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 2cis_1_A DATA FIRST_RESID 2 DATA SEQUENCE PIKETDKEVV LTHPADETTS VHILKYGATV YSWKLKSEEQ LWLSTAAKLD DATA SEQUENCE GSKPVRGGIP LVFPVFGKNS TDEHLSKLPQ HGLARNSTWE FLGQTKENPP DATA SEQUENCE TVQFGLKPEI ANPELTKLWP MDYLLILTVE LGSDYLKTAI EVENTSSSKE DATA SEQUENCE LKFNWLFHTY FRIEDIEGTM VSNLAGMKLY DQLLKESYVD KHPVVTFNQE DATA SEQUENCE TDVIYQNVSA ERAIQIVDKG VQIHTLKRYN LPDTVVWNPW IEKSQGMADF DATA SEQUENCE EPKTGYQQMI CIEPGHVHDF ISLAPGKKWN AYQLLXKE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.273 177.300 -0.045 0.000 1.155 2 P CA 0.000 63.071 63.100 -0.048 0.000 0.800 2 P CB 0.000 31.678 31.700 -0.037 0.000 0.726 3 I N 0.797 121.349 120.570 -0.031 0.000 2.499 3 I HA 0.505 4.684 4.170 0.014 0.000 0.288 3 I C -0.392 175.705 176.117 -0.034 0.000 1.048 3 I CA -0.593 60.690 61.300 -0.028 0.000 1.062 3 I CB 2.353 40.364 38.000 0.017 0.000 1.238 3 I HN 0.249 nan 8.210 nan 0.000 0.426 4 K N 6.241 126.596 120.400 -0.076 0.000 2.463 4 K HA 0.428 4.756 4.320 0.014 0.000 0.255 4 K C -1.108 175.410 176.600 -0.137 0.000 0.942 4 K CA -0.529 55.711 56.287 -0.078 0.000 0.814 4 K CB 2.051 34.509 32.500 -0.069 0.000 1.122 4 K HN 0.623 nan 8.250 nan 0.000 0.425 5 E N 3.138 123.261 120.200 -0.128 0.000 2.179 5 E HA 0.291 4.650 4.350 0.014 0.000 0.275 5 E C -0.946 175.610 176.600 -0.074 0.000 0.945 5 E CA -0.570 55.716 56.400 -0.189 0.000 0.792 5 E CB 1.366 30.939 29.700 -0.212 0.000 1.125 5 E HN 0.782 nan 8.360 nan 0.000 0.397 6 T N 0.259 114.780 114.554 -0.055 0.000 2.773 6 T HA 0.163 4.522 4.350 0.014 0.000 0.278 6 T C 0.793 175.506 174.700 0.022 0.000 1.011 6 T CA -0.452 61.647 62.100 -0.002 0.000 1.014 6 T CB 1.100 69.976 68.868 0.014 0.000 1.293 6 T HN 0.437 nan 8.240 nan 0.000 0.554 7 D N -0.096 120.326 120.400 0.038 0.000 2.158 7 D HA -0.113 4.536 4.640 0.014 0.000 0.197 7 D C 1.550 177.893 176.300 0.072 0.000 0.995 7 D CA 1.452 55.484 54.000 0.055 0.000 0.846 7 D CB 0.080 40.907 40.800 0.045 0.000 0.941 7 D HN 0.427 nan 8.370 nan 0.000 0.456 8 K N -0.404 120.036 120.400 0.067 0.000 2.367 8 K HA 0.168 4.496 4.320 0.014 0.000 0.195 8 K C 0.450 177.118 176.600 0.113 0.000 1.060 8 K CA 0.201 56.539 56.287 0.085 0.000 1.022 8 K CB 0.968 33.502 32.500 0.057 0.000 0.894 8 K HN 0.568 nan 8.250 nan 0.000 0.540 9 E N -1.001 119.254 120.200 0.092 0.000 2.437 9 E HA 0.403 4.761 4.350 0.014 0.000 0.280 9 E C -1.308 175.291 176.600 -0.002 0.000 1.044 9 E CA -0.946 55.516 56.400 0.104 0.000 0.826 9 E CB 1.640 31.456 29.700 0.193 0.000 1.358 9 E HN -0.269 nan 8.360 nan 0.000 0.459 10 V N 0.976 120.882 119.914 -0.013 0.000 2.588 10 V HA 0.474 4.603 4.120 0.014 0.000 0.304 10 V C -0.840 175.171 176.094 -0.138 0.000 1.042 10 V CA -0.773 61.433 62.300 -0.156 0.000 0.877 10 V CB 1.772 33.441 31.823 -0.257 0.000 0.996 10 V HN 0.571 nan 8.190 nan 0.000 0.425 11 V N 5.927 125.716 119.914 -0.208 0.000 2.444 11 V HA 0.511 4.639 4.120 0.014 0.000 0.294 11 V C -0.344 175.624 176.094 -0.209 0.000 1.022 11 V CA -0.491 61.611 62.300 -0.329 0.000 0.850 11 V CB 1.681 33.218 31.823 -0.477 0.000 0.992 11 V HN 0.634 nan 8.190 nan 0.000 0.426 12 L N 4.755 125.878 121.223 -0.167 0.000 2.309 12 L HA 0.792 5.141 4.340 0.014 0.000 0.282 12 L C 0.255 177.086 176.870 -0.065 0.000 1.036 12 L CA -0.315 54.474 54.840 -0.085 0.000 0.806 12 L CB 2.035 44.071 42.059 -0.040 0.000 1.220 12 L HN 0.772 nan 8.230 nan 0.000 0.429 13 T N -2.576 111.954 114.554 -0.040 0.000 2.861 13 T HA 0.286 4.645 4.350 0.014 0.000 0.287 13 T C -0.508 174.201 174.700 0.015 0.000 1.003 13 T CA -0.744 61.358 62.100 0.003 0.000 0.977 13 T CB 1.655 70.519 68.868 -0.007 0.000 0.996 13 T HN 0.477 nan 8.240 nan 0.000 0.448 14 H N 3.306 122.367 119.070 -0.014 0.000 2.722 14 H HA 0.184 4.748 4.556 0.014 0.000 0.328 14 H C -1.851 173.469 175.328 -0.015 0.000 1.067 14 H CA -1.589 54.446 56.048 -0.021 0.000 1.447 14 H CB 1.634 31.384 29.762 -0.022 0.000 1.469 14 H HN 0.380 nan 8.280 nan 0.000 0.544 15 P HA -0.124 nan 4.420 nan 0.000 0.218 15 P C 0.936 178.246 177.300 0.017 0.000 1.148 15 P CA 1.737 64.747 63.100 -0.151 0.000 0.822 15 P CB 0.167 31.739 31.700 -0.213 0.000 0.784 16 A N -1.788 121.160 122.820 0.212 0.000 2.067 16 A HA -0.022 4.306 4.320 0.014 0.000 0.217 16 A C 0.852 178.527 177.584 0.152 0.000 1.156 16 A CA 0.964 53.128 52.037 0.212 0.000 0.683 16 A CB -0.382 18.772 19.000 0.257 0.000 0.808 16 A HN 0.096 nan 8.150 nan 0.000 0.455 17 D N -1.042 119.468 120.400 0.183 0.000 2.354 17 D HA 0.045 4.694 4.640 0.014 0.000 0.230 17 D C 0.500 176.854 176.300 0.091 0.000 1.361 17 D CA -0.191 53.862 54.000 0.089 0.000 0.992 17 D CB 0.822 41.646 40.800 0.040 0.000 1.409 17 D HN 0.161 nan 8.370 nan 0.000 0.573 18 E N 2.122 122.357 120.200 0.059 0.000 2.478 18 E HA -0.123 4.235 4.350 0.014 0.000 0.198 18 E C 0.929 177.554 176.600 0.041 0.000 1.046 18 E CA 1.006 57.434 56.400 0.047 0.000 0.870 18 E CB -0.356 29.359 29.700 0.025 0.000 0.818 18 E HN 0.417 nan 8.360 nan 0.000 0.527 19 T N -2.154 112.420 114.554 0.033 0.000 3.113 19 T HA 0.056 4.414 4.350 0.014 0.000 0.256 19 T C 0.668 175.381 174.700 0.022 0.000 1.131 19 T CA 0.147 62.260 62.100 0.021 0.000 1.074 19 T CB -0.321 68.549 68.868 0.003 0.000 0.944 19 T HN -0.055 nan 8.240 nan 0.000 0.516 20 T N 3.243 117.823 114.554 0.044 0.000 2.744 20 T HA 0.585 4.943 4.350 0.014 0.000 0.291 20 T C -0.259 174.512 174.700 0.117 0.000 0.957 20 T CA -0.496 61.643 62.100 0.066 0.000 1.002 20 T CB 1.060 69.959 68.868 0.051 0.000 0.919 20 T HN 0.617 nan 8.240 nan 0.000 0.468 21 S N 1.882 117.675 115.700 0.154 0.000 2.596 21 S HA 0.801 5.279 4.470 0.014 0.000 0.270 21 S C -1.282 173.456 174.600 0.230 0.000 1.155 21 S CA -0.876 57.407 58.200 0.139 0.000 0.827 21 S CB 1.918 65.181 63.200 0.105 0.000 1.130 21 S HN 0.590 nan 8.310 nan 0.000 0.467 22 V N 1.335 121.310 119.914 0.101 0.000 2.760 22 V HA 0.644 4.773 4.120 0.014 0.000 0.309 22 V C -2.075 173.969 176.094 -0.083 0.000 1.077 22 V CA -0.433 61.919 62.300 0.088 0.000 0.910 22 V CB 1.991 33.819 31.823 0.009 0.000 1.008 22 V HN 1.094 nan 8.190 nan 0.000 0.424 23 H N 5.738 124.657 119.070 -0.253 0.000 2.476 23 H HA 0.705 5.269 4.556 0.014 0.000 0.328 23 H C -0.705 174.385 175.328 -0.396 0.000 1.073 23 H CA -0.276 55.529 56.048 -0.406 0.000 1.229 23 H CB 1.494 30.739 29.762 -0.861 0.000 1.432 23 H HN 0.572 nan 8.280 nan 0.000 0.477 24 I N 3.664 124.182 120.570 -0.087 0.000 2.410 24 I HA 0.136 4.314 4.170 0.014 0.000 0.286 24 I C -0.725 175.412 176.117 0.032 0.000 1.009 24 I CA -0.621 60.636 61.300 -0.073 0.000 1.111 24 I CB 1.299 39.200 38.000 -0.165 0.000 1.262 24 I HN 0.300 nan 8.210 nan 0.000 0.443 25 L N 7.147 128.449 121.223 0.132 0.000 2.380 25 L HA 0.287 4.635 4.340 0.014 0.000 0.273 25 L C 1.355 178.232 176.870 0.012 0.000 1.138 25 L CA 0.437 55.373 54.840 0.159 0.000 0.832 25 L CB 0.564 42.739 42.059 0.194 0.000 1.124 25 L HN 0.536 nan 8.230 nan 0.000 0.454 26 K N 3.465 123.937 120.400 0.120 0.000 2.097 26 K HA -0.177 4.151 4.320 0.014 0.000 0.206 26 K C -0.076 176.646 176.600 0.203 0.000 1.049 26 K CA 1.035 57.433 56.287 0.184 0.000 0.933 26 K CB -0.211 32.468 32.500 0.298 0.000 0.717 26 K HN 0.540 nan 8.250 nan 0.000 0.442 27 Y N 1.558 121.912 120.300 0.090 0.000 2.677 27 Y HA 0.057 4.613 4.550 0.010 0.000 0.335 27 Y C 1.090 177.019 175.900 0.049 0.000 1.162 27 Y CA 0.715 58.880 58.100 0.109 0.000 1.483 27 Y CB 0.077 38.579 38.460 0.070 0.000 1.209 27 Y HN 0.432 nan 8.280 nan 0.000 0.528 28 G N 4.003 112.628 108.800 -0.292 0.000 2.189 28 G HA2 -0.224 3.745 3.960 0.014 0.000 0.267 28 G HA3 -0.224 3.745 3.960 0.014 0.000 0.267 28 G C 0.662 175.149 174.900 -0.687 0.000 0.975 28 G CA 0.339 45.248 45.100 -0.318 0.000 0.644 28 G HN 2.048 nan 8.290 nan 0.000 0.537 29 A N -1.365 120.968 122.820 -0.811 0.000 2.511 29 A HA -0.008 4.321 4.320 0.014 0.000 0.297 29 A C 0.821 178.009 177.584 -0.660 0.000 1.476 29 A CA 2.042 53.451 52.037 -1.046 0.000 0.757 29 A CB -1.994 16.005 19.000 -1.669 0.000 1.072 29 A HN 1.794 nan 8.150 nan 0.000 0.413 30 T N 0.866 115.215 114.554 -0.341 0.000 2.747 30 T HA 0.427 4.785 4.350 0.014 0.000 0.301 30 T C 0.455 175.134 174.700 -0.034 0.000 0.952 30 T CA -0.198 61.824 62.100 -0.130 0.000 0.983 30 T CB 1.114 69.978 68.868 -0.006 0.000 0.930 30 T HN 0.572 nan 8.240 nan 0.000 0.494 31 V N 5.430 125.311 119.914 -0.056 0.000 2.540 31 V HA 0.020 4.148 4.120 0.014 0.000 0.297 31 V C 0.683 176.819 176.094 0.070 0.000 1.024 31 V CA 0.478 62.761 62.300 -0.030 0.000 1.105 31 V CB -0.521 31.275 31.823 -0.044 0.000 0.938 31 V HN 1.007 nan 8.190 nan 0.000 0.482 32 Y N 2.506 122.812 120.300 0.011 0.000 2.471 32 Y HA 0.594 5.154 4.550 0.017 0.000 0.249 32 Y C 0.595 176.481 175.900 -0.023 0.000 1.116 32 Y CA -0.139 57.947 58.100 -0.023 0.000 1.240 32 Y CB 0.511 38.935 38.460 -0.059 0.000 1.251 32 Y HN 0.482 nan 8.280 nan 0.000 0.527 33 S N 0.172 115.715 115.700 -0.262 0.000 2.546 33 S HA 0.489 4.967 4.470 0.014 0.000 0.272 33 S C -2.518 172.124 174.600 0.070 0.000 1.140 33 S CA -0.368 57.753 58.200 -0.131 0.000 0.920 33 S CB 0.902 63.898 63.200 -0.341 0.000 1.083 33 S HN 0.389 nan 8.310 nan 0.000 0.476 34 W N 5.903 127.166 121.300 -0.062 0.000 2.687 34 W HA 0.570 5.238 4.660 0.012 0.000 0.328 34 W C -1.598 174.924 176.519 0.006 0.000 1.012 34 W CA -1.002 56.330 57.345 -0.022 0.000 1.262 34 W CB 0.767 30.219 29.460 -0.014 0.000 1.331 34 W HN 0.636 nan 8.180 nan 0.000 0.433 35 K N 5.493 125.867 120.400 -0.043 0.000 2.185 35 K HA 0.531 4.859 4.320 0.014 0.000 0.269 35 K C -1.253 175.157 176.600 -0.317 0.000 0.987 35 K CA -1.199 54.957 56.287 -0.218 0.000 0.865 35 K CB 2.119 34.581 32.500 -0.062 0.000 1.090 35 K HN 0.370 nan 8.250 nan 0.000 0.450 36 L N 4.085 125.048 121.223 -0.433 0.000 2.295 36 L HA 0.212 4.560 4.340 0.014 0.000 0.281 36 L C -0.612 176.157 176.870 -0.168 0.000 1.018 36 L CA 0.077 54.731 54.840 -0.309 0.000 0.841 36 L CB 0.362 42.148 42.059 -0.454 0.000 1.218 36 L HN 0.594 nan 8.230 nan 0.000 0.424 37 K N 3.964 124.309 120.400 -0.092 0.000 3.278 37 K HA -0.288 4.041 4.320 0.014 0.000 0.270 37 K C 0.805 177.368 176.600 -0.063 0.000 0.955 37 K CA 0.786 57.037 56.287 -0.061 0.000 0.723 37 K CB -1.693 30.773 32.500 -0.057 0.000 1.382 37 K HN 1.124 nan 8.250 nan 0.000 0.461 38 S N -2.735 112.929 115.700 -0.060 0.000 2.524 38 S HA -0.217 4.262 4.470 0.014 0.000 0.254 38 S C -0.048 174.506 174.600 -0.076 0.000 1.258 38 S CA 1.424 59.593 58.200 -0.052 0.000 1.448 38 S CB -0.803 62.376 63.200 -0.035 0.000 1.806 38 S HN 0.447 nan 8.310 nan 0.000 0.630 39 E N 2.129 122.263 120.200 -0.110 0.000 2.167 39 E HA 0.555 4.914 4.350 0.014 0.000 0.284 39 E C 0.111 176.613 176.600 -0.164 0.000 1.016 39 E CA -0.351 55.977 56.400 -0.120 0.000 0.817 39 E CB 1.352 30.980 29.700 -0.121 0.000 1.080 39 E HN 0.636 nan 8.360 nan 0.000 0.397 40 E N 2.319 122.452 120.200 -0.110 0.000 2.376 40 E HA -0.054 4.305 4.350 0.014 0.000 0.266 40 E C 0.322 176.877 176.600 -0.074 0.000 1.009 40 E CA 0.310 56.650 56.400 -0.100 0.000 0.902 40 E CB 0.537 30.205 29.700 -0.053 0.000 0.972 40 E HN 0.189 nan 8.360 nan 0.000 0.439 41 Q N 3.133 122.869 119.800 -0.106 0.000 2.392 41 Q HA 0.253 4.601 4.340 0.014 0.000 0.219 41 Q C -0.025 176.089 176.000 0.190 0.000 0.895 41 Q CA 0.337 56.157 55.803 0.028 0.000 0.929 41 Q CB 0.388 28.920 28.738 -0.343 0.000 1.077 41 Q HN 0.517 nan 8.270 nan 0.000 0.532 42 L N -0.289 121.022 121.223 0.147 0.000 2.334 42 L HA 0.453 4.801 4.340 0.014 0.000 0.273 42 L C -0.797 176.189 176.870 0.193 0.000 1.013 42 L CA -1.026 53.915 54.840 0.169 0.000 0.816 42 L CB 1.542 43.691 42.059 0.149 0.000 1.278 42 L HN 0.052 nan 8.230 nan 0.000 0.431 43 W N 3.703 125.046 121.300 0.072 0.000 2.315 43 W HA 0.572 5.237 4.660 0.008 0.000 0.316 43 W C -1.282 175.183 176.519 -0.090 0.000 1.211 43 W CA -0.331 57.025 57.345 0.018 0.000 1.201 43 W CB 1.132 30.639 29.460 0.079 0.000 1.184 43 W HN 0.235 nan 8.180 nan 0.000 0.544 44 L N 6.105 126.776 121.223 -0.921 0.000 2.409 44 L HA 0.388 4.737 4.340 0.014 0.000 0.272 44 L C -0.047 175.872 176.870 -1.585 0.000 0.980 44 L CA -0.418 53.831 54.840 -0.985 0.000 0.826 44 L CB 1.796 43.579 42.059 -0.461 0.000 1.268 44 L HN 0.366 nan 8.230 nan 0.000 0.407 45 S N 1.378 116.136 115.700 -1.570 0.000 2.558 45 S HA 0.060 4.539 4.470 0.014 0.000 0.288 45 S C 1.427 175.654 174.600 -0.622 0.000 1.318 45 S CA 0.387 57.900 58.200 -1.144 0.000 1.056 45 S CB 0.582 63.414 63.200 -0.613 0.000 0.853 45 S HN 0.887 nan 8.310 nan 0.000 0.505 46 T N 2.101 116.395 114.554 -0.433 0.000 3.072 46 T HA 0.109 4.468 4.350 0.014 0.000 0.266 46 T C 1.136 175.722 174.700 -0.189 0.000 1.127 46 T CA 0.718 62.659 62.100 -0.266 0.000 1.107 46 T CB -0.197 68.567 68.868 -0.174 0.000 0.910 46 T HN 0.700 nan 8.240 nan 0.000 0.513 47 A N 0.529 123.247 122.820 -0.171 0.000 2.465 47 A HA 0.802 5.130 4.320 0.014 0.000 0.255 47 A C 1.194 178.709 177.584 -0.115 0.000 1.274 47 A CA -0.078 51.897 52.037 -0.104 0.000 0.920 47 A CB -0.418 18.564 19.000 -0.030 0.000 1.033 47 A HN 0.707 nan 8.150 nan 0.000 0.516 48 A N 1.154 123.861 122.820 -0.188 0.000 2.540 48 A HA 0.398 4.726 4.320 0.014 0.000 0.239 48 A C 0.165 177.655 177.584 -0.156 0.000 1.061 48 A CA 0.073 52.004 52.037 -0.177 0.000 0.758 48 A CB 0.152 18.995 19.000 -0.262 0.000 0.991 48 A HN 0.221 nan 8.150 nan 0.000 0.502 49 K N 2.465 122.797 120.400 -0.114 0.000 2.297 49 K HA 0.288 4.617 4.320 0.014 0.000 0.286 49 K C 0.148 176.648 176.600 -0.166 0.000 1.053 49 K CA 0.093 56.304 56.287 -0.127 0.000 0.940 49 K CB 1.023 33.465 32.500 -0.097 0.000 1.019 49 K HN 0.673 nan 8.250 nan 0.000 0.475 50 L N 2.102 123.200 121.223 -0.208 0.000 2.959 50 L HA 0.051 4.400 4.340 0.014 0.000 0.259 50 L C 0.705 177.445 176.870 -0.216 0.000 1.185 50 L CA 0.039 54.729 54.840 -0.250 0.000 0.998 50 L CB 0.244 42.075 42.059 -0.379 0.000 1.337 50 L HN 0.543 nan 8.230 nan 0.000 0.555 51 D N -0.771 119.493 120.400 -0.226 0.000 2.363 51 D HA 0.087 4.736 4.640 0.014 0.000 0.214 51 D C 1.353 177.453 176.300 -0.334 0.000 1.093 51 D CA 0.506 54.378 54.000 -0.214 0.000 0.837 51 D CB 0.568 41.276 40.800 -0.153 0.000 0.948 51 D HN 0.147 nan 8.370 nan 0.000 0.507 52 G N 0.623 109.038 108.800 -0.642 0.000 2.159 52 G HA2 -0.365 3.604 3.960 0.014 0.000 0.256 52 G HA3 -0.365 3.604 3.960 0.014 0.000 0.256 52 G C 1.138 175.564 174.900 -0.790 0.000 0.977 52 G CA 0.847 45.160 45.100 -1.312 0.000 0.652 52 G HN 0.637 nan 8.290 nan 0.000 0.531 53 S N -0.573 114.882 115.700 -0.408 0.000 2.446 53 S HA 0.335 4.814 4.470 0.014 0.000 0.225 53 S C 0.845 175.402 174.600 -0.071 0.000 1.016 53 S CA 1.446 59.542 58.200 -0.174 0.000 0.943 53 S CB 0.087 63.220 63.200 -0.111 0.000 0.786 53 S HN 1.454 nan 8.310 nan 0.000 0.508 54 K N -0.783 119.584 120.400 -0.056 0.000 2.615 54 K HA 0.578 4.907 4.320 0.014 0.000 0.291 54 K C -3.686 173.061 176.600 0.245 0.000 1.017 54 K CA -2.230 54.124 56.287 0.112 0.000 0.882 54 K CB 0.063 32.602 32.500 0.065 0.000 1.522 54 K HN -0.217 nan 8.250 nan 0.000 0.412 55 P HA -0.016 nan 4.420 nan 0.000 0.267 55 P C -0.609 176.786 177.300 0.158 0.000 1.200 55 P CA -0.451 62.796 63.100 0.244 0.000 0.772 55 P CB 0.461 32.234 31.700 0.122 0.000 0.855 56 V N 3.842 123.837 119.914 0.135 0.000 2.521 56 V HA 0.051 4.179 4.120 0.014 0.000 0.286 56 V C 1.121 177.211 176.094 -0.007 0.000 1.034 56 V CA 0.183 62.505 62.300 0.036 0.000 1.045 56 V CB 0.127 31.963 31.823 0.022 0.000 0.974 56 V HN 0.404 nan 8.190 nan 0.000 0.480 57 R N 4.082 124.552 120.500 -0.051 0.000 2.893 57 R HA 0.533 4.882 4.340 0.014 0.000 0.243 57 R C 0.240 176.339 176.300 -0.335 0.000 1.481 57 R CA 0.874 56.941 56.100 -0.055 0.000 1.250 57 R CB -0.394 29.942 30.300 0.059 0.000 1.213 57 R HN 1.073 nan 8.270 nan 0.000 0.609 58 G N 0.038 108.460 108.800 -0.631 0.000 2.346 58 G HA2 0.364 4.333 3.960 0.014 0.000 0.294 58 G HA3 0.364 4.333 3.960 0.014 0.000 0.294 58 G C 0.186 174.897 174.900 -0.315 0.000 1.294 58 G CA -0.345 44.214 45.100 -0.901 0.000 0.962 58 G HN 0.948 nan 8.290 nan 0.000 0.508 59 G N -0.800 107.965 108.800 -0.058 0.000 2.556 59 G HA2 -0.034 3.935 3.960 0.014 0.000 0.283 59 G HA3 -0.034 3.935 3.960 0.014 0.000 0.283 59 G C 0.341 175.399 174.900 0.263 0.000 1.177 59 G CA 0.760 45.935 45.100 0.125 0.000 0.978 59 G HN 1.727 nan 8.290 nan 0.000 0.554 60 I N 1.911 122.601 120.570 0.200 0.000 2.833 60 I HA 0.298 4.476 4.170 0.014 0.000 0.286 60 I C -2.536 173.700 176.117 0.197 0.000 1.287 60 I CA -1.601 59.838 61.300 0.231 0.000 1.046 60 I CB 1.804 39.894 38.000 0.150 0.000 1.612 60 I HN 0.088 nan 8.210 nan 0.000 0.585 61 P HA 0.108 nan 4.420 nan 0.000 0.266 61 P C -0.526 176.796 177.300 0.037 0.000 1.195 61 P CA 0.206 63.361 63.100 0.092 0.000 0.768 61 P CB 0.631 32.373 31.700 0.070 0.000 0.838 62 L N 2.835 124.012 121.223 -0.078 0.000 2.289 62 L HA 0.402 4.750 4.340 0.014 0.000 0.285 62 L C -0.202 176.455 176.870 -0.355 0.000 1.049 62 L CA -0.901 53.781 54.840 -0.263 0.000 0.804 62 L CB 1.338 43.290 42.059 -0.178 0.000 1.195 62 L HN 0.064 nan 8.230 nan 0.000 0.428 63 V N 4.647 124.189 119.914 -0.621 0.000 2.357 63 V HA 0.521 4.649 4.120 0.014 0.000 0.284 63 V C -0.690 175.143 176.094 -0.435 0.000 1.018 63 V CA -0.476 61.580 62.300 -0.406 0.000 0.841 63 V CB 1.259 32.907 31.823 -0.291 0.000 0.991 63 V HN 0.563 nan 8.190 nan 0.000 0.437 64 F N 7.817 127.547 119.950 -0.368 0.000 2.704 64 F HA 0.566 5.101 4.527 0.013 0.000 0.312 64 F C -2.602 173.031 175.800 -0.280 0.000 1.108 64 F CA -1.193 56.661 58.000 -0.243 0.000 1.005 64 F CB 2.640 41.561 39.000 -0.131 0.000 1.277 64 F HN 0.353 nan 8.300 nan 0.000 0.445 65 P HA 0.142 nan 4.420 nan 0.000 0.262 65 P C -0.814 176.205 177.300 -0.470 0.000 1.304 65 P CA 0.299 62.584 63.100 -1.358 0.000 0.859 65 P CB 1.187 31.649 31.700 -2.063 0.000 1.310 66 V N 0.570 120.295 119.914 -0.314 0.000 2.733 66 V HA 0.502 4.630 4.120 0.014 0.000 0.306 66 V C -1.550 174.546 176.094 0.004 0.000 1.084 66 V CA -1.286 60.971 62.300 -0.072 0.000 0.905 66 V CB 2.202 33.972 31.823 -0.088 0.000 1.010 66 V HN -0.105 nan 8.190 nan 0.000 0.424 67 F N 7.445 127.345 119.950 -0.083 0.000 2.410 67 F HA 0.744 5.284 4.527 0.021 0.000 0.348 67 F C 0.803 176.642 175.800 0.063 0.000 1.106 67 F CA 1.250 59.256 58.000 0.010 0.000 1.163 67 F CB 0.930 39.877 39.000 -0.090 0.000 1.129 67 F HN 1.261 nan 8.300 nan 0.000 0.516 68 G N 4.607 113.017 108.800 -0.650 0.000 2.601 68 G HA2 -0.277 3.691 3.960 0.014 0.000 0.252 68 G HA3 -0.277 3.691 3.960 0.014 0.000 0.252 68 G C -1.118 173.547 174.900 -0.391 0.000 1.294 68 G CA -0.048 44.627 45.100 -0.708 0.000 0.912 68 G HN 0.903 nan 8.290 nan 0.000 0.574 69 K N 0.538 120.768 120.400 -0.283 0.000 2.206 69 K HA 0.505 4.833 4.320 0.014 0.000 0.264 69 K C 0.106 176.654 176.600 -0.087 0.000 0.967 69 K CA -0.600 55.582 56.287 -0.175 0.000 0.844 69 K CB 0.922 33.326 32.500 -0.160 0.000 1.099 69 K HN 0.712 nan 8.250 nan 0.000 0.441 70 N N 1.675 120.346 118.700 -0.048 0.000 2.443 70 N HA 0.146 4.895 4.740 0.014 0.000 0.295 70 N C -0.633 174.871 175.510 -0.010 0.000 1.076 70 N CA -0.128 52.928 53.050 0.009 0.000 0.919 70 N CB 1.357 39.882 38.487 0.063 0.000 1.176 70 N HN 0.675 nan 8.380 nan 0.000 0.487 71 S N -0.117 115.584 115.700 0.001 0.000 2.847 71 S HA 0.029 4.507 4.470 0.014 0.000 0.254 71 S C 0.935 175.529 174.600 -0.010 0.000 1.039 71 S CA -0.005 58.188 58.200 -0.011 0.000 1.113 71 S CB -0.273 62.919 63.200 -0.013 0.000 1.092 71 S HN 0.677 nan 8.310 nan 0.000 0.620 72 T N -2.199 112.355 114.554 0.000 0.000 2.971 72 T HA 0.236 4.595 4.350 0.014 0.000 0.252 72 T C 0.135 174.816 174.700 -0.032 0.000 1.022 72 T CA -0.015 62.081 62.100 -0.007 0.000 0.980 72 T CB 0.029 68.907 68.868 0.017 0.000 1.044 72 T HN 0.324 nan 8.240 nan 0.000 0.501 73 D N 1.243 121.614 120.400 -0.048 0.000 2.217 73 D HA 0.162 4.811 4.640 0.014 0.000 0.243 73 D C 0.789 177.034 176.300 -0.091 0.000 1.054 73 D CA -0.248 53.701 54.000 -0.084 0.000 0.838 73 D CB 2.266 42.976 40.800 -0.149 0.000 1.162 73 D HN 0.282 nan 8.370 nan 0.000 0.472 74 E N 2.775 122.884 120.200 -0.152 0.000 2.114 74 E HA -0.263 4.095 4.350 0.014 0.000 0.199 74 E C 0.824 177.242 176.600 -0.304 0.000 1.008 74 E CA 1.551 57.780 56.400 -0.286 0.000 0.810 74 E CB 0.215 29.630 29.700 -0.474 0.000 0.739 74 E HN 0.570 nan 8.360 nan 0.000 0.456 75 H N -0.639 118.455 119.070 0.040 0.000 2.439 75 H HA 0.070 4.634 4.556 0.013 0.000 0.299 75 H C 2.375 177.799 175.328 0.159 0.000 1.033 75 H CA 0.671 56.797 56.048 0.131 0.000 1.348 75 H CB -0.024 29.847 29.762 0.181 0.000 1.449 75 H HN 0.193 nan 8.280 nan 0.000 0.544 76 L N 1.484 122.806 121.223 0.165 0.000 2.201 76 L HA -0.125 4.223 4.340 0.014 0.000 0.212 76 L C 2.540 179.384 176.870 -0.043 0.000 1.105 76 L CA 1.222 56.041 54.840 -0.036 0.000 0.775 76 L CB -0.350 41.632 42.059 -0.129 0.000 0.913 76 L HN 0.249 nan 8.230 nan 0.000 0.440 77 S N -0.623 115.067 115.700 -0.017 0.000 2.474 77 S HA -0.141 4.337 4.470 0.014 0.000 0.235 77 S C 1.740 176.328 174.600 -0.020 0.000 0.997 77 S CA 0.615 58.799 58.200 -0.026 0.000 0.949 77 S CB -0.270 62.911 63.200 -0.031 0.000 0.766 77 S HN 0.432 nan 8.310 nan 0.000 0.517 78 K N 0.392 120.798 120.400 0.011 0.000 2.366 78 K HA 0.235 4.563 4.320 0.014 0.000 0.198 78 K C 0.354 176.961 176.600 0.012 0.000 1.044 78 K CA 0.226 56.530 56.287 0.027 0.000 0.973 78 K CB -0.197 32.352 32.500 0.082 0.000 0.767 78 K HN 0.415 nan 8.250 nan 0.000 0.475 79 L N 2.577 123.784 121.223 -0.026 0.000 2.399 79 L HA 0.232 4.580 4.340 0.014 0.000 0.266 79 L C -1.984 174.841 176.870 -0.074 0.000 1.114 79 L CA -2.342 52.464 54.840 -0.057 0.000 0.804 79 L CB 0.470 42.439 42.059 -0.150 0.000 1.146 79 L HN -0.069 nan 8.230 nan 0.000 0.451 80 P HA -0.034 nan 4.420 nan 0.000 0.272 80 P C -1.060 176.154 177.300 -0.143 0.000 1.240 80 P CA -0.533 62.515 63.100 -0.087 0.000 0.791 80 P CB 0.445 32.111 31.700 -0.056 0.000 0.978 81 Q N 0.783 120.460 119.800 -0.206 0.000 2.304 81 Q HA -0.174 4.174 4.340 0.014 0.000 0.315 81 Q C -0.072 175.739 176.000 -0.315 0.000 1.075 81 Q CA 0.651 56.230 55.803 -0.373 0.000 0.988 81 Q CB -0.304 28.122 28.738 -0.520 0.000 1.146 81 Q HN 0.485 nan 8.270 nan 0.000 0.383 82 H N 0.887 119.814 119.070 -0.239 0.000 3.415 82 H HA -0.226 4.340 4.556 0.017 0.000 0.213 82 H C 0.736 175.958 175.328 -0.176 0.000 1.091 82 H CA 1.247 57.167 56.048 -0.212 0.000 1.182 82 H CB -1.936 27.708 29.762 -0.197 0.000 1.160 82 H HN 1.154 nan 8.280 nan 0.000 0.319 83 G N -0.179 108.565 108.800 -0.093 0.000 2.499 83 G HA2 -0.101 3.867 3.960 0.014 0.000 0.232 83 G HA3 -0.101 3.867 3.960 0.014 0.000 0.232 83 G C 0.579 175.423 174.900 -0.094 0.000 1.251 83 G CA 1.069 46.064 45.100 -0.175 0.000 0.917 83 G HN 0.873 nan 8.290 nan 0.000 0.580 84 L N -3.216 117.962 121.223 -0.074 0.000 3.039 84 L HA 0.841 5.189 4.340 0.014 0.000 0.269 84 L C 2.491 179.428 176.870 0.113 0.000 1.169 84 L CA 1.604 56.464 54.840 0.032 0.000 0.986 84 L CB -0.443 41.658 42.059 0.071 0.000 1.377 84 L HN 1.538 nan 8.230 nan 0.000 0.575 85 A N 2.037 124.958 122.820 0.168 0.000 1.930 85 A HA -0.129 4.199 4.320 0.014 0.000 0.217 85 A C 2.392 180.143 177.584 0.277 0.000 1.175 85 A CA 1.697 53.927 52.037 0.323 0.000 0.627 85 A CB -0.488 18.760 19.000 0.413 0.000 0.815 85 A HN 0.631 nan 8.150 nan 0.000 0.443 86 R N -0.752 119.790 120.500 0.070 0.000 2.313 86 R HA 0.144 4.492 4.340 0.014 0.000 0.199 86 R C 0.370 176.527 176.300 -0.238 0.000 0.958 86 R CA 1.038 57.097 56.100 -0.068 0.000 1.047 86 R CB -0.305 29.968 30.300 -0.045 0.000 0.955 86 R HN 0.452 nan 8.270 nan 0.000 0.481 87 N N 0.222 118.839 118.700 -0.138 0.000 2.184 87 N HA 0.108 4.856 4.740 0.014 0.000 0.206 87 N C -0.699 174.774 175.510 -0.062 0.000 1.151 87 N CA -0.012 52.992 53.050 -0.078 0.000 0.878 87 N CB 1.129 39.661 38.487 0.076 0.000 1.014 87 N HN 0.043 nan 8.380 nan 0.000 0.512 88 S N 0.090 115.725 115.700 -0.108 0.000 2.536 88 S HA 0.360 4.839 4.470 0.014 0.000 0.298 88 S C -0.082 174.608 174.600 0.149 0.000 1.083 88 S CA -0.476 57.772 58.200 0.080 0.000 0.995 88 S CB 2.555 65.821 63.200 0.109 0.000 1.058 88 S HN -0.072 nan 8.310 nan 0.000 0.488 89 T N 2.974 117.687 114.554 0.264 0.000 2.729 89 T HA 0.250 4.608 4.350 0.014 0.000 0.296 89 T C -0.579 174.353 174.700 0.387 0.000 0.928 89 T CA -0.184 62.133 62.100 0.362 0.000 1.045 89 T CB -0.045 69.026 68.868 0.339 0.000 0.902 89 T HN 0.410 nan 8.240 nan 0.000 0.500 90 W N 2.073 123.469 121.300 0.160 0.000 2.215 90 W HA 0.364 5.031 4.660 0.010 0.000 0.342 90 W C 0.834 177.529 176.519 0.293 0.000 1.237 90 W CA -1.156 56.322 57.345 0.221 0.000 1.283 90 W CB 0.336 29.942 29.460 0.243 0.000 1.131 90 W HN 0.566 nan 8.180 nan 0.000 0.606 91 E N 1.996 122.486 120.200 0.485 0.000 2.259 91 E HA 0.140 4.499 4.350 0.014 0.000 0.281 91 E C -1.079 175.784 176.600 0.438 0.000 1.027 91 E CA -0.775 55.847 56.400 0.370 0.000 0.838 91 E CB 0.482 30.300 29.700 0.196 0.000 1.066 91 E HN 0.256 nan 8.360 nan 0.000 0.401 92 F N 6.177 126.238 119.950 0.185 0.000 2.466 92 F HA 0.138 4.673 4.527 0.014 0.000 0.363 92 F C 0.135 175.860 175.800 -0.126 0.000 1.109 92 F CA -0.267 57.656 58.000 -0.127 0.000 1.161 92 F CB 0.327 39.269 39.000 -0.097 0.000 1.117 92 F HN 0.583 nan 8.300 nan 0.000 0.539 93 L N 5.391 126.267 121.223 -0.577 0.000 2.446 93 L HA 0.326 4.674 4.340 0.014 0.000 0.219 93 L C 1.200 177.628 176.870 -0.736 0.000 1.116 93 L CA 0.535 55.088 54.840 -0.479 0.000 0.844 93 L CB -0.951 40.968 42.059 -0.233 0.000 0.970 93 L HN 0.920 nan 8.230 nan 0.000 0.457 94 G N 0.228 108.171 108.800 -1.428 0.000 2.371 94 G HA2 -0.075 3.893 3.960 0.014 0.000 0.663 94 G HA3 -0.075 3.893 3.960 0.014 0.000 0.663 94 G C -1.073 173.484 174.900 -0.572 0.000 1.311 94 G CA -0.555 43.875 45.100 -1.118 0.000 0.985 94 G HN 0.196 nan 8.290 nan 0.000 0.566 95 Q N -1.497 118.174 119.800 -0.215 0.000 2.260 95 Q HA 0.708 5.056 4.340 0.014 0.000 0.242 95 Q C 0.812 176.767 176.000 -0.076 0.000 0.932 95 Q CA 0.141 55.913 55.803 -0.052 0.000 0.891 95 Q CB 1.558 30.316 28.738 0.033 0.000 1.222 95 Q HN 1.138 nan 8.270 nan 0.000 0.453 96 T N -1.454 113.073 114.554 -0.046 0.000 2.975 96 T HA 0.317 4.676 4.350 0.014 0.000 0.261 96 T C 0.021 174.704 174.700 -0.028 0.000 0.984 96 T CA -0.171 61.903 62.100 -0.043 0.000 0.911 96 T CB 0.372 69.216 68.868 -0.040 0.000 1.127 96 T HN 0.597 nan 8.240 nan 0.000 0.514 97 K N -0.170 120.218 120.400 -0.021 0.000 2.562 97 K HA 0.374 4.702 4.320 0.014 0.000 0.267 97 K C -0.074 176.510 176.600 -0.026 0.000 0.938 97 K CA -0.484 55.791 56.287 -0.021 0.000 0.840 97 K CB 1.892 34.383 32.500 -0.015 0.000 1.390 97 K HN -0.259 nan 8.250 nan 0.000 0.428 98 E N 0.764 120.943 120.200 -0.035 0.000 2.140 98 E HA -0.008 4.350 4.350 0.014 0.000 0.191 98 E C -0.285 176.262 176.600 -0.089 0.000 0.973 98 E CA 0.707 57.076 56.400 -0.052 0.000 0.829 98 E CB 0.220 29.891 29.700 -0.048 0.000 0.781 98 E HN 0.387 nan 8.360 nan 0.000 0.466 99 N N 1.044 119.698 118.700 -0.078 0.000 2.558 99 N HA 0.154 4.902 4.740 0.014 0.000 0.285 99 N C -2.805 172.685 175.510 -0.032 0.000 1.112 99 N CA -1.557 51.428 53.050 -0.108 0.000 0.857 99 N CB 1.476 39.895 38.487 -0.115 0.000 1.376 99 N HN -0.214 nan 8.380 nan 0.000 0.526 100 P HA 0.346 nan 4.420 nan 0.000 0.275 100 P C -2.820 174.452 177.300 -0.048 0.000 1.227 100 P CA -1.177 61.910 63.100 -0.021 0.000 0.781 100 P CB 0.110 31.851 31.700 0.070 0.000 0.906 101 P HA 0.108 nan 4.420 nan 0.000 0.263 101 P C -0.568 176.724 177.300 -0.013 0.000 1.195 101 P CA 0.602 63.672 63.100 -0.051 0.000 0.762 101 P CB 0.167 31.831 31.700 -0.060 0.000 0.799 102 T N 2.498 117.054 114.554 0.003 0.000 2.921 102 T HA 0.545 4.904 4.350 0.014 0.000 0.297 102 T C -0.263 174.459 174.700 0.036 0.000 1.013 102 T CA -0.501 61.611 62.100 0.020 0.000 0.990 102 T CB 1.360 70.234 68.868 0.010 0.000 1.023 102 T HN 0.312 nan 8.240 nan 0.000 0.447 103 V N 0.848 120.803 119.914 0.069 0.000 3.130 103 V HA 0.771 4.899 4.120 0.014 0.000 0.310 103 V C -1.529 174.591 176.094 0.043 0.000 1.158 103 V CA -1.133 61.208 62.300 0.069 0.000 1.029 103 V CB 2.217 34.161 31.823 0.203 0.000 1.057 103 V HN 0.835 nan 8.190 nan 0.000 0.436 104 Q N 1.108 120.842 119.800 -0.110 0.000 2.375 104 Q HA 0.718 5.067 4.340 0.014 0.000 0.271 104 Q C -1.958 173.913 176.000 -0.215 0.000 1.074 104 Q CA -0.345 55.433 55.803 -0.041 0.000 0.808 104 Q CB 3.044 31.759 28.738 -0.038 0.000 1.327 104 Q HN 0.746 nan 8.270 nan 0.000 0.441 105 F N -0.335 119.762 119.950 0.244 0.000 2.546 105 F HA 0.744 5.281 4.527 0.016 0.000 0.320 105 F C 0.588 176.685 175.800 0.496 0.000 1.076 105 F CA -0.757 57.473 58.000 0.383 0.000 0.928 105 F CB 2.238 41.467 39.000 0.382 0.000 1.189 105 F HN 0.554 nan 8.300 nan 0.000 0.465 106 G N 1.611 110.773 108.800 0.603 0.000 2.519 106 G HA2 0.707 4.676 3.960 0.014 0.000 0.307 106 G HA3 0.707 4.676 3.960 0.014 0.000 0.307 106 G C -2.415 172.494 174.900 0.014 0.000 1.266 106 G CA -0.717 44.567 45.100 0.307 0.000 0.970 106 G HN 0.531 nan 8.290 nan 0.000 0.481 107 L N 0.615 121.614 121.223 -0.373 0.000 2.431 107 L HA 0.803 5.151 4.340 0.014 0.000 0.266 107 L C -0.526 176.231 176.870 -0.187 0.000 0.978 107 L CA -0.701 53.821 54.840 -0.531 0.000 0.822 107 L CB 2.108 43.400 42.059 -1.278 0.000 1.310 107 L HN 0.802 nan 8.230 nan 0.000 0.409 108 K N 2.591 122.882 120.400 -0.182 0.000 2.536 108 K HA 0.626 4.955 4.320 0.014 0.000 0.269 108 K C -2.760 173.626 176.600 -0.357 0.000 0.965 108 K CA -1.749 54.309 56.287 -0.381 0.000 0.860 108 K CB 1.474 33.806 32.500 -0.279 0.000 1.423 108 K HN 0.107 nan 8.250 nan 0.000 0.438 109 P HA -0.189 nan 4.420 nan 0.000 0.216 109 P C 0.346 177.580 177.300 -0.110 0.000 1.150 109 P CA 1.401 64.355 63.100 -0.243 0.000 0.843 109 P CB 0.153 31.682 31.700 -0.284 0.000 0.787 110 E N -0.657 119.466 120.200 -0.128 0.000 2.267 110 E HA -0.137 4.222 4.350 0.014 0.000 0.197 110 E C 1.722 178.305 176.600 -0.029 0.000 0.998 110 E CA 0.943 57.301 56.400 -0.069 0.000 0.830 110 E CB -0.789 28.868 29.700 -0.073 0.000 0.751 110 E HN 0.480 nan 8.360 nan 0.000 0.491 111 I N -4.164 116.389 120.570 -0.028 0.000 4.154 111 I HA 0.458 4.637 4.170 0.014 0.000 0.334 111 I C 0.771 176.911 176.117 0.037 0.000 1.371 111 I CA -0.525 60.782 61.300 0.012 0.000 1.110 111 I CB 0.431 38.442 38.000 0.018 0.000 1.085 111 I HN -0.126 nan 8.210 nan 0.000 0.398 112 A N 1.675 124.518 122.820 0.039 0.000 2.249 112 A HA 0.252 4.580 4.320 0.014 0.000 0.281 112 A C 0.358 178.007 177.584 0.109 0.000 1.127 112 A CA -0.476 51.613 52.037 0.087 0.000 0.833 112 A CB 0.021 19.119 19.000 0.164 0.000 1.140 112 A HN 0.440 nan 8.150 nan 0.000 0.502 113 N N 0.409 119.188 118.700 0.131 0.000 2.374 113 N HA 0.000 4.749 4.740 0.014 0.000 0.269 113 N C -1.829 173.750 175.510 0.114 0.000 1.310 113 N CA -0.940 52.188 53.050 0.131 0.000 0.877 113 N CB 0.733 39.302 38.487 0.137 0.000 1.096 113 N HN 0.124 nan 8.380 nan 0.000 0.484 114 P HA -0.140 nan 4.420 nan 0.000 0.215 114 P C 1.096 178.443 177.300 0.077 0.000 1.153 114 P CA 1.091 64.236 63.100 0.075 0.000 0.853 114 P CB 0.254 31.991 31.700 0.061 0.000 0.788 115 E N -0.120 120.127 120.200 0.078 0.000 2.051 115 E HA -0.158 4.200 4.350 0.014 0.000 0.192 115 E C 1.864 178.516 176.600 0.088 0.000 0.991 115 E CA 1.076 57.520 56.400 0.073 0.000 0.799 115 E CB -0.471 29.269 29.700 0.066 0.000 0.748 115 E HN 0.154 nan 8.360 nan 0.000 0.449 116 L N 0.264 121.549 121.223 0.105 0.000 2.156 116 L HA -0.081 4.267 4.340 0.014 0.000 0.208 116 L C 2.569 179.549 176.870 0.183 0.000 1.095 116 L CA 1.130 56.046 54.840 0.126 0.000 0.770 116 L CB -0.419 41.708 42.059 0.113 0.000 0.914 116 L HN 0.159 nan 8.230 nan 0.000 0.439 117 T N -0.410 114.247 114.554 0.172 0.000 2.746 117 T HA -0.211 4.148 4.350 0.014 0.000 0.267 117 T C 1.952 176.724 174.700 0.120 0.000 1.039 117 T CA 1.240 63.447 62.100 0.179 0.000 1.142 117 T CB -0.065 68.881 68.868 0.129 0.000 0.866 117 T HN 0.225 nan 8.240 nan 0.000 0.444 118 K N 0.652 121.107 120.400 0.090 0.000 2.097 118 K HA -0.002 4.326 4.320 0.014 0.000 0.206 118 K C 2.120 178.771 176.600 0.085 0.000 1.049 118 K CA 0.986 57.312 56.287 0.064 0.000 0.933 118 K CB -0.214 32.318 32.500 0.052 0.000 0.717 118 K HN 0.314 nan 8.250 nan 0.000 0.442 119 L N -1.342 119.956 121.223 0.124 0.000 2.156 119 L HA -0.088 4.261 4.340 0.014 0.000 0.208 119 L C 0.871 177.890 176.870 0.247 0.000 1.095 119 L CA 0.441 55.374 54.840 0.155 0.000 0.770 119 L CB -0.064 42.077 42.059 0.137 0.000 0.914 119 L HN 0.279 nan 8.230 nan 0.000 0.439 120 W N 2.364 123.685 121.300 0.034 0.000 2.291 120 W HA 0.343 5.012 4.660 0.015 0.000 0.288 120 W C -2.301 174.227 176.519 0.014 0.000 0.976 120 W CA -2.044 55.312 57.345 0.019 0.000 1.744 120 W CB 0.951 30.413 29.460 0.004 0.000 1.815 120 W HN -0.209 nan 8.180 nan 0.000 0.396 121 P HA 0.075 nan 4.420 nan 0.000 0.226 121 P C -0.205 176.815 177.300 -0.467 0.000 1.758 121 P CA 0.216 63.162 63.100 -0.258 0.000 0.896 121 P CB -0.099 31.503 31.700 -0.163 0.000 1.784 122 M N 0.174 119.262 119.600 -0.852 0.000 2.314 122 M HA 0.322 4.811 4.480 0.014 0.000 0.342 122 M C 0.351 176.388 176.300 -0.438 0.000 1.171 122 M CA -0.956 53.853 55.300 -0.817 0.000 1.098 122 M CB 0.152 31.946 32.600 -1.343 0.000 1.559 122 M HN -0.113 nan 8.290 nan 0.000 0.459 123 D N 1.980 122.216 120.400 -0.273 0.000 2.255 123 D HA 0.550 5.198 4.640 0.014 0.000 0.249 123 D C -1.361 174.913 176.300 -0.043 0.000 1.078 123 D CA 0.432 54.302 54.000 -0.216 0.000 0.896 123 D CB 0.559 41.255 40.800 -0.174 0.000 1.194 123 D HN 0.482 nan 8.370 nan 0.000 0.429 124 Y N 0.865 121.142 120.300 -0.039 0.000 2.713 124 Y HA 0.581 5.139 4.550 0.013 0.000 0.335 124 Y C -2.242 173.630 175.900 -0.047 0.000 1.222 124 Y CA -1.472 56.627 58.100 -0.002 0.000 1.061 124 Y CB 0.707 39.247 38.460 0.134 0.000 1.314 124 Y HN 0.212 nan 8.280 nan 0.000 0.453 125 L N 2.675 123.976 121.223 0.130 0.000 2.409 125 L HA 0.711 5.060 4.340 0.014 0.000 0.272 125 L C -1.914 174.992 176.870 0.061 0.000 0.980 125 L CA -0.817 54.052 54.840 0.048 0.000 0.826 125 L CB 1.797 43.846 42.059 -0.016 0.000 1.268 125 L HN 0.763 nan 8.230 nan 0.000 0.407 126 L N 5.770 126.995 121.223 0.005 0.000 2.317 126 L HA 0.612 4.960 4.340 0.014 0.000 0.281 126 L C -0.798 176.105 176.870 0.056 0.000 1.024 126 L CA -0.750 54.038 54.840 -0.086 0.000 0.810 126 L CB 1.831 43.722 42.059 -0.280 0.000 1.240 126 L HN 0.441 nan 8.230 nan 0.000 0.427 127 I N 4.343 124.991 120.570 0.130 0.000 2.439 127 I HA 0.313 4.492 4.170 0.014 0.000 0.285 127 I C -0.575 175.704 176.117 0.270 0.000 1.021 127 I CA -0.489 60.944 61.300 0.223 0.000 1.091 127 I CB 2.015 40.082 38.000 0.112 0.000 1.242 127 I HN 0.402 nan 8.210 nan 0.000 0.439 128 L N 6.673 128.157 121.223 0.434 0.000 2.282 128 L HA 0.559 4.907 4.340 0.014 0.000 0.288 128 L C -0.051 176.992 176.870 0.288 0.000 1.033 128 L CA 0.416 55.450 54.840 0.324 0.000 0.807 128 L CB 1.490 43.687 42.059 0.231 0.000 1.209 128 L HN 0.558 nan 8.230 nan 0.000 0.423 129 T N 4.553 119.226 114.554 0.199 0.000 2.786 129 T HA 0.583 4.941 4.350 0.014 0.000 0.283 129 T C -0.746 174.029 174.700 0.125 0.000 0.992 129 T CA -0.396 61.793 62.100 0.147 0.000 0.954 129 T CB 1.343 70.257 68.868 0.078 0.000 0.934 129 T HN 0.310 nan 8.240 nan 0.000 0.440 130 V N 3.503 123.501 119.914 0.140 0.000 2.448 130 V HA 0.505 4.633 4.120 0.014 0.000 0.295 130 V C -0.040 176.077 176.094 0.038 0.000 1.025 130 V CA -0.762 61.585 62.300 0.079 0.000 0.859 130 V CB 1.636 33.534 31.823 0.125 0.000 0.988 130 V HN 0.876 nan 8.190 nan 0.000 0.431 131 E N 3.991 124.185 120.200 -0.010 0.000 2.218 131 E HA 0.511 4.869 4.350 0.014 0.000 0.263 131 E C -1.655 174.900 176.600 -0.076 0.000 0.879 131 E CA -0.861 55.538 56.400 -0.000 0.000 0.762 131 E CB 1.953 31.687 29.700 0.056 0.000 1.166 131 E HN 0.584 nan 8.360 nan 0.000 0.415 132 L N 5.045 126.206 121.223 -0.104 0.000 2.264 132 L HA 0.558 4.907 4.340 0.014 0.000 0.287 132 L C 0.045 176.761 176.870 -0.257 0.000 1.039 132 L CA 0.003 54.732 54.840 -0.186 0.000 0.829 132 L CB 0.942 42.969 42.059 -0.053 0.000 1.211 132 L HN 0.604 nan 8.230 nan 0.000 0.427 133 G N 1.867 110.152 108.800 -0.859 0.000 2.557 133 G HA2 0.332 4.300 3.960 0.014 0.000 0.292 133 G HA3 0.332 4.300 3.960 0.014 0.000 0.292 133 G C 0.764 175.295 174.900 -0.615 0.000 1.237 133 G CA 0.121 44.567 45.100 -1.089 0.000 0.978 133 G HN 0.766 nan 8.290 nan 0.000 0.498 134 S N -0.988 114.342 115.700 -0.616 0.000 2.419 134 S HA -0.114 4.364 4.470 0.014 0.000 0.233 134 S C 1.005 175.457 174.600 -0.246 0.000 1.016 134 S CA 1.751 59.546 58.200 -0.676 0.000 0.974 134 S CB -0.032 62.886 63.200 -0.471 0.000 0.786 134 S HN 0.664 nan 8.310 nan 0.000 0.492 135 D N -1.047 119.295 120.400 -0.096 0.000 2.651 135 D HA 0.198 4.847 4.640 0.014 0.000 0.280 135 D C -0.173 176.327 176.300 0.333 0.000 1.496 135 D CA -0.734 53.340 54.000 0.122 0.000 0.792 135 D CB -0.793 40.078 40.800 0.118 0.000 1.144 135 D HN 0.647 nan 8.370 nan 0.000 0.470 136 Y N -1.675 118.761 120.300 0.227 0.000 2.670 136 Y HA 0.732 5.290 4.550 0.014 0.000 0.334 136 Y C -2.223 173.590 175.900 -0.145 0.000 1.185 136 Y CA -1.827 56.360 58.100 0.144 0.000 1.053 136 Y CB 1.162 39.640 38.460 0.030 0.000 1.298 136 Y HN -0.082 nan 8.280 nan 0.000 0.459 137 L N 2.569 123.570 121.223 -0.371 0.000 2.406 137 L HA 0.610 4.959 4.340 0.014 0.000 0.272 137 L C -1.287 175.426 176.870 -0.262 0.000 0.980 137 L CA -0.773 53.673 54.840 -0.656 0.000 0.831 137 L CB 1.887 42.994 42.059 -1.587 0.000 1.253 137 L HN 0.806 nan 8.230 nan 0.000 0.406 138 K N 2.724 123.063 120.400 -0.101 0.000 2.274 138 K HA 0.722 5.051 4.320 0.014 0.000 0.262 138 K C -1.099 175.413 176.600 -0.146 0.000 0.961 138 K CA -0.357 55.860 56.287 -0.116 0.000 0.833 138 K CB 1.279 33.709 32.500 -0.117 0.000 1.102 138 K HN 0.726 nan 8.250 nan 0.000 0.436 139 T N 0.860 115.297 114.554 -0.195 0.000 2.833 139 T HA 0.689 5.047 4.350 0.014 0.000 0.297 139 T C -0.519 174.160 174.700 -0.035 0.000 1.015 139 T CA -0.886 61.123 62.100 -0.151 0.000 0.963 139 T CB 1.491 70.183 68.868 -0.292 0.000 0.955 139 T HN 0.488 nan 8.240 nan 0.000 0.449 140 A N 3.521 126.417 122.820 0.126 0.000 2.337 140 A HA 0.867 5.196 4.320 0.014 0.000 0.329 140 A C -0.732 176.984 177.584 0.221 0.000 1.146 140 A CA -0.929 51.239 52.037 0.218 0.000 0.800 140 A CB 0.956 20.027 19.000 0.118 0.000 1.220 140 A HN 0.944 nan 8.150 nan 0.000 0.472 141 I N 0.430 121.067 120.570 0.111 0.000 2.545 141 I HA 0.549 4.728 4.170 0.014 0.000 0.292 141 I C -0.456 175.541 176.117 -0.200 0.000 1.040 141 I CA -0.300 60.912 61.300 -0.147 0.000 1.068 141 I CB 1.929 39.478 38.000 -0.752 0.000 1.251 141 I HN 0.764 nan 8.210 nan 0.000 0.424 142 E N 6.057 126.188 120.200 -0.115 0.000 2.210 142 E HA 0.652 5.010 4.350 0.014 0.000 0.266 142 E C -1.903 174.677 176.600 -0.034 0.000 0.883 142 E CA -0.752 55.610 56.400 -0.063 0.000 0.761 142 E CB 1.881 31.573 29.700 -0.013 0.000 1.156 142 E HN 0.482 nan 8.360 nan 0.000 0.412 143 V N 4.029 123.990 119.914 0.078 0.000 2.448 143 V HA 0.338 4.467 4.120 0.014 0.000 0.295 143 V C -0.347 175.794 176.094 0.078 0.000 1.025 143 V CA -0.682 61.616 62.300 -0.003 0.000 0.859 143 V CB 1.529 33.277 31.823 -0.126 0.000 0.988 143 V HN 0.719 nan 8.190 nan 0.000 0.431 144 E N 3.771 123.999 120.200 0.046 0.000 2.171 144 E HA 0.308 4.667 4.350 0.014 0.000 0.271 144 E C -0.646 176.001 176.600 0.078 0.000 0.916 144 E CA -0.791 55.652 56.400 0.072 0.000 0.774 144 E CB 1.248 30.976 29.700 0.047 0.000 1.128 144 E HN 0.652 nan 8.360 nan 0.000 0.403 145 N N 3.065 121.821 118.700 0.093 0.000 2.448 145 N HA 0.002 4.751 4.740 0.014 0.000 0.250 145 N C 0.320 175.855 175.510 0.043 0.000 1.136 145 N CA 0.093 53.194 53.050 0.085 0.000 0.953 145 N CB 0.812 39.361 38.487 0.103 0.000 1.251 145 N HN 0.536 nan 8.380 nan 0.000 0.502 146 T N -0.677 113.886 114.554 0.015 0.000 3.148 146 T HA 0.050 4.409 4.350 0.014 0.000 0.253 146 T C 0.907 175.587 174.700 -0.033 0.000 1.134 146 T CA -0.326 61.763 62.100 -0.018 0.000 1.051 146 T CB -0.129 68.709 68.868 -0.050 0.000 0.959 146 T HN 0.291 nan 8.240 nan 0.000 0.525 147 S N 1.722 117.404 115.700 -0.029 0.000 2.564 147 S HA 0.254 4.733 4.470 0.014 0.000 0.278 147 S C 1.525 176.111 174.600 -0.023 0.000 1.333 147 S CA -0.134 58.042 58.200 -0.040 0.000 1.048 147 S CB 0.694 63.865 63.200 -0.048 0.000 0.900 147 S HN 0.566 nan 8.310 nan 0.000 0.505 148 S N 2.484 118.167 115.700 -0.028 0.000 2.528 148 S HA 0.024 4.502 4.470 0.014 0.000 0.219 148 S C 1.300 175.891 174.600 -0.015 0.000 0.985 148 S CA 0.642 58.831 58.200 -0.018 0.000 0.914 148 S CB -0.135 63.052 63.200 -0.021 0.000 0.776 148 S HN 0.809 nan 8.310 nan 0.000 0.526 149 S N -0.145 115.541 115.700 -0.023 0.000 2.727 149 S HA 0.388 4.867 4.470 0.014 0.000 0.249 149 S C 0.128 174.715 174.600 -0.022 0.000 1.079 149 S CA -0.588 57.600 58.200 -0.021 0.000 0.912 149 S CB 0.027 63.210 63.200 -0.029 0.000 0.861 149 S HN 0.299 nan 8.310 nan 0.000 0.484 150 K N 1.642 122.023 120.400 -0.031 0.000 2.138 150 K HA 0.537 4.865 4.320 0.014 0.000 0.263 150 K C -0.709 175.885 176.600 -0.010 0.000 0.965 150 K CA -0.493 55.773 56.287 -0.035 0.000 0.868 150 K CB 1.612 34.068 32.500 -0.074 0.000 1.083 150 K HN 0.154 nan 8.250 nan 0.000 0.443 151 E N 1.625 121.827 120.200 0.004 0.000 2.398 151 E HA 0.104 4.462 4.350 0.014 0.000 0.263 151 E C -1.335 175.297 176.600 0.053 0.000 1.046 151 E CA -0.364 56.057 56.400 0.036 0.000 0.908 151 E CB 0.532 30.252 29.700 0.033 0.000 0.963 151 E HN 0.258 nan 8.360 nan 0.000 0.431 152 L N 3.955 125.252 121.223 0.122 0.000 2.305 152 L HA 0.409 4.757 4.340 0.014 0.000 0.284 152 L C -1.124 175.943 176.870 0.329 0.000 1.013 152 L CA -0.227 54.738 54.840 0.209 0.000 0.819 152 L CB 1.043 43.246 42.059 0.240 0.000 1.227 152 L HN 0.436 nan 8.230 nan 0.000 0.417 153 K N 6.085 126.670 120.400 0.308 0.000 2.307 153 K HA 0.654 4.982 4.320 0.014 0.000 0.263 153 K C -1.712 175.088 176.600 0.334 0.000 0.973 153 K CA -0.524 55.880 56.287 0.196 0.000 0.846 153 K CB 0.835 33.313 32.500 -0.036 0.000 1.100 153 K HN 0.602 nan 8.250 nan 0.000 0.438 154 F N -0.001 120.032 119.950 0.138 0.000 2.719 154 F HA 0.411 4.946 4.527 0.013 0.000 0.309 154 F C -1.501 174.372 175.800 0.123 0.000 1.138 154 F CA -1.179 56.894 58.000 0.121 0.000 0.943 154 F CB 0.903 39.896 39.000 -0.011 0.000 1.304 154 F HN 0.392 nan 8.300 nan 0.000 0.445 155 N N 0.958 119.714 118.700 0.093 0.000 2.489 155 N HA 0.397 5.145 4.740 0.014 0.000 0.284 155 N C -1.997 173.669 175.510 0.260 0.000 1.158 155 N CA -0.729 52.275 53.050 -0.076 0.000 0.965 155 N CB 1.634 40.052 38.487 -0.115 0.000 1.195 155 N HN 0.713 nan 8.380 nan 0.000 0.506 156 W N 2.852 124.163 121.300 0.018 0.000 2.998 156 W HA 0.633 5.305 4.660 0.019 0.000 0.335 156 W C -2.160 174.388 176.519 0.047 0.000 1.110 156 W CA -0.563 56.858 57.345 0.128 0.000 1.230 156 W CB 1.181 30.752 29.460 0.185 0.000 1.405 156 W HN 0.420 nan 8.180 nan 0.000 0.493 157 L N 5.532 126.298 121.223 -0.761 0.000 2.505 157 L HA 0.557 4.906 4.340 0.014 0.000 0.259 157 L C -1.868 174.664 176.870 -0.563 0.000 0.952 157 L CA -0.449 54.156 54.840 -0.392 0.000 0.840 157 L CB 2.045 43.986 42.059 -0.195 0.000 1.358 157 L HN 0.244 nan 8.230 nan 0.000 0.409 158 F N 3.427 123.381 119.950 0.008 0.000 2.391 158 F HA 0.298 4.833 4.527 0.014 0.000 0.359 158 F C 0.682 176.514 175.800 0.052 0.000 1.122 158 F CA -0.304 57.740 58.000 0.073 0.000 1.120 158 F CB 0.614 39.733 39.000 0.199 0.000 1.142 158 F HN 0.458 nan 8.300 nan 0.000 0.483 159 H N 3.611 122.755 119.070 0.123 0.000 2.768 159 H HA 0.147 4.714 4.556 0.018 0.000 0.219 159 H C -0.380 175.012 175.328 0.107 0.000 1.898 159 H CA -0.096 55.988 56.048 0.061 0.000 1.313 159 H CB -0.370 29.387 29.762 -0.009 0.000 1.701 159 H HN 0.464 nan 8.280 nan 0.000 0.534 160 T N 3.116 117.738 114.554 0.113 0.000 2.799 160 T HA 0.024 4.383 4.350 0.014 0.000 0.296 160 T C 0.015 174.724 174.700 0.016 0.000 0.947 160 T CA 0.144 62.265 62.100 0.035 0.000 1.141 160 T CB -0.122 68.635 68.868 -0.186 0.000 0.891 160 T HN 0.324 nan 8.240 nan 0.000 0.533 161 Y N 3.113 123.455 120.300 0.070 0.000 2.594 161 Y HA 0.348 4.904 4.550 0.011 0.000 0.342 161 Y C 0.216 176.132 175.900 0.027 0.000 1.010 161 Y CA -1.100 57.105 58.100 0.174 0.000 1.270 161 Y CB -0.092 38.593 38.460 0.376 0.000 1.125 161 Y HN 0.549 nan 8.280 nan 0.000 0.513 162 F N 2.812 122.862 119.950 0.165 0.000 2.484 162 F HA 0.245 4.781 4.527 0.014 0.000 0.360 162 F C 0.852 176.718 175.800 0.111 0.000 1.101 162 F CA -0.396 57.594 58.000 -0.018 0.000 1.251 162 F CB 0.574 39.413 39.000 -0.268 0.000 1.132 162 F HN 0.346 nan 8.300 nan 0.000 0.570 163 R N 5.209 125.915 120.500 0.344 0.000 2.308 163 R HA 0.659 5.008 4.340 0.014 0.000 0.305 163 R C -0.813 175.708 176.300 0.369 0.000 1.053 163 R CA -0.357 55.959 56.100 0.361 0.000 0.957 163 R CB 0.472 30.961 30.300 0.315 0.000 1.022 163 R HN 0.814 nan 8.270 nan 0.000 0.461 164 I N -0.408 120.298 120.570 0.228 0.000 3.174 164 I HA 0.393 4.571 4.170 0.014 0.000 0.313 164 I C 0.136 176.304 176.117 0.084 0.000 1.155 164 I CA -1.028 60.368 61.300 0.159 0.000 0.977 164 I CB 2.417 40.483 38.000 0.110 0.000 1.248 164 I HN 0.600 nan 8.210 nan 0.000 0.453 165 E N 0.426 120.654 120.200 0.048 0.000 2.086 165 E HA -0.025 4.334 4.350 0.014 0.000 0.190 165 E C -0.586 176.008 176.600 -0.010 0.000 0.975 165 E CA 1.163 57.574 56.400 0.019 0.000 0.813 165 E CB 0.311 30.017 29.700 0.010 0.000 0.768 165 E HN 0.705 nan 8.360 nan 0.000 0.457 166 D N -0.908 119.488 120.400 -0.008 0.000 2.591 166 D HA 0.068 4.716 4.640 0.014 0.000 0.222 166 D C -0.014 176.288 176.300 0.004 0.000 1.360 166 D CA -0.296 53.688 54.000 -0.028 0.000 0.967 166 D CB 1.138 41.931 40.800 -0.012 0.000 1.456 166 D HN -0.133 nan 8.370 nan 0.000 0.588 167 I N 3.253 123.807 120.570 -0.026 0.000 2.264 167 I HA -0.129 4.049 4.170 0.014 0.000 0.248 167 I C 1.594 177.841 176.117 0.217 0.000 1.111 167 I CA 1.755 63.091 61.300 0.061 0.000 1.382 167 I CB 0.018 38.045 38.000 0.045 0.000 1.060 167 I HN 0.587 nan 8.210 nan 0.000 0.418 168 E N -0.359 119.958 120.200 0.195 0.000 2.347 168 E HA -0.053 4.306 4.350 0.014 0.000 0.196 168 E C 1.886 178.580 176.600 0.157 0.000 1.008 168 E CA 0.730 57.272 56.400 0.238 0.000 0.852 168 E CB -0.239 29.598 29.700 0.228 0.000 0.783 168 E HN 0.644 nan 8.360 nan 0.000 0.505 169 G N 0.564 109.433 108.800 0.115 0.000 3.088 169 G HA2 -0.011 3.957 3.960 0.014 0.000 0.217 169 G HA3 -0.011 3.957 3.960 0.014 0.000 0.217 169 G C 0.419 175.378 174.900 0.098 0.000 1.159 169 G CA -0.110 45.041 45.100 0.085 0.000 0.760 169 G HN 0.006 nan 8.290 nan 0.000 0.550 170 T N 2.061 116.708 114.554 0.154 0.000 2.875 170 T HA 0.593 4.951 4.350 0.014 0.000 0.284 170 T C 0.088 174.929 174.700 0.235 0.000 0.995 170 T CA -0.239 61.969 62.100 0.179 0.000 1.060 170 T CB 1.521 70.498 68.868 0.183 0.000 0.967 170 T HN 0.297 nan 8.240 nan 0.000 0.476 171 M N 0.638 120.336 119.600 0.163 0.000 2.572 171 M HA 0.818 5.307 4.480 0.014 0.000 0.299 171 M C -1.752 174.619 176.300 0.118 0.000 1.205 171 M CA -1.184 54.185 55.300 0.114 0.000 0.876 171 M CB 1.920 34.532 32.600 0.021 0.000 1.728 171 M HN 0.177 nan 8.290 nan 0.000 0.458 172 V N 2.197 122.161 119.914 0.083 0.000 2.409 172 V HA 0.596 4.724 4.120 0.014 0.000 0.291 172 V C -0.138 175.946 176.094 -0.017 0.000 1.020 172 V CA -0.372 61.961 62.300 0.056 0.000 0.848 172 V CB 1.702 33.598 31.823 0.122 0.000 0.990 172 V HN 1.042 nan 8.190 nan 0.000 0.430 173 S N 3.174 118.858 115.700 -0.026 0.000 2.621 173 S HA 0.597 5.075 4.470 0.014 0.000 0.302 173 S C 0.284 174.850 174.600 -0.057 0.000 1.093 173 S CA -0.308 57.870 58.200 -0.036 0.000 1.017 173 S CB 1.453 64.641 63.200 -0.019 0.000 1.077 173 S HN 0.919 nan 8.310 nan 0.000 0.517 174 N N -0.549 118.118 118.700 -0.055 0.000 2.999 174 N HA -0.120 4.628 4.740 0.014 0.000 0.242 174 N C -0.222 175.226 175.510 -0.103 0.000 1.016 174 N CA 0.666 53.680 53.050 -0.060 0.000 0.894 174 N CB -1.099 37.361 38.487 -0.044 0.000 1.113 174 N HN 0.721 nan 8.380 nan 0.000 0.555 175 L N 0.246 121.381 121.223 -0.147 0.000 2.766 175 L HA 0.413 4.762 4.340 0.014 0.000 0.242 175 L C 1.023 177.850 176.870 -0.071 0.000 1.136 175 L CA 0.146 54.843 54.840 -0.238 0.000 0.933 175 L CB 0.411 42.090 42.059 -0.634 0.000 1.241 175 L HN 0.226 nan 8.230 nan 0.000 0.522 176 A N 0.427 123.236 122.820 -0.019 0.000 2.567 176 A HA 0.355 4.683 4.320 0.014 0.000 0.240 176 A C 1.491 179.100 177.584 0.041 0.000 1.053 176 A CA 0.938 52.995 52.037 0.034 0.000 0.755 176 A CB -0.333 18.680 19.000 0.021 0.000 0.978 176 A HN 0.625 nan 8.150 nan 0.000 0.507 177 G N 1.328 110.167 108.800 0.065 0.000 2.179 177 G HA2 -0.225 3.743 3.960 0.014 0.000 0.260 177 G HA3 -0.225 3.743 3.960 0.014 0.000 0.260 177 G C 0.263 175.203 174.900 0.065 0.000 0.977 177 G CA 0.535 45.665 45.100 0.051 0.000 0.641 177 G HN 0.807 nan 8.290 nan 0.000 0.533 178 M N 0.188 119.856 119.600 0.113 0.000 2.288 178 M HA 0.377 4.865 4.480 0.014 0.000 0.334 178 M C 0.620 176.993 176.300 0.123 0.000 1.150 178 M CA -0.378 55.004 55.300 0.135 0.000 1.118 178 M CB 1.179 33.903 32.600 0.207 0.000 1.501 178 M HN 0.124 nan 8.290 nan 0.000 0.462 179 K N 2.689 123.114 120.400 0.042 0.000 2.270 179 K HA 0.461 4.789 4.320 0.014 0.000 0.276 179 K C -1.308 175.194 176.600 -0.163 0.000 1.023 179 K CA -0.396 55.858 56.287 -0.055 0.000 0.955 179 K CB 0.599 33.067 32.500 -0.052 0.000 0.975 179 K HN 0.591 nan 8.250 nan 0.000 0.471 180 L N 1.587 122.588 121.223 -0.370 0.000 2.350 180 L HA 0.523 4.871 4.340 0.014 0.000 0.260 180 L C -1.368 175.261 176.870 -0.402 0.000 1.015 180 L CA -1.058 53.460 54.840 -0.536 0.000 0.821 180 L CB 0.828 42.258 42.059 -1.050 0.000 1.370 180 L HN 0.503 nan 8.230 nan 0.000 0.416 181 Y N 0.779 120.851 120.300 -0.380 0.000 2.331 181 Y HA 0.552 5.109 4.550 0.012 0.000 0.338 181 Y C -0.746 175.004 175.900 -0.251 0.000 0.992 181 Y CA -0.510 57.428 58.100 -0.270 0.000 1.121 181 Y CB 1.198 39.573 38.460 -0.141 0.000 1.184 181 Y HN 0.816 nan 8.280 nan 0.000 0.469 182 D N 5.398 125.273 120.400 -0.876 0.000 2.359 182 D HA 0.100 4.748 4.640 0.014 0.000 0.230 182 D C 0.348 176.239 176.300 -0.680 0.000 1.118 182 D CA -0.022 53.644 54.000 -0.557 0.000 0.844 182 D CB 1.351 42.010 40.800 -0.235 0.000 1.059 182 D HN 0.747 nan 8.370 nan 0.000 0.493 183 Q N 2.926 122.527 119.800 -0.332 0.000 2.364 183 Q HA -0.043 4.305 4.340 0.014 0.000 0.207 183 Q C 1.627 177.586 176.000 -0.067 0.000 0.970 183 Q CA 0.762 56.493 55.803 -0.120 0.000 0.888 183 Q CB 0.605 29.390 28.738 0.079 0.000 0.951 183 Q HN 0.656 nan 8.270 nan 0.000 0.469 184 L N -0.647 120.536 121.223 -0.068 0.000 2.130 184 L HA -0.030 4.318 4.340 0.014 0.000 0.200 184 L C 2.125 178.968 176.870 -0.045 0.000 1.075 184 L CA 0.551 55.377 54.840 -0.024 0.000 0.768 184 L CB -0.305 41.754 42.059 0.000 0.000 0.933 184 L HN 0.120 nan 8.230 nan 0.000 0.451 185 L N -0.438 120.744 121.223 -0.069 0.000 2.478 185 L HA 0.001 4.349 4.340 0.014 0.000 0.223 185 L C 0.359 177.190 176.870 -0.064 0.000 1.140 185 L CA 0.026 54.837 54.840 -0.048 0.000 0.842 185 L CB -0.134 41.920 42.059 -0.008 0.000 0.953 185 L HN 0.208 nan 8.230 nan 0.000 0.452 186 K N 1.461 121.767 120.400 -0.156 0.000 3.150 186 K HA -0.187 4.141 4.320 0.014 0.000 0.267 186 K C -0.124 176.476 176.600 -0.000 0.000 1.028 186 K CA 0.910 57.148 56.287 -0.083 0.000 0.753 186 K CB -1.984 30.554 32.500 0.064 0.000 1.288 186 K HN 0.786 nan 8.250 nan 0.000 0.473 187 E N -1.833 118.279 120.200 -0.147 0.000 2.412 187 E HA 0.555 4.913 4.350 0.014 0.000 0.279 187 E C -1.176 175.431 176.600 0.012 0.000 0.984 187 E CA -0.993 55.446 56.400 0.064 0.000 0.788 187 E CB 1.615 31.380 29.700 0.109 0.000 1.277 187 E HN -0.062 nan 8.360 nan 0.000 0.455 188 S N 0.903 116.694 115.700 0.151 0.000 2.509 188 S HA 0.702 5.181 4.470 0.014 0.000 0.297 188 S C -1.259 173.396 174.600 0.092 0.000 1.118 188 S CA -0.550 57.675 58.200 0.042 0.000 1.074 188 S CB 0.395 63.662 63.200 0.111 0.000 1.038 188 S HN 0.522 nan 8.310 nan 0.000 0.498 189 Y N -1.611 118.666 120.300 -0.040 0.000 2.713 189 Y HA 0.674 5.232 4.550 0.013 0.000 0.335 189 Y C -1.273 174.596 175.900 -0.052 0.000 1.222 189 Y CA -1.518 56.555 58.100 -0.045 0.000 1.061 189 Y CB 0.173 38.599 38.460 -0.056 0.000 1.314 189 Y HN 0.270 nan 8.280 nan 0.000 0.453 190 V N 2.098 122.111 119.914 0.166 0.000 2.530 190 V HA 0.133 4.261 4.120 0.014 0.000 0.282 190 V C -0.273 175.926 176.094 0.174 0.000 1.048 190 V CA -0.192 62.165 62.300 0.095 0.000 0.997 190 V CB 1.046 32.906 31.823 0.062 0.000 0.987 190 V HN 0.771 nan 8.190 nan 0.000 0.477 191 D N 4.448 124.934 120.400 0.144 0.000 2.342 191 D HA 0.089 4.737 4.640 0.014 0.000 0.260 191 D C 0.863 177.219 176.300 0.095 0.000 1.278 191 D CA 0.166 54.285 54.000 0.199 0.000 0.910 191 D CB 0.759 41.752 40.800 0.321 0.000 1.079 191 D HN 0.503 nan 8.370 nan 0.000 0.496 192 K N 2.750 123.130 120.400 -0.033 0.000 2.404 192 K HA 0.033 4.362 4.320 0.014 0.000 0.194 192 K C 0.311 176.800 176.600 -0.185 0.000 1.023 192 K CA -0.211 56.001 56.287 -0.125 0.000 1.094 192 K CB 0.326 32.721 32.500 -0.175 0.000 0.841 192 K HN 0.511 nan 8.250 nan 0.000 0.523 193 H N 1.335 120.422 119.070 0.029 0.000 2.582 193 H HA 0.048 4.612 4.556 0.014 0.000 0.345 193 H C -1.570 173.757 175.328 -0.001 0.000 1.104 193 H CA -1.644 54.405 56.048 0.001 0.000 1.390 193 H CB 1.010 30.763 29.762 -0.015 0.000 1.461 193 H HN -0.056 nan 8.280 nan 0.000 0.551 194 P HA -0.087 nan 4.420 nan 0.000 0.222 194 P C 0.352 177.671 177.300 0.032 0.000 1.153 194 P CA 0.842 63.971 63.100 0.049 0.000 0.798 194 P CB 0.581 32.300 31.700 0.032 0.000 0.796 195 V N -4.529 115.403 119.914 0.030 0.000 3.159 195 V HA 0.528 4.656 4.120 0.014 0.000 0.308 195 V C -0.502 175.555 176.094 -0.063 0.000 1.190 195 V CA -1.357 60.932 62.300 -0.017 0.000 1.037 195 V CB 2.143 33.948 31.823 -0.030 0.000 1.060 195 V HN -0.327 nan 8.190 nan 0.000 0.437 196 V N 2.639 122.481 119.914 -0.121 0.000 2.432 196 V HA 0.651 4.780 4.120 0.014 0.000 0.275 196 V C 0.735 176.507 176.094 -0.536 0.000 1.043 196 V CA 0.631 62.758 62.300 -0.288 0.000 0.925 196 V CB 0.972 32.663 31.823 -0.221 0.000 0.985 196 V HN 1.272 nan 8.190 nan 0.000 0.466 197 T N 1.468 115.609 114.554 -0.688 0.000 2.926 197 T HA 0.820 5.178 4.350 0.014 0.000 0.289 197 T C -1.012 173.129 174.700 -0.933 0.000 1.054 197 T CA -0.645 61.053 62.100 -0.669 0.000 1.015 197 T CB 1.836 70.527 68.868 -0.294 0.000 1.167 197 T HN 0.168 nan 8.240 nan 0.000 0.526 198 F N 1.358 121.283 119.950 -0.043 0.000 2.536 198 F HA 0.498 5.034 4.527 0.015 0.000 0.322 198 F C 0.870 176.585 175.800 -0.141 0.000 1.144 198 F CA -0.973 56.978 58.000 -0.082 0.000 0.924 198 F CB 1.659 40.703 39.000 0.073 0.000 1.181 198 F HN 0.909 nan 8.300 nan 0.000 0.438 199 N N 1.727 120.234 118.700 -0.322 0.000 2.142 199 N HA 0.175 4.923 4.740 0.014 0.000 0.233 199 N C -0.810 174.018 175.510 -1.136 0.000 1.335 199 N CA -0.403 52.373 53.050 -0.456 0.000 0.837 199 N CB 0.892 39.302 38.487 -0.129 0.000 1.238 199 N HN 0.712 nan 8.380 nan 0.000 0.501 200 Q N -0.509 118.275 119.800 -1.694 0.000 2.804 200 Q HA 0.185 4.534 4.340 0.014 0.000 0.302 200 Q C -1.582 173.781 176.000 -1.061 0.000 0.885 200 Q CA -0.926 53.885 55.803 -1.652 0.000 0.759 200 Q CB 0.904 29.227 28.738 -0.691 0.000 1.465 200 Q HN 0.106 nan 8.270 nan 0.000 0.432 201 E N 0.598 120.476 120.200 -0.537 0.000 2.608 201 E HA 0.060 4.418 4.350 0.014 0.000 0.259 201 E C -1.028 175.522 176.600 -0.083 0.000 0.951 201 E CA 0.922 57.245 56.400 -0.129 0.000 0.945 201 E CB 0.531 30.217 29.700 -0.023 0.000 0.916 201 E HN 0.472 nan 8.360 nan 0.000 0.477 202 T N 4.617 119.190 114.554 0.031 0.000 2.921 202 T HA 0.271 4.629 4.350 0.014 0.000 0.297 202 T C -1.279 173.568 174.700 0.245 0.000 1.013 202 T CA -0.789 61.384 62.100 0.121 0.000 0.990 202 T CB 1.277 70.285 68.868 0.234 0.000 1.023 202 T HN 0.384 nan 8.240 nan 0.000 0.447 203 D N 2.591 123.130 120.400 0.232 0.000 2.445 203 D HA 0.381 5.029 4.640 0.014 0.000 0.236 203 D C -0.820 175.565 176.300 0.141 0.000 1.315 203 D CA -0.277 53.904 54.000 0.301 0.000 0.924 203 D CB 0.783 41.780 40.800 0.329 0.000 1.447 203 D HN 0.475 nan 8.370 nan 0.000 0.532 204 V N 0.091 120.081 119.914 0.127 0.000 2.962 204 V HA 0.709 4.838 4.120 0.014 0.000 0.313 204 V C -0.309 175.781 176.094 -0.006 0.000 1.099 204 V CA -0.865 61.416 62.300 -0.032 0.000 0.971 204 V CB 2.401 34.128 31.823 -0.160 0.000 1.028 204 V HN 0.279 nan 8.190 nan 0.000 0.430 205 I N 3.354 123.868 120.570 -0.093 0.000 2.437 205 I HA 0.430 4.608 4.170 0.014 0.000 0.279 205 I C -0.930 175.108 176.117 -0.132 0.000 1.028 205 I CA -0.391 60.884 61.300 -0.041 0.000 1.142 205 I CB 1.058 39.060 38.000 0.004 0.000 1.266 205 I HN 0.646 nan 8.210 nan 0.000 0.461 206 Y N 4.896 125.167 120.300 -0.049 0.000 2.326 206 Y HA 0.229 4.787 4.550 0.013 0.000 0.333 206 Y C 0.780 176.626 175.900 -0.090 0.000 1.240 206 Y CA 0.031 58.092 58.100 -0.064 0.000 1.365 206 Y CB 0.748 39.183 38.460 -0.042 0.000 1.289 206 Y HN 0.471 nan 8.280 nan 0.000 0.548 207 Q N 1.109 120.939 119.800 0.049 0.000 2.399 207 Q HA 0.348 4.696 4.340 0.014 0.000 0.276 207 Q C -0.647 175.311 176.000 -0.070 0.000 1.098 207 Q CA -1.158 54.596 55.803 -0.082 0.000 0.827 207 Q CB 1.810 30.452 28.738 -0.160 0.000 1.386 207 Q HN 0.739 nan 8.270 nan 0.000 0.443 208 N N -0.775 117.839 118.700 -0.144 0.000 2.758 208 N HA -0.131 4.618 4.740 0.014 0.000 0.248 208 N C -1.068 174.411 175.510 -0.052 0.000 1.076 208 N CA 0.428 53.415 53.050 -0.106 0.000 0.696 208 N CB -1.564 36.870 38.487 -0.089 0.000 0.979 208 N HN 0.334 nan 8.380 nan 0.000 0.550 209 V N 1.128 121.017 119.914 -0.043 0.000 2.385 209 V HA 0.295 4.424 4.120 0.014 0.000 0.269 209 V C 1.062 177.142 176.094 -0.022 0.000 1.043 209 V CA -0.385 61.901 62.300 -0.024 0.000 0.906 209 V CB 1.518 33.332 31.823 -0.015 0.000 0.995 209 V HN 0.469 nan 8.190 nan 0.000 0.467 210 S N 4.746 120.438 115.700 -0.014 0.000 2.713 210 S HA 0.609 5.087 4.470 0.014 0.000 0.277 210 S C 1.441 176.046 174.600 0.008 0.000 1.168 210 S CA 0.009 58.206 58.200 -0.005 0.000 0.994 210 S CB 1.672 64.875 63.200 0.004 0.000 1.054 210 S HN 0.944 nan 8.310 nan 0.000 0.555 211 A N 0.278 123.114 122.820 0.026 0.000 2.131 211 A HA -0.045 4.283 4.320 0.014 0.000 0.220 211 A C 1.842 179.452 177.584 0.042 0.000 1.158 211 A CA 1.281 53.346 52.037 0.047 0.000 0.665 211 A CB -0.733 18.328 19.000 0.103 0.000 0.795 211 A HN 0.800 nan 8.150 nan 0.000 0.460 212 E N -0.710 119.508 120.200 0.030 0.000 2.442 212 E HA -0.009 4.349 4.350 0.014 0.000 0.195 212 E C 0.914 177.525 176.600 0.017 0.000 1.030 212 E CA 0.189 56.603 56.400 0.024 0.000 0.869 212 E CB -0.057 29.654 29.700 0.019 0.000 0.857 212 E HN 0.609 nan 8.360 nan 0.000 0.505 213 R N 1.234 121.742 120.500 0.013 0.000 2.233 213 R HA 0.441 4.789 4.340 0.014 0.000 0.334 213 R C -0.873 175.431 176.300 0.007 0.000 1.037 213 R CA -0.199 55.903 56.100 0.003 0.000 0.920 213 R CB 0.595 30.889 30.300 -0.010 0.000 1.137 213 R HN -0.112 nan 8.270 nan 0.000 0.492 214 A N 5.758 128.585 122.820 0.011 0.000 2.331 214 A HA 0.413 4.742 4.320 0.014 0.000 0.283 214 A C -0.140 177.443 177.584 -0.002 0.000 1.142 214 A CA -0.585 51.464 52.037 0.019 0.000 0.812 214 A CB 0.457 19.474 19.000 0.029 0.000 1.074 214 A HN 0.777 nan 8.150 nan 0.000 0.497 215 I N 2.299 122.866 120.570 -0.005 0.000 2.359 215 I HA 0.263 4.441 4.170 0.014 0.000 0.294 215 I C -0.243 175.851 176.117 -0.038 0.000 0.987 215 I CA -0.453 60.825 61.300 -0.037 0.000 1.225 215 I CB 1.573 39.540 38.000 -0.054 0.000 1.366 215 I HN 0.596 nan 8.210 nan 0.000 0.466 216 Q N 6.546 126.322 119.800 -0.040 0.000 2.342 216 Q HA 0.594 4.943 4.340 0.014 0.000 0.267 216 Q C -0.801 175.174 176.000 -0.041 0.000 1.038 216 Q CA -0.683 55.101 55.803 -0.032 0.000 0.832 216 Q CB 3.105 31.836 28.738 -0.012 0.000 1.323 216 Q HN 0.556 nan 8.270 nan 0.000 0.448 217 I N 1.792 122.335 120.570 -0.044 0.000 2.354 217 I HA 0.388 4.566 4.170 0.014 0.000 0.292 217 I C -0.360 175.762 176.117 0.008 0.000 0.989 217 I CA -0.932 60.360 61.300 -0.013 0.000 1.188 217 I CB 1.539 39.523 38.000 -0.027 0.000 1.342 217 I HN 0.126 nan 8.210 nan 0.000 0.457 218 V N 4.806 124.736 119.914 0.027 0.000 2.555 218 V HA 0.489 4.618 4.120 0.014 0.000 0.302 218 V C -0.837 175.275 176.094 0.030 0.000 1.038 218 V CA -0.451 61.859 62.300 0.017 0.000 0.887 218 V CB 2.161 33.992 31.823 0.013 0.000 0.991 218 V HN 0.666 nan 8.190 nan 0.000 0.434 219 D N 3.052 123.459 120.400 0.012 0.000 2.936 219 D HA 0.362 5.010 4.640 0.014 0.000 0.238 219 D C -0.233 176.070 176.300 0.005 0.000 1.248 219 D CA -0.615 53.395 54.000 0.018 0.000 0.903 219 D CB 1.400 42.209 40.800 0.016 0.000 1.544 219 D HN 0.545 nan 8.370 nan 0.000 0.543 220 K N 2.674 123.080 120.400 0.010 0.000 3.156 220 K HA -0.172 4.157 4.320 0.014 0.000 0.266 220 K C 0.821 177.421 176.600 -0.000 0.000 0.966 220 K CA 0.735 57.025 56.287 0.005 0.000 0.719 220 K CB -1.671 30.829 32.500 0.001 0.000 1.333 220 K HN 0.932 nan 8.250 nan 0.000 0.468 221 G N -1.214 107.587 108.800 0.002 0.000 2.166 221 G HA2 -0.337 3.631 3.960 0.014 0.000 0.260 221 G HA3 -0.337 3.631 3.960 0.014 0.000 0.260 221 G C 0.166 175.063 174.900 -0.006 0.000 0.986 221 G CA 0.391 45.490 45.100 -0.001 0.000 0.683 221 G HN 0.308 nan 8.290 nan 0.000 0.527 222 V N 0.418 120.326 119.914 -0.011 0.000 2.459 222 V HA 0.390 4.518 4.120 0.014 0.000 0.295 222 V C 0.513 176.591 176.094 -0.026 0.000 1.029 222 V CA -0.736 61.552 62.300 -0.020 0.000 0.874 222 V CB 1.843 33.650 31.823 -0.028 0.000 0.985 222 V HN 0.372 nan 8.190 nan 0.000 0.438 223 Q N 3.547 123.331 119.800 -0.026 0.000 2.325 223 Q HA 0.236 4.584 4.340 0.014 0.000 0.256 223 Q C 1.055 177.014 176.000 -0.069 0.000 1.142 223 Q CA -0.034 55.751 55.803 -0.031 0.000 0.902 223 Q CB 0.584 29.314 28.738 -0.012 0.000 1.350 223 Q HN 0.871 nan 8.270 nan 0.000 0.449 224 I N -1.622 118.879 120.570 -0.115 0.000 3.228 224 I HA 0.105 4.283 4.170 0.014 0.000 0.279 224 I C 0.244 176.056 176.117 -0.509 0.000 1.221 224 I CA 0.415 61.548 61.300 -0.278 0.000 1.458 224 I CB 0.315 38.145 38.000 -0.282 0.000 1.105 224 I HN 0.387 nan 8.210 nan 0.000 0.445 225 H N 0.560 119.618 119.070 -0.020 0.000 2.996 225 H HA 0.506 5.071 4.556 0.015 0.000 0.368 225 H C -1.067 174.236 175.328 -0.042 0.000 1.185 225 H CA -0.629 55.414 56.048 -0.009 0.000 1.160 225 H CB 2.306 31.971 29.762 -0.162 0.000 1.820 225 H HN -0.057 nan 8.280 nan 0.000 0.547 226 T N 2.643 117.311 114.554 0.190 0.000 2.848 226 T HA 0.322 4.680 4.350 0.014 0.000 0.285 226 T C -0.605 174.195 174.700 0.166 0.000 0.995 226 T CA -0.651 61.519 62.100 0.116 0.000 0.970 226 T CB 1.525 70.461 68.868 0.114 0.000 0.976 226 T HN 0.260 nan 8.240 nan 0.000 0.441 227 L N 3.704 124.989 121.223 0.104 0.000 2.325 227 L HA 0.687 5.035 4.340 0.014 0.000 0.281 227 L C -0.734 176.211 176.870 0.125 0.000 1.004 227 L CA -0.177 54.767 54.840 0.173 0.000 0.823 227 L CB 0.800 42.971 42.059 0.187 0.000 1.236 227 L HN 0.477 nan 8.230 nan 0.000 0.415 228 K N 4.678 125.163 120.400 0.142 0.000 2.340 228 K HA 0.764 5.093 4.320 0.014 0.000 0.244 228 K C -1.043 175.639 176.600 0.136 0.000 0.973 228 K CA -1.067 55.293 56.287 0.122 0.000 0.828 228 K CB 2.230 34.808 32.500 0.130 0.000 1.226 228 K HN 0.622 nan 8.250 nan 0.000 0.437 229 R N 0.900 121.446 120.500 0.077 0.000 2.781 229 R HA 0.332 4.680 4.340 0.014 0.000 0.269 229 R C -2.069 174.115 176.300 -0.193 0.000 1.025 229 R CA -0.751 55.338 56.100 -0.020 0.000 0.914 229 R CB 0.723 31.050 30.300 0.045 0.000 1.236 229 R HN 0.672 nan 8.270 nan 0.000 0.465 230 Y N 1.803 121.714 120.300 -0.649 0.000 2.361 230 Y HA 0.319 4.878 4.550 0.014 0.000 0.337 230 Y C -0.139 175.564 175.900 -0.328 0.000 0.965 230 Y CA -0.671 57.063 58.100 -0.609 0.000 1.091 230 Y CB 1.359 39.161 38.460 -1.096 0.000 1.182 230 Y HN 0.960 nan 8.280 nan 0.000 0.450 231 N N 3.581 121.760 118.700 -0.868 0.000 2.776 231 N HA -0.195 4.553 4.740 0.014 0.000 0.249 231 N C -1.935 173.516 175.510 -0.099 0.000 1.111 231 N CA 1.368 54.006 53.050 -0.686 0.000 0.711 231 N CB -1.297 36.457 38.487 -1.223 0.000 1.065 231 N HN 0.702 nan 8.380 nan 0.000 0.556 232 L N 0.170 121.384 121.223 -0.015 0.000 2.454 232 L HA 0.378 4.727 4.340 0.014 0.000 0.258 232 L C -1.537 175.370 176.870 0.062 0.000 1.025 232 L CA -1.339 53.599 54.840 0.162 0.000 0.901 232 L CB 1.838 44.049 42.059 0.253 0.000 1.210 232 L HN -0.123 nan 8.230 nan 0.000 0.457 233 P HA 0.009 nan 4.420 nan 0.000 0.236 233 P C -0.257 177.001 177.300 -0.070 0.000 1.177 233 P CA 0.586 63.649 63.100 -0.062 0.000 0.773 233 P CB 0.467 32.083 31.700 -0.140 0.000 0.878 234 D N 0.066 120.437 120.400 -0.047 0.000 2.217 234 D HA 0.356 5.005 4.640 0.014 0.000 0.248 234 D C -0.077 176.223 176.300 -0.001 0.000 1.008 234 D CA 0.238 54.210 54.000 -0.047 0.000 0.914 234 D CB 1.394 42.139 40.800 -0.092 0.000 1.182 234 D HN -0.167 nan 8.370 nan 0.000 0.451 235 T N 0.301 114.875 114.554 0.034 0.000 3.050 235 T HA 0.259 4.618 4.350 0.014 0.000 0.310 235 T C -0.141 174.623 174.700 0.106 0.000 0.978 235 T CA -0.603 61.540 62.100 0.071 0.000 1.013 235 T CB 1.239 70.157 68.868 0.082 0.000 1.000 235 T HN 0.009 nan 8.240 nan 0.000 0.447 236 V N 3.794 123.722 119.914 0.024 0.000 2.530 236 V HA 0.382 4.511 4.120 0.014 0.000 0.282 236 V C 0.146 176.332 176.094 0.152 0.000 1.048 236 V CA -0.503 61.830 62.300 0.055 0.000 0.997 236 V CB 1.295 33.092 31.823 -0.043 0.000 0.987 236 V HN 0.688 nan 8.190 nan 0.000 0.477 237 V N 5.086 125.147 119.914 0.245 0.000 2.409 237 V HA 0.490 4.619 4.120 0.014 0.000 0.291 237 V C -0.843 175.462 176.094 0.350 0.000 1.020 237 V CA -0.559 61.916 62.300 0.292 0.000 0.848 237 V CB 1.491 33.543 31.823 0.382 0.000 0.990 237 V HN 0.944 nan 8.190 nan 0.000 0.430 238 W N 6.085 127.424 121.300 0.065 0.000 3.097 238 W HA 0.645 5.311 4.660 0.010 0.000 0.335 238 W C -1.155 175.379 176.519 0.025 0.000 1.114 238 W CA -0.580 56.798 57.345 0.056 0.000 1.231 238 W CB 1.602 31.082 29.460 0.033 0.000 1.388 238 W HN 0.501 nan 8.180 nan 0.000 0.485 239 N N 7.185 125.563 118.700 -0.536 0.000 2.397 239 N HA 0.318 5.066 4.740 0.014 0.000 0.291 239 N C -2.138 172.925 175.510 -0.746 0.000 1.065 239 N CA -1.631 50.999 53.050 -0.700 0.000 0.884 239 N CB 3.363 41.716 38.487 -0.224 0.000 1.551 239 N HN 0.191 nan 8.380 nan 0.000 0.487 240 P HA -0.041 nan 4.420 nan 0.000 0.225 240 P C 0.537 177.722 177.300 -0.190 0.000 1.156 240 P CA 0.511 63.333 63.100 -0.463 0.000 0.787 240 P CB 0.592 32.021 31.700 -0.451 0.000 0.802 241 W N -1.093 119.872 121.300 -0.559 0.000 3.028 241 W HA -0.311 4.356 4.660 0.012 0.000 0.210 241 W C 1.309 177.222 176.519 -1.010 0.000 0.619 241 W CA -0.083 56.766 57.345 -0.828 0.000 0.469 241 W CB -1.531 27.652 29.460 -0.461 0.000 2.728 241 W HN -0.199 nan 8.180 nan 0.000 0.408 242 I N 0.638 120.639 120.570 -0.947 0.000 2.133 242 I HA -0.281 3.897 4.170 0.014 0.000 0.238 242 I C 2.265 178.197 176.117 -0.308 0.000 1.074 242 I CA 1.928 62.816 61.300 -0.686 0.000 1.342 242 I CB -0.683 37.087 38.000 -0.383 0.000 1.053 242 I HN 0.224 nan 8.210 nan 0.000 0.404 243 E N 0.902 121.009 120.200 -0.154 0.000 2.072 243 E HA -0.166 4.192 4.350 0.014 0.000 0.191 243 E C 2.144 178.689 176.600 -0.091 0.000 0.985 243 E CA 1.016 57.367 56.400 -0.083 0.000 0.801 243 E CB -0.282 29.402 29.700 -0.027 0.000 0.750 243 E HN 0.343 nan 8.360 nan 0.000 0.452 244 K N 0.757 121.097 120.400 -0.101 0.000 2.097 244 K HA 0.052 4.381 4.320 0.014 0.000 0.205 244 K C 2.316 178.813 176.600 -0.171 0.000 1.050 244 K CA 0.498 56.743 56.287 -0.069 0.000 0.938 244 K CB -0.418 32.092 32.500 0.017 0.000 0.718 244 K HN -0.041 nan 8.250 nan 0.000 0.442 245 S N 1.528 116.999 115.700 -0.382 0.000 2.359 245 S HA -0.209 4.269 4.470 0.014 0.000 0.224 245 S C 1.983 176.420 174.600 -0.272 0.000 1.035 245 S CA 1.567 59.361 58.200 -0.677 0.000 1.018 245 S CB -0.197 62.534 63.200 -0.782 0.000 0.876 245 S HN 0.302 nan 8.310 nan 0.000 0.448 246 Q N 1.243 120.954 119.800 -0.149 0.000 2.135 246 Q HA -0.043 4.305 4.340 0.014 0.000 0.204 246 Q C 1.939 177.938 176.000 -0.001 0.000 0.981 246 Q CA 1.911 57.692 55.803 -0.037 0.000 0.856 246 Q CB -1.003 27.715 28.738 -0.034 0.000 0.902 246 Q HN 0.503 nan 8.270 nan 0.000 0.425 247 G N -0.878 107.913 108.800 -0.015 0.000 2.572 247 G HA2 -0.001 3.967 3.960 0.014 0.000 0.216 247 G HA3 -0.001 3.967 3.960 0.014 0.000 0.216 247 G C 0.302 175.233 174.900 0.051 0.000 1.133 247 G CA -0.111 45.000 45.100 0.018 0.000 0.791 247 G HN 0.276 nan 8.290 nan 0.000 0.538 248 M N 1.392 121.034 119.600 0.070 0.000 2.077 248 M HA 0.380 4.868 4.480 0.014 0.000 0.348 248 M C 1.583 177.993 176.300 0.183 0.000 1.252 248 M CA -0.581 54.809 55.300 0.149 0.000 1.096 248 M CB 1.863 34.605 32.600 0.237 0.000 1.568 248 M HN 0.107 nan 8.290 nan 0.000 0.456 249 A N 2.504 125.406 122.820 0.137 0.000 1.972 249 A HA -0.158 4.170 4.320 0.014 0.000 0.219 249 A C 1.393 179.057 177.584 0.134 0.000 1.169 249 A CA 1.919 54.026 52.037 0.115 0.000 0.635 249 A CB -0.419 18.626 19.000 0.076 0.000 0.810 249 A HN 0.886 nan 8.150 nan 0.000 0.446 250 D N -2.162 118.332 120.400 0.157 0.000 2.325 250 D HA 0.087 4.736 4.640 0.014 0.000 0.225 250 D C -0.018 176.396 176.300 0.190 0.000 1.096 250 D CA -0.391 53.686 54.000 0.128 0.000 0.844 250 D CB -0.582 40.268 40.800 0.084 0.000 0.925 250 D HN 0.343 nan 8.370 nan 0.000 0.513 251 F N 1.529 121.561 119.950 0.137 0.000 2.361 251 F HA 0.374 4.906 4.527 0.008 0.000 0.364 251 F C -0.343 175.567 175.800 0.182 0.000 1.120 251 F CA -0.500 57.634 58.000 0.223 0.000 1.102 251 F CB 0.630 39.787 39.000 0.262 0.000 1.183 251 F HN -0.272 nan 8.300 nan 0.000 0.476 252 E N 7.236 127.525 120.200 0.148 0.000 2.356 252 E HA 0.323 4.681 4.350 0.014 0.000 0.275 252 E C -2.721 173.907 176.600 0.047 0.000 0.904 252 E CA -1.899 54.590 56.400 0.149 0.000 0.757 252 E CB 2.280 32.020 29.700 0.066 0.000 1.232 252 E HN 0.255 nan 8.360 nan 0.000 0.442 253 P HA 0.154 nan 4.420 nan 0.000 0.274 253 P C 0.474 177.968 177.300 0.323 0.000 1.256 253 P CA -0.380 62.823 63.100 0.171 0.000 0.795 253 P CB 1.068 32.833 31.700 0.107 0.000 1.038 254 K N 0.026 120.581 120.400 0.259 0.000 2.365 254 K HA -0.026 4.302 4.320 0.014 0.000 0.199 254 K C 1.598 178.366 176.600 0.280 0.000 1.045 254 K CA 1.431 57.889 56.287 0.284 0.000 0.962 254 K CB -1.302 31.291 32.500 0.155 0.000 0.759 254 K HN 0.612 nan 8.250 nan 0.000 0.469 255 T N -2.863 111.792 114.554 0.169 0.000 3.129 255 T HA 0.075 4.434 4.350 0.014 0.000 0.251 255 T C 1.831 176.430 174.700 -0.168 0.000 1.117 255 T CA 0.502 62.587 62.100 -0.025 0.000 1.034 255 T CB 0.067 68.884 68.868 -0.084 0.000 0.968 255 T HN 0.151 nan 8.240 nan 0.000 0.526 256 G N 1.362 110.272 108.800 0.184 0.000 2.509 256 G HA2 -0.139 3.829 3.960 0.014 0.000 0.218 256 G HA3 -0.139 3.829 3.960 0.014 0.000 0.218 256 G C 1.203 176.047 174.900 -0.094 0.000 1.124 256 G CA 0.618 45.836 45.100 0.197 0.000 0.776 256 G HN 0.810 nan 8.290 nan 0.000 0.547 257 Y N 0.176 120.504 120.300 0.048 0.000 2.384 257 Y HA -0.058 4.501 4.550 0.013 0.000 0.289 257 Y C 2.381 178.085 175.900 -0.326 0.000 1.152 257 Y CA 1.288 59.250 58.100 -0.229 0.000 1.258 257 Y CB -0.347 37.891 38.460 -0.371 0.000 0.979 257 Y HN 0.296 nan 8.280 nan 0.000 0.549 258 Q N -0.027 119.160 119.800 -1.023 0.000 2.369 258 Q HA -0.114 4.235 4.340 0.014 0.000 0.206 258 Q C 1.060 176.858 176.000 -0.337 0.000 0.963 258 Q CA 1.150 56.529 55.803 -0.708 0.000 0.894 258 Q CB 0.014 28.336 28.738 -0.695 0.000 0.965 258 Q HN 0.565 nan 8.270 nan 0.000 0.475 259 Q N -0.376 119.241 119.800 -0.305 0.000 2.179 259 Q HA 0.221 4.569 4.340 0.014 0.000 0.213 259 Q C -0.490 175.391 176.000 -0.199 0.000 0.833 259 Q CA 0.047 55.770 55.803 -0.134 0.000 0.990 259 Q CB 0.819 29.604 28.738 0.078 0.000 1.132 259 Q HN 0.312 nan 8.270 nan 0.000 0.493 260 M N -1.653 117.711 119.600 -0.393 0.000 2.572 260 M HA 0.716 5.204 4.480 0.014 0.000 0.299 260 M C -1.292 174.891 176.300 -0.196 0.000 1.205 260 M CA -1.358 53.763 55.300 -0.298 0.000 0.876 260 M CB 2.368 34.586 32.600 -0.637 0.000 1.728 260 M HN -0.101 nan 8.290 nan 0.000 0.458 261 I N 1.491 122.026 120.570 -0.059 0.000 2.571 261 I HA 0.533 4.712 4.170 0.014 0.000 0.289 261 I C -1.613 174.547 176.117 0.071 0.000 1.115 261 I CA -0.484 60.742 61.300 -0.123 0.000 1.045 261 I CB 1.935 39.780 38.000 -0.259 0.000 1.238 261 I HN 0.995 nan 8.210 nan 0.000 0.424 262 C N 7.804 127.117 119.300 0.021 0.000 2.325 262 C HA 0.572 5.040 4.460 0.014 0.000 0.347 262 C C 0.182 175.259 174.990 0.144 0.000 1.263 262 C CA -0.524 58.533 59.018 0.064 0.000 1.806 262 C CB -1.042 26.690 27.740 -0.013 0.000 2.405 262 C HN 0.464 nan 8.230 nan 0.000 0.537 263 I N 3.938 124.668 120.570 0.267 0.000 2.420 263 I HA 0.291 4.470 4.170 0.014 0.000 0.282 263 I C -0.397 175.862 176.117 0.235 0.000 1.019 263 I CA -0.058 61.392 61.300 0.249 0.000 1.130 263 I CB 0.958 39.093 38.000 0.225 0.000 1.262 263 I HN 0.668 nan 8.210 nan 0.000 0.454 264 E N 8.141 128.408 120.200 0.112 0.000 2.149 264 E HA 0.313 4.671 4.350 0.014 0.000 0.255 264 E C -2.568 174.089 176.600 0.095 0.000 0.888 264 E CA -1.871 54.568 56.400 0.064 0.000 0.742 264 E CB 1.501 31.137 29.700 -0.107 0.000 1.164 264 E HN 0.277 nan 8.360 nan 0.000 0.422 265 P HA 0.251 nan 4.420 nan 0.000 0.280 265 P C -0.092 177.353 177.300 0.243 0.000 1.244 265 P CA -0.017 63.204 63.100 0.202 0.000 0.784 265 P CB 1.650 33.505 31.700 0.257 0.000 0.913 266 G N 1.017 109.913 108.800 0.160 0.000 2.548 266 G HA2 0.315 4.284 3.960 0.014 0.000 0.301 266 G HA3 0.315 4.284 3.960 0.014 0.000 0.301 266 G C -2.163 172.833 174.900 0.159 0.000 1.349 266 G CA -0.576 44.632 45.100 0.179 0.000 0.792 266 G HN 0.615 nan 8.290 nan 0.000 0.481 267 H N -0.545 118.570 119.070 0.075 0.000 2.786 267 H HA 0.496 5.060 4.556 0.013 0.000 0.284 267 H C 0.581 175.780 175.328 -0.214 0.000 1.104 267 H CA -0.203 55.835 56.048 -0.017 0.000 1.339 267 H CB 1.180 30.930 29.762 -0.020 0.000 1.427 267 H HN 0.650 nan 8.280 nan 0.000 0.497 268 V N 1.989 121.790 119.914 -0.189 0.000 3.426 268 V HA 0.033 4.161 4.120 0.014 0.000 0.279 268 V C 1.888 177.780 176.094 -0.337 0.000 1.544 268 V CA 0.678 62.787 62.300 -0.319 0.000 1.017 268 V CB -0.019 31.476 31.823 -0.547 0.000 0.821 268 V HN 0.809 nan 8.190 nan 0.000 0.432 269 H N 2.599 121.485 119.070 -0.307 0.000 2.456 269 H HA 0.081 4.645 4.556 0.014 0.000 0.296 269 H C 0.360 175.549 175.328 -0.232 0.000 1.079 269 H CA 1.742 57.636 56.048 -0.256 0.000 1.322 269 H CB 0.036 29.656 29.762 -0.237 0.000 1.388 269 H HN 0.721 nan 8.280 nan 0.000 0.538 270 D N -0.482 119.406 120.400 -0.852 0.000 2.677 270 D HA 0.244 4.893 4.640 0.014 0.000 0.298 270 D C -1.282 174.701 176.300 -0.529 0.000 1.250 270 D CA -0.984 52.685 54.000 -0.551 0.000 0.888 270 D CB 0.082 40.676 40.800 -0.343 0.000 1.397 270 D HN -0.015 nan 8.370 nan 0.000 0.461 271 F N -0.094 119.723 119.950 -0.222 0.000 2.385 271 F HA 0.453 4.987 4.527 0.012 0.000 0.336 271 F C 0.753 176.295 175.800 -0.430 0.000 1.100 271 F CA -0.756 57.065 58.000 -0.298 0.000 1.116 271 F CB 1.018 39.895 39.000 -0.204 0.000 1.166 271 F HN 0.100 nan 8.300 nan 0.000 0.511 272 I N 2.072 122.261 120.570 -0.635 0.000 2.529 272 I HA 0.135 4.314 4.170 0.014 0.000 0.284 272 I C -0.078 175.788 176.117 -0.418 0.000 1.082 272 I CA 0.258 61.086 61.300 -0.787 0.000 1.406 272 I CB 0.643 37.707 38.000 -1.559 0.000 1.405 272 I HN 0.456 nan 8.210 nan 0.000 0.548 273 S N 6.852 122.446 115.700 -0.176 0.000 2.498 273 S HA 0.533 5.011 4.470 0.014 0.000 0.317 273 S C -0.701 173.935 174.600 0.059 0.000 1.090 273 S CA -0.488 57.705 58.200 -0.012 0.000 1.089 273 S CB 1.246 64.450 63.200 0.006 0.000 0.997 273 S HN 0.249 nan 8.310 nan 0.000 0.470 274 L N 3.539 124.856 121.223 0.157 0.000 2.305 274 L HA 0.687 5.035 4.340 0.014 0.000 0.284 274 L C 0.387 177.335 176.870 0.130 0.000 1.013 274 L CA -0.418 54.533 54.840 0.184 0.000 0.819 274 L CB 0.904 43.144 42.059 0.302 0.000 1.227 274 L HN 0.774 nan 8.230 nan 0.000 0.417 275 A N 6.405 129.285 122.820 0.099 0.000 2.386 275 A HA 0.538 4.866 4.320 0.014 0.000 0.246 275 A C -2.287 175.338 177.584 0.068 0.000 1.089 275 A CA -0.964 51.116 52.037 0.071 0.000 0.790 275 A CB -0.687 18.348 19.000 0.058 0.000 1.042 275 A HN 0.625 nan 8.150 nan 0.000 0.497 276 P HA 0.186 nan 4.420 nan 0.000 0.262 276 P C 1.008 178.331 177.300 0.039 0.000 1.182 276 P CA 2.116 65.236 63.100 0.035 0.000 0.761 276 P CB 0.443 32.153 31.700 0.017 0.000 0.795 277 G N 1.537 110.361 108.800 0.039 0.000 2.212 277 G HA2 -0.231 3.737 3.960 0.014 0.000 0.266 277 G HA3 -0.231 3.737 3.960 0.014 0.000 0.266 277 G C 0.238 175.172 174.900 0.057 0.000 0.978 277 G CA -0.016 45.107 45.100 0.039 0.000 0.632 277 G HN 0.468 nan 8.290 nan 0.000 0.537 278 K N 0.548 120.995 120.400 0.078 0.000 2.098 278 K HA 0.637 4.965 4.320 0.014 0.000 0.257 278 K C 0.424 177.104 176.600 0.134 0.000 0.999 278 K CA -0.114 56.235 56.287 0.103 0.000 0.924 278 K CB 1.123 33.692 32.500 0.115 0.000 1.028 278 K HN 0.361 nan 8.250 nan 0.000 0.466 279 K N 0.441 120.932 120.400 0.151 0.000 2.328 279 K HA 0.429 4.757 4.320 0.014 0.000 0.246 279 K C -1.214 175.554 176.600 0.280 0.000 0.955 279 K CA -0.830 55.567 56.287 0.182 0.000 0.817 279 K CB 1.958 34.526 32.500 0.113 0.000 1.208 279 K HN 0.549 nan 8.250 nan 0.000 0.432 280 W N 3.693 125.054 121.300 0.102 0.000 2.915 280 W HA 0.397 5.065 4.660 0.014 0.000 0.337 280 W C -1.418 175.143 176.519 0.070 0.000 1.102 280 W CA -0.315 57.101 57.345 0.118 0.000 1.224 280 W CB 1.195 30.795 29.460 0.232 0.000 1.416 280 W HN 0.669 nan 8.180 nan 0.000 0.503 281 N N 3.878 122.143 118.700 -0.724 0.000 2.525 281 N HA 0.845 5.594 4.740 0.014 0.000 0.270 281 N C -1.778 173.110 175.510 -1.036 0.000 1.321 281 N CA -0.568 52.027 53.050 -0.757 0.000 0.797 281 N CB 1.857 40.208 38.487 -0.226 0.000 1.529 281 N HN 0.787 nan 8.380 nan 0.000 0.491 282 A N -0.428 121.991 122.820 -0.667 0.000 2.564 282 A HA 0.728 5.056 4.320 0.014 0.000 0.291 282 A C -2.236 175.389 177.584 0.068 0.000 1.102 282 A CA -0.736 51.056 52.037 -0.408 0.000 0.660 282 A CB 0.948 19.596 19.000 -0.586 0.000 1.283 282 A HN 1.063 nan 8.150 nan 0.000 0.430 283 Y N -1.724 118.673 120.300 0.161 0.000 2.656 283 Y HA 0.759 5.317 4.550 0.013 0.000 0.334 283 Y C -0.963 174.995 175.900 0.097 0.000 1.179 283 Y CA -0.765 57.425 58.100 0.150 0.000 1.050 283 Y CB 0.987 39.478 38.460 0.052 0.000 1.308 283 Y HN 0.915 nan 8.280 nan 0.000 0.456 284 Q N 2.062 121.929 119.800 0.112 0.000 2.309 284 Q HA 0.695 5.043 4.340 0.014 0.000 0.264 284 Q C -2.251 173.809 176.000 0.099 0.000 1.008 284 Q CA -1.139 54.669 55.803 0.008 0.000 0.853 284 Q CB 2.100 30.578 28.738 -0.433 0.000 1.314 284 Q HN 0.855 nan 8.270 nan 0.000 0.448 285 L N 5.291 126.612 121.223 0.163 0.000 2.404 285 L HA 0.493 4.841 4.340 0.014 0.000 0.272 285 L C -1.823 175.111 176.870 0.107 0.000 0.980 285 L CA -0.303 54.588 54.840 0.085 0.000 0.836 285 L CB 1.407 43.533 42.059 0.112 0.000 1.238 285 L HN 0.772 nan 8.230 nan 0.000 0.408 289 E N 0.000 120.247 120.200 0.078 0.000 2.725 289 E HA 0.000 4.358 4.350 0.014 0.000 0.291 289 E CA 0.000 56.431 56.400 0.052 0.000 0.976 289 E CB 0.000 29.729 29.700 0.049 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440