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 2qlz_1_C DATA FIRST_RESID 2 DATA SEQUENCE EPDLFYILGN KVRRDLLSHL TCXECYFSLL SSKXSVSSTA VAKHLKIXER DATA SEQUENCE EGVLQSYEKX XXXXXXTKKY YKISIAKSYV FTLTPEXFWY KGLDLGDXEL DATA SEQUENCE RDFEISLSGL DTEPSTLKEX ITDFIKANKE LEKVLEAFKT IESYRSSLXR DATA SEQUENCE KIKEAYLKEI GDXTQLAILH YLLLNGRATV EELSDRLNLK EREVREKISE DATA SEQUENCE XARFVPVKII NDNTVVLDED QI 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.625 176.600 0.041 0.000 1.382 2 E CA 0.000 56.434 56.400 0.057 0.000 0.976 2 E CB 0.000 29.747 29.700 0.079 0.000 0.812 3 P HA 0.140 nan 4.420 nan 0.000 0.265 3 P C -0.510 176.784 177.300 -0.010 0.000 1.193 3 P CA -0.178 62.939 63.100 0.028 0.000 0.765 3 P CB 0.662 32.384 31.700 0.036 0.000 0.823 4 D N 2.724 123.126 120.400 0.004 0.000 2.402 4 D HA 0.063 4.704 4.640 0.002 0.000 0.235 4 D C 1.153 177.429 176.300 -0.038 0.000 1.226 4 D CA -0.123 53.861 54.000 -0.026 0.000 0.918 4 D CB 0.223 41.039 40.800 0.026 0.000 1.043 4 D HN 0.265 nan 8.370 nan 0.000 0.506 5 L N 2.877 123.935 121.223 -0.274 0.000 2.156 5 L HA -0.124 4.218 4.340 0.002 0.000 0.208 5 L C 1.804 178.515 176.870 -0.265 0.000 1.095 5 L CA 0.452 55.108 54.840 -0.307 0.000 0.770 5 L CB -0.289 41.486 42.059 -0.474 0.000 0.914 5 L HN 0.337 nan 8.230 nan 0.000 0.439 6 F N -0.345 119.469 119.950 -0.228 0.000 2.069 6 F HA -0.307 4.220 4.527 0.001 0.000 0.298 6 F C 2.610 178.350 175.800 -0.101 0.000 1.113 6 F CA 1.626 59.501 58.000 -0.209 0.000 1.214 6 F CB -1.257 37.573 39.000 -0.283 0.000 0.978 6 F HN 0.028 nan 8.300 nan 0.000 0.474 7 Y N 0.609 120.937 120.300 0.045 0.000 2.145 7 Y HA -0.211 4.342 4.550 0.003 0.000 0.286 7 Y C 2.254 178.146 175.900 -0.014 0.000 1.145 7 Y CA 1.318 59.420 58.100 0.004 0.000 1.148 7 Y CB -0.487 37.970 38.460 -0.005 0.000 0.981 7 Y HN -0.068 nan 8.280 nan 0.000 0.507 8 I N 0.524 120.986 120.570 -0.180 0.000 2.179 8 I HA -0.304 3.867 4.170 0.002 0.000 0.242 8 I C 2.367 178.360 176.117 -0.207 0.000 1.088 8 I CA 1.531 62.684 61.300 -0.245 0.000 1.357 8 I CB -1.404 36.544 38.000 -0.086 0.000 1.051 8 I HN 0.365 nan 8.210 nan 0.000 0.409 9 L N 0.183 121.334 121.223 -0.119 0.000 2.395 9 L HA 0.006 4.348 4.340 0.002 0.000 0.218 9 L C 1.833 178.654 176.870 -0.080 0.000 1.130 9 L CA 0.563 55.355 54.840 -0.079 0.000 0.826 9 L CB -0.747 41.298 42.059 -0.024 0.000 0.941 9 L HN 0.266 nan 8.230 nan 0.000 0.451 10 G N 0.805 109.546 108.800 -0.098 0.000 3.397 10 G HA2 -0.056 3.905 3.960 0.002 0.000 0.248 10 G HA3 -0.056 3.905 3.960 0.002 0.000 0.248 10 G C 0.027 174.849 174.900 -0.131 0.000 1.284 10 G CA -0.034 45.013 45.100 -0.089 0.000 1.570 10 G HN 0.316 nan 8.290 nan 0.000 0.587 11 N N -0.043 118.561 118.700 -0.159 0.000 2.455 11 N HA 0.057 4.798 4.740 0.002 0.000 0.285 11 N C 1.209 176.610 175.510 -0.182 0.000 1.080 11 N CA -0.494 52.445 53.050 -0.185 0.000 0.932 11 N CB 1.312 39.629 38.487 -0.283 0.000 1.610 11 N HN 0.167 nan 8.380 nan 0.000 0.493 12 K N 1.176 121.494 120.400 -0.137 0.000 2.097 12 K HA -0.047 4.274 4.320 0.002 0.000 0.206 12 K C 1.140 177.661 176.600 -0.132 0.000 1.049 12 K CA 1.378 57.602 56.287 -0.104 0.000 0.933 12 K CB -0.090 32.372 32.500 -0.063 0.000 0.717 12 K HN 0.219 nan 8.250 nan 0.000 0.442 13 V N 1.467 121.255 119.914 -0.211 0.000 2.548 13 V HA -0.092 4.029 4.120 0.002 0.000 0.249 13 V C 2.432 178.376 176.094 -0.251 0.000 1.055 13 V CA 1.452 63.620 62.300 -0.220 0.000 1.065 13 V CB -0.534 31.148 31.823 -0.236 0.000 0.681 13 V HN 0.338 nan 8.190 nan 0.000 0.462 14 R N -0.199 120.093 120.500 -0.347 0.000 2.092 14 R HA -0.058 4.283 4.340 0.002 0.000 0.231 14 R C 2.565 178.786 176.300 -0.132 0.000 1.119 14 R CA 1.176 57.129 56.100 -0.245 0.000 0.970 14 R CB -0.243 29.893 30.300 -0.272 0.000 0.864 14 R HN 0.455 nan 8.270 nan 0.000 0.440 15 R N 0.209 120.642 120.500 -0.113 0.000 2.081 15 R HA -0.145 4.196 4.340 0.002 0.000 0.235 15 R C 1.849 178.132 176.300 -0.028 0.000 1.131 15 R CA 1.803 57.868 56.100 -0.058 0.000 0.960 15 R CB -0.290 29.983 30.300 -0.046 0.000 0.856 15 R HN 0.207 nan 8.270 nan 0.000 0.436 16 D N 0.443 120.830 120.400 -0.022 0.000 2.097 16 D HA -0.113 4.528 4.640 0.002 0.000 0.197 16 D C 1.875 178.250 176.300 0.124 0.000 0.984 16 D CA 0.930 54.954 54.000 0.040 0.000 0.826 16 D CB 0.062 40.884 40.800 0.038 0.000 0.973 16 D HN 0.053 nan 8.370 nan 0.000 0.460 17 L N -0.034 121.212 121.223 0.038 0.000 2.013 17 L HA -0.190 4.151 4.340 0.002 0.000 0.212 17 L C 2.605 179.504 176.870 0.049 0.000 1.073 17 L CA 0.893 55.750 54.840 0.028 0.000 0.753 17 L CB -0.443 41.587 42.059 -0.049 0.000 0.890 17 L HN 0.204 nan 8.230 nan 0.000 0.432 18 L N -0.585 120.644 121.223 0.010 0.000 2.083 18 L HA -0.191 4.150 4.340 0.002 0.000 0.209 18 L C 2.736 179.621 176.870 0.026 0.000 1.083 18 L CA 1.511 56.360 54.840 0.016 0.000 0.752 18 L CB -0.533 41.526 42.059 -0.001 0.000 0.899 18 L HN 0.411 nan 8.230 nan 0.000 0.433 19 S N -2.032 113.667 115.700 -0.002 0.000 2.555 19 S HA -0.135 4.336 4.470 0.002 0.000 0.230 19 S C 1.469 175.971 174.600 -0.165 0.000 0.978 19 S CA 0.605 58.782 58.200 -0.038 0.000 0.934 19 S CB -0.329 62.839 63.200 -0.054 0.000 0.766 19 S HN 0.515 nan 8.310 nan 0.000 0.533 20 H N 0.616 119.616 119.070 -0.118 0.000 2.379 20 H HA 0.395 4.952 4.556 0.002 0.000 0.308 20 H C 1.834 177.152 175.328 -0.017 0.000 1.047 20 H CA 1.009 56.920 56.048 -0.228 0.000 1.371 20 H CB -0.191 29.374 29.762 -0.328 0.000 1.449 20 H HN 0.207 nan 8.280 nan 0.000 0.564 21 L N 0.064 121.364 121.223 0.129 0.000 2.189 21 L HA -0.202 4.139 4.340 0.002 0.000 0.214 21 L C 2.086 179.007 176.870 0.085 0.000 1.097 21 L CA 1.275 56.182 54.840 0.113 0.000 0.764 21 L CB -0.360 41.757 42.059 0.096 0.000 0.900 21 L HN 0.311 nan 8.230 nan 0.000 0.436 22 T N -1.803 112.792 114.554 0.067 0.000 2.962 22 T HA -0.074 4.277 4.350 0.002 0.000 0.270 22 T C 0.735 175.392 174.700 -0.071 0.000 1.088 22 T CA 0.509 62.638 62.100 0.049 0.000 1.127 22 T CB -0.041 68.894 68.868 0.110 0.000 0.883 22 T HN 0.332 nan 8.240 nan 0.000 0.493 26 C N 0.187 119.405 119.300 -0.136 0.000 2.674 26 C HA 0.354 4.816 4.460 0.002 0.000 0.276 26 C C 0.454 175.227 174.990 -0.362 0.000 1.300 26 C CA -0.101 58.733 59.018 -0.307 0.000 1.732 26 C CB -0.670 26.762 27.740 -0.513 0.000 2.076 26 C HN 0.203 nan 8.230 nan 0.000 0.548 27 Y N -0.970 119.347 120.300 0.028 0.000 2.409 27 Y HA 0.427 4.978 4.550 0.002 0.000 0.339 27 Y C 0.940 176.913 175.900 0.122 0.000 1.033 27 Y CA -1.028 57.135 58.100 0.105 0.000 1.094 27 Y CB 0.587 39.164 38.460 0.196 0.000 1.210 27 Y HN -0.048 nan 8.280 nan 0.000 0.456 28 F N 1.294 121.341 119.950 0.162 0.000 2.031 28 F HA -0.121 4.407 4.527 0.002 0.000 0.295 28 F C 1.373 177.206 175.800 0.055 0.000 1.133 28 F CA 1.392 59.438 58.000 0.076 0.000 1.188 28 F CB -0.402 38.633 39.000 0.058 0.000 0.974 28 F HN 0.457 nan 8.300 nan 0.000 0.473 29 S N -0.682 115.218 115.700 0.333 0.000 2.786 29 S HA 0.411 4.882 4.470 0.002 0.000 0.307 29 S C 0.389 174.941 174.600 -0.080 0.000 1.121 29 S CA -0.619 57.639 58.200 0.096 0.000 0.975 29 S CB 1.218 64.387 63.200 -0.051 0.000 1.220 29 S HN 0.203 nan 8.310 nan 0.000 0.550 30 L N 0.041 121.140 121.223 -0.206 0.000 2.607 30 L HA 0.428 4.769 4.340 0.002 0.000 0.228 30 L C -0.454 175.873 176.870 -0.906 0.000 1.123 30 L CA 0.174 54.763 54.840 -0.418 0.000 0.890 30 L CB -0.291 41.679 42.059 -0.147 0.000 1.103 30 L HN 0.440 nan 8.230 nan 0.000 0.468 31 L N -1.377 119.403 121.223 -0.739 0.000 2.354 31 L HA 0.412 4.753 4.340 0.002 0.000 0.264 31 L C 0.065 176.756 176.870 -0.299 0.000 1.008 31 L CA -0.514 54.027 54.840 -0.499 0.000 0.819 31 L CB 2.384 44.316 42.059 -0.212 0.000 1.339 31 L HN -0.136 nan 8.230 nan 0.000 0.420 32 S N -0.130 115.554 115.700 -0.027 0.000 2.576 32 S HA 0.019 4.491 4.470 0.002 0.000 0.276 32 S C 1.194 175.782 174.600 -0.020 0.000 1.339 32 S CA -0.038 58.185 58.200 0.038 0.000 1.039 32 S CB 1.542 64.781 63.200 0.065 0.000 0.902 32 S HN 0.845 nan 8.310 nan 0.000 0.516 33 S N 2.413 118.104 115.700 -0.016 0.000 2.380 33 S HA -0.137 4.334 4.470 0.002 0.000 0.229 33 S C 0.923 175.504 174.600 -0.033 0.000 1.043 33 S CA 1.050 59.230 58.200 -0.033 0.000 1.038 33 S CB -0.195 62.990 63.200 -0.026 0.000 0.872 33 S HN 0.482 nan 8.310 nan 0.000 0.456 37 V N 1.262 121.172 119.914 -0.006 0.000 2.971 37 V HA 0.946 5.068 4.120 0.002 0.000 0.309 37 V C 0.181 176.274 176.094 -0.002 0.000 1.130 37 V CA -0.281 62.022 62.300 0.005 0.000 0.964 37 V CB 1.558 33.397 31.823 0.026 0.000 1.029 37 V HN 0.898 nan 8.190 nan 0.000 0.427 38 S N 1.994 117.693 115.700 -0.002 0.000 2.589 38 S HA 0.284 4.755 4.470 0.002 0.000 0.265 38 S C 0.816 175.413 174.600 -0.004 0.000 1.342 38 S CA 0.410 58.606 58.200 -0.007 0.000 1.005 38 S CB 1.228 64.421 63.200 -0.010 0.000 0.909 38 S HN 2.042 nan 8.310 nan 0.000 0.555 39 S N 0.759 116.455 115.700 -0.006 0.000 2.561 39 S HA 0.162 4.634 4.470 0.002 0.000 0.245 39 S C 1.167 175.764 174.600 -0.006 0.000 1.001 39 S CA -0.121 58.078 58.200 -0.003 0.000 1.002 39 S CB -1.071 62.132 63.200 0.004 0.000 0.805 39 S HN 0.771 nan 8.310 nan 0.000 0.458 40 T N 1.998 116.544 114.554 -0.013 0.000 2.607 40 T HA -0.147 4.204 4.350 0.002 0.000 0.267 40 T C 2.167 176.834 174.700 -0.055 0.000 1.049 40 T CA 1.794 63.878 62.100 -0.027 0.000 1.162 40 T CB -0.784 68.069 68.868 -0.026 0.000 0.863 40 T HN 0.627 nan 8.240 nan 0.000 0.424 41 A N 0.938 123.724 122.820 -0.057 0.000 1.865 41 A HA -0.101 4.220 4.320 0.002 0.000 0.217 41 A C 2.648 180.182 177.584 -0.083 0.000 1.191 41 A CA 1.811 53.787 52.037 -0.102 0.000 0.623 41 A CB -1.222 17.764 19.000 -0.024 0.000 0.826 41 A HN 0.347 nan 8.150 nan 0.000 0.444 42 V N -0.163 119.758 119.914 0.012 0.000 2.287 42 V HA -0.293 3.828 4.120 0.002 0.000 0.248 42 V C 3.083 179.177 176.094 -0.000 0.000 1.053 42 V CA 2.154 64.480 62.300 0.043 0.000 1.027 42 V CB -1.316 30.517 31.823 0.017 0.000 0.646 42 V HN 0.656 nan 8.190 nan 0.000 0.447 43 A N -0.116 122.694 122.820 -0.017 0.000 1.883 43 A HA -0.280 4.041 4.320 0.002 0.000 0.217 43 A C 2.478 180.036 177.584 -0.043 0.000 1.186 43 A CA 2.581 54.612 52.037 -0.010 0.000 0.624 43 A CB -0.686 18.319 19.000 0.009 0.000 0.822 43 A HN 0.394 nan 8.150 nan 0.000 0.444 44 K N -1.039 119.299 120.400 -0.102 0.000 2.074 44 K HA -0.204 4.117 4.320 0.002 0.000 0.209 44 K C 2.113 178.615 176.600 -0.164 0.000 1.048 44 K CA 2.014 58.206 56.287 -0.158 0.000 0.926 44 K CB -0.970 31.379 32.500 -0.252 0.000 0.713 44 K HN 0.807 nan 8.250 nan 0.000 0.444 45 H N -0.029 119.009 119.070 -0.053 0.000 2.326 45 H HA 0.087 4.644 4.556 0.002 0.000 0.301 45 H C 2.278 177.540 175.328 -0.110 0.000 1.081 45 H CA 1.828 57.828 56.048 -0.080 0.000 1.334 45 H CB -0.413 29.296 29.762 -0.089 0.000 1.385 45 H HN 0.212 nan 8.280 nan 0.000 0.504 46 L N 0.507 121.707 121.223 -0.037 0.000 2.042 46 L HA -0.177 4.164 4.340 0.002 0.000 0.210 46 L C 2.721 179.512 176.870 -0.132 0.000 1.076 46 L CA 1.120 55.827 54.840 -0.222 0.000 0.749 46 L CB -0.254 41.557 42.059 -0.413 0.000 0.893 46 L HN 0.072 nan 8.230 nan 0.000 0.432 47 K N 0.536 120.914 120.400 -0.036 0.000 2.063 47 K HA -0.078 4.244 4.320 0.002 0.000 0.208 47 K C 1.151 177.770 176.600 0.032 0.000 1.048 47 K CA 0.986 57.285 56.287 0.021 0.000 0.928 47 K CB -0.379 32.133 32.500 0.020 0.000 0.713 47 K HN 0.162 nan 8.250 nan 0.000 0.442 51 R N 1.334 121.873 120.500 0.064 0.000 2.119 51 R HA -0.213 4.128 4.340 0.002 0.000 0.246 51 R C 1.523 177.858 176.300 0.057 0.000 1.146 51 R CA 2.220 58.354 56.100 0.057 0.000 0.962 51 R CB -0.093 30.242 30.300 0.060 0.000 0.863 51 R HN 0.149 nan 8.270 nan 0.000 0.442 52 E N -1.170 119.074 120.200 0.074 0.000 2.435 52 E HA 0.016 4.367 4.350 0.002 0.000 0.195 52 E C 0.641 177.276 176.600 0.059 0.000 1.029 52 E CA 0.878 57.323 56.400 0.076 0.000 0.865 52 E CB 0.055 29.826 29.700 0.119 0.000 0.833 52 E HN 0.569 nan 8.360 nan 0.000 0.510 53 G N -0.603 108.231 108.800 0.057 0.000 2.137 53 G HA2 -0.247 3.714 3.960 0.002 0.000 0.237 53 G HA3 -0.247 3.714 3.960 0.002 0.000 0.237 53 G C 0.837 175.772 174.900 0.058 0.000 1.002 53 G CA 0.421 45.553 45.100 0.054 0.000 0.702 53 G HN 0.231 nan 8.290 nan 0.000 0.515 54 V N -0.343 119.607 119.914 0.059 0.000 2.685 54 V HA 0.365 4.486 4.120 0.002 0.000 0.244 54 V C 1.629 177.767 176.094 0.073 0.000 1.054 54 V CA 1.453 63.787 62.300 0.056 0.000 1.076 54 V CB 0.030 31.876 31.823 0.038 0.000 0.725 54 V HN 0.405 nan 8.190 nan 0.000 0.467 55 L N -0.363 120.911 121.223 0.084 0.000 2.304 55 L HA 0.611 4.953 4.340 0.002 0.000 0.268 55 L C -0.570 176.401 176.870 0.169 0.000 1.010 55 L CA -0.385 54.535 54.840 0.134 0.000 0.813 55 L CB 1.898 44.023 42.059 0.110 0.000 1.315 55 L HN 0.125 nan 8.230 nan 0.000 0.445 56 Q N 0.574 120.521 119.800 0.245 0.000 2.263 56 Q HA 0.292 4.634 4.340 0.002 0.000 0.262 56 Q C -1.204 174.941 176.000 0.241 0.000 0.984 56 Q CA -0.419 55.496 55.803 0.188 0.000 0.813 56 Q CB 2.320 31.144 28.738 0.144 0.000 1.299 56 Q HN 0.704 nan 8.270 nan 0.000 0.428 57 S N 2.115 117.863 115.700 0.080 0.000 2.554 57 S HA 0.539 5.011 4.470 0.002 0.000 0.278 57 S C -0.912 173.554 174.600 -0.223 0.000 1.242 57 S CA -0.403 57.713 58.200 -0.139 0.000 1.051 57 S CB 0.673 63.733 63.200 -0.232 0.000 0.986 57 S HN 0.447 nan 8.310 nan 0.000 0.502 58 Y N 0.730 120.653 120.300 -0.628 0.000 2.334 58 Y HA 0.363 4.914 4.550 0.002 0.000 0.336 58 Y C 0.621 176.258 175.900 -0.439 0.000 0.960 58 Y CA -1.142 56.599 58.100 -0.598 0.000 1.164 58 Y CB 1.108 38.899 38.460 -1.115 0.000 1.155 58 Y HN 0.760 nan 8.280 nan 0.000 0.478 59 E N 5.201 125.305 120.200 -0.159 0.000 1.881 59 E HA 0.078 4.429 4.350 0.002 0.000 0.264 59 E C -0.256 176.334 176.600 -0.016 0.000 1.243 59 E CA 0.146 56.493 56.400 -0.087 0.000 0.965 59 E CB 0.192 29.845 29.700 -0.078 0.000 1.055 59 E HN 0.494 nan 8.360 nan 0.000 0.412 69 K N 1.230 121.657 120.400 0.045 0.000 2.571 69 K HA 0.706 5.028 4.320 0.002 0.000 0.252 69 K C -1.515 175.129 176.600 0.074 0.000 0.956 69 K CA -0.812 55.513 56.287 0.062 0.000 0.822 69 K CB 1.612 34.153 32.500 0.068 0.000 1.286 69 K HN 0.124 nan 8.250 nan 0.000 0.439 70 K N 2.855 123.288 120.400 0.054 0.000 2.367 70 K HA 0.486 4.807 4.320 0.002 0.000 0.263 70 K C -1.029 175.534 176.600 -0.063 0.000 1.000 70 K CA -0.552 55.712 56.287 -0.039 0.000 0.891 70 K CB 0.620 33.076 32.500 -0.073 0.000 1.117 70 K HN 0.769 nan 8.250 nan 0.000 0.443 71 Y N 2.053 122.211 120.300 -0.237 0.000 2.675 71 Y HA 0.621 5.172 4.550 0.002 0.000 0.328 71 Y C -1.408 174.220 175.900 -0.453 0.000 1.092 71 Y CA -1.003 56.962 58.100 -0.226 0.000 1.190 71 Y CB 0.874 39.275 38.460 -0.097 0.000 1.350 71 Y HN 0.353 nan 8.280 nan 0.000 0.525 72 Y N 0.008 120.397 120.300 0.148 0.000 2.553 72 Y HA 0.628 5.179 4.550 0.002 0.000 0.347 72 Y C -0.645 175.300 175.900 0.075 0.000 1.019 72 Y CA -1.333 56.813 58.100 0.077 0.000 1.032 72 Y CB 2.600 41.118 38.460 0.096 0.000 1.284 72 Y HN 0.455 nan 8.280 nan 0.000 0.466 73 K N 1.872 122.431 120.400 0.265 0.000 2.435 73 K HA 0.593 4.914 4.320 0.002 0.000 0.251 73 K C -1.483 175.240 176.600 0.206 0.000 0.954 73 K CA -0.914 55.490 56.287 0.194 0.000 0.820 73 K CB 2.764 35.348 32.500 0.139 0.000 1.292 73 K HN 0.521 nan 8.250 nan 0.000 0.436 74 I N 1.686 122.343 120.570 0.146 0.000 2.371 74 I HA 0.009 4.180 4.170 0.002 0.000 0.290 74 I C 0.787 176.970 176.117 0.111 0.000 1.028 74 I CA 0.317 61.687 61.300 0.116 0.000 1.345 74 I CB 1.379 39.432 38.000 0.088 0.000 1.407 74 I HN 0.621 nan 8.210 nan 0.000 0.501 75 S N 6.131 121.891 115.700 0.101 0.000 2.535 75 S HA 0.267 4.739 4.470 0.002 0.000 0.214 75 S C 0.426 175.068 174.600 0.070 0.000 0.980 75 S CA -0.122 58.131 58.200 0.089 0.000 0.907 75 S CB -0.376 62.874 63.200 0.083 0.000 0.790 75 S HN 0.557 nan 8.310 nan 0.000 0.510 76 I N -1.694 118.916 120.570 0.067 0.000 2.910 76 I HA 0.907 5.078 4.170 0.002 0.000 0.310 76 I C -0.642 175.508 176.117 0.055 0.000 1.043 76 I CA -1.620 59.717 61.300 0.061 0.000 1.053 76 I CB 1.976 40.017 38.000 0.068 0.000 1.242 76 I HN -0.129 nan 8.210 nan 0.000 0.452 77 A N 3.165 126.013 122.820 0.047 0.000 2.855 77 A HA 0.591 4.913 4.320 0.002 0.000 0.313 77 A C -0.695 176.904 177.584 0.024 0.000 1.173 77 A CA -0.622 51.435 52.037 0.033 0.000 0.753 77 A CB 0.353 19.366 19.000 0.021 0.000 1.200 77 A HN 0.650 nan 8.150 nan 0.000 0.442 78 K N 0.621 121.048 120.400 0.045 0.000 2.422 78 K HA 0.700 5.021 4.320 0.002 0.000 0.251 78 K C -0.916 175.723 176.600 0.065 0.000 0.933 78 K CA -0.586 55.726 56.287 0.042 0.000 0.798 78 K CB 2.491 35.066 32.500 0.125 0.000 1.238 78 K HN 0.427 nan 8.250 nan 0.000 0.428 79 S N 1.259 116.959 115.700 -0.000 0.000 2.503 79 S HA 0.584 5.055 4.470 0.002 0.000 0.301 79 S C -1.342 173.306 174.600 0.080 0.000 1.087 79 S CA -0.561 57.698 58.200 0.098 0.000 1.042 79 S CB 0.591 63.784 63.200 -0.013 0.000 1.043 79 S HN 0.386 nan 8.310 nan 0.000 0.489 80 Y N 0.533 120.959 120.300 0.210 0.000 2.536 80 Y HA 0.661 5.212 4.550 0.002 0.000 0.347 80 Y C -0.308 175.707 175.900 0.193 0.000 1.000 80 Y CA -0.733 57.483 58.100 0.194 0.000 1.051 80 Y CB 1.716 40.241 38.460 0.108 0.000 1.259 80 Y HN 0.360 nan 8.280 nan 0.000 0.468 81 V N 4.127 124.231 119.914 0.318 0.000 2.709 81 V HA 0.584 4.705 4.120 0.002 0.000 0.308 81 V C -1.356 174.766 176.094 0.046 0.000 1.062 81 V CA -0.827 61.498 62.300 0.042 0.000 0.901 81 V CB 1.707 33.511 31.823 -0.032 0.000 1.003 81 V HN 0.587 nan 8.190 nan 0.000 0.425 82 F N 1.877 121.697 119.950 -0.218 0.000 2.619 82 F HA 0.857 5.386 4.527 0.003 0.000 0.308 82 F C -0.687 174.860 175.800 -0.421 0.000 1.097 82 F CA -0.604 57.174 58.000 -0.371 0.000 0.953 82 F CB 1.957 40.991 39.000 0.058 0.000 1.287 82 F HN 0.284 nan 8.300 nan 0.000 0.446 83 T N 3.811 118.120 114.554 -0.408 0.000 2.861 83 T HA 0.653 5.004 4.350 0.002 0.000 0.287 83 T C -1.850 172.957 174.700 0.179 0.000 1.003 83 T CA -0.442 61.554 62.100 -0.173 0.000 0.977 83 T CB 1.585 70.348 68.868 -0.176 0.000 0.996 83 T HN 0.764 nan 8.240 nan 0.000 0.448 84 L N 4.306 125.659 121.223 0.217 0.000 2.406 84 L HA 0.717 5.058 4.340 0.002 0.000 0.270 84 L C -0.048 176.907 176.870 0.142 0.000 0.982 84 L CA -0.030 54.954 54.840 0.240 0.000 0.843 84 L CB 1.324 43.492 42.059 0.182 0.000 1.225 84 L HN 0.830 nan 8.230 nan 0.000 0.412 85 T N 1.283 115.932 114.554 0.157 0.000 2.888 85 T HA 0.669 5.020 4.350 0.002 0.000 0.288 85 T C -1.970 172.792 174.700 0.103 0.000 1.063 85 T CA -1.470 60.697 62.100 0.112 0.000 1.010 85 T CB 1.416 70.354 68.868 0.117 0.000 1.214 85 T HN 0.403 nan 8.240 nan 0.000 0.533 86 P HA 0.106 nan 4.420 nan 0.000 0.225 86 P C 0.254 177.602 177.300 0.080 0.000 1.148 86 P CA 0.902 64.040 63.100 0.063 0.000 0.779 86 P CB 0.155 31.882 31.700 0.045 0.000 0.780 90 W N 6.116 127.133 121.300 -0.471 0.000 3.025 90 W HA 0.746 5.407 4.660 0.001 0.000 0.343 90 W C -2.478 173.923 176.519 -0.196 0.000 1.246 90 W CA -1.493 55.528 57.345 -0.540 0.000 1.178 90 W CB 1.046 30.362 29.460 -0.241 0.000 1.463 90 W HN 0.827 nan 8.180 nan 0.000 0.578 91 Y N -0.517 119.771 120.300 -0.020 0.000 2.597 91 Y HA 0.793 5.344 4.550 0.001 0.000 0.340 91 Y C -1.280 174.830 175.900 0.350 0.000 1.097 91 Y CA -1.519 56.619 58.100 0.064 0.000 1.037 91 Y CB 1.858 40.488 38.460 0.284 0.000 1.305 91 Y HN 0.367 nan 8.280 nan 0.000 0.463 92 K N 1.585 122.289 120.400 0.507 0.000 2.553 92 K HA 0.508 4.829 4.320 0.002 0.000 0.250 92 K C -0.910 175.790 176.600 0.166 0.000 0.953 92 K CA -0.435 56.078 56.287 0.377 0.000 0.800 92 K CB 2.017 34.776 32.500 0.432 0.000 1.243 92 K HN 1.144 nan 8.250 nan 0.000 0.435 93 G N 3.359 112.084 108.800 -0.126 0.000 2.377 93 G HA2 0.626 4.587 3.960 0.002 0.000 0.299 93 G HA3 0.626 4.587 3.960 0.002 0.000 0.299 93 G C -0.733 173.962 174.900 -0.341 0.000 1.150 93 G CA -0.495 44.105 45.100 -0.834 0.000 0.847 93 G HN 0.401 nan 8.290 nan 0.000 0.501 94 L N 1.510 122.536 121.223 -0.329 0.000 2.386 94 L HA 0.378 4.719 4.340 0.002 0.000 0.271 94 L C -0.911 175.882 176.870 -0.128 0.000 0.993 94 L CA -1.103 53.654 54.840 -0.138 0.000 0.819 94 L CB 2.516 44.541 42.059 -0.056 0.000 1.294 94 L HN 0.348 nan 8.230 nan 0.000 0.414 95 D N 3.686 124.041 120.400 -0.074 0.000 2.225 95 D HA 0.385 5.027 4.640 0.002 0.000 0.248 95 D C -0.416 175.858 176.300 -0.043 0.000 1.096 95 D CA -0.132 53.839 54.000 -0.048 0.000 0.863 95 D CB 2.092 42.878 40.800 -0.023 0.000 1.156 95 D HN 0.276 nan 8.370 nan 0.000 0.450 96 L N 2.103 123.302 121.223 -0.040 0.000 2.260 96 L HA 0.459 4.800 4.340 0.002 0.000 0.289 96 L C 1.186 178.047 176.870 -0.015 0.000 1.057 96 L CA -0.386 54.430 54.840 -0.039 0.000 0.811 96 L CB 1.289 43.317 42.059 -0.052 0.000 1.184 96 L HN 0.412 nan 8.230 nan 0.000 0.429 97 G N 2.629 111.425 108.800 -0.006 0.000 3.387 97 G HA2 0.312 4.273 3.960 0.002 0.000 0.194 97 G HA3 0.312 4.273 3.960 0.002 0.000 0.194 97 G C -0.699 174.209 174.900 0.014 0.000 1.417 97 G CA -0.137 44.967 45.100 0.006 0.000 0.777 97 G HN 0.436 nan 8.290 nan 0.000 0.721 101 L N 1.760 123.011 121.223 0.046 0.000 2.500 101 L HA 0.319 4.660 4.340 0.002 0.000 0.272 101 L C 0.331 177.167 176.870 -0.056 0.000 1.149 101 L CA 0.786 55.631 54.840 0.009 0.000 0.897 101 L CB 0.116 42.163 42.059 -0.020 0.000 1.178 101 L HN 0.194 nan 8.230 nan 0.000 0.473 102 R N 1.642 122.074 120.500 -0.115 0.000 2.752 102 R HA 0.333 4.674 4.340 0.002 0.000 0.271 102 R C -1.631 174.436 176.300 -0.388 0.000 1.026 102 R CA -0.725 55.184 56.100 -0.318 0.000 0.901 102 R CB 1.756 31.750 30.300 -0.510 0.000 1.243 102 R HN 0.419 nan 8.270 nan 0.000 0.463 103 D N 2.504 122.683 120.400 -0.367 0.000 2.443 103 D HA 0.204 4.845 4.640 0.002 0.000 0.221 103 D C -0.731 175.411 176.300 -0.264 0.000 1.097 103 D CA 0.086 53.959 54.000 -0.211 0.000 0.865 103 D CB 0.466 41.200 40.800 -0.110 0.000 1.034 103 D HN 0.186 nan 8.370 nan 0.000 0.511 104 F N 1.211 121.153 119.950 -0.013 0.000 2.412 104 F HA 0.142 4.670 4.527 0.002 0.000 0.348 104 F C 1.340 177.137 175.800 -0.006 0.000 1.102 104 F CA -0.329 57.667 58.000 -0.006 0.000 1.196 104 F CB 0.978 39.980 39.000 0.003 0.000 1.144 104 F HN 0.144 nan 8.300 nan 0.000 0.541 105 E N 3.461 123.744 120.200 0.138 0.000 2.179 105 E HA 0.526 4.878 4.350 0.002 0.000 0.275 105 E C -1.278 175.381 176.600 0.097 0.000 0.945 105 E CA -0.683 55.771 56.400 0.090 0.000 0.792 105 E CB 1.074 30.798 29.700 0.040 0.000 1.125 105 E HN 0.555 nan 8.360 nan 0.000 0.397 106 I N 3.278 123.888 120.570 0.067 0.000 2.405 106 I HA 0.133 4.305 4.170 0.002 0.000 0.280 106 I C -0.477 175.652 176.117 0.020 0.000 1.027 106 I CA -0.220 61.105 61.300 0.042 0.000 1.161 106 I CB 1.776 39.794 38.000 0.031 0.000 1.300 106 I HN 0.303 nan 8.210 nan 0.000 0.463 107 S N 6.772 122.480 115.700 0.013 0.000 2.642 107 S HA 0.375 4.846 4.470 0.002 0.000 0.309 107 S C 1.053 175.648 174.600 -0.007 0.000 1.125 107 S CA -0.399 57.803 58.200 0.004 0.000 1.055 107 S CB 0.221 63.423 63.200 0.004 0.000 1.157 107 S HN 0.508 nan 8.310 nan 0.000 0.513 108 L N 1.800 123.018 121.223 -0.009 0.000 2.638 108 L HA 0.153 4.495 4.340 0.002 0.000 0.232 108 L C 1.134 177.995 176.870 -0.014 0.000 1.099 108 L CA -0.101 54.729 54.840 -0.016 0.000 0.883 108 L CB -0.057 41.991 42.059 -0.019 0.000 1.136 108 L HN 0.514 nan 8.230 nan 0.000 0.492 109 S N 0.106 115.801 115.700 -0.008 0.000 2.576 109 S HA 0.400 4.871 4.470 0.002 0.000 0.276 109 S C 1.266 175.862 174.600 -0.007 0.000 1.339 109 S CA 0.174 58.370 58.200 -0.006 0.000 1.039 109 S CB 1.207 64.405 63.200 -0.004 0.000 0.902 109 S HN 0.448 nan 8.310 nan 0.000 0.516 110 G N 1.236 110.032 108.800 -0.006 0.000 2.179 110 G HA2 -0.229 3.732 3.960 0.002 0.000 0.257 110 G HA3 -0.229 3.732 3.960 0.002 0.000 0.257 110 G C -0.126 174.770 174.900 -0.007 0.000 1.010 110 G CA 0.200 45.297 45.100 -0.005 0.000 0.736 110 G HN 0.782 nan 8.290 nan 0.000 0.513 111 L N 0.994 122.211 121.223 -0.011 0.000 2.313 111 L HA 0.252 4.593 4.340 0.002 0.000 0.282 111 L C 0.658 177.523 176.870 -0.008 0.000 1.092 111 L CA -0.785 54.047 54.840 -0.014 0.000 0.831 111 L CB 0.779 42.823 42.059 -0.026 0.000 1.159 111 L HN 0.157 nan 8.230 nan 0.000 0.442 112 D N 2.219 122.617 120.400 -0.004 0.000 2.502 112 D HA -0.077 4.564 4.640 0.002 0.000 0.249 112 D C 1.165 177.467 176.300 0.005 0.000 1.188 112 D CA 0.287 54.289 54.000 0.003 0.000 0.890 112 D CB 1.020 41.825 40.800 0.007 0.000 1.140 112 D HN 0.651 nan 8.370 nan 0.000 0.505 113 T N 0.658 115.215 114.554 0.006 0.000 3.037 113 T HA 0.107 4.458 4.350 0.002 0.000 0.251 113 T C 0.795 175.502 174.700 0.013 0.000 1.079 113 T CA -0.185 61.920 62.100 0.008 0.000 1.067 113 T CB 0.290 69.161 68.868 0.006 0.000 0.948 113 T HN 0.204 nan 8.240 nan 0.000 0.496 114 E N 2.869 123.076 120.200 0.011 0.000 3.406 114 E HA 0.387 4.739 4.350 0.002 0.000 0.210 114 E C -2.821 173.787 176.600 0.013 0.000 1.167 114 E CA -2.424 53.983 56.400 0.012 0.000 1.132 114 E CB 0.753 30.459 29.700 0.009 0.000 1.309 114 E HN 0.379 nan 8.360 nan 0.000 0.424 115 P HA 0.331 nan 4.420 nan 0.000 0.288 115 P C 0.076 177.386 177.300 0.017 0.000 1.267 115 P CA -0.415 62.696 63.100 0.018 0.000 0.815 115 P CB 2.189 33.904 31.700 0.026 0.000 0.989 116 S N -0.078 115.630 115.700 0.014 0.000 2.527 116 S HA 0.055 4.526 4.470 0.002 0.000 0.225 116 S C 0.742 175.348 174.600 0.011 0.000 1.046 116 S CA 0.527 58.734 58.200 0.011 0.000 0.929 116 S CB -0.509 62.696 63.200 0.009 0.000 0.851 116 S HN 0.704 nan 8.310 nan 0.000 0.565 117 T N 1.345 115.905 114.554 0.010 0.000 2.882 117 T HA 0.404 4.755 4.350 0.002 0.000 0.287 117 T C 1.036 175.742 174.700 0.010 0.000 1.014 117 T CA -0.529 61.576 62.100 0.008 0.000 1.049 117 T CB 0.800 69.672 68.868 0.006 0.000 1.001 117 T HN 0.041 nan 8.240 nan 0.000 0.525 118 L N 0.802 122.029 121.223 0.006 0.000 2.131 118 L HA 0.023 4.364 4.340 0.002 0.000 0.210 118 L C 2.691 179.564 176.870 0.005 0.000 1.092 118 L CA 1.776 56.619 54.840 0.004 0.000 0.759 118 L CB -0.851 41.205 42.059 -0.004 0.000 0.903 118 L HN 0.688 nan 8.230 nan 0.000 0.435 119 K N -0.098 120.305 120.400 0.005 0.000 2.026 119 K HA -0.080 4.241 4.320 0.002 0.000 0.208 119 K C 1.025 177.634 176.600 0.014 0.000 1.048 119 K CA 1.269 57.559 56.287 0.006 0.000 0.929 119 K CB -0.482 32.021 32.500 0.004 0.000 0.713 119 K HN 0.706 nan 8.250 nan 0.000 0.439 123 T N 1.049 115.635 114.554 0.054 0.000 2.665 123 T HA -0.186 4.165 4.350 0.002 0.000 0.268 123 T C 1.214 175.949 174.700 0.059 0.000 1.035 123 T CA 2.238 64.366 62.100 0.047 0.000 1.151 123 T CB -0.246 68.639 68.868 0.028 0.000 0.862 123 T HN 0.241 nan 8.240 nan 0.000 0.438 124 D N -0.187 120.253 120.400 0.067 0.000 2.264 124 D HA 0.033 4.674 4.640 0.002 0.000 0.208 124 D C 1.581 177.913 176.300 0.054 0.000 0.966 124 D CA 0.455 54.485 54.000 0.049 0.000 0.864 124 D CB -0.262 40.564 40.800 0.044 0.000 0.933 124 D HN 0.359 nan 8.370 nan 0.000 0.499 125 F N 0.614 120.551 119.950 -0.022 0.000 2.149 125 F HA -0.004 4.525 4.527 0.003 0.000 0.294 125 F C 2.121 177.895 175.800 -0.043 0.000 1.095 125 F CA 0.554 58.535 58.000 -0.032 0.000 1.276 125 F CB -0.001 38.979 39.000 -0.034 0.000 1.023 125 F HN -0.201 nan 8.300 nan 0.000 0.480 126 I N 0.433 121.129 120.570 0.211 0.000 2.194 126 I HA -0.402 3.769 4.170 0.002 0.000 0.246 126 I C 2.452 178.572 176.117 0.005 0.000 1.093 126 I CA 1.485 62.843 61.300 0.096 0.000 1.355 126 I CB -0.727 37.315 38.000 0.071 0.000 1.046 126 I HN -0.120 nan 8.210 nan 0.000 0.413 127 K N 0.162 120.558 120.400 -0.007 0.000 2.044 127 K HA -0.199 4.122 4.320 0.002 0.000 0.210 127 K C 2.265 178.816 176.600 -0.082 0.000 1.049 127 K CA 1.392 57.658 56.287 -0.036 0.000 0.927 127 K CB -1.169 31.315 32.500 -0.025 0.000 0.713 127 K HN 0.587 nan 8.250 nan 0.000 0.443 128 A N 1.558 124.287 122.820 -0.153 0.000 1.902 128 A HA -0.203 4.119 4.320 0.002 0.000 0.217 128 A C 2.032 179.476 177.584 -0.233 0.000 1.181 128 A CA 1.886 53.785 52.037 -0.230 0.000 0.623 128 A CB -0.733 18.044 19.000 -0.371 0.000 0.818 128 A HN 0.485 nan 8.150 nan 0.000 0.443 129 N N 0.341 118.893 118.700 -0.247 0.000 2.132 129 N HA -0.156 4.585 4.740 0.002 0.000 0.191 129 N C 1.505 176.952 175.510 -0.106 0.000 1.015 129 N CA 1.440 54.388 53.050 -0.171 0.000 0.864 129 N CB -0.223 38.213 38.487 -0.084 0.000 1.006 129 N HN 0.385 nan 8.380 nan 0.000 0.430 130 K N 0.932 121.288 120.400 -0.073 0.000 2.155 130 K HA -0.014 4.307 4.320 0.002 0.000 0.203 130 K C 1.547 178.128 176.600 -0.031 0.000 1.052 130 K CA 0.756 57.019 56.287 -0.040 0.000 0.948 130 K CB -0.020 32.467 32.500 -0.022 0.000 0.728 130 K HN 0.322 nan 8.250 nan 0.000 0.448 131 E N 0.817 120.989 120.200 -0.047 0.000 2.170 131 E HA -0.081 4.270 4.350 0.002 0.000 0.191 131 E C 2.044 178.623 176.600 -0.035 0.000 0.981 131 E CA 0.222 56.604 56.400 -0.030 0.000 0.830 131 E CB -0.347 29.332 29.700 -0.035 0.000 0.775 131 E HN 0.087 nan 8.360 nan 0.000 0.470 132 L N 1.961 123.145 121.223 -0.064 0.000 2.012 132 L HA -0.171 4.170 4.340 0.002 0.000 0.210 132 L C 1.988 178.840 176.870 -0.031 0.000 1.073 132 L CA 1.849 56.657 54.840 -0.053 0.000 0.748 132 L CB -0.366 41.631 42.059 -0.104 0.000 0.891 132 L HN 0.012 nan 8.230 nan 0.000 0.431 133 E N -0.737 119.439 120.200 -0.041 0.000 2.097 133 E HA -0.248 4.104 4.350 0.002 0.000 0.196 133 E C 2.085 178.682 176.600 -0.006 0.000 1.000 133 E CA 1.272 57.661 56.400 -0.019 0.000 0.804 133 E CB -0.046 29.646 29.700 -0.014 0.000 0.740 133 E HN 0.363 nan 8.360 nan 0.000 0.454 134 K N 0.347 120.749 120.400 0.003 0.000 2.057 134 K HA -0.111 4.210 4.320 0.002 0.000 0.206 134 K C 2.408 178.952 176.600 -0.094 0.000 1.050 134 K CA 1.259 57.555 56.287 0.015 0.000 0.935 134 K CB -0.565 31.984 32.500 0.082 0.000 0.715 134 K HN 0.227 nan 8.250 nan 0.000 0.439 135 V N -0.628 119.251 119.914 -0.058 0.000 2.343 135 V HA -0.199 3.922 4.120 0.002 0.000 0.247 135 V C 2.168 178.229 176.094 -0.056 0.000 1.051 135 V CA 1.272 63.529 62.300 -0.071 0.000 1.036 135 V CB -0.664 31.135 31.823 -0.040 0.000 0.654 135 V HN -0.036 nan 8.190 nan 0.000 0.451 136 L N 0.900 122.117 121.223 -0.010 0.000 2.012 136 L HA -0.122 4.219 4.340 0.002 0.000 0.210 136 L C 2.753 179.618 176.870 -0.009 0.000 1.073 136 L CA 2.345 57.220 54.840 0.059 0.000 0.748 136 L CB -1.195 40.915 42.059 0.086 0.000 0.891 136 L HN 0.448 nan 8.230 nan 0.000 0.431 137 E N -0.903 119.221 120.200 -0.127 0.000 2.077 137 E HA -0.222 4.129 4.350 0.002 0.000 0.193 137 E C 2.266 178.488 176.600 -0.630 0.000 0.989 137 E CA 1.172 57.428 56.400 -0.240 0.000 0.800 137 E CB -0.290 29.348 29.700 -0.103 0.000 0.746 137 E HN 0.516 nan 8.360 nan 0.000 0.452 138 A N 1.048 123.248 122.820 -1.032 0.000 1.877 138 A HA -0.206 4.115 4.320 0.002 0.000 0.216 138 A C 2.019 179.416 177.584 -0.311 0.000 1.186 138 A CA 1.251 52.661 52.037 -1.045 0.000 0.620 138 A CB -0.773 17.812 19.000 -0.691 0.000 0.822 138 A HN 0.332 nan 8.150 nan 0.000 0.443 139 F N 1.531 121.314 119.950 -0.277 0.000 2.095 139 F HA -0.211 4.317 4.527 0.002 0.000 0.298 139 F C 2.334 178.079 175.800 -0.093 0.000 1.104 139 F CA 2.222 60.140 58.000 -0.137 0.000 1.232 139 F CB -0.234 38.711 39.000 -0.092 0.000 0.987 139 F HN 0.372 nan 8.300 nan 0.000 0.475 140 K N -0.909 119.362 120.400 -0.215 0.000 2.155 140 K HA -0.096 4.225 4.320 0.002 0.000 0.203 140 K C 1.706 178.199 176.600 -0.178 0.000 1.052 140 K CA 1.808 57.941 56.287 -0.257 0.000 0.948 140 K CB -0.800 31.633 32.500 -0.113 0.000 0.728 140 K HN 0.198 nan 8.250 nan 0.000 0.448 141 T N 1.790 116.274 114.554 -0.115 0.000 2.746 141 T HA -0.049 4.302 4.350 0.002 0.000 0.267 141 T C 1.872 176.566 174.700 -0.009 0.000 1.039 141 T CA 1.446 63.540 62.100 -0.009 0.000 1.142 141 T CB -0.160 68.772 68.868 0.106 0.000 0.866 141 T HN 0.193 nan 8.240 nan 0.000 0.444 142 I N 0.783 121.308 120.570 -0.075 0.000 2.286 142 I HA -0.077 4.094 4.170 0.002 0.000 0.245 142 I C 2.641 178.731 176.117 -0.044 0.000 1.104 142 I CA 1.007 62.289 61.300 -0.030 0.000 1.397 142 I CB -0.294 37.691 38.000 -0.025 0.000 1.072 142 I HN 0.126 nan 8.210 nan 0.000 0.417 143 E N 0.707 120.764 120.200 -0.238 0.000 2.208 143 E HA -0.098 4.253 4.350 0.002 0.000 0.193 143 E C 2.336 178.867 176.600 -0.115 0.000 0.988 143 E CA 0.871 57.127 56.400 -0.240 0.000 0.828 143 E CB -0.145 29.264 29.700 -0.486 0.000 0.763 143 E HN 0.358 nan 8.360 nan 0.000 0.478 144 S N 0.586 116.240 115.700 -0.077 0.000 2.368 144 S HA -0.144 4.327 4.470 0.002 0.000 0.224 144 S C 1.821 176.440 174.600 0.032 0.000 1.029 144 S CA 0.901 59.090 58.200 -0.019 0.000 0.988 144 S CB -0.394 62.807 63.200 0.001 0.000 0.838 144 S HN 0.350 nan 8.310 nan 0.000 0.462 145 Y N 2.550 122.821 120.300 -0.048 0.000 2.114 145 Y HA -0.135 4.416 4.550 0.002 0.000 0.284 145 Y C 2.409 178.294 175.900 -0.026 0.000 1.143 145 Y CA 1.557 59.642 58.100 -0.025 0.000 1.135 145 Y CB -0.272 38.180 38.460 -0.013 0.000 0.980 145 Y HN 0.039 nan 8.280 nan 0.000 0.499 146 R N -0.643 119.876 120.500 0.032 0.000 2.091 146 R HA -0.181 4.160 4.340 0.002 0.000 0.238 146 R C 2.725 178.961 176.300 -0.106 0.000 1.136 146 R CA 1.472 57.540 56.100 -0.054 0.000 0.959 146 R CB -0.714 29.595 30.300 0.015 0.000 0.856 146 R HN 0.290 nan 8.270 nan 0.000 0.437 147 S N 0.064 115.720 115.700 -0.074 0.000 2.353 147 S HA -0.159 4.312 4.470 0.002 0.000 0.222 147 S C 2.016 176.573 174.600 -0.072 0.000 1.035 147 S CA 1.776 59.943 58.200 -0.056 0.000 1.025 147 S CB -0.159 63.019 63.200 -0.037 0.000 0.902 147 S HN 0.269 nan 8.310 nan 0.000 0.440 148 S N 1.041 116.681 115.700 -0.101 0.000 2.359 148 S HA -0.026 4.445 4.470 0.002 0.000 0.224 148 S C 0.898 175.407 174.600 -0.152 0.000 1.035 148 S CA 0.800 58.933 58.200 -0.111 0.000 1.018 148 S CB -0.537 62.594 63.200 -0.116 0.000 0.876 148 S HN 0.468 nan 8.310 nan 0.000 0.448 152 K N 0.932 121.316 120.400 -0.027 0.000 2.057 152 K HA 0.037 4.359 4.320 0.002 0.000 0.206 152 K C 1.946 178.548 176.600 0.003 0.000 1.050 152 K CA 1.747 58.022 56.287 -0.020 0.000 0.935 152 K CB -0.013 32.463 32.500 -0.041 0.000 0.715 152 K HN 0.169 nan 8.250 nan 0.000 0.439 153 I N 1.419 121.994 120.570 0.008 0.000 2.179 153 I HA -0.308 3.863 4.170 0.002 0.000 0.242 153 I C 2.130 178.294 176.117 0.078 0.000 1.088 153 I CA 1.427 62.755 61.300 0.047 0.000 1.357 153 I CB -0.170 37.854 38.000 0.039 0.000 1.051 153 I HN 0.105 nan 8.210 nan 0.000 0.409 154 K N 0.500 120.932 120.400 0.053 0.000 2.103 154 K HA -0.225 4.097 4.320 0.002 0.000 0.207 154 K C 2.034 178.665 176.600 0.051 0.000 1.048 154 K CA 1.640 57.955 56.287 0.046 0.000 0.930 154 K CB -0.115 32.399 32.500 0.023 0.000 0.716 154 K HN 0.347 nan 8.250 nan 0.000 0.444 155 E N 0.186 120.405 120.200 0.032 0.000 2.072 155 E HA -0.115 4.236 4.350 0.002 0.000 0.190 155 E C 2.023 178.633 176.600 0.017 0.000 0.982 155 E CA 0.820 57.230 56.400 0.016 0.000 0.803 155 E CB -0.054 29.648 29.700 0.003 0.000 0.755 155 E HN 0.322 nan 8.360 nan 0.000 0.453 156 A N 0.774 123.609 122.820 0.024 0.000 1.859 156 A HA -0.272 4.050 4.320 0.002 0.000 0.217 156 A C 2.035 179.614 177.584 -0.008 0.000 1.198 156 A CA 1.704 53.743 52.037 0.003 0.000 0.629 156 A CB -1.123 17.887 19.000 0.016 0.000 0.830 156 A HN 0.384 nan 8.150 nan 0.000 0.446 157 Y N -0.508 119.759 120.300 -0.055 0.000 2.165 157 Y HA -0.210 4.342 4.550 0.002 0.000 0.286 157 Y C 2.247 178.091 175.900 -0.093 0.000 1.155 157 Y CA 1.913 59.969 58.100 -0.073 0.000 1.164 157 Y CB -0.210 38.222 38.460 -0.047 0.000 0.978 157 Y HN 0.356 nan 8.280 nan 0.000 0.513 158 L N 0.312 121.591 121.223 0.094 0.000 1.994 158 L HA -0.212 4.130 4.340 0.002 0.000 0.208 158 L C 2.242 179.083 176.870 -0.048 0.000 1.071 158 L CA 2.117 56.970 54.840 0.022 0.000 0.745 158 L CB -1.101 40.961 42.059 0.006 0.000 0.892 158 L HN -0.128 nan 8.230 nan 0.000 0.431 159 K N -0.371 119.992 120.400 -0.060 0.000 2.001 159 K HA -0.085 4.236 4.320 0.002 0.000 0.208 159 K C 2.090 178.610 176.600 -0.134 0.000 1.048 159 K CA 1.718 57.956 56.287 -0.081 0.000 0.932 159 K CB -0.720 31.742 32.500 -0.063 0.000 0.715 159 K HN 0.647 nan 8.250 nan 0.000 0.437 160 E N -0.665 119.424 120.200 -0.185 0.000 2.150 160 E HA 0.004 4.355 4.350 0.002 0.000 0.193 160 E C 1.877 178.224 176.600 -0.420 0.000 0.985 160 E CA 1.376 57.613 56.400 -0.271 0.000 0.814 160 E CB 0.003 29.532 29.700 -0.286 0.000 0.752 160 E HN 0.392 nan 8.360 nan 0.000 0.466 161 I N -2.267 118.019 120.570 -0.473 0.000 3.873 161 I HA 0.187 4.358 4.170 0.002 0.000 0.284 161 I C 1.663 177.622 176.117 -0.262 0.000 1.186 161 I CA 0.500 61.455 61.300 -0.574 0.000 1.362 161 I CB 0.844 38.271 38.000 -0.955 0.000 1.432 161 I HN 0.206 nan 8.210 nan 0.000 0.454 162 G N 1.046 109.766 108.800 -0.134 0.000 2.284 162 G HA2 -0.279 3.682 3.960 0.002 0.000 0.247 162 G HA3 -0.279 3.682 3.960 0.002 0.000 0.247 162 G C 0.295 175.205 174.900 0.017 0.000 1.012 162 G CA 0.490 45.563 45.100 -0.045 0.000 0.618 162 G HN 0.361 nan 8.290 nan 0.000 0.521 166 Q N 0.919 120.685 119.800 -0.057 0.000 2.119 166 Q HA 0.069 4.410 4.340 0.002 0.000 0.201 166 Q C 2.163 177.976 176.000 -0.312 0.000 0.972 166 Q CA 1.278 57.049 55.803 -0.053 0.000 0.847 166 Q CB -0.144 28.698 28.738 0.173 0.000 0.903 166 Q HN 0.302 nan 8.270 nan 0.000 0.433 167 L N 0.795 121.706 121.223 -0.519 0.000 2.046 167 L HA -0.121 4.220 4.340 0.002 0.000 0.208 167 L C 2.145 178.820 176.870 -0.325 0.000 1.077 167 L CA 2.017 56.453 54.840 -0.673 0.000 0.747 167 L CB -0.786 40.958 42.059 -0.526 0.000 0.896 167 L HN 0.123 nan 8.230 nan 0.000 0.432 168 A N -0.202 122.435 122.820 -0.306 0.000 1.902 168 A HA -0.200 4.121 4.320 0.002 0.000 0.217 168 A C 2.269 179.831 177.584 -0.037 0.000 1.181 168 A CA 2.173 54.036 52.037 -0.290 0.000 0.623 168 A CB -0.890 17.727 19.000 -0.639 0.000 0.818 168 A HN 0.513 nan 8.150 nan 0.000 0.443 169 I N -0.919 119.615 120.570 -0.061 0.000 2.127 169 I HA -0.258 3.913 4.170 0.002 0.000 0.241 169 I C 2.463 178.616 176.117 0.061 0.000 1.075 169 I CA 1.519 62.830 61.300 0.019 0.000 1.334 169 I CB -0.336 37.660 38.000 -0.007 0.000 1.040 169 I HN 0.428 nan 8.210 nan 0.000 0.405 170 L N 0.445 121.652 121.223 -0.027 0.000 2.012 170 L HA -0.301 4.040 4.340 0.002 0.000 0.210 170 L C 2.614 179.497 176.870 0.021 0.000 1.073 170 L CA 2.155 56.982 54.840 -0.022 0.000 0.748 170 L CB -0.796 41.185 42.059 -0.131 0.000 0.891 170 L HN 0.289 nan 8.230 nan 0.000 0.431 171 H N -2.036 116.997 119.070 -0.061 0.000 2.290 171 H HA -0.304 4.253 4.556 0.002 0.000 0.298 171 H C 2.103 177.452 175.328 0.035 0.000 1.087 171 H CA 2.484 58.519 56.048 -0.021 0.000 1.291 171 H CB -0.511 29.235 29.762 -0.027 0.000 1.369 171 H HN 0.525 nan 8.280 nan 0.000 0.492 172 Y N 0.451 120.802 120.300 0.084 0.000 2.165 172 Y HA -0.220 4.332 4.550 0.002 0.000 0.286 172 Y C 2.279 178.162 175.900 -0.028 0.000 1.155 172 Y CA 1.844 59.969 58.100 0.042 0.000 1.164 172 Y CB -0.251 38.260 38.460 0.085 0.000 0.978 172 Y HN 0.226 nan 8.280 nan 0.000 0.513 173 L N -0.731 120.571 121.223 0.131 0.000 2.093 173 L HA -0.243 4.099 4.340 0.002 0.000 0.208 173 L C 2.341 179.182 176.870 -0.047 0.000 1.085 173 L CA 1.097 55.975 54.840 0.063 0.000 0.755 173 L CB -0.595 41.514 42.059 0.084 0.000 0.904 173 L HN 0.287 nan 8.230 nan 0.000 0.435 174 L N -0.597 120.576 121.223 -0.083 0.000 2.083 174 L HA -0.210 4.131 4.340 0.002 0.000 0.209 174 L C 2.326 179.106 176.870 -0.150 0.000 1.083 174 L CA 1.129 55.907 54.840 -0.104 0.000 0.752 174 L CB -0.293 41.696 42.059 -0.117 0.000 0.899 174 L HN 0.288 nan 8.230 nan 0.000 0.433 175 L N -1.229 119.848 121.223 -0.245 0.000 2.307 175 L HA -0.021 4.320 4.340 0.002 0.000 0.211 175 L C 1.445 178.168 176.870 -0.244 0.000 1.099 175 L CA 0.895 55.583 54.840 -0.253 0.000 0.816 175 L CB -0.201 41.662 42.059 -0.326 0.000 0.952 175 L HN 0.279 nan 8.230 nan 0.000 0.455 176 N N -1.176 117.337 118.700 -0.311 0.000 2.273 176 N HA 0.143 4.884 4.740 0.002 0.000 0.192 176 N C 1.291 176.731 175.510 -0.116 0.000 1.132 176 N CA 0.694 53.579 53.050 -0.276 0.000 0.887 176 N CB 1.234 39.400 38.487 -0.535 0.000 1.048 176 N HN 0.244 nan 8.380 nan 0.000 0.490 177 G N 0.604 109.357 108.800 -0.078 0.000 2.900 177 G HA2 -0.304 3.657 3.960 0.002 0.000 0.223 177 G HA3 -0.304 3.657 3.960 0.002 0.000 0.223 177 G C 0.280 175.193 174.900 0.021 0.000 1.293 177 G CA 0.109 45.197 45.100 -0.020 0.000 0.792 177 G HN 0.285 nan 8.290 nan 0.000 0.527 178 R N 0.022 120.551 120.500 0.047 0.000 2.774 178 R HA 0.747 5.088 4.340 0.002 0.000 0.272 178 R C -0.858 175.547 176.300 0.175 0.000 1.000 178 R CA -0.093 56.061 56.100 0.089 0.000 0.906 178 R CB 2.147 32.482 30.300 0.059 0.000 1.227 178 R HN 1.232 nan 8.270 nan 0.000 0.468 179 A N 0.424 123.336 122.820 0.153 0.000 2.589 179 A HA 0.503 4.824 4.320 0.002 0.000 0.296 179 A C -0.699 176.916 177.584 0.052 0.000 1.062 179 A CA -0.775 51.344 52.037 0.138 0.000 0.686 179 A CB 1.565 20.645 19.000 0.133 0.000 1.282 179 A HN 0.683 nan 8.150 nan 0.000 0.404 180 T N -0.582 113.986 114.554 0.024 0.000 2.899 180 T HA 0.434 4.785 4.350 0.002 0.000 0.284 180 T C 1.230 175.921 174.700 -0.015 0.000 1.004 180 T CA 0.046 62.150 62.100 0.007 0.000 1.043 180 T CB 1.042 69.914 68.868 0.006 0.000 1.013 180 T HN 0.932 nan 8.240 nan 0.000 0.518 181 V N 1.239 121.148 119.914 -0.009 0.000 2.439 181 V HA -0.179 3.942 4.120 0.002 0.000 0.253 181 V C 2.785 178.863 176.094 -0.026 0.000 1.074 181 V CA 2.205 64.496 62.300 -0.016 0.000 1.076 181 V CB -0.906 30.914 31.823 -0.005 0.000 0.664 181 V HN 1.006 nan 8.190 nan 0.000 0.461 182 E N -0.267 119.920 120.200 -0.022 0.000 2.028 182 E HA -0.214 4.137 4.350 0.002 0.000 0.190 182 E C 2.274 178.848 176.600 -0.043 0.000 0.984 182 E CA 1.276 57.662 56.400 -0.024 0.000 0.800 182 E CB -0.032 29.660 29.700 -0.014 0.000 0.758 182 E HN 0.701 nan 8.360 nan 0.000 0.448 183 E N 0.488 120.654 120.200 -0.056 0.000 2.070 183 E HA -0.223 4.128 4.350 0.002 0.000 0.197 183 E C 2.285 178.774 176.600 -0.185 0.000 1.004 183 E CA 1.161 57.500 56.400 -0.103 0.000 0.805 183 E CB -0.083 29.558 29.700 -0.098 0.000 0.744 183 E HN 0.272 nan 8.360 nan 0.000 0.451 184 L N 0.229 121.345 121.223 -0.179 0.000 2.027 184 L HA -0.163 4.178 4.340 0.002 0.000 0.206 184 L C 2.713 179.534 176.870 -0.082 0.000 1.074 184 L CA 1.021 55.752 54.840 -0.183 0.000 0.745 184 L CB -0.518 41.466 42.059 -0.125 0.000 0.898 184 L HN 0.131 nan 8.230 nan 0.000 0.433 185 S N -0.290 115.381 115.700 -0.048 0.000 2.400 185 S HA -0.272 4.199 4.470 0.002 0.000 0.232 185 S C 1.615 176.209 174.600 -0.009 0.000 1.025 185 S CA 2.072 60.262 58.200 -0.016 0.000 0.993 185 S CB -0.228 62.965 63.200 -0.012 0.000 0.808 185 S HN 0.502 nan 8.310 nan 0.000 0.478 186 D N -0.083 120.301 120.400 -0.027 0.000 2.137 186 D HA -0.037 4.604 4.640 0.002 0.000 0.202 186 D C 2.227 178.527 176.300 0.001 0.000 0.970 186 D CA 0.861 54.851 54.000 -0.017 0.000 0.837 186 D CB -0.080 40.705 40.800 -0.024 0.000 0.981 186 D HN 0.267 nan 8.370 nan 0.000 0.475 187 R N 0.126 120.612 120.500 -0.023 0.000 2.075 187 R HA 0.071 4.412 4.340 0.002 0.000 0.232 187 R C 0.343 176.736 176.300 0.155 0.000 1.126 187 R CA 0.840 56.946 56.100 0.010 0.000 0.963 187 R CB -0.608 29.621 30.300 -0.118 0.000 0.858 187 R HN 0.191 nan 8.270 nan 0.000 0.435 188 L N 0.481 121.800 121.223 0.161 0.000 2.479 188 L HA 0.205 4.546 4.340 0.002 0.000 0.248 188 L C 0.085 177.033 176.870 0.131 0.000 1.205 188 L CA -0.185 54.797 54.840 0.237 0.000 0.817 188 L CB 0.413 42.568 42.059 0.160 0.000 1.162 188 L HN 0.165 nan 8.230 nan 0.000 0.486 189 N N 0.802 119.572 118.700 0.117 0.000 2.714 189 N HA 0.395 5.137 4.740 0.002 0.000 0.298 189 N C -1.298 174.215 175.510 0.006 0.000 1.298 189 N CA -0.183 52.874 53.050 0.012 0.000 1.007 189 N CB 0.203 38.639 38.487 -0.085 0.000 1.318 189 N HN 0.163 nan 8.380 nan 0.000 0.516 190 L N 0.370 121.612 121.223 0.032 0.000 2.409 190 L HA 0.401 4.742 4.340 0.002 0.000 0.262 190 L C 0.062 176.943 176.870 0.018 0.000 0.992 190 L CA -1.034 53.827 54.840 0.035 0.000 0.817 190 L CB 1.746 43.841 42.059 0.060 0.000 1.350 190 L HN 0.053 nan 8.230 nan 0.000 0.411 191 K N 1.391 121.800 120.400 0.016 0.000 2.295 191 K HA 0.133 4.454 4.320 0.002 0.000 0.270 191 K C 0.756 177.361 176.600 0.010 0.000 1.011 191 K CA -0.257 56.035 56.287 0.009 0.000 0.953 191 K CB 0.940 33.446 32.500 0.009 0.000 0.956 191 K HN 0.546 nan 8.250 nan 0.000 0.477 192 E N 1.720 121.923 120.200 0.004 0.000 2.118 192 E HA -0.263 4.088 4.350 0.002 0.000 0.195 192 E C 2.016 178.620 176.600 0.006 0.000 0.992 192 E CA 1.255 57.657 56.400 0.003 0.000 0.804 192 E CB 0.031 29.730 29.700 -0.000 0.000 0.741 192 E HN 0.436 nan 8.360 nan 0.000 0.458 193 R N 1.282 121.787 120.500 0.008 0.000 2.096 193 R HA -0.236 4.105 4.340 0.002 0.000 0.240 193 R C 2.227 178.535 176.300 0.013 0.000 1.139 193 R CA 2.028 58.134 56.100 0.009 0.000 0.952 193 R CB -0.119 30.187 30.300 0.009 0.000 0.854 193 R HN 0.131 nan 8.270 nan 0.000 0.436 194 E N -0.415 119.795 120.200 0.017 0.000 2.072 194 E HA -0.138 4.214 4.350 0.002 0.000 0.191 194 E C 1.859 178.472 176.600 0.022 0.000 0.985 194 E CA 1.399 57.813 56.400 0.023 0.000 0.801 194 E CB 0.138 29.856 29.700 0.030 0.000 0.750 194 E HN 0.248 nan 8.360 nan 0.000 0.452 195 V N 1.111 121.035 119.914 0.017 0.000 2.332 195 V HA -0.266 3.855 4.120 0.002 0.000 0.248 195 V C 2.415 178.518 176.094 0.014 0.000 1.055 195 V CA 2.126 64.434 62.300 0.013 0.000 1.038 195 V CB -0.583 31.242 31.823 0.004 0.000 0.651 195 V HN 0.260 nan 8.190 nan 0.000 0.450 196 R N -0.263 120.244 120.500 0.012 0.000 2.096 196 R HA -0.159 4.183 4.340 0.002 0.000 0.235 196 R C 2.342 178.651 176.300 0.014 0.000 1.127 196 R CA 1.550 57.657 56.100 0.011 0.000 0.968 196 R CB -0.243 30.062 30.300 0.008 0.000 0.861 196 R HN 0.633 nan 8.270 nan 0.000 0.440 197 E N 0.216 120.427 120.200 0.017 0.000 2.106 197 E HA -0.138 4.213 4.350 0.002 0.000 0.192 197 E C 1.868 178.485 176.600 0.028 0.000 0.984 197 E CA 0.799 57.211 56.400 0.019 0.000 0.806 197 E CB 0.199 29.912 29.700 0.021 0.000 0.750 197 E HN 0.128 nan 8.360 nan 0.000 0.458 198 K N 0.688 121.109 120.400 0.034 0.000 2.025 198 K HA -0.093 4.228 4.320 0.002 0.000 0.207 198 K C 2.177 178.808 176.600 0.052 0.000 1.049 198 K CA 0.843 57.159 56.287 0.049 0.000 0.933 198 K CB -0.417 32.108 32.500 0.041 0.000 0.714 198 K HN 0.192 nan 8.250 nan 0.000 0.438 199 I N 1.175 121.767 120.570 0.036 0.000 2.163 199 I HA -0.312 3.859 4.170 0.002 0.000 0.243 199 I C 2.694 178.827 176.117 0.027 0.000 1.085 199 I CA 1.468 62.788 61.300 0.035 0.000 1.347 199 I CB -0.461 37.553 38.000 0.024 0.000 1.044 199 I HN 0.144 nan 8.210 nan 0.000 0.408 200 S N 0.073 115.783 115.700 0.015 0.000 2.383 200 S HA -0.157 4.314 4.470 0.002 0.000 0.229 200 S C 1.056 175.646 174.600 -0.016 0.000 1.030 200 S CA 0.949 59.147 58.200 -0.002 0.000 1.002 200 S CB -0.282 62.915 63.200 -0.004 0.000 0.829 200 S HN 0.381 nan 8.310 nan 0.000 0.467 204 R N -0.683 119.644 120.500 -0.288 0.000 2.093 204 R HA 0.161 4.503 4.340 0.002 0.000 0.224 204 R C 1.147 177.165 176.300 -0.469 0.000 1.101 204 R CA 1.961 57.769 56.100 -0.486 0.000 0.979 204 R CB -0.259 29.551 30.300 -0.817 0.000 0.877 204 R HN 0.579 nan 8.270 nan 0.000 0.441 205 F N -1.184 118.765 119.950 -0.001 0.000 2.717 205 F HA 0.237 4.765 4.527 0.002 0.000 0.295 205 F C 0.361 176.169 175.800 0.013 0.000 1.117 205 F CA -0.399 57.587 58.000 -0.024 0.000 1.361 205 F CB 0.823 39.766 39.000 -0.096 0.000 1.112 205 F HN -0.290 nan 8.300 nan 0.000 0.594 206 V N 1.791 121.813 119.914 0.181 0.000 2.686 206 V HA 0.291 4.412 4.120 0.002 0.000 0.306 206 V C -2.262 173.890 176.094 0.096 0.000 1.065 206 V CA -1.781 60.619 62.300 0.167 0.000 0.894 206 V CB 2.401 34.376 31.823 0.254 0.000 1.004 206 V HN -0.179 nan 8.190 nan 0.000 0.424 207 P HA 0.100 nan 4.420 nan 0.000 0.244 207 P C -0.585 176.745 177.300 0.050 0.000 1.723 207 P CA 0.519 63.650 63.100 0.051 0.000 1.110 207 P CB 0.570 32.298 31.700 0.046 0.000 1.972 208 V N 3.670 123.613 119.914 0.048 0.000 2.769 208 V HA 0.657 4.778 4.120 0.002 0.000 0.312 208 V C -0.259 175.853 176.094 0.029 0.000 1.061 208 V CA -0.638 61.689 62.300 0.045 0.000 0.931 208 V CB 2.574 34.432 31.823 0.059 0.000 1.010 208 V HN 0.493 nan 8.190 nan 0.000 0.433 209 K N 4.630 125.046 120.400 0.027 0.000 2.575 209 K HA 0.582 4.903 4.320 0.002 0.000 0.279 209 K C -1.578 175.034 176.600 0.019 0.000 0.969 209 K CA -0.807 55.491 56.287 0.018 0.000 0.868 209 K CB 2.232 34.741 32.500 0.014 0.000 1.457 209 K HN 0.590 nan 8.250 nan 0.000 0.426 210 I N 2.860 123.439 120.570 0.014 0.000 2.321 210 I HA 0.403 4.574 4.170 0.002 0.000 0.291 210 I C -1.078 175.047 176.117 0.012 0.000 0.998 210 I CA -0.993 60.315 61.300 0.014 0.000 1.227 210 I CB 0.593 38.600 38.000 0.011 0.000 1.368 210 I HN 0.598 nan 8.210 nan 0.000 0.466 211 I N 7.418 127.996 120.570 0.014 0.000 2.493 211 I HA 0.278 4.450 4.170 0.002 0.000 0.298 211 I C 0.691 176.815 176.117 0.011 0.000 0.998 211 I CA -0.580 60.727 61.300 0.012 0.000 1.137 211 I CB 1.332 39.340 38.000 0.014 0.000 1.310 211 I HN 0.749 nan 8.210 nan 0.000 0.445 212 N N 4.264 122.970 118.700 0.009 0.000 2.747 212 N HA -0.213 4.529 4.740 0.002 0.000 0.249 212 N C -0.097 175.418 175.510 0.007 0.000 1.107 212 N CA 0.928 53.983 53.050 0.008 0.000 0.707 212 N CB -0.329 38.163 38.487 0.009 0.000 1.054 212 N HN 0.864 nan 8.380 nan 0.000 0.555 213 D N -1.917 118.487 120.400 0.007 0.000 3.164 213 D HA -0.244 4.397 4.640 0.002 0.000 0.194 213 D C 0.914 177.218 176.300 0.007 0.000 1.437 213 D CA 2.472 56.475 54.000 0.006 0.000 2.125 213 D CB -1.507 39.295 40.800 0.005 0.000 1.321 213 D HN 0.795 nan 8.370 nan 0.000 0.465 214 N N -0.608 118.097 118.700 0.008 0.000 2.181 214 N HA 0.143 4.885 4.740 0.002 0.000 0.207 214 N C -0.507 175.009 175.510 0.011 0.000 1.182 214 N CA 0.353 53.408 53.050 0.008 0.000 0.893 214 N CB 0.464 38.954 38.487 0.006 0.000 1.032 214 N HN 0.164 nan 8.380 nan 0.000 0.513 215 T N 1.121 115.684 114.554 0.015 0.000 2.758 215 T HA 0.466 4.817 4.350 0.002 0.000 0.285 215 T C -0.316 174.399 174.700 0.025 0.000 0.981 215 T CA -0.615 61.497 62.100 0.021 0.000 0.965 215 T CB 1.939 70.820 68.868 0.023 0.000 0.927 215 T HN -0.109 nan 8.240 nan 0.000 0.448 216 V N 4.129 124.062 119.914 0.032 0.000 2.509 216 V HA 0.682 4.803 4.120 0.002 0.000 0.284 216 V C 0.172 176.295 176.094 0.049 0.000 1.047 216 V CA -0.507 61.816 62.300 0.038 0.000 0.952 216 V CB 1.355 33.202 31.823 0.040 0.000 0.988 216 V HN 0.671 nan 8.190 nan 0.000 0.469 217 V N 5.569 125.508 119.914 0.043 0.000 3.178 217 V HA 0.529 4.650 4.120 0.002 0.000 0.302 217 V C -0.916 175.201 176.094 0.039 0.000 1.262 217 V CA -0.695 61.629 62.300 0.041 0.000 1.030 217 V CB 2.555 34.398 31.823 0.032 0.000 1.074 217 V HN 0.771 nan 8.190 nan 0.000 0.438 218 L N 3.237 124.482 121.223 0.037 0.000 2.349 218 L HA 0.410 4.751 4.340 0.002 0.000 0.275 218 L C 0.349 177.238 176.870 0.031 0.000 1.115 218 L CA -0.191 54.671 54.840 0.037 0.000 0.820 218 L CB 0.691 42.772 42.059 0.036 0.000 1.135 218 L HN 0.604 nan 8.230 nan 0.000 0.445 219 D N 3.118 123.537 120.400 0.031 0.000 2.541 219 D HA -0.030 4.611 4.640 0.002 0.000 0.231 219 D C 0.977 177.292 176.300 0.024 0.000 1.163 219 D CA 0.307 54.323 54.000 0.025 0.000 1.077 219 D CB 0.359 41.173 40.800 0.024 0.000 1.110 219 D HN 0.545 nan 8.370 nan 0.000 0.499 220 E N 0.375 120.589 120.200 0.022 0.000 2.338 220 E HA -0.116 4.236 4.350 0.002 0.000 0.197 220 E C 0.665 177.276 176.600 0.018 0.000 1.007 220 E CA 0.463 56.876 56.400 0.021 0.000 0.849 220 E CB 0.364 30.075 29.700 0.019 0.000 0.774 220 E HN 0.345 nan 8.360 nan 0.000 0.506 221 D N -0.004 120.406 120.400 0.016 0.000 2.338 221 D HA -0.059 4.582 4.640 0.002 0.000 0.239 221 D C 1.224 177.532 176.300 0.014 0.000 1.095 221 D CA 0.648 54.657 54.000 0.013 0.000 0.888 221 D CB 0.434 41.240 40.800 0.011 0.000 0.899 221 D HN 0.235 nan 8.370 nan 0.000 0.525 222 Q N -0.817 118.993 119.800 0.017 0.000 2.519 222 Q HA 0.152 4.493 4.340 0.002 0.000 0.248 222 Q C 0.873 176.885 176.000 0.021 0.000 0.804 222 Q CA -0.183 55.630 55.803 0.017 0.000 0.979 222 Q CB 0.890 29.638 28.738 0.018 0.000 1.282 222 Q HN 0.052 nan 8.270 nan 0.000 0.558 223 I N 0.000 120.585 120.570 0.025 0.000 2.984 223 I HA 0.000 4.171 4.170 0.002 0.000 0.288 223 I CA 0.000 61.317 61.300 0.028 0.000 1.566 223 I CB 0.000 38.019 38.000 0.032 0.000 1.214 223 I HN 0.000 nan 8.210 nan 0.000 0.494