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 1zq7_1_B DATA FIRST_RESID 2 DATA SEQUENCE LTETEGRAAV KLARKTIEIF LSKGKSPRPD ASGVELSPVF EEYRGVFVTL DATA SEQUENCE TEGGLLRGCI GHPYPDSTLK EAILDSAISA ATRDPRFPTV EQDEXKNILV DATA SEQUENCE EVTILTQPEK INASPKELPD KVEIGKHGLI VKQGYCQGLL LPQVAPENDX DATA SEQUENCE DSIDFLSHTC XKAGLSPDAW VKGAEVYCFE GQIFKEKEPD GEVIEEKFLE DATA SEQUENCE HHH 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.929 176.870 0.099 0.000 1.165 2 L CA 0.000 54.859 54.840 0.032 0.000 0.813 2 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 3 T N -2.927 111.643 114.554 0.027 0.000 2.754 3 T HA 0.340 4.690 4.350 -0.001 0.000 0.286 3 T C 0.912 175.637 174.700 0.041 0.000 0.997 3 T CA -0.228 61.903 62.100 0.052 0.000 0.982 3 T CB 0.786 69.665 68.868 0.019 0.000 1.027 3 T HN 0.649 nan 8.240 nan 0.000 0.529 4 E N 0.300 120.552 120.200 0.087 0.000 2.085 4 E HA -0.137 4.213 4.350 -0.001 0.000 0.194 4 E C 2.286 178.847 176.600 -0.065 0.000 0.994 4 E CA 1.699 58.158 56.400 0.099 0.000 0.801 4 E CB -0.568 29.200 29.700 0.115 0.000 0.743 4 E HN 0.748 nan 8.360 nan 0.000 0.453 5 T N 1.359 115.888 114.554 -0.041 0.000 2.708 5 T HA -0.166 4.183 4.350 -0.001 0.000 0.266 5 T C 1.721 176.372 174.700 -0.082 0.000 1.037 5 T CA 1.388 63.460 62.100 -0.047 0.000 1.146 5 T CB -0.222 68.639 68.868 -0.013 0.000 0.865 5 T HN 0.226 nan 8.240 nan 0.000 0.435 6 E N 0.513 120.661 120.200 -0.087 0.000 2.106 6 E HA -0.027 4.323 4.350 -0.001 0.000 0.192 6 E C 2.554 179.014 176.600 -0.233 0.000 0.984 6 E CA 0.778 57.154 56.400 -0.040 0.000 0.806 6 E CB -0.344 29.314 29.700 -0.071 0.000 0.750 6 E HN 0.545 nan 8.360 nan 0.000 0.458 7 G N 1.257 109.629 108.800 -0.714 0.000 2.402 7 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.216 7 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.216 7 G C 1.533 175.962 174.900 -0.784 0.000 1.162 7 G CA 0.664 44.745 45.100 -1.698 0.000 0.777 7 G HN 0.111 nan 8.290 nan 0.000 0.539 8 R N 0.560 120.815 120.500 -0.410 0.000 2.081 8 R HA 0.058 4.398 4.340 -0.001 0.000 0.235 8 R C 2.785 179.030 176.300 -0.091 0.000 1.131 8 R CA 1.449 57.462 56.100 -0.145 0.000 0.960 8 R CB -0.384 29.873 30.300 -0.072 0.000 0.856 8 R HN 0.262 nan 8.270 nan 0.000 0.436 9 A N 0.732 123.506 122.820 -0.076 0.000 1.972 9 A HA -0.067 4.252 4.320 -0.001 0.000 0.219 9 A C 2.328 179.890 177.584 -0.037 0.000 1.169 9 A CA 1.517 53.511 52.037 -0.072 0.000 0.635 9 A CB -0.646 18.300 19.000 -0.090 0.000 0.810 9 A HN 0.553 nan 8.150 nan 0.000 0.446 10 A N 0.096 122.978 122.820 0.104 0.000 1.858 10 A HA -0.051 4.268 4.320 -0.001 0.000 0.216 10 A C 2.379 180.003 177.584 0.068 0.000 1.190 10 A CA 2.491 54.634 52.037 0.178 0.000 0.617 10 A CB -1.343 17.735 19.000 0.131 0.000 0.827 10 A HN 1.163 nan 8.150 nan 0.000 0.443 11 V N -2.224 117.712 119.914 0.037 0.000 2.358 11 V HA -0.162 3.957 4.120 -0.001 0.000 0.246 11 V C 2.195 178.299 176.094 0.016 0.000 1.047 11 V CA 2.574 64.903 62.300 0.047 0.000 1.035 11 V CB -0.917 30.947 31.823 0.069 0.000 0.658 11 V HN 0.326 nan 8.190 nan 0.000 0.452 12 K N 0.375 120.769 120.400 -0.010 0.000 2.103 12 K HA -0.063 4.257 4.320 -0.001 0.000 0.207 12 K C 1.925 178.501 176.600 -0.041 0.000 1.048 12 K CA 1.829 58.100 56.287 -0.027 0.000 0.930 12 K CB -0.851 31.621 32.500 -0.046 0.000 0.716 12 K HN 0.533 nan 8.250 nan 0.000 0.444 13 L N 0.107 121.292 121.223 -0.063 0.000 2.046 13 L HA -0.054 4.286 4.340 -0.001 0.000 0.208 13 L C 1.938 178.787 176.870 -0.036 0.000 1.077 13 L CA 2.100 56.892 54.840 -0.081 0.000 0.747 13 L CB -0.928 41.049 42.059 -0.138 0.000 0.896 13 L HN 0.175 nan 8.230 nan 0.000 0.432 14 A N -0.411 122.404 122.820 -0.008 0.000 1.877 14 A HA -0.240 4.080 4.320 -0.001 0.000 0.216 14 A C 2.517 180.103 177.584 0.005 0.000 1.186 14 A CA 1.761 53.800 52.037 0.005 0.000 0.620 14 A CB -0.613 18.403 19.000 0.027 0.000 0.822 14 A HN 0.487 nan 8.150 nan 0.000 0.443 15 R N -0.548 119.956 120.500 0.007 0.000 2.073 15 R HA -0.152 4.188 4.340 -0.001 0.000 0.234 15 R C 2.129 178.434 176.300 0.009 0.000 1.134 15 R CA 1.942 58.047 56.100 0.009 0.000 0.952 15 R CB -0.211 30.094 30.300 0.008 0.000 0.850 15 R HN 0.328 nan 8.270 nan 0.000 0.433 16 K N -0.496 119.903 120.400 -0.002 0.000 2.026 16 K HA -0.055 4.265 4.320 -0.001 0.000 0.208 16 K C 1.922 178.531 176.600 0.014 0.000 1.048 16 K CA 2.224 58.510 56.287 -0.002 0.000 0.929 16 K CB -0.475 32.011 32.500 -0.023 0.000 0.713 16 K HN 0.177 nan 8.250 nan 0.000 0.439 17 T N 0.953 115.513 114.554 0.010 0.000 2.720 17 T HA -0.119 4.231 4.350 -0.001 0.000 0.268 17 T C 1.825 176.571 174.700 0.076 0.000 1.037 17 T CA 1.612 63.731 62.100 0.031 0.000 1.144 17 T CB -0.243 68.626 68.868 0.002 0.000 0.864 17 T HN 0.128 nan 8.240 nan 0.000 0.444 18 I N 0.818 121.420 120.570 0.054 0.000 2.163 18 I HA -0.151 4.019 4.170 -0.001 0.000 0.240 18 I C 2.665 178.853 176.117 0.119 0.000 1.081 18 I CA 1.406 62.756 61.300 0.083 0.000 1.353 18 I CB -0.395 37.630 38.000 0.042 0.000 1.054 18 I HN 0.297 nan 8.210 nan 0.000 0.407 19 E N 0.912 121.155 120.200 0.070 0.000 2.085 19 E HA -0.235 4.115 4.350 -0.001 0.000 0.194 19 E C 2.281 178.918 176.600 0.061 0.000 0.994 19 E CA 1.421 57.854 56.400 0.056 0.000 0.801 19 E CB -0.154 29.564 29.700 0.030 0.000 0.743 19 E HN 0.494 nan 8.360 nan 0.000 0.453 20 I N 0.294 120.904 120.570 0.066 0.000 2.179 20 I HA -0.259 3.911 4.170 -0.001 0.000 0.242 20 I C 2.300 178.462 176.117 0.074 0.000 1.088 20 I CA 1.025 62.358 61.300 0.055 0.000 1.357 20 I CB -0.198 37.834 38.000 0.053 0.000 1.051 20 I HN 0.078 nan 8.210 nan 0.000 0.409 21 F N 1.023 120.969 119.950 -0.006 0.000 2.234 21 F HA -0.180 4.347 4.527 -0.001 0.000 0.299 21 F C 2.003 177.804 175.800 0.001 0.000 1.087 21 F CA 1.317 59.316 58.000 -0.002 0.000 1.340 21 F CB 0.022 39.023 39.000 0.001 0.000 1.031 21 F HN -0.086 nan 8.300 nan 0.000 0.500 22 L N -0.671 120.632 121.223 0.133 0.000 2.376 22 L HA -0.077 4.262 4.340 -0.001 0.000 0.219 22 L C 2.306 179.151 176.870 -0.042 0.000 1.133 22 L CA 1.180 56.054 54.840 0.056 0.000 0.816 22 L CB -1.082 41.033 42.059 0.093 0.000 0.933 22 L HN 0.044 nan 8.230 nan 0.000 0.449 23 S N -0.205 115.463 115.700 -0.053 0.000 2.355 23 S HA -0.033 4.436 4.470 -0.001 0.000 0.216 23 S C 1.507 176.046 174.600 -0.101 0.000 1.037 23 S CA 0.740 58.904 58.200 -0.059 0.000 0.955 23 S CB 0.046 63.226 63.200 -0.032 0.000 0.877 23 S HN 0.512 nan 8.310 nan 0.000 0.488 24 K N 0.883 121.204 120.400 -0.131 0.000 2.397 24 K HA 0.422 4.741 4.320 -0.001 0.000 0.202 24 K C 0.923 177.373 176.600 -0.251 0.000 1.022 24 K CA 0.496 56.696 56.287 -0.146 0.000 1.141 24 K CB 0.071 32.514 32.500 -0.096 0.000 0.857 24 K HN 0.300 nan 8.250 nan 0.000 0.514 25 G N 1.831 110.372 108.800 -0.433 0.000 2.269 25 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.277 25 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.277 25 G C -0.235 174.209 174.900 -0.759 0.000 1.008 25 G CA 1.172 45.842 45.100 -0.716 0.000 0.774 25 G HN 0.500 nan 8.290 nan 0.000 0.511 26 K N -0.139 119.945 120.400 -0.527 0.000 2.469 26 K HA 0.583 4.902 4.320 -0.001 0.000 0.254 26 K C 0.414 177.087 176.600 0.121 0.000 0.939 26 K CA -0.150 56.055 56.287 -0.136 0.000 0.812 26 K CB 1.356 33.817 32.500 -0.065 0.000 1.301 26 K HN 0.307 nan 8.250 nan 0.000 0.433 27 S N 2.753 118.639 115.700 0.310 0.000 2.584 27 S HA 0.438 4.907 4.470 -0.001 0.000 0.273 27 S C -2.070 172.599 174.600 0.115 0.000 1.311 27 S CA -1.027 57.335 58.200 0.270 0.000 1.034 27 S CB 0.745 64.060 63.200 0.190 0.000 0.939 27 S HN 0.488 nan 8.310 nan 0.000 0.513 28 P HA 0.211 nan 4.420 nan 0.000 0.274 28 P C -0.759 176.551 177.300 0.016 0.000 1.246 28 P CA -0.652 62.467 63.100 0.033 0.000 0.795 28 P CB 0.530 32.241 31.700 0.018 0.000 1.006 29 R N 1.809 122.311 120.500 0.002 0.000 2.449 29 R HA 0.086 4.426 4.340 -0.001 0.000 0.296 29 R C -1.460 174.828 176.300 -0.019 0.000 1.047 29 R CA -1.114 54.982 56.100 -0.006 0.000 1.018 29 R CB -0.503 29.791 30.300 -0.010 0.000 0.962 29 R HN 0.388 nan 8.270 nan 0.000 0.428 30 P HA -0.234 nan 4.420 nan 0.000 0.220 30 P C 0.071 177.336 177.300 -0.058 0.000 1.155 30 P CA 1.488 64.564 63.100 -0.040 0.000 0.880 30 P CB 0.220 31.898 31.700 -0.036 0.000 0.790 31 D N -2.057 118.314 120.400 -0.048 0.000 2.358 31 D HA 0.269 4.909 4.640 -0.001 0.000 0.224 31 D C 0.417 176.685 176.300 -0.053 0.000 1.123 31 D CA 0.198 54.163 54.000 -0.057 0.000 0.833 31 D CB 0.205 40.980 40.800 -0.043 0.000 0.946 31 D HN 0.103 nan 8.370 nan 0.000 0.505 32 A N 0.631 123.422 122.820 -0.047 0.000 3.176 32 A HA 0.241 4.560 4.320 -0.001 0.000 0.265 32 A C 1.178 178.739 177.584 -0.040 0.000 0.936 32 A CA -0.389 51.624 52.037 -0.040 0.000 1.033 32 A CB 0.086 19.070 19.000 -0.027 0.000 1.158 32 A HN 0.019 nan 8.150 nan 0.000 0.485 33 S N -1.164 114.503 115.700 -0.055 0.000 2.492 33 S HA 0.437 4.906 4.470 -0.001 0.000 0.218 33 S C 1.293 175.862 174.600 -0.052 0.000 1.016 33 S CA 0.818 58.987 58.200 -0.051 0.000 0.916 33 S CB 0.131 63.289 63.200 -0.069 0.000 0.791 33 S HN 2.096 nan 8.310 nan 0.000 0.513 34 G N 0.333 109.096 108.800 -0.062 0.000 2.215 34 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.198 34 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.198 34 G C -0.376 174.480 174.900 -0.073 0.000 1.047 34 G CA -0.206 44.859 45.100 -0.057 0.000 0.747 34 G HN 0.881 nan 8.290 nan 0.000 0.495 35 V N 0.114 119.966 119.914 -0.104 0.000 2.733 35 V HA 0.480 4.599 4.120 -0.001 0.000 0.306 35 V C -0.391 175.604 176.094 -0.164 0.000 1.084 35 V CA -1.400 60.819 62.300 -0.135 0.000 0.905 35 V CB 2.029 33.747 31.823 -0.176 0.000 1.010 35 V HN 0.277 nan 8.190 nan 0.000 0.424 36 E N 4.785 124.902 120.200 -0.138 0.000 2.217 36 E HA 0.378 4.727 4.350 -0.001 0.000 0.279 36 E C -0.889 175.595 176.600 -0.193 0.000 1.068 36 E CA -0.018 56.305 56.400 -0.128 0.000 0.882 36 E CB 1.308 30.963 29.700 -0.076 0.000 1.039 36 E HN 0.473 nan 8.360 nan 0.000 0.418 37 L N 2.587 123.674 121.223 -0.226 0.000 2.305 37 L HA 0.229 4.568 4.340 -0.001 0.000 0.284 37 L C 0.876 177.740 176.870 -0.009 0.000 1.013 37 L CA -0.767 53.880 54.840 -0.321 0.000 0.819 37 L CB 1.368 43.091 42.059 -0.560 0.000 1.227 37 L HN 0.424 nan 8.230 nan 0.000 0.417 38 S N 3.322 119.129 115.700 0.178 0.000 2.626 38 S HA 0.286 4.756 4.470 -0.001 0.000 0.257 38 S C -1.473 173.240 174.600 0.188 0.000 1.288 38 S CA -0.910 57.383 58.200 0.156 0.000 0.980 38 S CB 0.308 63.591 63.200 0.137 0.000 0.975 38 S HN 0.572 nan 8.310 nan 0.000 0.577 39 P HA -0.006 nan 4.420 nan 0.000 0.230 39 P C 1.423 178.754 177.300 0.053 0.000 1.158 39 P CA 0.307 63.452 63.100 0.074 0.000 0.769 39 P CB -0.144 31.580 31.700 0.041 0.000 0.807 40 V N -1.004 118.924 119.914 0.023 0.000 2.759 40 V HA -0.164 3.956 4.120 -0.001 0.000 0.256 40 V C 1.788 177.753 176.094 -0.214 0.000 1.080 40 V CA 1.374 63.607 62.300 -0.112 0.000 1.101 40 V CB -1.316 30.383 31.823 -0.207 0.000 0.698 40 V HN -0.100 nan 8.190 nan 0.000 0.477 41 F N -0.081 119.832 119.950 -0.062 0.000 2.771 41 F HA 0.072 4.599 4.527 -0.001 0.000 0.299 41 F C 2.188 177.918 175.800 -0.117 0.000 1.177 41 F CA 0.688 58.636 58.000 -0.088 0.000 1.450 41 F CB 0.024 38.973 39.000 -0.085 0.000 1.114 41 F HN 0.229 nan 8.300 nan 0.000 0.587 42 E N 0.208 120.419 120.200 0.019 0.000 2.447 42 E HA 0.021 4.371 4.350 -0.001 0.000 0.195 42 E C 0.348 176.879 176.600 -0.115 0.000 1.028 42 E CA 0.190 56.563 56.400 -0.045 0.000 0.876 42 E CB -0.111 29.591 29.700 0.004 0.000 0.885 42 E HN 0.492 nan 8.360 nan 0.000 0.500 43 E N 0.549 120.693 120.200 -0.093 0.000 2.383 43 E HA 0.080 4.430 4.350 -0.001 0.000 0.264 43 E C -0.702 175.822 176.600 -0.127 0.000 1.050 43 E CA -0.141 56.231 56.400 -0.046 0.000 0.896 43 E CB 0.460 30.141 29.700 -0.032 0.000 0.982 43 E HN 0.021 nan 8.360 nan 0.000 0.424 44 Y N 2.651 122.929 120.300 -0.037 0.000 2.404 44 Y HA 0.175 4.724 4.550 -0.001 0.000 0.344 44 Y C 0.473 176.341 175.900 -0.053 0.000 0.995 44 Y CA 0.013 58.088 58.100 -0.043 0.000 1.201 44 Y CB 0.409 38.850 38.460 -0.031 0.000 1.151 44 Y HN 0.342 nan 8.280 nan 0.000 0.517 45 R N 1.389 121.892 120.500 0.006 0.000 2.664 45 R HA 0.661 5.001 4.340 -0.001 0.000 0.266 45 R C -0.592 175.669 176.300 -0.065 0.000 1.046 45 R CA -1.223 54.860 56.100 -0.029 0.000 0.885 45 R CB 0.757 31.032 30.300 -0.041 0.000 1.254 45 R HN 0.719 nan 8.270 nan 0.000 0.465 46 G N 0.451 109.202 108.800 -0.081 0.000 2.537 46 G HA2 0.551 4.510 3.960 -0.001 0.000 0.273 46 G HA3 0.551 4.510 3.960 -0.001 0.000 0.273 46 G C -0.248 174.632 174.900 -0.033 0.000 1.189 46 G CA -0.303 44.755 45.100 -0.071 0.000 0.881 46 G HN 0.649 nan 8.290 nan 0.000 0.535 47 V N -2.373 117.496 119.914 -0.075 0.000 3.242 47 V HA 0.779 4.898 4.120 -0.001 0.000 0.298 47 V C -1.502 174.508 176.094 -0.139 0.000 1.352 47 V CA -1.367 60.942 62.300 0.015 0.000 1.052 47 V CB 1.588 33.399 31.823 -0.021 0.000 1.101 47 V HN 0.598 nan 8.190 nan 0.000 0.446 48 F N 0.050 120.032 119.950 0.053 0.000 2.569 48 F HA 0.813 5.340 4.527 -0.001 0.000 0.312 48 F C -0.280 175.553 175.800 0.055 0.000 1.109 48 F CA -0.890 57.146 58.000 0.061 0.000 0.919 48 F CB 2.448 41.480 39.000 0.053 0.000 1.211 48 F HN 0.393 nan 8.300 nan 0.000 0.446 49 V N 2.325 122.355 119.914 0.193 0.000 2.409 49 V HA 0.533 4.653 4.120 -0.001 0.000 0.291 49 V C -0.429 175.740 176.094 0.126 0.000 1.020 49 V CA -0.491 61.886 62.300 0.128 0.000 0.848 49 V CB 1.772 33.635 31.823 0.066 0.000 0.990 49 V HN 0.817 nan 8.190 nan 0.000 0.430 50 T N 6.662 121.279 114.554 0.105 0.000 2.823 50 T HA 0.711 5.061 4.350 -0.001 0.000 0.279 50 T C -0.472 174.245 174.700 0.028 0.000 0.998 50 T CA -0.405 61.739 62.100 0.072 0.000 0.994 50 T CB 1.271 70.183 68.868 0.072 0.000 0.960 50 T HN 0.339 nan 8.240 nan 0.000 0.448 51 L N 3.201 124.413 121.223 -0.018 0.000 2.346 51 L HA 0.715 5.055 4.340 -0.001 0.000 0.276 51 L C 0.368 177.183 176.870 -0.092 0.000 1.006 51 L CA -0.915 53.894 54.840 -0.052 0.000 0.817 51 L CB 2.052 44.064 42.059 -0.078 0.000 1.272 51 L HN 0.769 nan 8.230 nan 0.000 0.421 52 T N -0.984 113.531 114.554 -0.064 0.000 2.907 52 T HA 0.639 4.989 4.350 -0.001 0.000 0.292 52 T C -0.881 173.783 174.700 -0.059 0.000 1.043 52 T CA -0.800 61.260 62.100 -0.067 0.000 1.003 52 T CB 2.637 71.490 68.868 -0.025 0.000 1.084 52 T HN 0.661 nan 8.240 nan 0.000 0.483 53 E N 0.441 120.605 120.200 -0.060 0.000 2.294 53 E HA 0.491 4.841 4.350 -0.001 0.000 0.272 53 E C 0.657 177.244 176.600 -0.022 0.000 0.896 53 E CA -0.290 56.086 56.400 -0.040 0.000 0.802 53 E CB 0.674 30.342 29.700 -0.053 0.000 1.267 53 E HN 1.334 nan 8.360 nan 0.000 0.406 54 G N 2.819 111.613 108.800 -0.010 0.000 2.153 54 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.252 54 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.252 54 G C 0.899 175.800 174.900 0.001 0.000 0.994 54 G CA 0.513 45.612 45.100 -0.002 0.000 0.698 54 G HN 1.623 nan 8.290 nan 0.000 0.521 55 G N -1.955 106.843 108.800 -0.002 0.000 2.176 55 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.253 55 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.253 55 G C 0.330 175.232 174.900 0.004 0.000 0.979 55 G CA 0.662 45.763 45.100 0.002 0.000 0.641 55 G HN 1.378 nan 8.290 nan 0.000 0.530 56 L N 0.121 121.344 121.223 -0.000 0.000 2.334 56 L HA 0.737 5.077 4.340 -0.001 0.000 0.272 56 L C 0.706 177.561 176.870 -0.025 0.000 1.020 56 L CA -1.435 53.411 54.840 0.010 0.000 0.812 56 L CB 1.465 43.542 42.059 0.029 0.000 1.264 56 L HN 0.108 nan 8.230 nan 0.000 0.439 57 L N 1.740 122.965 121.223 0.002 0.000 2.499 57 L HA 0.051 4.390 4.340 -0.001 0.000 0.273 57 L C 0.825 177.453 176.870 -0.402 0.000 1.195 57 L CA 0.666 55.462 54.840 -0.073 0.000 0.882 57 L CB 0.290 42.414 42.059 0.110 0.000 1.133 57 L HN 0.629 nan 8.230 nan 0.000 0.483 58 R N 2.523 122.662 120.500 -0.601 0.000 2.419 58 R HA 0.516 4.855 4.340 -0.001 0.000 0.235 58 R C -0.249 175.325 176.300 -1.209 0.000 0.899 58 R CA 0.418 55.963 56.100 -0.925 0.000 1.048 58 R CB 0.603 30.672 30.300 -0.385 0.000 1.182 58 R HN 0.852 nan 8.270 nan 0.000 0.544 59 G N -1.139 107.227 108.800 -0.723 0.000 2.402 59 G HA2 0.349 4.309 3.960 -0.001 0.000 0.301 59 G HA3 0.349 4.309 3.960 -0.001 0.000 0.301 59 G C -1.839 173.069 174.900 0.014 0.000 1.615 59 G CA -0.213 44.764 45.100 -0.205 0.000 0.889 59 G HN 0.177 nan 8.290 nan 0.000 0.647 60 C N 2.553 121.943 119.300 0.149 0.000 3.050 60 C HA 0.708 5.167 4.460 -0.001 0.000 0.416 60 C C -1.378 173.726 174.990 0.190 0.000 0.994 60 C CA -0.565 58.550 59.018 0.161 0.000 1.222 60 C CB -0.027 27.818 27.740 0.173 0.000 1.612 60 C HN 0.818 nan 8.230 nan 0.000 0.550 61 I N 4.337 125.006 120.570 0.166 0.000 2.969 61 I HA 0.908 5.078 4.170 -0.001 0.000 0.307 61 I C 0.468 176.613 176.117 0.046 0.000 1.149 61 I CA 0.112 61.481 61.300 0.116 0.000 1.008 61 I CB 1.917 39.945 38.000 0.046 0.000 1.232 61 I HN 1.049 nan 8.210 nan 0.000 0.435 62 G N 2.316 111.005 108.800 -0.185 0.000 2.559 62 G HA2 0.406 4.366 3.960 -0.001 0.000 0.291 62 G HA3 0.406 4.366 3.960 -0.001 0.000 0.291 62 G C -1.737 172.756 174.900 -0.678 0.000 1.424 62 G CA -0.606 44.069 45.100 -0.707 0.000 0.786 62 G HN 0.592 nan 8.290 nan 0.000 0.485 63 H N 0.991 119.579 119.070 -0.803 0.000 2.638 63 H HA 0.243 4.798 4.556 -0.001 0.000 0.303 63 H C -1.793 173.289 175.328 -0.409 0.000 1.034 63 H CA -1.442 54.355 56.048 -0.419 0.000 1.225 63 H CB 2.601 32.230 29.762 -0.223 0.000 1.394 63 H HN 0.140 nan 8.280 nan 0.000 0.477 64 P HA -0.109 nan 4.420 nan 0.000 0.217 64 P C -0.244 176.924 177.300 -0.220 0.000 1.151 64 P CA 1.172 64.253 63.100 -0.031 0.000 0.828 64 P CB 0.221 31.922 31.700 0.002 0.000 0.788 65 Y N -0.580 119.677 120.300 -0.073 0.000 2.354 65 Y HA 0.276 4.826 4.550 -0.001 0.000 0.322 65 Y C -1.444 174.418 175.900 -0.063 0.000 1.253 65 Y CA -2.458 55.580 58.100 -0.103 0.000 1.272 65 Y CB 0.153 38.572 38.460 -0.069 0.000 1.255 65 Y HN -0.109 nan 8.280 nan 0.000 0.500 66 P HA 0.014 nan 4.420 nan 0.000 0.226 66 P C -0.222 177.195 177.300 0.194 0.000 1.758 66 P CA 0.197 63.358 63.100 0.101 0.000 0.896 66 P CB -0.174 31.559 31.700 0.056 0.000 1.784 67 D N -1.347 119.172 120.400 0.199 0.000 2.312 67 D HA -0.037 4.603 4.640 -0.001 0.000 0.211 67 D C 0.034 176.513 176.300 0.298 0.000 0.964 67 D CA 0.395 54.511 54.000 0.193 0.000 0.877 67 D CB 0.210 41.099 40.800 0.148 0.000 0.924 67 D HN 0.088 nan 8.370 nan 0.000 0.515 68 S N -0.537 115.303 115.700 0.234 0.000 2.627 68 S HA 0.409 4.878 4.470 -0.001 0.000 0.283 68 S C -0.260 174.134 174.600 -0.342 0.000 1.127 68 S CA -0.803 57.416 58.200 0.031 0.000 0.863 68 S CB 1.939 65.082 63.200 -0.095 0.000 1.121 68 S HN 0.348 nan 8.310 nan 0.000 0.479 69 T N 0.029 114.167 114.554 -0.692 0.000 2.856 69 T HA 0.216 4.566 4.350 -0.001 0.000 0.306 69 T C 1.243 175.735 174.700 -0.347 0.000 1.062 69 T CA -0.510 61.156 62.100 -0.724 0.000 1.083 69 T CB 0.135 68.658 68.868 -0.574 0.000 0.984 69 T HN 0.367 nan 8.240 nan 0.000 0.542 70 L N 0.966 122.041 121.223 -0.247 0.000 2.042 70 L HA -0.027 4.312 4.340 -0.001 0.000 0.210 70 L C 2.596 179.444 176.870 -0.036 0.000 1.076 70 L CA 1.931 56.681 54.840 -0.151 0.000 0.749 70 L CB -1.006 40.932 42.059 -0.202 0.000 0.893 70 L HN 0.917 nan 8.230 nan 0.000 0.432 71 K N -0.795 119.621 120.400 0.027 0.000 1.991 71 K HA -0.206 4.114 4.320 -0.001 0.000 0.212 71 K C 1.954 178.519 176.600 -0.058 0.000 1.049 71 K CA 1.722 58.039 56.287 0.050 0.000 0.932 71 K CB -0.120 32.391 32.500 0.017 0.000 0.717 71 K HN 0.333 nan 8.250 nan 0.000 0.441 72 E N 0.351 120.479 120.200 -0.118 0.000 2.058 72 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 72 E C 1.978 178.459 176.600 -0.197 0.000 0.997 72 E CA 1.312 57.632 56.400 -0.133 0.000 0.801 72 E CB -0.380 29.239 29.700 -0.136 0.000 0.746 72 E HN 0.459 nan 8.360 nan 0.000 0.450 73 A N 1.137 123.761 122.820 -0.328 0.000 1.933 73 A HA -0.139 4.181 4.320 -0.001 0.000 0.218 73 A C 2.348 179.749 177.584 -0.305 0.000 1.175 73 A CA 1.069 52.750 52.037 -0.593 0.000 0.628 73 A CB -0.601 17.981 19.000 -0.697 0.000 0.814 73 A HN 0.170 nan 8.150 nan 0.000 0.444 74 I N -0.420 120.058 120.570 -0.154 0.000 2.202 74 I HA -0.243 3.927 4.170 -0.001 0.000 0.242 74 I C 2.396 178.478 176.117 -0.057 0.000 1.091 74 I CA 1.005 62.269 61.300 -0.060 0.000 1.368 74 I CB -0.360 37.650 38.000 0.017 0.000 1.058 74 I HN 0.315 nan 8.210 nan 0.000 0.410 75 L N 0.429 121.613 121.223 -0.066 0.000 1.970 75 L HA -0.294 4.046 4.340 -0.001 0.000 0.212 75 L C 2.356 179.185 176.870 -0.069 0.000 1.071 75 L CA 2.043 56.848 54.840 -0.058 0.000 0.751 75 L CB -0.804 41.224 42.059 -0.051 0.000 0.889 75 L HN 0.291 nan 8.230 nan 0.000 0.432 76 D N -0.431 119.932 120.400 -0.062 0.000 2.104 76 D HA -0.166 4.473 4.640 -0.001 0.000 0.194 76 D C 2.166 178.455 176.300 -0.018 0.000 0.994 76 D CA 1.644 55.627 54.000 -0.027 0.000 0.830 76 D CB 0.128 40.969 40.800 0.067 0.000 0.959 76 D HN 0.135 nan 8.370 nan 0.000 0.452 77 S N -0.306 115.393 115.700 -0.002 0.000 2.368 77 S HA -0.084 4.385 4.470 -0.001 0.000 0.224 77 S C 2.104 176.693 174.600 -0.017 0.000 1.029 77 S CA 0.975 59.180 58.200 0.008 0.000 0.988 77 S CB -0.489 62.712 63.200 0.000 0.000 0.838 77 S HN 0.480 nan 8.310 nan 0.000 0.462 78 A N 2.343 125.144 122.820 -0.031 0.000 1.858 78 A HA -0.086 4.234 4.320 -0.001 0.000 0.216 78 A C 2.208 179.747 177.584 -0.076 0.000 1.190 78 A CA 1.641 53.659 52.037 -0.032 0.000 0.617 78 A CB -0.928 18.057 19.000 -0.025 0.000 0.827 78 A HN 0.647 nan 8.150 nan 0.000 0.443 79 I N -2.859 117.622 120.570 -0.149 0.000 2.286 79 I HA -0.144 4.025 4.170 -0.001 0.000 0.248 79 I C 2.178 178.149 176.117 -0.243 0.000 1.115 79 I CA 2.007 63.122 61.300 -0.308 0.000 1.392 79 I CB -0.562 37.087 38.000 -0.584 0.000 1.065 79 I HN 0.099 nan 8.210 nan 0.000 0.418 80 S N 1.386 116.998 115.700 -0.147 0.000 2.383 80 S HA -0.001 4.468 4.470 -0.001 0.000 0.227 80 S C 2.309 176.895 174.600 -0.024 0.000 1.026 80 S CA 1.263 59.415 58.200 -0.080 0.000 0.981 80 S CB -0.411 62.763 63.200 -0.043 0.000 0.818 80 S HN 0.686 nan 8.310 nan 0.000 0.472 81 A N 1.164 123.978 122.820 -0.010 0.000 1.933 81 A HA 0.129 4.449 4.320 -0.001 0.000 0.218 81 A C 2.170 179.765 177.584 0.019 0.000 1.175 81 A CA 1.665 53.718 52.037 0.027 0.000 0.628 81 A CB -0.681 18.335 19.000 0.028 0.000 0.814 81 A HN 0.518 nan 8.150 nan 0.000 0.444 82 A N -1.394 121.422 122.820 -0.007 0.000 2.147 82 A HA 0.231 4.551 4.320 -0.001 0.000 0.211 82 A C 1.921 179.525 177.584 0.034 0.000 1.160 82 A CA 1.816 53.858 52.037 0.009 0.000 0.781 82 A CB -0.275 18.731 19.000 0.010 0.000 0.842 82 A HN 0.792 nan 8.150 nan 0.000 0.475 83 T N -5.588 108.973 114.554 0.013 0.000 3.009 83 T HA 0.259 4.608 4.350 -0.001 0.000 0.267 83 T C 1.119 175.844 174.700 0.041 0.000 0.942 83 T CA -0.111 62.014 62.100 0.042 0.000 0.883 83 T CB 0.022 68.913 68.868 0.039 0.000 1.192 83 T HN 0.288 nan 8.240 nan 0.000 0.524 84 R N 0.944 121.460 120.500 0.026 0.000 2.565 84 R HA 0.274 4.613 4.340 -0.001 0.000 0.347 84 R C -0.576 175.759 176.300 0.058 0.000 1.010 84 R CA -0.290 55.829 56.100 0.032 0.000 1.126 84 R CB 0.492 30.791 30.300 -0.000 0.000 1.331 84 R HN 0.236 nan 8.270 nan 0.000 0.552 85 D N 2.343 122.806 120.400 0.105 0.000 2.380 85 D HA 0.089 4.729 4.640 -0.001 0.000 0.230 85 D C -1.367 174.998 176.300 0.109 0.000 1.154 85 D CA -2.131 51.958 54.000 0.147 0.000 0.859 85 D CB 1.584 42.562 40.800 0.297 0.000 1.045 85 D HN -0.008 nan 8.370 nan 0.000 0.495 86 P HA -0.120 nan 4.420 nan 0.000 0.226 86 P C 0.823 178.072 177.300 -0.086 0.000 1.146 86 P CA 0.589 63.684 63.100 -0.007 0.000 0.773 86 P CB 0.364 32.057 31.700 -0.011 0.000 0.772 87 R N -1.707 118.674 120.500 -0.197 0.000 2.275 87 R HA 0.160 4.499 4.340 -0.001 0.000 0.199 87 R C 0.264 176.084 176.300 -0.801 0.000 0.989 87 R CA 0.491 56.267 56.100 -0.541 0.000 1.016 87 R CB -0.142 29.679 30.300 -0.798 0.000 0.918 87 R HN 0.243 nan 8.270 nan 0.000 0.473 88 F N 0.103 120.068 119.950 0.025 0.000 2.613 88 F HA 0.404 4.931 4.527 -0.001 0.000 0.314 88 F C -2.148 173.667 175.800 0.025 0.000 1.075 88 F CA -3.154 54.861 58.000 0.025 0.000 0.945 88 F CB 1.110 40.126 39.000 0.028 0.000 1.310 88 F HN -0.246 nan 8.300 nan 0.000 0.467 89 P HA 0.178 nan 4.420 nan 0.000 0.276 89 P C -0.566 176.814 177.300 0.133 0.000 1.244 89 P CA -0.290 62.891 63.100 0.136 0.000 0.801 89 P CB 0.729 32.492 31.700 0.105 0.000 1.006 90 T N 0.648 115.262 114.554 0.101 0.000 2.937 90 T HA 0.132 4.481 4.350 -0.001 0.000 0.316 90 T C 0.631 175.377 174.700 0.077 0.000 1.079 90 T CA -0.288 61.867 62.100 0.092 0.000 1.131 90 T CB 0.023 68.944 68.868 0.090 0.000 1.000 90 T HN 0.392 nan 8.240 nan 0.000 0.549 91 V N 0.974 120.928 119.914 0.066 0.000 2.649 91 V HA 0.445 4.564 4.120 -0.001 0.000 0.292 91 V C 0.249 176.375 176.094 0.054 0.000 1.055 91 V CA -0.821 61.507 62.300 0.046 0.000 1.023 91 V CB 0.865 32.704 31.823 0.026 0.000 0.992 91 V HN 0.663 nan 8.190 nan 0.000 0.480 92 E N 3.258 123.482 120.200 0.041 0.000 2.314 92 E HA 0.263 4.613 4.350 -0.001 0.000 0.262 92 E C 0.847 177.466 176.600 0.033 0.000 1.093 92 E CA -0.444 55.978 56.400 0.037 0.000 0.908 92 E CB 1.281 30.998 29.700 0.028 0.000 1.091 92 E HN 0.824 nan 8.360 nan 0.000 0.425 93 Q N 0.661 120.478 119.800 0.029 0.000 2.045 93 Q HA -0.232 4.107 4.340 -0.001 0.000 0.206 93 Q C 1.220 177.231 176.000 0.018 0.000 0.991 93 Q CA 2.270 58.087 55.803 0.024 0.000 0.851 93 Q CB -0.158 28.588 28.738 0.014 0.000 0.911 93 Q HN 0.543 nan 8.270 nan 0.000 0.418 94 D N 0.096 120.504 120.400 0.014 0.000 2.384 94 D HA -0.096 4.543 4.640 -0.001 0.000 0.222 94 D C 0.154 176.461 176.300 0.010 0.000 0.976 94 D CA 0.534 54.541 54.000 0.011 0.000 0.915 94 D CB -0.099 40.707 40.800 0.009 0.000 0.896 94 D HN 0.261 nan 8.370 nan 0.000 0.523 98 N N 0.804 119.505 118.700 0.002 0.000 2.171 98 N HA 0.364 5.103 4.740 -0.001 0.000 0.212 98 N C -0.606 174.901 175.510 -0.005 0.000 1.184 98 N CA -0.326 52.724 53.050 0.000 0.000 0.888 98 N CB 0.990 39.477 38.487 0.000 0.000 1.038 98 N HN 0.096 nan 8.380 nan 0.000 0.517 99 I N 1.285 121.851 120.570 -0.006 0.000 2.437 99 I HA 0.247 4.417 4.170 -0.001 0.000 0.298 99 I C -0.808 175.307 176.117 -0.005 0.000 0.984 99 I CA -0.825 60.467 61.300 -0.013 0.000 1.214 99 I CB 1.454 39.442 38.000 -0.019 0.000 1.365 99 I HN -0.146 nan 8.210 nan 0.000 0.469 100 L N 6.433 127.652 121.223 -0.006 0.000 2.307 100 L HA 0.450 4.789 4.340 -0.001 0.000 0.284 100 L C -0.244 176.632 176.870 0.010 0.000 1.023 100 L CA -0.413 54.431 54.840 0.006 0.000 0.810 100 L CB 1.733 43.798 42.059 0.009 0.000 1.231 100 L HN 0.201 nan 8.230 nan 0.000 0.423 101 V N 3.295 123.223 119.914 0.024 0.000 2.532 101 V HA 0.491 4.611 4.120 -0.001 0.000 0.295 101 V C -0.156 175.972 176.094 0.056 0.000 1.041 101 V CA -0.743 61.577 62.300 0.034 0.000 0.926 101 V CB 1.678 33.522 31.823 0.035 0.000 0.992 101 V HN 0.704 nan 8.190 nan 0.000 0.457 102 E N 2.541 122.780 120.200 0.066 0.000 2.272 102 E HA 0.641 4.991 4.350 -0.001 0.000 0.269 102 E C -1.714 174.955 176.600 0.115 0.000 0.877 102 E CA -0.613 55.841 56.400 0.090 0.000 0.755 102 E CB 2.745 32.488 29.700 0.073 0.000 1.192 102 E HN 0.409 nan 8.360 nan 0.000 0.422 103 V N 2.416 122.422 119.914 0.154 0.000 2.443 103 V HA 0.282 4.401 4.120 -0.001 0.000 0.293 103 V C -0.422 175.793 176.094 0.202 0.000 1.021 103 V CA -0.670 61.735 62.300 0.175 0.000 0.848 103 V CB 1.908 33.834 31.823 0.173 0.000 0.998 103 V HN 0.681 nan 8.190 nan 0.000 0.424 104 T N 6.606 121.277 114.554 0.196 0.000 2.753 104 T HA 0.627 4.977 4.350 -0.001 0.000 0.297 104 T C -0.248 174.577 174.700 0.207 0.000 0.981 104 T CA -0.030 62.177 62.100 0.179 0.000 0.956 104 T CB 0.399 69.358 68.868 0.152 0.000 0.936 104 T HN 0.337 nan 8.240 nan 0.000 0.463 105 I N 4.148 124.826 120.570 0.179 0.000 2.336 105 I HA 0.364 4.533 4.170 -0.001 0.000 0.292 105 I C -0.042 176.152 176.117 0.130 0.000 0.991 105 I CA -0.450 60.932 61.300 0.138 0.000 1.227 105 I CB 1.063 39.132 38.000 0.114 0.000 1.366 105 I HN 0.392 nan 8.210 nan 0.000 0.466 106 L N 5.220 126.511 121.223 0.114 0.000 2.343 106 L HA 0.533 4.872 4.340 -0.001 0.000 0.275 106 L C 0.741 177.664 176.870 0.088 0.000 1.056 106 L CA -0.780 54.142 54.840 0.136 0.000 0.804 106 L CB 1.349 43.439 42.059 0.051 0.000 1.203 106 L HN 0.665 nan 8.230 nan 0.000 0.440 107 T N -0.819 113.829 114.554 0.156 0.000 2.788 107 T HA 0.201 4.550 4.350 -0.001 0.000 0.287 107 T C 0.002 174.758 174.700 0.093 0.000 1.007 107 T CA -0.870 61.300 62.100 0.117 0.000 1.005 107 T CB 0.579 69.538 68.868 0.151 0.000 1.012 107 T HN 0.528 nan 8.240 nan 0.000 0.530 108 Q N 1.663 121.507 119.800 0.074 0.000 2.289 108 Q HA 0.220 4.559 4.340 -0.001 0.000 0.273 108 Q C -2.318 173.748 176.000 0.109 0.000 1.029 108 Q CA -1.494 54.349 55.803 0.066 0.000 0.896 108 Q CB -0.197 28.580 28.738 0.066 0.000 1.182 108 Q HN 0.466 nan 8.270 nan 0.000 0.385 109 P HA -0.102 nan 4.420 nan 0.000 0.263 109 P C -1.082 176.350 177.300 0.220 0.000 1.195 109 P CA 0.285 63.493 63.100 0.180 0.000 0.762 109 P CB 0.352 32.098 31.700 0.077 0.000 0.799 110 E N 1.797 122.143 120.200 0.242 0.000 2.199 110 E HA 0.329 4.678 4.350 -0.001 0.000 0.265 110 E C -0.677 176.018 176.600 0.158 0.000 0.882 110 E CA -1.373 55.149 56.400 0.204 0.000 0.759 110 E CB 1.469 31.233 29.700 0.107 0.000 1.148 110 E HN 0.127 nan 8.360 nan 0.000 0.412 111 K N 4.481 124.929 120.400 0.080 0.000 2.472 111 K HA 0.051 4.371 4.320 -0.001 0.000 0.280 111 K C -0.336 176.130 176.600 -0.223 0.000 1.028 111 K CA -0.209 55.849 56.287 -0.382 0.000 1.045 111 K CB 0.330 32.532 32.500 -0.497 0.000 0.902 111 K HN 0.599 nan 8.250 nan 0.000 0.478 112 I N 4.984 125.406 120.570 -0.246 0.000 2.505 112 I HA -0.044 4.125 4.170 -0.001 0.000 0.287 112 I C 0.288 176.322 176.117 -0.138 0.000 1.104 112 I CA -0.074 61.132 61.300 -0.157 0.000 1.387 112 I CB 0.414 38.322 38.000 -0.153 0.000 1.404 112 I HN 0.545 nan 8.210 nan 0.000 0.528 113 N N 7.367 126.013 118.700 -0.090 0.000 3.322 113 N HA 0.426 5.165 4.740 -0.001 0.000 0.290 113 N C -0.369 175.117 175.510 -0.040 0.000 1.297 113 N CA -0.029 52.981 53.050 -0.067 0.000 1.167 113 N CB 1.034 39.492 38.487 -0.048 0.000 1.434 113 N HN 0.662 nan 8.380 nan 0.000 0.526 114 A N 0.156 122.955 122.820 -0.035 0.000 2.486 114 A HA 0.690 5.009 4.320 -0.001 0.000 0.289 114 A C 0.077 177.664 177.584 0.005 0.000 1.176 114 A CA -0.640 51.392 52.037 -0.009 0.000 0.757 114 A CB 0.948 19.947 19.000 -0.002 0.000 1.337 114 A HN 0.281 nan 8.150 nan 0.000 0.423 115 S N 0.148 115.861 115.700 0.021 0.000 2.610 115 S HA 0.468 4.938 4.470 -0.001 0.000 0.273 115 S C -2.007 172.635 174.600 0.070 0.000 1.274 115 S CA -0.807 57.412 58.200 0.031 0.000 1.023 115 S CB 0.906 64.120 63.200 0.024 0.000 0.962 115 S HN 0.336 nan 8.310 nan 0.000 0.523 116 P HA -0.147 nan 4.420 nan 0.000 0.218 116 P C 0.810 178.239 177.300 0.216 0.000 1.154 116 P CA 1.435 64.626 63.100 0.152 0.000 0.872 116 P CB 0.031 31.754 31.700 0.039 0.000 0.790 117 K N -0.837 119.635 120.400 0.121 0.000 2.486 117 K HA -0.042 4.277 4.320 -0.001 0.000 0.194 117 K C 1.601 178.275 176.600 0.124 0.000 1.033 117 K CA 0.872 57.235 56.287 0.127 0.000 1.004 117 K CB -0.340 32.198 32.500 0.064 0.000 0.798 117 K HN 0.327 nan 8.250 nan 0.000 0.495 118 E N -0.582 119.683 120.200 0.107 0.000 2.389 118 E HA 0.098 4.448 4.350 -0.001 0.000 0.199 118 E C 1.420 178.057 176.600 0.062 0.000 0.978 118 E CA -0.065 56.377 56.400 0.071 0.000 0.912 118 E CB 0.122 29.848 29.700 0.044 0.000 0.907 118 E HN 0.090 nan 8.360 nan 0.000 0.494 119 L N 1.484 122.757 121.223 0.084 0.000 1.997 119 L HA -0.203 4.137 4.340 -0.001 0.000 0.216 119 L C -0.567 176.263 176.870 -0.067 0.000 1.074 119 L CA 1.861 56.705 54.840 0.007 0.000 0.763 119 L CB -1.548 40.527 42.059 0.027 0.000 0.890 119 L HN 0.110 nan 8.230 nan 0.000 0.434 120 P HA -0.177 nan 4.420 nan 0.000 0.216 120 P C 0.903 178.191 177.300 -0.019 0.000 1.153 120 P CA 1.523 64.569 63.100 -0.090 0.000 0.858 120 P CB -0.033 31.655 31.700 -0.020 0.000 0.789 121 D N -1.133 119.274 120.400 0.013 0.000 2.264 121 D HA -0.086 4.554 4.640 -0.001 0.000 0.208 121 D C 1.536 177.855 176.300 0.031 0.000 0.966 121 D CA 0.963 54.978 54.000 0.024 0.000 0.864 121 D CB -0.258 40.560 40.800 0.029 0.000 0.933 121 D HN 0.268 nan 8.370 nan 0.000 0.499 122 K N -0.071 120.341 120.400 0.021 0.000 2.393 122 K HA 0.114 4.433 4.320 -0.001 0.000 0.193 122 K C 0.058 176.702 176.600 0.074 0.000 1.026 122 K CA 0.039 56.347 56.287 0.034 0.000 1.064 122 K CB 1.306 33.804 32.500 -0.004 0.000 0.833 122 K HN -0.067 nan 8.250 nan 0.000 0.521 123 V N 2.775 122.726 119.914 0.063 0.000 2.364 123 V HA 0.103 4.222 4.120 -0.001 0.000 0.272 123 V C -0.252 175.973 176.094 0.217 0.000 1.036 123 V CA -0.425 61.967 62.300 0.153 0.000 0.880 123 V CB 1.092 32.935 31.823 0.034 0.000 0.991 123 V HN 0.122 nan 8.190 nan 0.000 0.460 124 E N 5.123 125.539 120.200 0.360 0.000 2.081 124 E HA 0.352 4.701 4.350 -0.001 0.000 0.281 124 E C -0.603 175.993 176.600 -0.007 0.000 0.986 124 E CA -0.688 55.728 56.400 0.027 0.000 0.796 124 E CB 1.301 30.858 29.700 -0.238 0.000 1.085 124 E HN 0.445 nan 8.360 nan 0.000 0.398 125 I N 2.555 123.130 120.570 0.008 0.000 2.587 125 I HA 0.057 4.227 4.170 -0.001 0.000 0.284 125 I C 1.501 177.625 176.117 0.012 0.000 1.134 125 I CA 0.885 62.147 61.300 -0.064 0.000 1.410 125 I CB -0.043 37.915 38.000 -0.071 0.000 1.392 125 I HN 0.951 nan 8.210 nan 0.000 0.545 126 G N 5.702 114.422 108.800 -0.133 0.000 2.213 126 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.226 126 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.226 126 G C 1.034 175.918 174.900 -0.027 0.000 0.992 126 G CA 0.399 45.487 45.100 -0.020 0.000 0.632 126 G HN 0.597 nan 8.290 nan 0.000 0.511 127 K N -0.181 120.155 120.400 -0.107 0.000 2.362 127 K HA 0.238 4.558 4.320 -0.001 0.000 0.203 127 K C 0.586 177.090 176.600 -0.161 0.000 1.198 127 K CA -0.049 56.130 56.287 -0.180 0.000 0.908 127 K CB 0.413 32.713 32.500 -0.333 0.000 1.236 127 K HN 0.531 nan 8.250 nan 0.000 0.487 128 H N -0.435 118.591 119.070 -0.075 0.000 2.511 128 H HA 0.345 4.900 4.556 -0.001 0.000 0.346 128 H C -0.072 175.156 175.328 -0.166 0.000 1.128 128 H CA -0.561 55.409 56.048 -0.130 0.000 1.342 128 H CB 1.675 31.400 29.762 -0.062 0.000 1.470 128 H HN 0.342 nan 8.280 nan 0.000 0.546 129 G N 1.526 110.043 108.800 -0.472 0.000 2.511 129 G HA2 0.596 4.555 3.960 -0.001 0.000 0.318 129 G HA3 0.596 4.555 3.960 -0.001 0.000 0.318 129 G C -1.283 173.131 174.900 -0.810 0.000 1.210 129 G CA -0.682 43.891 45.100 -0.879 0.000 0.969 129 G HN 0.431 nan 8.290 nan 0.000 0.484 130 L N -0.058 120.883 121.223 -0.470 0.000 2.393 130 L HA 0.601 4.941 4.340 -0.001 0.000 0.260 130 L C -0.829 176.064 176.870 0.039 0.000 1.002 130 L CA -0.826 53.861 54.840 -0.256 0.000 0.818 130 L CB 2.673 44.397 42.059 -0.559 0.000 1.369 130 L HN 0.302 nan 8.230 nan 0.000 0.412 131 I N 2.038 122.687 120.570 0.132 0.000 2.499 131 I HA 0.432 4.601 4.170 -0.001 0.000 0.288 131 I C -0.924 175.307 176.117 0.190 0.000 1.048 131 I CA -0.771 60.633 61.300 0.173 0.000 1.062 131 I CB 2.427 40.542 38.000 0.192 0.000 1.238 131 I HN 0.148 nan 8.210 nan 0.000 0.426 132 V N 6.405 126.405 119.914 0.143 0.000 2.417 132 V HA 0.449 4.568 4.120 -0.001 0.000 0.291 132 V C -0.236 175.954 176.094 0.160 0.000 1.024 132 V CA -0.577 61.810 62.300 0.146 0.000 0.861 132 V CB 1.953 33.829 31.823 0.088 0.000 0.985 132 V HN 0.640 nan 8.190 nan 0.000 0.436 133 K N 4.274 124.788 120.400 0.190 0.000 2.507 133 K HA 0.557 4.876 4.320 -0.001 0.000 0.251 133 K C -1.216 175.442 176.600 0.098 0.000 0.943 133 K CA -0.582 55.787 56.287 0.137 0.000 0.794 133 K CB 1.772 34.360 32.500 0.147 0.000 1.188 133 K HN 0.714 nan 8.250 nan 0.000 0.428 134 Q N 3.568 123.390 119.800 0.038 0.000 2.269 134 Q HA 0.325 4.664 4.340 -0.001 0.000 0.263 134 Q C 0.048 176.001 176.000 -0.078 0.000 0.983 134 Q CA 0.297 56.097 55.803 -0.006 0.000 0.777 134 Q CB 1.612 30.357 28.738 0.012 0.000 1.273 134 Q HN 0.944 nan 8.270 nan 0.000 0.440 135 G N 3.079 111.771 108.800 -0.180 0.000 2.574 135 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.301 135 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.301 135 G C -0.198 174.386 174.900 -0.527 0.000 1.166 135 G CA 0.882 45.718 45.100 -0.439 0.000 0.971 135 G HN 0.677 nan 8.290 nan 0.000 0.542 136 Y N 0.787 121.089 120.300 0.004 0.000 2.507 136 Y HA 0.494 5.044 4.550 -0.001 0.000 0.254 136 Y C 1.556 177.449 175.900 -0.011 0.000 1.171 136 Y CA -0.656 57.438 58.100 -0.010 0.000 1.238 136 Y CB 0.024 38.475 38.460 -0.015 0.000 1.148 136 Y HN 0.515 nan 8.280 nan 0.000 0.525 137 C N 1.564 120.910 119.300 0.077 0.000 2.307 137 C HA 0.568 5.028 4.460 -0.001 0.000 0.340 137 C C 0.106 175.127 174.990 0.051 0.000 1.275 137 C CA -0.533 58.523 59.018 0.064 0.000 1.811 137 C CB 0.027 27.801 27.740 0.057 0.000 2.372 137 C HN 0.412 nan 8.230 nan 0.000 0.531 138 Q N 1.367 121.198 119.800 0.052 0.000 2.359 138 Q HA 0.660 5.000 4.340 -0.001 0.000 0.274 138 Q C -0.743 175.340 176.000 0.138 0.000 1.074 138 Q CA -0.210 55.636 55.803 0.072 0.000 0.810 138 Q CB 2.320 31.054 28.738 -0.006 0.000 1.342 138 Q HN 0.973 nan 8.270 nan 0.000 0.427 139 G N 1.757 110.674 108.800 0.196 0.000 2.718 139 G HA2 0.634 4.594 3.960 -0.001 0.000 0.295 139 G HA3 0.634 4.594 3.960 -0.001 0.000 0.295 139 G C -2.032 172.975 174.900 0.178 0.000 1.421 139 G CA -0.540 44.686 45.100 0.211 0.000 0.902 139 G HN 0.607 nan 8.290 nan 0.000 0.501 140 L N -0.750 120.543 121.223 0.116 0.000 2.465 140 L HA 0.930 5.270 4.340 -0.001 0.000 0.257 140 L C -1.670 175.221 176.870 0.035 0.000 0.988 140 L CA -1.155 53.696 54.840 0.018 0.000 0.827 140 L CB 1.799 43.756 42.059 -0.170 0.000 1.397 140 L HN 0.483 nan 8.230 nan 0.000 0.410 141 L N 2.899 124.150 121.223 0.048 0.000 2.410 141 L HA 0.560 4.899 4.340 -0.001 0.000 0.270 141 L C -0.465 176.524 176.870 0.198 0.000 0.983 141 L CA -0.681 54.230 54.840 0.118 0.000 0.822 141 L CB 1.994 44.148 42.059 0.157 0.000 1.285 141 L HN 0.658 nan 8.230 nan 0.000 0.409 142 L N 3.432 124.767 121.223 0.186 0.000 2.473 142 L HA 0.103 4.443 4.340 -0.001 0.000 0.268 142 L C -1.274 175.663 176.870 0.111 0.000 1.215 142 L CA -1.262 53.686 54.840 0.181 0.000 0.823 142 L CB 0.281 42.373 42.059 0.055 0.000 1.099 142 L HN 0.400 nan 8.230 nan 0.000 0.483 143 P HA -0.224 nan 4.420 nan 0.000 0.216 143 P C 1.213 178.414 177.300 -0.165 0.000 1.150 143 P CA 1.061 64.117 63.100 -0.073 0.000 0.843 143 P CB -0.011 31.627 31.700 -0.104 0.000 0.787 144 Q N -0.360 119.339 119.800 -0.168 0.000 2.291 144 Q HA -0.074 4.265 4.340 -0.001 0.000 0.205 144 Q C 1.810 177.635 176.000 -0.292 0.000 0.970 144 Q CA 1.325 56.977 55.803 -0.251 0.000 0.876 144 Q CB -1.526 27.050 28.738 -0.271 0.000 0.935 144 Q HN 0.122 nan 8.270 nan 0.000 0.455 145 V N 2.355 122.132 119.914 -0.228 0.000 2.252 145 V HA -0.321 3.799 4.120 -0.001 0.000 0.249 145 V C 2.719 178.568 176.094 -0.408 0.000 1.056 145 V CA 2.298 64.461 62.300 -0.227 0.000 1.022 145 V CB -1.309 30.492 31.823 -0.037 0.000 0.641 145 V HN 0.533 nan 8.190 nan 0.000 0.445 146 A N 1.017 123.379 122.820 -0.764 0.000 1.858 146 A HA -0.123 4.196 4.320 -0.001 0.000 0.216 146 A C 0.908 178.138 177.584 -0.590 0.000 1.190 146 A CA 2.198 53.709 52.037 -0.878 0.000 0.617 146 A CB -1.980 16.119 19.000 -1.502 0.000 0.827 146 A HN 0.600 nan 8.150 nan 0.000 0.443 147 P HA -0.134 nan 4.420 nan 0.000 0.217 147 P C 0.899 177.959 177.300 -0.400 0.000 1.151 147 P CA 1.342 63.996 63.100 -0.744 0.000 0.828 147 P CB -0.163 30.967 31.700 -0.949 0.000 0.788 148 E N -0.591 119.396 120.200 -0.356 0.000 2.347 148 E HA -0.019 4.331 4.350 -0.001 0.000 0.196 148 E C 0.874 177.456 176.600 -0.030 0.000 1.008 148 E CA 0.414 56.662 56.400 -0.252 0.000 0.852 148 E CB -0.198 29.260 29.700 -0.403 0.000 0.783 148 E HN 0.323 nan 8.360 nan 0.000 0.505 149 N N 1.377 119.996 118.700 -0.135 0.000 2.351 149 N HA 0.020 4.759 4.740 -0.001 0.000 0.254 149 N C -0.771 174.673 175.510 -0.110 0.000 1.241 149 N CA -0.013 52.979 53.050 -0.096 0.000 0.883 149 N CB 0.670 39.079 38.487 -0.130 0.000 1.202 149 N HN 0.047 nan 8.380 nan 0.000 0.512 153 S N -0.816 114.889 115.700 0.009 0.000 2.368 153 S HA -0.044 4.426 4.470 -0.001 0.000 0.225 153 S C 1.880 176.438 174.600 -0.071 0.000 1.030 153 S CA 1.000 59.202 58.200 0.003 0.000 0.999 153 S CB -0.534 62.655 63.200 -0.019 0.000 0.844 153 S HN 0.467 nan 8.310 nan 0.000 0.459 154 I N 1.759 122.301 120.570 -0.047 0.000 2.226 154 I HA -0.206 3.963 4.170 -0.001 0.000 0.245 154 I C 2.037 178.181 176.117 0.044 0.000 1.100 154 I CA 1.142 62.418 61.300 -0.040 0.000 1.374 154 I CB -0.422 37.663 38.000 0.141 0.000 1.057 154 I HN 0.210 nan 8.210 nan 0.000 0.413 155 D N 0.639 121.107 120.400 0.114 0.000 2.097 155 D HA -0.206 4.433 4.640 -0.001 0.000 0.195 155 D C 2.025 178.507 176.300 0.304 0.000 0.989 155 D CA 1.330 55.462 54.000 0.221 0.000 0.827 155 D CB -0.389 40.514 40.800 0.170 0.000 0.966 155 D HN 0.184 nan 8.370 nan 0.000 0.456 156 F N 1.574 121.511 119.950 -0.021 0.000 2.126 156 F HA -0.122 4.404 4.527 -0.001 0.000 0.299 156 F C 2.316 178.061 175.800 -0.093 0.000 1.096 156 F CA 0.778 58.744 58.000 -0.056 0.000 1.255 156 F CB -0.731 38.201 39.000 -0.113 0.000 0.997 156 F HN -0.111 nan 8.300 nan 0.000 0.479 157 L N -1.011 120.087 121.223 -0.208 0.000 2.017 157 L HA -0.262 4.078 4.340 -0.001 0.000 0.208 157 L C 2.540 179.265 176.870 -0.241 0.000 1.073 157 L CA 1.616 56.138 54.840 -0.530 0.000 0.745 157 L CB -0.952 40.299 42.059 -1.346 0.000 0.894 157 L HN -0.011 nan 8.230 nan 0.000 0.432 158 S N -1.461 114.233 115.700 -0.010 0.000 2.356 158 S HA -0.216 4.254 4.470 -0.001 0.000 0.223 158 S C 1.888 176.545 174.600 0.096 0.000 1.032 158 S CA 1.266 59.603 58.200 0.228 0.000 1.005 158 S CB -0.399 62.965 63.200 0.273 0.000 0.867 158 S HN 0.471 nan 8.310 nan 0.000 0.449 159 H N 1.018 120.144 119.070 0.094 0.000 2.357 159 H HA -0.005 4.551 4.556 -0.001 0.000 0.301 159 H C 2.414 177.770 175.328 0.045 0.000 1.082 159 H CA 1.809 57.910 56.048 0.089 0.000 1.342 159 H CB -0.516 29.323 29.762 0.128 0.000 1.389 159 H HN 0.270 nan 8.280 nan 0.000 0.511 160 T N 0.207 114.806 114.554 0.076 0.000 2.788 160 T HA -0.123 4.227 4.350 -0.001 0.000 0.268 160 T C 1.481 176.203 174.700 0.037 0.000 1.044 160 T CA 0.716 62.804 62.100 -0.020 0.000 1.139 160 T CB -0.444 68.293 68.868 -0.218 0.000 0.867 160 T HN 0.290 nan 8.240 nan 0.000 0.454 164 A N 0.731 123.603 122.820 0.086 0.000 2.209 164 A HA 0.419 4.739 4.320 -0.001 0.000 0.212 164 A C 1.465 179.091 177.584 0.070 0.000 1.158 164 A CA 1.442 53.532 52.037 0.088 0.000 0.742 164 A CB -0.673 18.380 19.000 0.089 0.000 0.790 164 A HN 1.054 nan 8.150 nan 0.000 0.472 165 G N -1.939 106.899 108.800 0.062 0.000 2.141 165 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.231 165 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.231 165 G C 0.068 174.995 174.900 0.044 0.000 0.984 165 G CA 0.329 45.460 45.100 0.050 0.000 0.660 165 G HN 0.428 nan 8.290 nan 0.000 0.525 166 L N 0.255 121.507 121.223 0.048 0.000 2.397 166 L HA 0.754 5.094 4.340 -0.001 0.000 0.266 166 L C 1.293 178.185 176.870 0.036 0.000 1.040 166 L CA -0.639 54.227 54.840 0.042 0.000 0.800 166 L CB 1.361 43.451 42.059 0.051 0.000 1.324 166 L HN 0.174 nan 8.230 nan 0.000 0.469 167 S N -0.072 115.642 115.700 0.025 0.000 2.564 167 S HA 0.158 4.627 4.470 -0.001 0.000 0.278 167 S C -1.693 172.925 174.600 0.030 0.000 1.333 167 S CA -1.058 57.149 58.200 0.012 0.000 1.048 167 S CB 0.941 64.136 63.200 -0.009 0.000 0.900 167 S HN 0.319 nan 8.310 nan 0.000 0.505 168 P HA -0.145 nan 4.420 nan 0.000 0.217 168 P C 0.651 178.011 177.300 0.100 0.000 1.151 168 P CA 1.301 64.443 63.100 0.070 0.000 0.849 168 P CB -0.049 31.666 31.700 0.025 0.000 0.787 169 D N -1.251 119.122 120.400 -0.045 0.000 2.328 169 D HA 0.067 4.707 4.640 -0.001 0.000 0.226 169 D C 1.545 177.676 176.300 -0.282 0.000 1.066 169 D CA 0.344 54.189 54.000 -0.259 0.000 0.861 169 D CB -0.833 39.825 40.800 -0.238 0.000 0.912 169 D HN 0.054 nan 8.370 nan 0.000 0.521 170 A N 1.375 124.151 122.820 -0.073 0.000 1.948 170 A HA -0.179 4.140 4.320 -0.001 0.000 0.220 170 A C 2.050 179.639 177.584 0.009 0.000 1.177 170 A CA 1.585 53.610 52.037 -0.021 0.000 0.636 170 A CB -1.456 17.575 19.000 0.051 0.000 0.815 170 A HN 0.648 nan 8.150 nan 0.000 0.449 171 W N -0.114 121.179 121.300 -0.012 0.000 2.402 171 W HA -0.032 4.628 4.660 -0.001 0.000 0.286 171 W C 1.213 177.722 176.519 -0.016 0.000 1.221 171 W CA 1.275 58.610 57.345 -0.017 0.000 1.257 171 W CB -1.240 28.209 29.460 -0.017 0.000 1.120 171 W HN 0.116 nan 8.180 nan 0.000 0.551 172 V N 2.093 121.543 119.914 -0.774 0.000 2.626 172 V HA -0.210 3.909 4.120 -0.001 0.000 0.252 172 V C 1.925 177.839 176.094 -0.300 0.000 1.067 172 V CA 1.940 63.790 62.300 -0.749 0.000 1.081 172 V CB -0.873 30.400 31.823 -0.917 0.000 0.686 172 V HN 0.122 nan 8.190 nan 0.000 0.468 173 K N 0.040 120.317 120.400 -0.205 0.000 2.410 173 K HA 0.394 4.713 4.320 -0.001 0.000 0.200 173 K C 1.232 177.801 176.600 -0.052 0.000 1.023 173 K CA 0.593 56.813 56.287 -0.111 0.000 1.149 173 K CB 0.644 33.085 32.500 -0.098 0.000 0.859 173 K HN 0.492 nan 8.250 nan 0.000 0.514 174 G N 0.999 109.788 108.800 -0.019 0.000 2.144 174 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.218 174 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.218 174 G C 0.209 175.122 174.900 0.022 0.000 0.988 174 G CA -0.174 44.930 45.100 0.007 0.000 0.659 174 G HN 0.421 nan 8.290 nan 0.000 0.522 175 A N 0.268 123.117 122.820 0.048 0.000 2.531 175 A HA 0.490 4.809 4.320 -0.001 0.000 0.236 175 A C 0.640 178.255 177.584 0.053 0.000 1.062 175 A CA 0.468 52.540 52.037 0.058 0.000 0.760 175 A CB 0.185 19.241 19.000 0.094 0.000 0.995 175 A HN 0.540 nan 8.150 nan 0.000 0.501 176 E N 0.773 120.996 120.200 0.038 0.000 2.417 176 E HA 0.290 4.640 4.350 -0.001 0.000 0.261 176 E C -0.862 175.739 176.600 0.002 0.000 1.000 176 E CA 0.098 56.489 56.400 -0.015 0.000 0.919 176 E CB 0.659 30.396 29.700 0.061 0.000 0.955 176 E HN 0.358 nan 8.360 nan 0.000 0.455 177 V N 4.899 124.724 119.914 -0.148 0.000 2.487 177 V HA 0.290 4.409 4.120 -0.001 0.000 0.298 177 V C -1.015 174.938 176.094 -0.236 0.000 1.028 177 V CA -0.792 61.456 62.300 -0.086 0.000 0.860 177 V CB 0.574 32.348 31.823 -0.082 0.000 0.991 177 V HN 0.516 nan 8.190 nan 0.000 0.427 178 Y N 3.041 123.327 120.300 -0.023 0.000 2.468 178 Y HA 0.711 5.260 4.550 -0.001 0.000 0.342 178 Y C 0.460 176.342 175.900 -0.030 0.000 1.021 178 Y CA -0.847 57.250 58.100 -0.005 0.000 1.079 178 Y CB 1.860 40.353 38.460 0.054 0.000 1.226 178 Y HN 0.842 nan 8.280 nan 0.000 0.460 179 C N 1.975 121.320 119.300 0.075 0.000 2.614 179 C HA 0.978 5.438 4.460 -0.001 0.000 0.320 179 C C -0.896 174.160 174.990 0.109 0.000 1.200 179 C CA -1.242 57.719 59.018 -0.095 0.000 1.700 179 C CB 0.188 27.617 27.740 -0.518 0.000 2.275 179 C HN 0.798 nan 8.230 nan 0.000 0.492 180 F N -0.777 119.184 119.950 0.020 0.000 2.686 180 F HA 0.878 5.404 4.527 -0.001 0.000 0.311 180 F C -0.756 175.128 175.800 0.139 0.000 1.128 180 F CA -0.846 57.200 58.000 0.077 0.000 0.946 180 F CB 0.919 39.950 39.000 0.052 0.000 1.336 180 F HN 0.691 nan 8.300 nan 0.000 0.457 181 E N -0.139 120.246 120.200 0.308 0.000 2.412 181 E HA 0.805 5.154 4.350 -0.001 0.000 0.255 181 E C -0.925 175.822 176.600 0.245 0.000 0.933 181 E CA -1.529 54.974 56.400 0.172 0.000 0.823 181 E CB 2.384 32.149 29.700 0.108 0.000 1.352 181 E HN 1.023 nan 8.360 nan 0.000 0.406 182 G N -0.085 108.787 108.800 0.121 0.000 2.684 182 G HA2 0.537 4.497 3.960 -0.001 0.000 0.290 182 G HA3 0.537 4.497 3.960 -0.001 0.000 0.290 182 G C -1.829 173.080 174.900 0.015 0.000 1.425 182 G CA -0.629 44.537 45.100 0.110 0.000 0.822 182 G HN 0.407 nan 8.290 nan 0.000 0.482 183 Q N -0.861 118.942 119.800 0.006 0.000 2.435 183 Q HA 0.693 5.033 4.340 -0.001 0.000 0.282 183 Q C -1.701 174.232 176.000 -0.111 0.000 1.020 183 Q CA -0.992 54.744 55.803 -0.112 0.000 0.820 183 Q CB 2.444 31.100 28.738 -0.136 0.000 1.436 183 Q HN 0.485 nan 8.270 nan 0.000 0.395 184 I N 1.512 121.927 120.570 -0.258 0.000 2.436 184 I HA 0.493 4.662 4.170 -0.001 0.000 0.289 184 I C -1.272 174.643 176.117 -0.338 0.000 1.010 184 I CA -0.763 60.442 61.300 -0.157 0.000 1.098 184 I CB 1.241 39.193 38.000 -0.081 0.000 1.266 184 I HN 0.510 nan 8.210 nan 0.000 0.434 185 F N 5.457 125.424 119.950 0.028 0.000 2.482 185 F HA 0.576 5.102 4.527 -0.001 0.000 0.331 185 F C 0.019 175.839 175.800 0.033 0.000 1.115 185 F CA -0.596 57.421 58.000 0.028 0.000 0.955 185 F CB 1.864 40.885 39.000 0.034 0.000 1.136 185 F HN 0.343 nan 8.300 nan 0.000 0.452 186 K N 1.267 121.775 120.400 0.179 0.000 2.508 186 K HA 0.524 4.843 4.320 -0.001 0.000 0.260 186 K C -1.400 175.258 176.600 0.098 0.000 0.949 186 K CA -1.055 55.302 56.287 0.117 0.000 0.834 186 K CB 2.113 34.655 32.500 0.070 0.000 1.365 186 K HN 0.511 nan 8.250 nan 0.000 0.437 187 E N 1.514 121.758 120.200 0.074 0.000 2.360 187 E HA 0.012 4.361 4.350 -0.001 0.000 0.269 187 E C 0.105 176.732 176.600 0.044 0.000 1.022 187 E CA -0.168 56.266 56.400 0.056 0.000 0.887 187 E CB 1.478 31.203 29.700 0.041 0.000 0.990 187 E HN 0.549 nan 8.360 nan 0.000 0.426 188 K N 2.050 122.474 120.400 0.040 0.000 2.262 188 K HA -0.006 4.314 4.320 -0.001 0.000 0.200 188 K C -0.037 176.577 176.600 0.024 0.000 1.049 188 K CA 0.933 57.239 56.287 0.032 0.000 0.979 188 K CB 0.495 33.014 32.500 0.031 0.000 0.773 188 K HN 0.444 nan 8.250 nan 0.000 0.474 189 E N -0.165 120.049 120.200 0.023 0.000 2.413 189 E HA 0.253 4.602 4.350 -0.001 0.000 0.277 189 E C -2.777 173.833 176.600 0.017 0.000 0.958 189 E CA -2.586 53.824 56.400 0.017 0.000 0.779 189 E CB 2.154 31.863 29.700 0.015 0.000 1.278 189 E HN -0.167 nan 8.360 nan 0.000 0.456 190 P HA -0.076 nan 4.420 nan 0.000 0.256 190 P C -0.315 176.992 177.300 0.011 0.000 1.173 190 P CA 0.904 64.011 63.100 0.011 0.000 0.768 190 P CB 0.130 31.835 31.700 0.008 0.000 0.758 191 D N 1.770 122.178 120.400 0.013 0.000 2.983 191 D HA -0.152 4.487 4.640 -0.001 0.000 0.225 191 D C 0.833 177.139 176.300 0.012 0.000 1.174 191 D CA 1.662 55.669 54.000 0.010 0.000 0.831 191 D CB -1.000 39.804 40.800 0.006 0.000 1.104 191 D HN 0.494 nan 8.370 nan 0.000 0.421 192 G N -0.465 108.344 108.800 0.016 0.000 2.849 192 G HA2 0.377 4.337 3.960 -0.001 0.000 0.174 192 G HA3 0.377 4.337 3.960 -0.001 0.000 0.174 192 G C -0.269 174.645 174.900 0.024 0.000 1.370 192 G CA -0.166 44.944 45.100 0.018 0.000 1.040 192 G HN 0.249 nan 8.290 nan 0.000 0.582 193 E N -0.902 119.315 120.200 0.027 0.000 2.415 193 E HA 0.262 4.611 4.350 -0.001 0.000 0.262 193 E C -0.752 175.878 176.600 0.051 0.000 1.038 193 E CA -0.151 56.270 56.400 0.035 0.000 0.921 193 E CB 0.769 30.489 29.700 0.033 0.000 0.950 193 E HN 0.017 nan 8.360 nan 0.000 0.438 194 V N 6.244 126.199 119.914 0.068 0.000 2.459 194 V HA 0.353 4.473 4.120 -0.001 0.000 0.295 194 V C 0.286 176.460 176.094 0.133 0.000 1.029 194 V CA -0.594 61.771 62.300 0.108 0.000 0.874 194 V CB 1.041 32.939 31.823 0.125 0.000 0.985 194 V HN 0.539 nan 8.190 nan 0.000 0.438 195 I N 0.813 121.458 120.570 0.125 0.000 2.693 195 I HA 0.749 4.919 4.170 -0.001 0.000 0.303 195 I C -0.429 175.720 176.117 0.053 0.000 1.025 195 I CA -0.644 60.709 61.300 0.087 0.000 1.086 195 I CB 2.176 40.203 38.000 0.045 0.000 1.268 195 I HN 0.644 nan 8.210 nan 0.000 0.440 196 E N 3.134 123.304 120.200 -0.050 0.000 2.158 196 E HA 0.248 4.598 4.350 -0.001 0.000 0.271 196 E C -1.304 175.156 176.600 -0.234 0.000 0.911 196 E CA -0.606 55.609 56.400 -0.308 0.000 0.767 196 E CB 1.587 31.032 29.700 -0.425 0.000 1.120 196 E HN 0.644 nan 8.360 nan 0.000 0.405 197 E N 4.054 124.102 120.200 -0.254 0.000 2.081 197 E HA 0.136 4.485 4.350 -0.001 0.000 0.276 197 E C 0.015 176.477 176.600 -0.229 0.000 0.950 197 E CA -0.124 56.189 56.400 -0.145 0.000 0.776 197 E CB 0.918 30.581 29.700 -0.061 0.000 1.094 197 E HN 0.438 nan 8.360 nan 0.000 0.402 198 K N 2.964 123.182 120.400 -0.304 0.000 2.148 198 K HA 0.007 4.326 4.320 -0.001 0.000 0.204 198 K C -0.146 176.127 176.600 -0.544 0.000 1.050 198 K CA 0.711 56.691 56.287 -0.512 0.000 0.942 198 K CB -0.036 31.999 32.500 -0.775 0.000 0.724 198 K HN 0.385 nan 8.250 nan 0.000 0.446 199 F N 0.903 120.806 119.950 -0.078 0.000 2.404 199 F HA 0.103 4.630 4.527 -0.001 0.000 0.358 199 F C 1.026 176.773 175.800 -0.087 0.000 1.120 199 F CA -0.600 57.358 58.000 -0.070 0.000 1.144 199 F CB 0.788 39.761 39.000 -0.046 0.000 1.133 199 F HN -0.214 nan 8.300 nan 0.000 0.495 200 L N 1.479 122.725 121.223 0.038 0.000 2.341 200 L HA 0.021 4.360 4.340 -0.001 0.000 0.214 200 L C 1.160 177.954 176.870 -0.126 0.000 1.115 200 L CA 0.788 55.596 54.840 -0.054 0.000 0.820 200 L CB -0.609 41.404 42.059 -0.077 0.000 0.944 200 L HN 0.522 nan 8.230 nan 0.000 0.452 201 E N -1.667 118.481 120.200 -0.087 0.000 2.242 201 E HA 0.076 4.426 4.350 -0.001 0.000 0.275 201 E C 0.246 176.757 176.600 -0.148 0.000 1.002 201 E CA -0.217 56.052 56.400 -0.218 0.000 0.841 201 E CB 0.576 30.138 29.700 -0.229 0.000 1.109 201 E HN 0.366 nan 8.360 nan 0.000 0.394 202 H N 1.527 120.456 119.070 -0.235 0.000 2.333 202 H HA -0.044 4.511 4.556 -0.001 0.000 0.302 202 H C 0.088 175.345 175.328 -0.118 0.000 1.075 202 H CA 1.694 57.648 56.048 -0.157 0.000 1.348 202 H CB 0.096 29.794 29.762 -0.107 0.000 1.393 202 H HN 0.700 nan 8.280 nan 0.000 0.509 203 H N -2.477 116.631 119.070 0.064 0.000 2.928 203 H HA 0.513 5.069 4.556 -0.001 0.000 0.371 203 H C -0.878 174.455 175.328 0.009 0.000 1.186 203 H CA -1.073 54.980 56.048 0.008 0.000 1.134 203 H CB 1.687 31.451 29.762 0.004 0.000 1.824 203 H HN 0.080 nan 8.280 nan 0.000 0.554 204 H N 0.000 119.084 119.070 0.024 0.000 2.539 204 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 204 H CA 0.000 56.029 56.048 -0.033 0.000 1.023 204 H CB 0.000 29.713 29.762 -0.082 0.000 1.292 204 H HN 0.000 nan 8.280 nan 0.000 0.496