L HA 0.338 4.678 4.340 0.001 0.000 0.286 111 L C 0.772 177.567 176.870 -0.126 0.000 1.239 111 L CA -0.391 54.404 54.840 -0.074 0.000 1.035 111 L CB 0.219 42.201 42.059 -0.127 0.000 1.408 111 L HN 0.382 nan 8.230 nan 0.000 0.593 112 I N 1.388 121.901 120.570 -0.094 0.000 2.668 112 I HA 0.101 4.271 4.170 0.001 0.000 0.285 112 I C 1.434 177.502 176.117 -0.080 0.000 1.168 112 I CA 1.375 62.618 61.300 -0.094 0.000 1.424 112 I CB 0.582 38.543 38.000 -0.064 0.000 1.377 112 I HN 0.472 nan 8.210 nan 0.000 0.560 113 G N 4.023 112.763 108.800 -0.100 0.000 2.184 113 G HA2 -0.318 3.643 3.960 0.001 0.000 0.264 113 G HA3 -0.318 3.643 3.960 0.001 0.000 0.264 113 G C 0.884 175.746 174.900 -0.064 0.000 0.975 113 G CA 0.614 45.670 45.100 -0.074 0.000 0.642 113 G HN 0.637 nan 8.290 nan 0.000 0.536 114 S N 0.238 115.884 115.700 -0.089 0.000 2.496 114 S HA 0.280 4.751 4.470 0.001 0.000 0.224 114 S C 1.258 175.798 174.600 -0.100 0.000 0.996 114 S CA 0.575 58.763 58.200 -0.021 0.000 0.927 114 S CB -0.219 63.001 63.200 0.032 0.000 0.774 114 S HN 1.142 nan 8.310 nan 0.000 0.524 115 L N 0.302 121.366 121.223 -0.265 0.000 3.746 115 L HA -0.121 4.220 4.340 0.001 0.000 0.542 115 L C -2.828 173.647 176.870 -0.657 0.000 1.268 115 L CA -0.630 54.005 54.840 -0.342 0.000 0.818 115 L CB -1.685 40.287 42.059 -0.146 0.000 1.472 115 L HN 0.143 nan 8.230 nan 0.000 0.843 116 P HA 0.192 nan 4.420 nan 0.000 0.276 116 P C -0.217 176.523 177.300 -0.934 0.000 1.230 116 P CA 0.003 61.964 63.100 -1.899 0.000 0.776 116 P CB 0.784 31.505 31.700 -1.631 0.000 0.888 117 N N 2.972 121.267 118.700 -0.676 0.000 2.577 117 N HA 0.159 4.899 4.740 0.001 0.000 0.275 117 N C 0.261 175.861 175.510 0.149 0.000 1.091 117 N CA -0.423 52.561 53.050 -0.111 0.000 0.843 117 N CB 0.299 38.781 38.487 -0.007 0.000 1.295 117 N HN 0.275 nan 8.380 nan 0.000 0.530 118 I N 2.263 122.951 120.570 0.197 0.000 2.700 118 I HA -0.125 4.045 4.170 0.001 0.000 0.261 118 I C 0.958 177.233 176.117 0.263 0.000 1.219 118 I CA 0.917 62.396 61.300 0.297 0.000 1.463 118 I CB 0.249 38.407 38.000 0.264 0.000 1.092 118 I HN 0.534 nan 8.210 nan 0.000 0.452 119 M N 0.534 120.237 119.600 0.172 0.000 2.595 119 M HA 0.175 4.656 4.480 0.001 0.000 0.248 119 M C 0.854 177.223 176.300 0.115 0.000 1.119 119 M CA 0.222 55.586 55.300 0.106 0.000 1.079 119 M CB -1.053 31.589 32.600 0.071 0.000 1.472 119 M HN 0.201 nan 8.290 nan 0.000 0.501 120 A N 0.722 123.657 122.820 0.191 0.000 2.290 120 A HA 0.504 4.825 4.320 0.001 0.000 0.310 120 A C -1.646 176.073 177.584 0.226 0.000 1.202 120 A CA -1.299 50.856 52.037 0.196 0.000 0.837 120 A CB 0.402 19.561 19.000 0.264 0.000 1.139 120 A HN 0.097 nan 8.150 nan 0.000 0.509 121 P HA -0.207 nan 4.420 nan 0.000 0.216 121 P C 0.863 178.254 177.300 0.152 0.000 1.157 121 P CA 1.634 64.821 63.100 0.145 0.000 0.880 121 P CB 0.270 32.014 31.700 0.074 0.000 0.791 122 E N -1.673 118.572 120.200 0.076 0.000 2.058 122 E HA -0.199 4.152 4.350 0.001 0.000 0.194 122 E C 1.868 178.383 176.600 -0.142 0.000 0.997 122 E CA 1.436 57.791 56.400 -0.074 0.000 0.801 122 E CB -1.016 28.583 29.700 -0.168 0.000 0.746 122 E HN 0.432 nan 8.360 nan 0.000 0.450 123 W N -0.704 120.656 121.300 0.100 0.000 2.494 123 W HA 0.071 4.732 4.660 0.001 0.000 0.286 123 W C 2.006 178.599 176.519 0.124 0.000 1.218 123 W CA 0.122 57.529 57.345 0.103 0.000 1.313 123 W CB -0.374 29.151 29.460 0.109 0.000 1.105 123 W HN 0.031 nan 8.180 nan 0.000 0.561 124 F N 1.435 121.530 119.950 0.243 0.000 2.134 124 F HA -0.250 4.278 4.527 0.001 0.000 0.299 124 F C 2.263 178.122 175.800 0.099 0.000 1.097 124 F CA 2.176 60.271 58.000 0.158 0.000 1.264 124 F CB -0.653 38.411 39.000 0.108 0.000 1.001 124 F HN -0.209 nan 8.300 nan 0.000 0.479 125 D N 0.031 120.516 120.400 0.141 0.000 2.097 125 D HA -0.159 4.482 4.640 0.001 0.000 0.195 125 D C 2.406 178.652 176.300 -0.089 0.000 0.989 125 D CA 1.598 55.606 54.000 0.013 0.000 0.827 125 D CB -0.658 40.178 40.800 0.060 0.000 0.966 125 D HN 0.422 nan 8.370 nan 0.000 0.456 126 G N 0.915 109.671 108.800 -0.074 0.000 2.418 126 G HA2 -0.182 3.779 3.960 0.001 0.000 0.217 126 G HA3 -0.182 3.779 3.960 0.001 0.000 0.217 126 G C 2.040 176.920 174.900 -0.034 0.000 1.158 126 G CA 0.439 45.486 45.100 -0.087 0.000 0.771 126 G HN 0.309 nan 8.290 nan 0.000 0.545 127 L N 0.134 121.364 121.223 0.011 0.000 2.046 127 L HA -0.033 4.308 4.340 0.001 0.000 0.208 127 L C 2.813 179.608 176.870 -0.126 0.000 1.077 127 L CA 1.478 56.321 54.840 0.005 0.000 0.747 127 L CB -0.310 41.780 42.059 0.052 0.000 0.896 127 L HN 0.211 nan 8.230 nan 0.000 0.432 128 K N 0.367 120.595 120.400 -0.288 0.000 2.057 128 K HA -0.245 4.076 4.320 0.001 0.000 0.207 128 K C 2.356 178.867 176.600 -0.148 0.000 1.049 128 K CA 1.350 57.459 56.287 -0.297 0.000 0.931 128 K CB 0.046 32.275 32.500 -0.453 0.000 0.714 128 K HN -0.020 nan 8.250 nan 0.000 0.440 129 R N 0.701 121.133 120.500 -0.115 0.000 2.096 129 R HA -0.014 4.327 4.340 0.001 0.000 0.235 129 R C 1.799 178.072 176.300 -0.046 0.000 1.127 129 R CA 1.665 57.724 56.100 -0.068 0.000 0.968 129 R CB -0.625 29.640 30.300 -0.058 0.000 0.861 129 R HN 0.288 nan 8.270 nan 0.000 0.440 130 A N -0.463 122.335 122.820 -0.037 0.000 2.119 130 A HA 0.157 4.477 4.320 0.001 0.000 0.217 130 A C 2.083 179.659 177.584 -0.013 0.000 1.153 130 A CA 1.223 53.254 52.037 -0.010 0.000 0.692 130 A CB -0.480 18.533 19.000 0.022 0.000 0.799 130 A HN 0.425 nan 8.150 nan 0.000 0.458 131 A N -0.264 122.535 122.820 -0.035 0.000 2.081 131 A HA 0.150 4.471 4.320 0.001 0.000 0.214 131 A C 0.774 178.339 177.584 -0.032 0.000 1.158 131 A CA -0.107 51.910 52.037 -0.034 0.000 0.724 131 A CB -0.142 18.827 19.000 -0.052 0.000 0.826 131 A HN 0.567 nan 8.150 nan 0.000 0.463 132 E N -0.599 119.580 120.200 -0.035 0.000 2.415 132 E HA 0.324 4.675 4.350 0.001 0.000 0.263 132 E C 1.107 177.694 176.600 -0.021 0.000 0.995 132 E CA 0.541 56.923 56.400 -0.030 0.000 0.915 132 E CB 0.150 29.832 29.700 -0.031 0.000 0.951 132 E HN 0.581 nan 8.360 nan 0.000 0.449 133 G N 3.318 112.105 108.800 -0.020 0.000 2.184 133 G HA2 -0.333 3.628 3.960 0.001 0.000 0.264 133 G HA3 -0.333 3.628 3.960 0.001 0.000 0.264 133 G C 0.269 175.159 174.900 -0.015 0.000 0.975 133 G CA 0.243 45.333 45.100 -0.017 0.000 0.642 133 G HN 0.477 nan 8.290 nan 0.000 0.536 134 R N -0.900 119.590 120.500 -0.017 0.000 2.758 134 R HA 0.686 5.027 4.340 0.001 0.000 0.265 134 R C 1.200 177.487 176.300 -0.022 0.000 1.016 134 R CA -0.557 55.534 56.100 -0.015 0.000 1.040 134 R CB 1.075 31.369 30.300 -0.009 0.000 1.152 134 R HN 0.143 nan 8.270 nan 0.000 0.503 135 R N 0.459 120.945 120.500 -0.024 0.000 2.206 135 R HA 0.171 4.512 4.340 0.001 0.000 0.198 135 R C -0.397 175.878 176.300 -0.043 0.000 0.986 135 R CA 0.479 56.559 56.100 -0.035 0.000 1.029 135 R CB 0.471 30.749 30.300 -0.036 0.000 0.966 135 R HN 0.369 nan 8.270 nan 0.000 0.487 136 L N 0.595 121.797 121.223 -0.035 0.000 2.482 136 L HA 0.458 4.798 4.340 0.001 0.000 0.263 136 L C -1.640 175.222 176.870 -0.013 0.000 0.957 136 L CA -0.598 54.219 54.840 -0.039 0.000 0.836 136 L CB 2.125 44.150 42.059 -0.057 0.000 1.324 136 L HN 0.004 nan 8.230 nan 0.000 0.406 137 M N 5.227 124.821 119.600 -0.010 0.000 2.259 137 M HA 0.702 5.183 4.480 0.001 0.000 0.304 137 M C -1.899 174.415 176.300 0.023 0.000 1.019 137 M CA -0.616 54.692 55.300 0.014 0.000 0.922 137 M CB 1.731 34.330 32.600 -0.003 0.000 1.600 137 M HN 0.409 nan 8.290 nan 0.000 0.433 138 V N 6.509 126.472 119.914 0.083 0.000 2.384 138 V HA 0.461 4.581 4.120 0.001 0.000 0.287 138 V C -0.469 175.698 176.094 0.122 0.000 1.020 138 V CA -0.642 61.732 62.300 0.123 0.000 0.850 138 V CB 1.590 33.524 31.823 0.186 0.000 0.987 138 V HN 0.805 nan 8.190 nan 0.000 0.436 139 L N 4.362 125.583 121.223 -0.003 0.000 2.272 139 L HA 0.628 4.969 4.340 0.001 0.000 0.289 139 L C -0.671 176.236 176.870 0.062 0.000 1.032 139 L CA -0.286 54.416 54.840 -0.230 0.000 0.810 139 L CB 1.488 43.112 42.059 -0.725 0.000 1.205 139 L HN 0.577 nan 8.230 nan 0.000 0.422 140 D N 2.687 123.220 120.400 0.221 0.000 2.389 140 D HA 0.318 4.959 4.640 0.001 0.000 0.256 140 D C -0.329 176.127 176.300 0.259 0.000 1.239 140 D CA -0.214 53.937 54.000 0.251 0.000 0.925 140 D CB 1.355 42.342 40.800 0.313 0.000 1.145 140 D HN 0.579 nan 8.370 nan 0.000 0.542 141 T N 0.205 114.899 114.554 0.233 0.000 2.927 141 T HA 0.275 4.626 4.350 0.001 0.000 0.286 141 T C 1.310 176.201 174.700 0.318 0.000 1.040 141 T CA -0.838 61.376 62.100 0.189 0.000 1.010 141 T CB 1.184 70.024 68.868 -0.047 0.000 1.177 141 T HN 0.118 nan 8.240 nan 0.000 0.546 142 L N 0.765 122.141 121.223 0.254 0.000 2.051 142 L HA -0.074 4.267 4.340 0.001 0.000 0.214 142 L C 2.722 179.756 176.870 0.273 0.000 1.076 142 L CA 2.101 57.053 54.840 0.188 0.000 0.758 142 L CB -0.992 41.011 42.059 -0.093 0.000 0.890 142 L HN 0.857 nan 8.230 nan 0.000 0.433 143 R N -0.279 120.329 120.500 0.181 0.000 2.154 143 R HA -0.157 4.184 4.340 0.001 0.000 0.248 143 R C 1.907 178.122 176.300 -0.141 0.000 1.155 143 R CA 1.383 57.481 56.100 -0.002 0.000 0.979 143 R CB -0.407 29.929 30.300 0.059 0.000 0.869 143 R HN 0.260 nan 8.270 nan 0.000 0.452 144 R N -0.669 119.810 120.500 -0.035 0.000 2.320 144 R HA 0.073 4.413 4.340 0.001 0.000 0.211 144 R C 0.187 176.184 176.300 -0.505 0.000 0.931 144 R CA 0.308 56.249 56.100 -0.264 0.000 1.071 144 R CB 0.028 30.143 30.300 -0.309 0.000 1.025 144 R HN 0.249 nan 8.270 nan 0.000 0.495 145 F N -0.980 118.879 119.950 -0.151 0.000 2.654 145 F HA 0.159 4.687 4.527 0.001 0.000 0.303 145 F C 0.399 176.181 175.800 -0.030 0.000 1.099 145 F CA -0.521 57.400 58.000 -0.132 0.000 1.270 145 F CB 0.240 39.200 39.000 -0.067 0.000 1.024 145 F HN 0.076 nan 8.300 nan 0.000 0.548 146 H N -1.993 117.069 119.070 -0.014 0.000 3.014 146 H HA 0.520 5.077 4.556 0.001 0.000 0.337 146 H C -0.367 174.938 175.328 -0.040 0.000 1.320 146 H CA -1.236 54.800 56.048 -0.021 0.000 1.128 146 H CB 0.754 30.510 29.762 -0.009 0.000 1.862 146 H HN -0.007 nan 8.280 nan 0.000 0.536 147 I N -1.564 119.025 120.570 0.032 0.000 3.833 147 I HA 0.429 4.600 4.170 0.001 0.000 0.328 147 I C -0.663 175.504 176.117 0.084 0.000 1.554 147 I CA -0.522 60.759 61.300 -0.032 0.000 1.116 147 I CB 0.338 38.326 38.000 -0.020 0.000 1.182 147 I HN 0.277 nan 8.210 nan 0.000 0.459 148 E N 1.776 122.172 120.200 0.328 0.000 2.330 148 E HA 0.334 4.685 4.350 0.001 0.000 0.256 148 E C -0.569 176.155 176.600 0.206 0.000 1.146 148 E CA -0.595 55.943 56.400 0.230 0.000 0.945 148 E CB 0.934 30.728 29.700 0.158 0.000 1.182 148 E HN 0.121 nan 8.360 nan 0.000 0.480 149 E N 0.957 121.228 120.200 0.118 0.000 2.130 149 E HA 0.056 4.407 4.350 0.001 0.000 0.284 149 E C 0.052 176.711 176.600 0.097 0.000 1.018 149 E CA 0.154 56.610 56.400 0.093 0.000 0.817 149 E CB 0.397 30.128 29.700 0.051 0.000 1.078 149 E HN 0.294 nan 8.360 nan 0.000 0.396 150 E N 2.960 123.242 120.200 0.137 0.000 2.515 150 E HA -0.105 4.246 4.350 0.001 0.000 0.201 150 E C 0.266 176.892 176.600 0.043 0.000 1.071 150 E CA 0.257 56.712 56.400 0.092 0.000 0.880 150 E CB 0.204 29.995 29.700 0.152 0.000 0.828 150 E HN 0.423 nan 8.360 nan 0.000 0.540 151 N N 0.445 119.172 118.700 0.045 0.000 2.299 151 N HA 0.048 4.789 4.740 0.001 0.000 0.187 151 N C 0.092 175.612 175.510 0.016 0.000 1.099 151 N CA 0.114 53.183 53.050 0.032 0.000 0.867 151 N CB 0.749 39.258 38.487 0.037 0.000 0.974 151 N HN -0.040 nan 8.380 nan 0.000 0.477 152 A N 1.231 124.056 122.820 0.010 0.000 2.279 152 A HA 0.341 4.661 4.320 0.001 0.000 0.306 152 A C 1.354 178.928 177.584 -0.016 0.000 1.300 152 A CA -0.495 51.542 52.037 0.000 0.000 0.925 152 A CB 0.331 19.333 19.000 0.004 0.000 1.152 152 A HN 0.205 nan 8.150 nan 0.000 0.544 153 S N 2.812 118.504 115.700 -0.013 0.000 2.383 153 S HA -0.118 4.352 4.470 0.001 0.000 0.229 153 S C 1.813 176.398 174.600 -0.025 0.000 1.030 153 S CA 1.537 59.725 58.200 -0.019 0.000 1.002 153 S CB -0.631 62.563 63.200 -0.010 0.000 0.829 153 S HN 0.981 nan 8.310 nan 0.000 0.467 154 G N 2.880 111.668 108.800 -0.019 0.000 2.464 154 G HA2 -0.032 3.929 3.960 0.001 0.000 0.214 154 G HA3 -0.032 3.929 3.960 0.001 0.000 0.214 154 G C -0.628 174.253 174.900 -0.031 0.000 1.218 154 G CA 0.878 45.966 45.100 -0.020 0.000 0.794 154 G HN 0.516 nan 8.290 nan 0.000 0.542 155 P HA -0.079 nan 4.420 nan 0.000 0.216 155 P C 2.130 179.377 177.300 -0.088 0.000 1.150 155 P CA 1.192 64.266 63.100 -0.043 0.000 0.837 155 P CB 0.012 31.698 31.700 -0.024 0.000 0.786 156 M N -1.361 118.177 119.600 -0.105 0.000 2.254 156 M HA 0.009 4.489 4.480 0.001 0.000 0.265 156 M C 2.034 178.262 176.300 -0.120 0.000 1.066 156 M CA 1.246 56.447 55.300 -0.165 0.000 1.123 156 M CB -1.914 30.595 32.600 -0.152 0.000 1.388 156 M HN -0.118 nan 8.290 nan 0.000 0.425 157 A N -0.181 122.597 122.820 -0.070 0.000 1.969 157 A HA -0.173 4.148 4.320 0.001 0.000 0.218 157 A C 2.144 179.702 177.584 -0.042 0.000 1.169 157 A CA 1.286 53.297 52.037 -0.043 0.000 0.635 157 A CB -0.489 18.496 19.000 -0.025 0.000 0.810 157 A HN 0.597 nan 8.150 nan 0.000 0.445 158 Q N -0.656 119.112 119.800 -0.053 0.000 2.096 158 Q HA -0.059 4.282 4.340 0.001 0.000 0.197 158 Q C 2.142 178.112 176.000 -0.050 0.000 0.964 158 Q CA 1.395 57.170 55.803 -0.046 0.000 0.838 158 Q CB -0.286 28.425 28.738 -0.045 0.000 0.906 158 Q HN 0.469 nan 8.270 nan 0.000 0.444 159 V N 1.303 121.163 119.914 -0.091 0.000 2.295 159 V HA -0.266 3.855 4.120 0.001 0.000 0.246 159 V C 2.144 178.186 176.094 -0.087 0.000 1.049 159 V CA 1.689 63.923 62.300 -0.110 0.000 1.024 159 V CB -0.431 31.227 31.823 -0.275 0.000 0.648 159 V HN 0.341 nan 8.190 nan 0.000 0.447 160 I N 0.572 121.078 120.570 -0.106 0.000 2.315 160 I HA -0.110 4.061 4.170 0.001 0.000 0.248 160 I C 2.577 178.708 176.117 0.023 0.000 1.117 160 I CA 1.459 62.729 61.300 -0.049 0.000 1.404 160 I CB -0.899 37.083 38.000 -0.030 0.000 1.071 160 I HN 0.406 nan 8.210 nan 0.000 0.419 161 G N 0.861 109.669 108.800 0.014 0.000 2.422 161 G HA2 -0.213 3.748 3.960 0.001 0.000 0.218 161 G HA3 -0.213 3.748 3.960 0.001 0.000 0.218 161 G C 1.823 176.766 174.900 0.072 0.000 1.146 161 G CA 0.349 45.471 45.100 0.037 0.000 0.769 161 G HN 0.286 nan 8.290 nan 0.000 0.547 162 R N -0.526 120.023 120.500 0.082 0.000 2.115 162 R HA 0.118 4.459 4.340 0.001 0.000 0.230 162 R C 2.643 179.108 176.300 0.275 0.000 1.111 162 R CA 0.946 57.169 56.100 0.204 0.000 0.976 162 R CB -0.299 30.129 30.300 0.214 0.000 0.870 162 R HN 0.397 nan 8.270 nan 0.000 0.445 163 M N 0.258 119.951 119.600 0.155 0.000 2.175 163 M HA -0.122 4.359 4.480 0.001 0.000 0.264 163 M C 1.724 178.094 176.300 0.116 0.000 1.063 163 M CA 1.616 56.989 55.300 0.121 0.000 1.119 163 M CB -0.136 32.521 32.600 0.095 0.000 1.377 163 M HN 0.123 nan 8.290 nan 0.000 0.415 164 E N 0.694 120.964 120.200 0.116 0.000 2.106 164 E HA -0.137 4.213 4.350 0.001 0.000 0.192 164 E C 2.135 178.805 176.600 0.116 0.000 0.984 164 E CA 1.197 57.660 56.400 0.105 0.000 0.806 164 E CB -0.194 29.563 29.700 0.095 0.000 0.750 164 E HN 0.503 nan 8.360 nan 0.000 0.458 165 A N 1.471 124.381 122.820 0.150 0.000 1.877 165 A HA -0.176 4.145 4.320 0.001 0.000 0.216 165 A C 2.215 179.892 177.584 0.155 0.000 1.186 165 A CA 1.115 53.258 52.037 0.175 0.000 0.620 165 A CB -0.606 18.545 19.000 0.252 0.000 0.822 165 A HN 0.123 nan 8.150 nan 0.000 0.443 166 I N -0.289 120.365 120.570 0.140 0.000 2.179 166 I HA -0.295 3.875 4.170 0.001 0.000 0.242 166 I C 3.002 179.125 176.117 0.009 0.000 1.088 166 I CA 1.144 62.449 61.300 0.008 0.000 1.357 166 I CB -0.374 37.575 38.000 -0.085 0.000 1.051 166 I HN 0.370 nan 8.210 nan 0.000 0.409 167 A N 0.663 123.501 122.820 0.031 0.000 1.877 167 A HA -0.160 4.160 4.320 0.001 0.000 0.216 167 A C 2.521 180.122 177.584 0.029 0.000 1.186 167 A CA 1.912 53.961 52.037 0.021 0.000 0.620 167 A CB -0.858 18.159 19.000 0.029 0.000 0.822 167 A HN 0.441 nan 8.150 nan 0.000 0.443 168 A N -0.459 122.397 122.820 0.059 0.000 1.930 168 A HA -0.145 4.176 4.320 0.001 0.000 0.217 168 A C 1.843 179.446 177.584 0.032 0.000 1.175 168 A CA 2.092 54.180 52.037 0.085 0.000 0.627 168 A CB -0.563 18.532 19.000 0.157 0.000 0.815 168 A HN 0.539 nan 8.150 nan 0.000 0.443 169 D N -1.075 119.330 120.400 0.009 0.000 2.194 169 D HA -0.097 4.544 4.640 0.001 0.000 0.204 169 D C 2.033 178.320 176.300 -0.023 0.000 0.964 169 D CA 1.899 55.884 54.000 -0.025 0.000 0.846 169 D CB 0.077 40.875 40.800 -0.004 0.000 0.962 169 D HN 0.479 nan 8.370 nan 0.000 0.490 170 T N -4.531 110.013 114.554 -0.018 0.000 3.014 170 T HA 0.332 4.683 4.350 0.001 0.000 0.250 170 T C 1.795 176.482 174.700 -0.021 0.000 1.060 170 T CA 0.686 62.772 62.100 -0.024 0.000 1.040 170 T CB 0.542 69.389 68.868 -0.034 0.000 0.971 170 T HN 0.174 nan 8.240 nan 0.000 0.497 171 G N 0.526 109.317 108.800 -0.014 0.000 2.225 171 G HA2 -0.290 3.671 3.960 0.001 0.000 0.254 171 G HA3 -0.290 3.671 3.960 0.001 0.000 0.254 171 G C 0.431 175.314 174.900 -0.027 0.000 0.988 171 G CA -0.038 45.051 45.100 -0.018 0.000 0.625 171 G HN 0.925 nan 8.290 nan 0.000 0.527 172 C N 2.964 122.248 119.300 -0.026 0.000 2.566 172 C HA 0.689 5.149 4.460 0.001 0.000 0.393 172 C C 1.365 176.336 174.990 -0.032 0.000 1.309 172 C CA 0.217 59.217 59.018 -0.031 0.000 1.801 172 C CB -0.629 27.095 27.740 -0.028 0.000 2.493 172 C HN 0.553 nan 8.230 nan 0.000 0.575 173 S N 5.266 120.938 115.700 -0.047 0.000 2.593 173 S HA 0.499 4.970 4.470 0.001 0.000 0.269 173 S C -0.256 174.318 174.600 -0.044 0.000 1.334 173 S CA -0.097 58.068 58.200 -0.059 0.000 1.015 173 S CB 0.443 63.580 63.200 -0.105 0.000 0.912 173 S HN 0.715 nan 8.310 nan 0.000 0.541 174 I N 1.918 122.470 120.570 -0.029 0.000 2.499 174 I HA 0.395 4.566 4.170 0.001 0.000 0.288 174 I C -1.149 174.970 176.117 0.004 0.000 1.048 174 I CA -0.652 60.648 61.300 -0.000 0.000 1.062 174 I CB 1.964 39.986 38.000 0.038 0.000 1.238 174 I HN 0.231 nan 8.210 nan 0.000 0.426 175 V N 6.698 126.610 119.914 -0.004 0.000 2.487 175 V HA 0.455 4.576 4.120 0.001 0.000 0.298 175 V C -0.586 175.530 176.094 0.037 0.000 1.028 175 V CA -0.614 61.667 62.300 -0.031 0.000 0.860 175 V CB 1.567 33.366 31.823 -0.040 0.000 0.991 175 V HN 0.520 nan 8.190 nan 0.000 0.427 176 F N 4.371 124.343 119.950 0.037 0.000 2.492 176 F HA 0.845 5.372 4.527 0.001 0.000 0.327 176 F C -0.652 175.190 175.800 0.070 0.000 1.079 176 F CA -1.332 56.671 58.000 0.005 0.000 0.967 176 F CB 0.906 39.883 39.000 -0.037 0.000 1.169 176 F HN 0.201 nan 8.300 nan 0.000 0.472 177 L N 2.975 124.371 121.223 0.289 0.000 2.343 177 L HA 0.459 4.800 4.340 0.001 0.000 0.275 177 L C -0.519 176.537 176.870 0.310 0.000 1.056 177 L CA -0.686 54.273 54.840 0.198 0.000 0.804 177 L CB 1.363 43.488 42.059 0.111 0.000 1.203 177 L HN 0.805 nan 8.230 nan 0.000 0.440 178 H N 2.226 121.357 119.070 0.101 0.000 2.877 178 H HA 0.279 4.836 4.556 0.001 0.000 0.347 178 H C -1.177 174.183 175.328 0.053 0.000 1.042 178 H CA -0.827 55.285 56.048 0.107 0.000 1.276 178 H CB 1.485 31.411 29.762 0.273 0.000 1.681 178 H HN 0.582 nan 8.280 nan 0.000 0.521 179 H N 2.915 121.857 119.070 -0.214 0.000 2.690 179 H HA 0.546 5.103 4.556 0.001 0.000 0.314 179 H C -0.245 174.793 175.328 -0.484 0.000 1.069 179 H CA 0.473 56.387 56.048 -0.224 0.000 1.436 179 H CB 1.241 30.950 29.762 -0.088 0.000 1.462 179 H HN 0.748 nan 8.280 nan 0.000 0.511 202 L N 0.994 122.202 121.223 -0.024 0.000 2.017 202 L HA -0.019 4.321 4.340 0.001 0.000 0.208 202 L C 2.655 179.551 176.870 0.043 0.000 1.073 202 L CA 2.550 57.370 54.840 -0.034 0.000 0.745 202 L CB -0.742 41.225 42.059 -0.152 0.000 0.894 202 L HN 0.786 nan 8.230 nan 0.000 0.432 203 V N -0.139 119.802 119.914 0.045 0.000 2.469 203 V HA -0.298 3.823 4.120 0.001 0.000 0.251 203 V C 1.984 178.097 176.094 0.032 0.000 1.064 203 V CA 2.041 64.369 62.300 0.046 0.000 1.066 203 V CB -0.402 31.439 31.823 0.030 0.000 0.667 203 V HN 0.472 nan 8.190 nan 0.000 0.461 204 D N 0.074 120.487 120.400 0.023 0.000 2.218 204 D HA -0.130 4.511 4.640 0.001 0.000 0.204 204 D C 1.817 178.131 176.300 0.024 0.000 0.976 204 D CA 1.533 55.542 54.000 0.016 0.000 0.853 204 D CB -0.435 40.371 40.800 0.009 0.000 0.939 204 D HN 0.639 nan 8.370 nan 0.000 0.481 205 N N -0.382 118.339 118.700 0.035 0.000 2.336 205 N HA 0.034 4.775 4.740 0.001 0.000 0.189 205 N C -0.241 175.317 175.510 0.079 0.000 1.113 205 N CA -0.136 52.942 53.050 0.046 0.000 0.858 205 N CB 0.894 39.400 38.487 0.031 0.000 0.970 205 N HN 0.033 nan 8.380 nan 0.000 0.471 206 I N 0.304 120.926 120.570 0.087 0.000 2.530 206 I HA 0.227 4.398 4.170 0.001 0.000 0.297 206 I C 1.029 177.192 176.117 0.077 0.000 1.011 206 I CA -0.382 60.982 61.300 0.107 0.000 1.107 206 I CB 1.905 39.973 38.000 0.115 0.000 1.285 206 I HN -0.041 nan 8.210 nan 0.000 0.436 207 R N 2.668 123.232 120.500 0.106 0.000 2.308 207 R HA 0.077 4.418 4.340 0.001 0.000 0.202 207 R C -0.612 175.779 176.300 0.152 0.000 0.898 207 R CA 0.263 56.422 56.100 0.099 0.000 1.046 207 R CB 0.612 30.975 30.300 0.104 0.000 1.026 207 R HN 0.607 nan 8.270 nan 0.000 0.512 208 W N 1.707 122.991 121.300 -0.028 0.000 2.781 208 W HA 0.314 4.974 4.660 0.001 0.000 0.333 208 W C -1.321 175.152 176.519 -0.075 0.000 1.047 208 W CA -0.539 56.779 57.345 -0.045 0.000 1.236 208 W CB 1.384 30.825 29.460 -0.033 0.000 1.394 208 W HN -0.227 nan 8.180 nan 0.000 0.466 209 Q N 4.414 123.788 119.800 -0.710 0.000 2.289 209 Q HA 0.543 4.884 4.340 0.001 0.000 0.270 209 Q C -1.028 174.395 176.000 -0.962 0.000 1.038 209 Q CA -0.448 54.965 55.803 -0.650 0.000 0.812 209 Q CB 2.113 30.683 28.738 -0.280 0.000 1.300 209 Q HN 0.533 nan 8.270 nan 0.000 0.427 210 S N 2.105 117.294 115.700 -0.851 0.000 2.677 210 S HA 0.866 5.337 4.470 0.001 0.000 0.304 210 S C -1.068 173.412 174.600 -0.200 0.000 1.108 210 S CA -0.505 57.289 58.200 -0.677 0.000 0.944 210 S CB 1.354 64.192 63.200 -0.602 0.000 1.127 210 S HN 0.659 nan 8.310 nan 0.000 0.511 211 Y N -1.341 118.819 120.300 -0.234 0.000 2.638 211 Y HA 0.848 5.399 4.550 0.001 0.000 0.335 211 Y C -2.142 173.805 175.900 0.078 0.000 1.155 211 Y CA -1.588 56.476 58.100 -0.059 0.000 1.046 211 Y CB 0.639 39.031 38.460 -0.114 0.000 1.303 211 Y HN 0.654 nan 8.280 nan 0.000 0.460 212 L N 2.140 123.529 121.223 0.278 0.000 2.386 212 L HA 0.748 5.089 4.340 0.001 0.000 0.271 212 L C -0.765 176.267 176.870 0.271 0.000 0.993 212 L CA -0.369 54.614 54.840 0.239 0.000 0.819 212 L CB 2.084 44.272 42.059 0.214 0.000 1.294 212 L HN 0.807 nan 8.230 nan 0.000 0.414 213 S N 1.897 117.725 115.700 0.214 0.000 2.776 213 S HA 0.553 5.023 4.470 0.001 0.000 0.284 213 S C -0.661 174.036 174.600 0.162 0.000 1.160 213 S CA -0.430 57.874 58.200 0.172 0.000 1.051 213 S CB 0.768 64.067 63.200 0.165 0.000 1.037 213 S HN 0.622 nan 8.310 nan 0.000 0.485 214 S N 4.368 120.171 115.700 0.170 0.000 2.563 214 S HA 0.126 4.597 4.470 0.001 0.000 0.284 214 S C 0.443 175.213 174.600 0.283 0.000 1.331 214 S CA -0.090 58.237 58.200 0.212 0.000 1.047 214 S CB 0.221 63.507 63.200 0.143 0.000 0.859 214 S HN 0.847 nan 8.310 nan 0.000 0.514 215 M N 3.881 123.719 119.600 0.397 0.000 2.246 215 M HA 0.055 4.535 4.480 0.001 0.000 0.350 215 M C 0.525 176.975 176.300 0.250 0.000 1.406 215 M CA -0.116 55.444 55.300 0.432 0.000 1.089 215 M CB 0.094 32.893 32.600 0.332 0.000 1.782 215 M HN 0.826 nan 8.290 nan 0.000 0.457 216 T N 1.576 116.271 114.554 0.236 0.000 2.874 216 T HA 0.274 4.624 4.350 0.001 0.000 0.281 216 T C 0.986 175.758 174.700 0.120 0.000 0.994 216 T CA -0.680 61.511 62.100 0.152 0.000 1.015 216 T CB 1.309 70.260 68.868 0.137 0.000 1.028 216 T HN 0.744 nan 8.240 nan 0.000 0.523 217 S N 0.766 116.516 115.700 0.083 0.000 2.383 217 S HA -0.100 4.371 4.470 0.001 0.000 0.229 217 S C 2.433 177.067 174.600 0.058 0.000 1.030 217 S CA 1.195 59.432 58.200 0.061 0.000 1.002 217 S CB -0.978 62.248 63.200 0.044 0.000 0.829 217 S HN 0.883 nan 8.310 nan 0.000 0.467 218 A N 1.429 124.289 122.820 0.067 0.000 1.877 218 A HA -0.138 4.182 4.320 0.001 0.000 0.216 218 A C 1.994 179.627 177.584 0.082 0.000 1.186 218 A CA 1.506 53.578 52.037 0.059 0.000 0.620 218 A CB -0.555 18.483 19.000 0.062 0.000 0.822 218 A HN 0.537 nan 8.150 nan 0.000 0.443 219 E N -0.313 119.979 120.200 0.152 0.000 2.150 219 E HA -0.048 4.303 4.350 0.001 0.000 0.193 219 E C 2.267 178.967 176.600 0.167 0.000 0.985 219 E CA 0.769 57.322 56.400 0.255 0.000 0.814 219 E CB -0.261 29.689 29.700 0.417 0.000 0.752 219 E HN 0.624 nan 8.360 nan 0.000 0.466 220 A N 1.571 124.434 122.820 0.073 0.000 1.883 220 A HA -0.268 4.053 4.320 0.001 0.000 0.217 220 A C 1.932 179.506 177.584 -0.017 0.000 1.186 220 A CA 1.630 53.666 52.037 -0.003 0.000 0.624 220 A CB -0.442 18.570 19.000 0.020 0.000 0.822 220 A HN 0.178 nan 8.150 nan 0.000 0.444 221 E N -0.869 119.324 120.200 -0.011 0.000 2.077 221 E HA -0.225 4.126 4.350 0.001 0.000 0.193 221 E C 2.022 178.563 176.600 -0.098 0.000 0.989 221 E CA 1.242 57.616 56.400 -0.043 0.000 0.800 221 E CB -0.145 29.536 29.700 -0.032 0.000 0.746 221 E HN 0.658 nan 8.360 nan 0.000 0.452 222 E N -0.014 120.113 120.200 -0.122 0.000 2.204 222 E HA -0.171 4.180 4.350 0.001 0.000 0.195 222 E C 0.472 176.727 176.600 -0.576 0.000 0.990 222 E CA 1.024 57.235 56.400 -0.315 0.000 0.821 222 E CB -0.072 29.451 29.700 -0.295 0.000 0.750 222 E HN 0.323 nan 8.360 nan 0.000 0.477 223 W N -0.510 120.674 121.300 -0.192 0.000 2.926 223 W HA 0.422 5.083 4.660 0.001 0.000 0.419 223 W C 0.911 177.273 176.519 -0.261 0.000 0.993 223 W CA 0.093 57.274 57.345 -0.273 0.000 2.025 223 W CB 0.516 29.678 29.460 -0.498 0.000 1.152 223 W HN 0.155 nan 8.180 nan 0.000 0.659 224 G N 1.144 109.899 108.800 -0.075 0.000 2.249 224 G HA2 -0.269 3.692 3.960 0.001 0.000 0.273 224 G HA3 -0.269 3.692 3.960 0.001 0.000 0.273 224 G C -0.340 174.515 174.900 -0.075 0.000 1.036 224 G CA 0.245 45.304 45.100 -0.068 0.000 0.824 224 G HN 0.107 nan 8.290 nan 0.000 0.504 225 V N 1.422 121.278 119.914 -0.096 0.000 2.370 225 V HA 0.438 4.558 4.120 0.001 0.000 0.283 225 V C 0.331 176.413 176.094 -0.021 0.000 1.023 225 V CA -0.408 61.831 62.300 -0.101 0.000 0.857 225 V CB 1.544 33.218 31.823 -0.248 0.000 0.985 225 V HN 0.539 nan 8.190 nan 0.000 0.443 226 D N 2.756 123.167 120.400 0.018 0.000 2.362 226 D HA 0.190 4.831 4.640 0.001 0.000 0.242 226 D C -0.018 176.320 176.300 0.062 0.000 1.132 226 D CA -0.448 53.571 54.000 0.033 0.000 0.907 226 D CB 0.525 41.346 40.800 0.036 0.000 1.195 226 D HN 0.490 nan 8.370 nan 0.000 0.429 227 D N -0.595 119.836 120.400 0.051 0.000 2.325 227 D HA 0.067 4.708 4.640 0.001 0.000 0.237 227 D C 0.139 176.489 176.300 0.082 0.000 1.328 227 D CA 0.621 54.658 54.000 0.061 0.000 0.918 227 D CB 0.275 41.100 40.800 0.042 0.000 1.156 227 D HN 0.620 nan 8.370 nan 0.000 0.485 228 D N -1.710 118.737 120.400 0.077 0.000 2.394 228 D HA -0.199 4.442 4.640 0.001 0.000 0.169 228 D C 0.760 177.158 176.300 0.164 0.000 1.214 228 D CA 1.140 55.195 54.000 0.091 0.000 1.131 228 D CB -0.491 40.361 40.800 0.087 0.000 1.157 228 D HN 0.292 nan 8.370 nan 0.000 0.455 229 Q N -0.777 119.153 119.800 0.217 0.000 2.280 229 Q HA 0.179 4.520 4.340 0.001 0.000 0.228 229 Q C 1.855 178.129 176.000 0.455 0.000 0.857 229 Q CA 0.577 56.630 55.803 0.416 0.000 0.939 229 Q CB 0.435 29.387 28.738 0.357 0.000 1.114 229 Q HN 0.655 nan 8.270 nan 0.000 0.514 230 R N 1.436 122.098 120.500 0.270 0.000 2.241 230 R HA -0.074 4.267 4.340 0.001 0.000 0.224 230 R C 1.733 178.157 176.300 0.206 0.000 1.101 230 R CA 1.056 57.327 56.100 0.286 0.000 0.995 230 R CB -0.443 29.949 30.300 0.153 0.000 0.870 230 R HN 0.118 nan 8.270 nan 0.000 0.463 231 R N -0.005 120.484 120.500 -0.018 0.000 2.241 231 R HA -0.061 4.279 4.340 0.001 0.000 0.224 231 R C 0.604 176.664 176.300 -0.401 0.000 1.101 231 R CA 1.171 57.114 56.100 -0.262 0.000 0.995 231 R CB -0.419 29.585 30.300 -0.492 0.000 0.870 231 R HN 0.292 nan 8.270 nan 0.000 0.463 232 F N 0.002 119.917 119.950 -0.059 0.000 2.693 232 F HA 0.347 4.875 4.527 0.001 0.000 0.303 232 F C -0.076 175.357 175.800 -0.612 0.000 1.097 232 F CA -0.468 57.319 58.000 -0.354 0.000 1.330 232 F CB 0.343 39.012 39.000 -0.552 0.000 1.067 232 F HN -0.172 nan 8.300 nan 0.000 0.565 233 F N -0.601 119.468 119.950 0.198 0.000 2.551 233 F HA 0.649 5.177 4.527 0.001 0.000 0.316 233 F C -0.410 175.602 175.800 0.353 0.000 1.089 233 F CA -1.526 56.620 58.000 0.243 0.000 0.915 233 F CB 1.960 41.009 39.000 0.082 0.000 1.186 233 F HN -0.452 nan 8.300 nan 0.000 0.456 234 V N 3.746 124.031 119.914 0.619 0.000 2.888 234 V HA 0.648 4.769 4.120 0.001 0.000 0.309 234 V C -1.297 174.958 176.094 0.269 0.000 1.114 234 V CA -0.757 61.810 62.300 0.445 0.000 0.940 234 V CB 2.225 34.226 31.823 0.296 0.000 1.021 234 V HN 0.826 nan 8.190 nan 0.000 0.426 235 R N 4.601 125.008 120.500 -0.155 0.000 2.604 235 R HA 0.728 5.068 4.340 0.001 0.000 0.287 235 R C -1.472 174.671 176.300 -0.262 0.000 0.970 235 R CA -0.528 55.192 56.100 -0.633 0.000 0.946 235 R CB 1.925 31.378 30.300 -1.411 0.000 1.127 235 R HN 0.565 nan 8.270 nan 0.000 0.473 236 F N 0.627 120.259 119.950 -0.529 0.000 2.540 236 F HA 0.758 5.286 4.527 0.001 0.000 0.317 236 F C -0.761 174.715 175.800 -0.540 0.000 1.104 236 F CA -0.348 57.383 58.000 -0.449 0.000 0.913 236 F CB 2.425 41.376 39.000 -0.081 0.000 1.170 236 F HN 0.853 nan 8.300 nan 0.000 0.450 237 G N 2.996 110.754 108.800 -1.736 0.000 2.649 237 G HA2 0.521 4.481 3.960 0.001 0.000 0.290 237 G HA3 0.521 4.481 3.960 0.001 0.000 0.290 237 G C -2.397 171.766 174.900 -1.229 0.000 1.426 237 G CA -0.803 43.551 45.100 -1.243 0.000 0.794 237 G HN 0.571 nan 8.290 nan 0.000 0.483 238 V N 1.667 121.236 119.914 -0.575 0.000 2.333 238 V HA 0.334 4.455 4.120 0.001 0.000 0.274 238 V C 1.227 177.183 176.094 -0.229 0.000 1.028 238 V CA 0.323 62.310 62.300 -0.522 0.000 0.851 238 V CB 0.958 32.540 31.823 -0.402 0.000 1.000 238 V HN 0.977 nan 8.190 nan 0.000 0.456 239 S N 3.239 118.843 115.700 -0.160 0.000 2.478 239 S HA 0.159 4.630 4.470 0.001 0.000 0.222 239 S C 0.598 175.105 174.600 -0.156 0.000 1.008 239 S CA 0.053 58.212 58.200 -0.069 0.000 0.928 239 S CB 0.181 63.352 63.200 -0.048 0.000 0.781 239 S HN 0.636 nan 8.310 nan 0.000 0.518 240 K N 0.431 120.675 120.400 -0.260 0.000 2.581 240 K HA 0.662 4.982 4.320 0.001 0.000 0.249 240 K C -1.867 174.600 176.600 -0.221 0.000 0.966 240 K CA -0.357 55.809 56.287 -0.202 0.000 0.811 240 K CB 1.801 34.206 32.500 -0.158 0.000 1.223 240 K HN 0.253 nan 8.250 nan 0.000 0.438 241 A N 3.052 125.810 122.820 -0.103 0.000 2.589 241 A HA 0.401 4.721 4.320 0.001 0.000 0.296 241 A C -0.930 176.617 177.584 -0.062 0.000 1.062 241 A CA -0.754 51.284 52.037 0.001 0.000 0.686 241 A CB 1.387 20.422 19.000 0.058 0.000 1.282 241 A HN 0.801 nan 8.150 nan 0.000 0.404 242 N N -0.711 117.907 118.700 -0.137 0.000 2.407 242 N HA 0.175 4.916 4.740 0.001 0.000 0.182 242 N C -0.818 174.305 175.510 -0.645 0.000 1.079 242 N CA 1.141 53.904 53.050 -0.479 0.000 0.882 242 N CB 0.360 38.370 38.487 -0.795 0.000 1.106 242 N HN 0.664 nan 8.380 nan 0.000 0.461 243 Y N -0.154 120.248 120.300 0.169 0.000 2.602 243 Y HA 0.614 5.165 4.550 0.001 0.000 0.342 243 Y C 0.897 176.924 175.900 0.211 0.000 1.029 243 Y CA -0.871 57.352 58.100 0.206 0.000 1.080 243 Y CB 1.618 40.230 38.460 0.252 0.000 1.284 243 Y HN 0.115 nan 8.280 nan 0.000 0.485 244 G N 0.095 109.102 108.800 0.345 0.000 2.663 244 G HA2 0.362 4.323 3.960 0.001 0.000 0.686 244 G HA3 0.362 4.323 3.960 0.001 0.000 0.686 244 G C -0.935 173.986 174.900 0.035 0.000 1.288 244 G CA -0.718 44.417 45.100 0.060 0.000 0.836 244 G HN 1.081 nan 8.290 nan 0.000 0.584 245 A N 0.918 123.729 122.820 -0.016 0.000 2.351 245 A HA 0.783 5.104 4.320 0.001 0.000 0.257 245 A C -1.423 176.183 177.584 0.036 0.000 1.087 245 A CA -0.442 51.607 52.037 0.019 0.000 0.798 245 A CB -0.260 18.748 19.000 0.014 0.000 1.033 245 A HN 0.780 nan 8.150 nan 0.000 0.488 246 P HA 0.119 nan 4.420 nan 0.000 0.264 246 P C -0.973 176.381 177.300 0.091 0.000 1.183 246 P CA 0.566 63.697 63.100 0.051 0.000 0.763 246 P CB 0.084 31.794 31.700 0.018 0.000 0.807 247 F N 3.032 122.951 119.950 -0.053 0.000 2.402 247 F HA 0.588 5.115 4.527 0.001 0.000 0.355 247 F C -0.060 175.688 175.800 -0.085 0.000 1.123 247 F CA -0.902 57.063 58.000 -0.058 0.000 1.021 247 F CB 0.729 39.695 39.000 -0.057 0.000 1.160 247 F HN 0.337 nan 8.300 nan 0.000 0.451 248 A N 4.598 127.098 122.820 -0.535 0.000 2.388 248 A HA 0.284 4.605 4.320 0.001 0.000 0.257 248 A C -0.245 177.018 177.584 -0.536 0.000 1.095 248 A CA -0.597 51.194 52.037 -0.409 0.000 0.791 248 A CB 0.006 18.821 19.000 -0.308 0.000 1.029 248 A HN 0.732 nan 8.150 nan 0.000 0.489 249 D N 0.927 121.135 120.400 -0.320 0.000 2.449 249 D HA 0.241 4.882 4.640 0.001 0.000 0.236 249 D C 0.301 176.341 176.300 -0.432 0.000 1.149 249 D CA 1.038 54.824 54.000 -0.357 0.000 0.878 249 D CB 0.355 40.968 40.800 -0.311 0.000 1.198 249 D HN 0.466 nan 8.370 nan 0.000 0.446 250 R N 1.016 121.227 120.500 -0.481 0.000 2.670 250 R HA 0.413 4.753 4.340 0.001 0.000 0.289 250 R C -0.868 174.951 176.300 -0.801 0.000 0.965 250 R CA -0.840 54.919 56.100 -0.568 0.000 0.899 250 R CB 1.582 31.573 30.300 -0.516 0.000 1.173 250 R HN 0.410 nan 8.270 nan 0.000 0.456 251 W N 3.002 123.963 121.300 -0.565 0.000 2.391 251 W HA 0.408 5.069 4.660 0.001 0.000 0.311 251 W C -0.560 175.771 176.519 -0.314 0.000 1.087 251 W CA -0.268 56.826 57.345 -0.417 0.000 1.209 251 W CB 0.913 30.136 29.460 -0.395 0.000 1.273 251 W HN 0.388 nan 8.180 nan 0.000 0.482 252 F N 2.676 122.861 119.950 0.391 0.000 2.508 252 F HA 0.507 5.035 4.527 0.001 0.000 0.325 252 F C 0.402 176.381 175.800 0.299 0.000 1.090 252 F CA -1.482 56.679 58.000 0.270 0.000 0.945 252 F CB 1.695 40.779 39.000 0.140 0.000 1.156 252 F HN 0.105 nan 8.300 nan 0.000 0.463 253 R N 2.465 123.211 120.500 0.410 0.000 2.407 253 R HA 0.469 4.810 4.340 0.001 0.000 0.303 253 R C -0.767 175.569 176.300 0.059 0.000 0.981 253 R CA -0.738 55.379 56.100 0.029 0.000 0.905 253 R CB 0.993 31.273 30.300 -0.032 0.000 1.099 253 R HN 0.731 nan 8.270 nan 0.000 0.459 254 R N 3.164 123.617 120.500 -0.077 0.000 2.220 254 R HA 0.164 4.505 4.340 0.001 0.000 0.340 254 R C -0.515 175.781 176.300 -0.006 0.000 1.076 254 R CA -0.435 55.689 56.100 0.040 0.000 0.920 254 R CB 0.567 30.903 30.300 0.059 0.000 1.062 254 R HN 0.607 nan 8.270 nan 0.000 0.469 255 H N 0.195 119.266 119.070 0.003 0.000 2.437 255 H HA 0.107 4.664 4.556 0.001 0.000 0.338 255 H C -0.159 175.201 175.328 0.053 0.000 1.495 255 H CA -0.350 55.712 56.048 0.024 0.000 1.453 255 H CB 0.568 30.370 29.762 0.067 0.000 1.707 255 H HN 0.385 nan 8.280 nan 0.000 0.655 256 D N -0.106 120.415 120.400 0.203 0.000 2.571 256 D HA 0.154 4.794 4.640 0.001 0.000 0.231 256 D C 1.335 177.717 176.300 0.136 0.000 1.133 256 D CA 1.674 55.759 54.000 0.141 0.000 0.862 256 D CB 0.163 41.037 40.800 0.123 0.000 1.179 256 D HN 0.842 nan 8.370 nan 0.000 0.474 257 G N 1.480 110.345 108.800 0.109 0.000 2.189 257 G HA2 -0.193 3.768 3.960 0.001 0.000 0.267 257 G HA3 -0.193 3.768 3.960 0.001 0.000 0.267 257 G C 1.104 176.047 174.900 0.072 0.000 0.975 257 G CA 0.514 45.672 45.100 0.096 0.000 0.644 257 G HN 1.440 nan 8.290 nan 0.000 0.537 258 G N -2.316 106.527 108.800 0.073 0.000 2.176 258 G HA2 -0.053 3.908 3.960 0.001 0.000 0.253 258 G HA3 -0.053 3.908 3.960 0.001 0.000 0.253 258 G C 0.643 175.549 174.900 0.010 0.000 0.979 258 G CA 0.543 45.672 45.100 0.047 0.000 0.641 258 G HN 1.711 nan 8.290 nan 0.000 0.530 259 V N 1.964 121.871 119.914 -0.012 0.000 2.644 259 V HA 0.239 4.360 4.120 0.001 0.000 0.305 259 V C 1.210 177.227 176.094 -0.128 0.000 1.053 259 V CA 0.601 62.810 62.300 -0.151 0.000 1.186 259 V CB 0.902 32.525 31.823 -0.334 0.000 0.895 259 V HN 0.368 nan 8.190 nan 0.000 0.490 260 L N 6.410 127.496 121.223 -0.228 0.000 2.289 260 L HA 0.593 4.933 4.340 0.001 0.000 0.285 260 L C 0.104 176.791 176.870 -0.304 0.000 1.049 260 L CA -0.285 54.420 54.840 -0.225 0.000 0.804 260 L CB 1.004 42.811 42.059 -0.420 0.000 1.195 260 L HN 0.621 nan 8.230 nan 0.000 0.428 261 K N 3.130 123.493 120.400 -0.062 0.000 2.508 261 K HA 0.454 4.774 4.320 0.001 0.000 0.260 261 K C -2.676 174.111 176.600 0.312 0.000 0.949 261 K CA -1.990 54.295 56.287 -0.004 0.000 0.834 261 K CB 2.289 34.717 32.500 -0.119 0.000 1.365 261 K HN 0.169 nan 8.250 nan 0.000 0.437 262 P HA -0.095 nan 4.420 nan 0.000 0.260 262 P C -1.139 176.353 177.300 0.321 0.000 1.172 262 P CA 0.312 63.650 63.100 0.395 0.000 0.760 262 P CB 0.470 32.318 31.700 0.246 0.000 0.773 263 A N 3.762 126.779 122.820 0.328 0.000 2.340 263 A HA 0.356 4.676 4.320 0.001 0.000 0.268 263 A C -0.157 177.526 177.584 0.166 0.000 1.100 263 A CA -0.374 51.850 52.037 0.311 0.000 0.803 263 A CB 0.383 19.634 19.000 0.418 0.000 1.043 263 A HN 0.371 nan 8.150 nan 0.000 0.488 264 V N 4.115 124.118 119.914 0.148 0.000 2.288 264 V HA 0.321 4.442 4.120 0.001 0.000 0.266 264 V C -0.198 175.907 176.094 0.019 0.000 1.048 264 V CA 0.216 62.563 62.300 0.079 0.000 0.842 264 V CB -0.646 31.229 31.823 0.087 0.000 1.064 264 V HN 0.657 nan 8.190 nan 0.000 0.472 265 L N 3.837 125.040 121.223 -0.032 0.000 2.341 265 L HA 0.709 5.050 4.340 0.001 0.000 0.267 265 L C -0.221 176.717 176.870 0.114 0.000 1.009 265 L CA -0.661 54.145 54.840 -0.058 0.000 0.819 265 L CB 2.758 44.625 42.059 -0.319 0.000 1.323 265 L HN 0.442 nan 8.230 nan 0.000 0.425 266 E N 1.136 121.437 120.200 0.168 0.000 2.234 266 E HA 0.374 4.725 4.350 0.001 0.000 0.266 266 E C -1.094 175.589 176.600 0.139 0.000 0.877 266 E CA -1.060 55.443 56.400 0.172 0.000 0.758 266 E CB 2.880 32.617 29.700 0.061 0.000 1.170 266 E HN 0.311 nan 8.360 nan 0.000 0.415 267 R N 1.795 122.301 120.500 0.010 0.000 2.585 267 R HA -0.053 4.287 4.340 0.001 0.000 0.275 267 R C -0.059 176.085 176.300 -0.261 0.000 1.018 267 R CA 0.444 56.295 56.100 -0.414 0.000 1.072 267 R CB 0.411 30.458 30.300 -0.422 0.000 0.953 267 R HN 0.319 nan 8.270 nan 0.000 0.419 268 Q N 3.916 123.522 119.800 -0.322 0.000 3.006 268 Q HA 0.063 4.404 4.340 0.001 0.000 0.260 268 Q C 0.433 176.321 176.000 -0.187 0.000 1.356 268 Q CA -0.034 55.650 55.803 -0.199 0.000 1.070 268 Q CB 0.716 29.347 28.738 -0.178 0.000 1.507 268 Q HN 0.532 nan 8.270 nan 0.000 0.568 269 R N 0.818 121.224 120.500 -0.156 0.000 2.115 269 R HA -0.142 4.199 4.340 0.001 0.000 0.239 269 R C 0.383 176.623 176.300 -0.100 0.000 1.133 269 R CA 1.515 57.539 56.100 -0.127 0.000 0.935 269 R CB 0.005 30.250 30.300 -0.092 0.000 0.853 269 R HN 0.162 nan 8.270 nan 0.000 0.433 270 K N 1.455 121.806 120.400 -0.081 0.000 2.253 270 K HA 0.183 4.504 4.320 0.001 0.000 0.277 270 K C -0.372 176.188 176.600 -0.067 0.000 1.053 270 K CA -0.269 55.980 56.287 -0.064 0.000 0.892 270 K CB 1.706 34.177 32.500 -0.048 0.000 1.102 270 K HN 0.196 nan 8.250 nan 0.000 0.469 271 S N 2.162 117.823 115.700 -0.065 0.000 2.566 271 S HA -0.001 4.470 4.470 0.001 0.000 0.280 271 S C 0.782 175.354 174.600 -0.048 0.000 1.343 271 S CA -0.156 58.007 58.200 -0.061 0.000 1.036 271 S CB 0.892 64.060 63.200 -0.053 0.000 0.866 271 S HN 0.568 nan 8.310 nan 0.000 0.526 272 K N 1.445 121.819 120.400 -0.045 0.000 2.365 272 K HA 0.176 4.496 4.320 0.001 0.000 0.197 272 K C 1.152 177.737 176.600 -0.026 0.000 1.042 272 K CA 0.668 56.935 56.287 -0.034 0.000 0.987 272 K CB -0.087 32.395 32.500 -0.031 0.000 0.779 272 K HN 0.818 nan 8.250 nan 0.000 0.484 273 G N 0.312 109.096 108.800 -0.027 0.000 2.899 273 G HA2 0.252 4.212 3.960 0.001 0.000 0.137 273 G HA3 0.252 4.212 3.960 0.001 0.000 0.137 273 G C -1.451 173.435 174.900 -0.023 0.000 1.198 273 G CA -0.259 44.828 45.100 -0.021 0.000 1.126 273 G HN -0.021 nan 8.290 nan 0.000 0.589 274 V N 0.702 120.604 119.914 -0.019 0.000 2.304 274 V HA 0.665 4.786 4.120 0.001 0.000 0.278 274 V C -1.752 174.332 176.094 -0.017 0.000 1.018 274 V CA -1.468 60.821 62.300 -0.019 0.000 0.814 274 V CB -0.232 31.583 31.823 -0.014 0.000 1.021 274 V HN 0.517 nan 8.190 nan 0.000 0.440 275 P HA 0.000 nan 4.420 nan 0.000 0.216 275 P CA 0.000 63.088 63.100 -0.019 0.000 0.800 275 P CB 0.000 31.683 31.700 -0.028 0.000 0.726