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 2f8z_1_F DATA FIRST_RESID 8 DATA SEQUENCE DVYAQEKQDF VQHFSQIVRV LTEDEMGHPE IGDAIARLKE VLEYNAIGGK DATA SEQUENCE YNRGLTVVVA FRELVEPRKQ DADSLQRAWT VGWCVELLQA FFLVADDIMD DATA SEQUENCE SSLTRRGQIC WYQKPGVGLD AINDANLLEA CIYRLLKLYC REQPYYLNLI DATA SEQUENCE ELFLQSSYQT EIGQTLDLLT APQGNVDLVR FTEKRYKSIV KYKTAFYSFY DATA SEQUENCE LPIAAAMYMA GIDGEKEHAN AKKILLEMGE FFQIQDDYLD LFGDPSVTGK DATA SEQUENCE IGTDIQDNKC SWLVVQCLQR ATPEQYQILK ENYGQKEAEK VARVKALYEE DATA SEQUENCE LDLPAVFLQY EEDSYSHIMA LIEQYAAPLP PAVFLGLARK IYKRRK 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.359 176.300 0.098 0.000 2.045 8 D CA 0.000 54.054 54.000 0.089 0.000 0.868 8 D CB 0.000 40.838 40.800 0.064 0.000 0.688 9 V N 1.449 121.440 119.914 0.128 0.000 2.548 9 V HA -0.133 3.988 4.120 0.001 0.000 0.249 9 V C 2.060 178.149 176.094 -0.008 0.000 1.055 9 V CA 1.328 63.659 62.300 0.051 0.000 1.065 9 V CB -0.576 31.255 31.823 0.014 0.000 0.681 9 V HN 0.214 nan 8.190 nan 0.000 0.462 10 Y N 0.704 120.994 120.300 -0.015 0.000 2.352 10 Y HA -0.021 4.529 4.550 0.001 0.000 0.292 10 Y C 2.438 178.331 175.900 -0.012 0.000 1.136 10 Y CA 0.831 58.913 58.100 -0.029 0.000 1.227 10 Y CB -0.822 37.617 38.460 -0.034 0.000 0.991 10 Y HN 0.193 nan 8.280 nan 0.000 0.545 11 A N 0.593 123.503 122.820 0.149 0.000 1.855 11 A HA -0.247 4.073 4.320 0.001 0.000 0.215 11 A C 2.163 179.777 177.584 0.051 0.000 1.191 11 A CA 1.713 53.805 52.037 0.092 0.000 0.613 11 A CB -0.834 18.214 19.000 0.079 0.000 0.829 11 A HN 0.581 nan 8.150 nan 0.000 0.442 12 Q N -0.718 119.103 119.800 0.035 0.000 2.224 12 Q HA -0.099 4.241 4.340 0.001 0.000 0.203 12 Q C 1.229 177.233 176.000 0.006 0.000 0.970 12 Q CA 1.451 57.264 55.803 0.016 0.000 0.865 12 Q CB -0.203 28.541 28.738 0.011 0.000 0.922 12 Q HN 0.646 nan 8.270 nan 0.000 0.445 13 E N 1.095 121.291 120.200 -0.007 0.000 2.400 13 E HA -0.018 4.332 4.350 0.001 0.000 0.195 13 E C 1.473 178.086 176.600 0.022 0.000 1.012 13 E CA 0.151 56.547 56.400 -0.007 0.000 0.875 13 E CB 0.148 29.807 29.700 -0.068 0.000 0.859 13 E HN 0.422 nan 8.360 nan 0.000 0.498 14 K N 1.297 121.708 120.400 0.018 0.000 2.001 14 K HA -0.226 4.095 4.320 0.001 0.000 0.214 14 K C 2.079 178.699 176.600 0.034 0.000 1.050 14 K CA 1.505 57.809 56.287 0.029 0.000 0.934 14 K CB 0.180 32.709 32.500 0.048 0.000 0.718 14 K HN -0.090 nan 8.250 nan 0.000 0.443 15 Q N 1.168 120.972 119.800 0.006 0.000 2.061 15 Q HA -0.189 4.151 4.340 0.001 0.000 0.204 15 Q C 1.868 177.825 176.000 -0.071 0.000 0.984 15 Q CA 1.755 57.540 55.803 -0.029 0.000 0.846 15 Q CB -0.603 28.117 28.738 -0.030 0.000 0.902 15 Q HN 0.536 nan 8.270 nan 0.000 0.421 16 D N -0.040 120.319 120.400 -0.069 0.000 2.133 16 D HA -0.190 4.450 4.640 0.001 0.000 0.192 16 D C 1.810 178.010 176.300 -0.167 0.000 1.001 16 D CA 1.021 54.921 54.000 -0.167 0.000 0.844 16 D CB -0.355 40.413 40.800 -0.053 0.000 0.944 16 D HN 0.178 nan 8.370 nan 0.000 0.447 17 F N 1.924 121.815 119.950 -0.097 0.000 2.095 17 F HA -0.224 4.303 4.527 0.001 0.000 0.298 17 F C 2.349 178.233 175.800 0.139 0.000 1.104 17 F CA 1.126 59.136 58.000 0.017 0.000 1.232 17 F CB -0.332 38.604 39.000 -0.107 0.000 0.987 17 F HN -0.243 nan 8.300 nan 0.000 0.475 18 V N 0.098 120.018 119.914 0.011 0.000 2.358 18 V HA -0.302 3.819 4.120 0.001 0.000 0.246 18 V C 2.253 178.313 176.094 -0.058 0.000 1.047 18 V CA 2.121 64.419 62.300 -0.003 0.000 1.035 18 V CB -0.862 30.899 31.823 -0.104 0.000 0.658 18 V HN 0.371 nan 8.190 nan 0.000 0.452 19 Q N -0.772 118.921 119.800 -0.179 0.000 2.226 19 Q HA -0.207 4.133 4.340 0.001 0.000 0.204 19 Q C 1.956 177.750 176.000 -0.343 0.000 0.975 19 Q CA 1.539 57.194 55.803 -0.247 0.000 0.866 19 Q CB -0.199 28.352 28.738 -0.311 0.000 0.915 19 Q HN 0.763 nan 8.270 nan 0.000 0.440 20 H N -1.570 117.241 119.070 -0.432 0.000 2.563 20 H HA -0.071 4.485 4.556 0.001 0.000 0.272 20 H C 1.205 176.179 175.328 -0.590 0.000 1.005 20 H CA 0.130 55.743 56.048 -0.724 0.000 1.171 20 H CB 0.192 29.061 29.762 -1.487 0.000 1.351 20 H HN 0.216 nan 8.280 nan 0.000 0.602 21 F N 0.646 120.243 119.950 -0.589 0.000 2.259 21 F HA -0.157 4.370 4.527 0.001 0.000 0.298 21 F C 2.197 177.702 175.800 -0.492 0.000 1.088 21 F CA 0.762 58.233 58.000 -0.881 0.000 1.358 21 F CB -0.168 38.307 39.000 -0.876 0.000 1.040 21 F HN -0.051 nan 8.300 nan 0.000 0.505 22 S N 0.056 115.560 115.700 -0.327 0.000 2.374 22 S HA -0.332 4.138 4.470 0.001 0.000 0.227 22 S C 2.028 176.440 174.600 -0.314 0.000 1.037 22 S CA 1.776 59.796 58.200 -0.299 0.000 1.024 22 S CB -0.535 62.571 63.200 -0.157 0.000 0.861 22 S HN 0.640 nan 8.310 nan 0.000 0.456 23 Q N 0.236 119.897 119.800 -0.232 0.000 2.083 23 Q HA -0.087 4.253 4.340 0.001 0.000 0.198 23 Q C 1.990 177.914 176.000 -0.127 0.000 0.969 23 Q CA 0.998 56.742 55.803 -0.098 0.000 0.838 23 Q CB -0.128 28.654 28.738 0.074 0.000 0.900 23 Q HN 0.357 nan 8.270 nan 0.000 0.436 24 I N 0.783 121.203 120.570 -0.250 0.000 2.113 24 I HA -0.289 3.882 4.170 0.001 0.000 0.242 24 I C 2.427 178.339 176.117 -0.341 0.000 1.064 24 I CA 1.134 62.265 61.300 -0.283 0.000 1.320 24 I CB -1.401 36.275 38.000 -0.539 0.000 1.028 24 I HN 0.151 nan 8.210 nan 0.000 0.406 25 V N 0.586 120.148 119.914 -0.586 0.000 2.358 25 V HA -0.253 3.867 4.120 0.001 0.000 0.246 25 V C 2.738 178.683 176.094 -0.248 0.000 1.047 25 V CA 1.851 63.871 62.300 -0.467 0.000 1.035 25 V CB -0.788 30.668 31.823 -0.611 0.000 0.658 25 V HN 0.382 nan 8.190 nan 0.000 0.452 26 R N 0.090 120.465 120.500 -0.209 0.000 2.097 26 R HA -0.184 4.156 4.340 0.001 0.000 0.236 26 R C 2.231 178.478 176.300 -0.087 0.000 1.135 26 R CA 2.278 58.307 56.100 -0.119 0.000 0.934 26 R CB -0.520 29.728 30.300 -0.087 0.000 0.846 26 R HN 0.371 nan 8.270 nan 0.000 0.431 27 V N 1.225 121.099 119.914 -0.067 0.000 2.407 27 V HA -0.240 3.881 4.120 0.001 0.000 0.248 27 V C 2.302 178.362 176.094 -0.056 0.000 1.055 27 V CA 1.668 63.939 62.300 -0.049 0.000 1.049 27 V CB -0.373 31.450 31.823 -0.000 0.000 0.662 27 V HN 0.366 nan 8.190 nan 0.000 0.455 28 L N 0.394 121.579 121.223 -0.063 0.000 2.179 28 L HA -0.057 4.283 4.340 0.001 0.000 0.208 28 L C 2.277 179.120 176.870 -0.046 0.000 1.096 28 L CA 1.763 56.572 54.840 -0.051 0.000 0.779 28 L CB -0.596 41.427 42.059 -0.061 0.000 0.922 28 L HN 0.547 nan 8.230 nan 0.000 0.443 29 T N -3.950 110.568 114.554 -0.060 0.000 3.206 29 T HA 0.071 4.421 4.350 0.001 0.000 0.253 29 T C 0.955 175.634 174.700 -0.035 0.000 1.042 29 T CA 0.163 62.238 62.100 -0.043 0.000 0.931 29 T CB 0.055 68.891 68.868 -0.053 0.000 1.029 29 T HN 0.578 nan 8.240 nan 0.000 0.564 30 E N 0.899 121.076 120.200 -0.039 0.000 2.444 30 E HA -0.005 4.346 4.350 0.001 0.000 0.209 30 E C 1.454 178.032 176.600 -0.036 0.000 0.806 30 E CA 0.265 56.642 56.400 -0.038 0.000 1.240 30 E CB -0.339 29.333 29.700 -0.047 0.000 1.238 30 E HN 0.345 nan 8.360 nan 0.000 0.591 31 D N 1.557 121.935 120.400 -0.037 0.000 2.309 31 D HA -0.184 4.457 4.640 0.001 0.000 0.212 31 D C 1.095 177.394 176.300 -0.001 0.000 0.968 31 D CA 0.883 54.861 54.000 -0.036 0.000 0.882 31 D CB 0.092 40.865 40.800 -0.046 0.000 0.918 31 D HN 0.182 nan 8.370 nan 0.000 0.503 32 E N -0.763 119.450 120.200 0.022 0.000 2.583 32 E HA 0.132 4.482 4.350 0.001 0.000 0.213 32 E C 1.459 178.106 176.600 0.080 0.000 0.989 32 E CA -0.206 56.247 56.400 0.089 0.000 0.991 32 E CB 0.480 30.226 29.700 0.077 0.000 1.040 32 E HN 0.286 nan 8.360 nan 0.000 0.481 33 M N -0.350 119.259 119.600 0.016 0.000 2.558 33 M HA 0.086 4.567 4.480 0.001 0.000 0.255 33 M C 1.669 177.951 176.300 -0.030 0.000 1.113 33 M CA 0.464 55.767 55.300 0.004 0.000 1.097 33 M CB -0.518 32.075 32.600 -0.012 0.000 1.426 33 M HN 0.020 nan 8.290 nan 0.000 0.488 34 G N -0.743 108.002 108.800 -0.091 0.000 2.882 34 G HA2 -0.101 3.859 3.960 0.001 0.000 0.206 34 G HA3 -0.101 3.859 3.960 0.001 0.000 0.206 34 G C 0.355 175.065 174.900 -0.316 0.000 1.155 34 G CA 0.224 45.210 45.100 -0.190 0.000 0.800 34 G HN 0.458 nan 8.290 nan 0.000 0.524 35 H N -0.223 118.837 119.070 -0.015 0.000 2.348 35 H HA 0.206 4.762 4.556 0.001 0.000 0.232 35 H C -1.926 173.396 175.328 -0.009 0.000 1.419 35 H CA -1.627 54.414 56.048 -0.011 0.000 1.416 35 H CB 1.699 31.454 29.762 -0.011 0.000 1.510 35 H HN 0.091 nan 8.280 nan 0.000 0.507 36 P HA -0.150 nan 4.420 nan 0.000 0.229 36 P C 1.420 178.748 177.300 0.048 0.000 1.150 36 P CA 0.918 64.045 63.100 0.046 0.000 0.765 36 P CB 0.352 32.065 31.700 0.021 0.000 0.783 37 E N 0.960 121.197 120.200 0.062 0.000 2.038 37 E HA -0.178 4.173 4.350 0.001 0.000 0.195 37 E C 1.662 178.280 176.600 0.031 0.000 1.000 37 E CA 1.178 57.602 56.400 0.040 0.000 0.803 37 E CB -1.212 28.509 29.700 0.035 0.000 0.750 37 E HN 0.338 nan 8.360 nan 0.000 0.448 38 I N -0.844 119.747 120.570 0.035 0.000 3.684 38 I HA 0.306 4.477 4.170 0.001 0.000 0.308 38 I C 1.685 177.820 176.117 0.030 0.000 1.263 38 I CA 0.213 61.527 61.300 0.023 0.000 1.174 38 I CB -0.157 37.849 38.000 0.009 0.000 1.021 38 I HN 0.059 nan 8.210 nan 0.000 0.451 39 G N 1.677 110.497 108.800 0.033 0.000 2.421 39 G HA2 -0.238 3.722 3.960 0.001 0.000 0.216 39 G HA3 -0.238 3.722 3.960 0.001 0.000 0.216 39 G C 1.099 176.015 174.900 0.026 0.000 1.171 39 G CA 1.013 46.130 45.100 0.028 0.000 0.775 39 G HN 0.386 nan 8.290 nan 0.000 0.543 40 D N 0.932 121.348 120.400 0.026 0.000 2.149 40 D HA -0.027 4.613 4.640 0.001 0.000 0.198 40 D C 2.783 179.104 176.300 0.035 0.000 0.990 40 D CA 1.205 55.223 54.000 0.029 0.000 0.839 40 D CB -0.424 40.392 40.800 0.027 0.000 0.948 40 D HN 0.313 nan 8.370 nan 0.000 0.460 41 A N 0.960 123.799 122.820 0.032 0.000 1.877 41 A HA -0.136 4.184 4.320 0.001 0.000 0.216 41 A C 2.145 179.751 177.584 0.036 0.000 1.186 41 A CA 0.822 52.880 52.037 0.036 0.000 0.620 41 A CB -0.513 18.503 19.000 0.027 0.000 0.822 41 A HN 0.132 nan 8.150 nan 0.000 0.443 42 I N 0.089 120.676 120.570 0.028 0.000 2.454 42 I HA -0.235 3.935 4.170 0.001 0.000 0.254 42 I C 2.830 178.960 176.117 0.022 0.000 1.156 42 I CA 1.323 62.636 61.300 0.022 0.000 1.433 42 I CB -1.567 36.444 38.000 0.017 0.000 1.082 42 I HN 0.380 nan 8.210 nan 0.000 0.432 43 A N 1.197 124.034 122.820 0.029 0.000 1.855 43 A HA -0.243 4.077 4.320 0.001 0.000 0.215 43 A C 2.476 180.089 177.584 0.050 0.000 1.191 43 A CA 1.850 53.907 52.037 0.034 0.000 0.613 43 A CB -0.635 18.386 19.000 0.036 0.000 0.829 43 A HN 0.341 nan 8.150 nan 0.000 0.442 44 R N -0.146 120.392 120.500 0.064 0.000 2.159 44 R HA -0.021 4.320 4.340 0.001 0.000 0.237 44 R C 1.910 178.259 176.300 0.081 0.000 1.131 44 R CA 1.368 57.526 56.100 0.095 0.000 0.982 44 R CB -0.561 29.806 30.300 0.112 0.000 0.868 44 R HN 0.543 nan 8.270 nan 0.000 0.453 45 L N 0.408 121.661 121.223 0.051 0.000 2.056 45 L HA -0.166 4.174 4.340 0.001 0.000 0.207 45 L C 2.338 179.215 176.870 0.012 0.000 1.078 45 L CA 1.753 56.611 54.840 0.030 0.000 0.749 45 L CB -0.409 41.661 42.059 0.019 0.000 0.901 45 L HN 0.334 nan 8.230 nan 0.000 0.433 46 K N 0.203 120.608 120.400 0.010 0.000 2.009 46 K HA -0.307 4.013 4.320 0.001 0.000 0.210 46 K C 1.957 178.573 176.600 0.027 0.000 1.049 46 K CA 2.160 58.446 56.287 -0.001 0.000 0.929 46 K CB -0.214 32.283 32.500 -0.003 0.000 0.714 46 K HN 0.374 nan 8.250 nan 0.000 0.440 47 E N 0.082 120.310 120.200 0.048 0.000 2.049 47 E HA -0.202 4.149 4.350 0.001 0.000 0.198 47 E C 1.953 178.533 176.600 -0.033 0.000 1.007 47 E CA 1.779 58.221 56.400 0.070 0.000 0.809 47 E CB 0.025 29.806 29.700 0.135 0.000 0.749 47 E HN 0.166 nan 8.360 nan 0.000 0.450 48 V N 1.165 121.018 119.914 -0.102 0.000 2.287 48 V HA -0.302 3.818 4.120 0.001 0.000 0.248 48 V C 2.498 178.469 176.094 -0.205 0.000 1.053 48 V CA 1.837 63.933 62.300 -0.340 0.000 1.027 48 V CB -0.503 31.217 31.823 -0.171 0.000 0.646 48 V HN 0.335 nan 8.190 nan 0.000 0.447 49 L N -0.315 120.896 121.223 -0.019 0.000 2.012 49 L HA -0.193 4.147 4.340 0.001 0.000 0.210 49 L C 2.694 179.696 176.870 0.220 0.000 1.073 49 L CA 1.728 56.646 54.840 0.130 0.000 0.748 49 L CB -0.714 41.437 42.059 0.153 0.000 0.891 49 L HN 0.393 nan 8.230 nan 0.000 0.431 50 E N -0.953 119.360 120.200 0.189 0.000 2.153 50 E HA -0.250 4.100 4.350 0.001 0.000 0.194 50 E C 1.938 178.597 176.600 0.098 0.000 0.988 50 E CA 1.350 57.875 56.400 0.209 0.000 0.811 50 E CB -0.139 29.664 29.700 0.171 0.000 0.746 50 E HN 0.521 nan 8.360 nan 0.000 0.466 51 Y N 1.260 121.500 120.300 -0.101 0.000 2.397 51 Y HA 0.051 4.601 4.550 0.001 0.000 0.292 51 Y C 1.666 177.497 175.900 -0.115 0.000 1.115 51 Y CA 0.956 58.978 58.100 -0.131 0.000 1.208 51 Y CB 0.383 38.658 38.460 -0.308 0.000 1.046 51 Y HN -0.050 nan 8.280 nan 0.000 0.552 52 N N -1.046 117.688 118.700 0.057 0.000 2.332 52 N HA 0.141 4.882 4.740 0.001 0.000 0.190 52 N C 1.446 177.011 175.510 0.091 0.000 1.117 52 N CA 0.812 53.906 53.050 0.073 0.000 0.883 52 N CB 0.313 38.788 38.487 -0.020 0.000 1.089 52 N HN 0.276 nan 8.380 nan 0.000 0.480 53 A N 0.491 123.377 122.820 0.109 0.000 2.178 53 A HA 0.221 4.541 4.320 0.001 0.000 0.211 53 A C 0.659 178.321 177.584 0.129 0.000 1.157 53 A CA 0.466 52.618 52.037 0.192 0.000 0.780 53 A CB 0.275 19.465 19.000 0.317 0.000 0.828 53 A HN 0.011 nan 8.150 nan 0.000 0.476 54 I N -1.238 119.330 120.570 -0.003 0.000 2.509 54 I HA 0.552 4.723 4.170 0.001 0.000 0.293 54 I C 1.063 177.160 176.117 -0.033 0.000 1.020 54 I CA 0.669 61.971 61.300 0.004 0.000 1.088 54 I CB 1.021 38.948 38.000 -0.123 0.000 1.267 54 I HN 0.342 nan 8.210 nan 0.000 0.430 55 G N 4.066 112.837 108.800 -0.048 0.000 2.296 55 G HA2 -0.121 3.840 3.960 0.001 0.000 0.188 55 G HA3 -0.121 3.840 3.960 0.001 0.000 0.188 55 G C 0.440 175.219 174.900 -0.201 0.000 1.000 55 G CA -0.184 44.862 45.100 -0.089 0.000 0.672 55 G HN 0.938 nan 8.290 nan 0.000 0.483 56 G N -0.177 108.370 108.800 -0.421 0.000 2.509 56 G HA2 0.527 4.488 3.960 0.001 0.000 0.269 56 G HA3 0.527 4.488 3.960 0.001 0.000 0.269 56 G C 0.788 175.331 174.900 -0.595 0.000 1.416 56 G CA 0.264 45.119 45.100 -0.409 0.000 1.052 56 G HN 0.251 nan 8.290 nan 0.000 0.542 57 K N -1.299 118.885 120.400 -0.360 0.000 2.400 57 K HA 0.111 4.431 4.320 0.001 0.000 0.194 57 K C -0.232 176.325 176.600 -0.072 0.000 1.033 57 K CA 0.059 56.250 56.287 -0.161 0.000 1.021 57 K CB 0.053 32.526 32.500 -0.045 0.000 0.808 57 K HN 0.510 nan 8.250 nan 0.000 0.505 58 Y N -0.467 119.770 120.300 -0.105 0.000 4.177 58 Y HA -0.306 4.244 4.550 0.001 0.000 0.227 58 Y C 0.884 176.608 175.900 -0.293 0.000 1.154 58 Y CA 0.053 58.003 58.100 -0.251 0.000 1.887 58 Y CB -2.695 35.589 38.460 -0.294 0.000 1.594 58 Y HN 0.187 nan 8.280 nan 0.000 0.668 59 N N 0.482 119.115 118.700 -0.112 0.000 2.149 59 N HA -0.118 4.622 4.740 0.001 0.000 0.188 59 N C 1.816 177.219 175.510 -0.179 0.000 1.019 59 N CA 1.844 54.815 53.050 -0.131 0.000 0.857 59 N CB -0.213 38.131 38.487 -0.239 0.000 0.997 59 N HN 0.591 nan 8.380 nan 0.000 0.426 60 R N -0.188 120.157 120.500 -0.259 0.000 2.062 60 R HA 0.042 4.382 4.340 0.001 0.000 0.229 60 R C 2.358 178.514 176.300 -0.239 0.000 1.128 60 R CA 1.323 57.263 56.100 -0.266 0.000 0.960 60 R CB -0.643 29.517 30.300 -0.234 0.000 0.855 60 R HN 0.234 nan 8.270 nan 0.000 0.432 61 G N 1.067 109.664 108.800 -0.339 0.000 2.404 61 G HA2 -0.213 3.747 3.960 0.001 0.000 0.215 61 G HA3 -0.213 3.747 3.960 0.001 0.000 0.215 61 G C 1.451 175.903 174.900 -0.747 0.000 1.174 61 G CA 0.413 45.194 45.100 -0.530 0.000 0.780 61 G HN 0.090 nan 8.290 nan 0.000 0.537 62 L N 0.475 121.169 121.223 -0.882 0.000 2.043 62 L HA -0.150 4.191 4.340 0.001 0.000 0.212 62 L C 3.198 179.847 176.870 -0.369 0.000 1.075 62 L CA 1.722 56.207 54.840 -0.593 0.000 0.752 62 L CB -0.928 40.929 42.059 -0.336 0.000 0.891 62 L HN 0.192 nan 8.230 nan 0.000 0.432 63 T N -0.507 113.950 114.554 -0.162 0.000 2.699 63 T HA -0.179 4.171 4.350 0.001 0.000 0.268 63 T C 1.974 176.592 174.700 -0.137 0.000 1.036 63 T CA 1.473 63.522 62.100 -0.085 0.000 1.147 63 T CB -0.236 68.613 68.868 -0.032 0.000 0.862 63 T HN 0.089 nan 8.240 nan 0.000 0.446 64 V N 0.762 120.598 119.914 -0.131 0.000 2.343 64 V HA -0.137 3.983 4.120 0.001 0.000 0.247 64 V C 2.577 178.648 176.094 -0.037 0.000 1.051 64 V CA 1.325 63.579 62.300 -0.077 0.000 1.036 64 V CB -0.635 31.165 31.823 -0.037 0.000 0.654 64 V HN 0.307 nan 8.190 nan 0.000 0.451 65 V N -0.474 119.414 119.914 -0.043 0.000 2.283 65 V HA -0.187 3.933 4.120 0.001 0.000 0.243 65 V C 2.422 178.530 176.094 0.022 0.000 1.039 65 V CA 1.860 64.193 62.300 0.054 0.000 1.016 65 V CB -0.151 31.740 31.823 0.113 0.000 0.650 65 V HN 0.382 nan 8.190 nan 0.000 0.449 66 V N 0.511 120.333 119.914 -0.154 0.000 2.282 66 V HA -0.312 3.808 4.120 0.001 0.000 0.249 66 V C 2.689 178.711 176.094 -0.120 0.000 1.057 66 V CA 2.240 64.414 62.300 -0.211 0.000 1.032 66 V CB -1.235 30.292 31.823 -0.492 0.000 0.645 66 V HN 0.578 nan 8.190 nan 0.000 0.447 67 A N -0.893 121.863 122.820 -0.108 0.000 2.019 67 A HA -0.205 4.115 4.320 0.001 0.000 0.219 67 A C 2.062 179.638 177.584 -0.013 0.000 1.164 67 A CA 1.797 53.774 52.037 -0.099 0.000 0.644 67 A CB -0.623 18.301 19.000 -0.126 0.000 0.805 67 A HN 0.524 nan 8.150 nan 0.000 0.449 68 F N 1.186 121.067 119.950 -0.114 0.000 2.060 68 F HA -0.128 4.400 4.527 0.001 0.000 0.295 68 F C 2.366 178.127 175.800 -0.065 0.000 1.120 68 F CA 1.719 59.669 58.000 -0.083 0.000 1.205 68 F CB -0.395 38.571 39.000 -0.057 0.000 0.986 68 F HN 0.148 nan 8.300 nan 0.000 0.470 69 R N 0.377 120.829 120.500 -0.080 0.000 2.211 69 R HA -0.170 4.170 4.340 0.001 0.000 0.240 69 R C 1.619 177.805 176.300 -0.191 0.000 1.144 69 R CA 1.682 57.669 56.100 -0.189 0.000 0.992 69 R CB -0.752 29.514 30.300 -0.058 0.000 0.869 69 R HN 0.503 nan 8.270 nan 0.000 0.462 70 E N 0.178 120.287 120.200 -0.152 0.000 2.479 70 E HA 0.062 4.413 4.350 0.001 0.000 0.193 70 E C 1.159 177.676 176.600 -0.138 0.000 1.049 70 E CA 0.220 56.541 56.400 -0.131 0.000 0.870 70 E CB 0.385 30.015 29.700 -0.117 0.000 0.944 70 E HN 0.286 nan 8.360 nan 0.000 0.492 71 L N -0.043 121.076 121.223 -0.174 0.000 2.920 71 L HA 0.223 4.564 4.340 0.001 0.000 0.257 71 L C -0.111 176.655 176.870 -0.174 0.000 1.150 71 L CA -0.080 54.675 54.840 -0.143 0.000 0.959 71 L CB 1.376 43.372 42.059 -0.105 0.000 1.321 71 L HN -0.142 nan 8.230 nan 0.000 0.555 72 V N 0.540 120.277 119.914 -0.295 0.000 2.448 72 V HA 0.182 4.302 4.120 0.001 0.000 0.295 72 V C 0.148 176.110 176.094 -0.219 0.000 1.025 72 V CA -0.828 61.292 62.300 -0.301 0.000 0.859 72 V CB 2.040 33.506 31.823 -0.596 0.000 0.988 72 V HN 0.127 nan 8.190 nan 0.000 0.431 73 E N 6.566 126.688 120.200 -0.129 0.000 2.465 73 E HA 0.033 4.383 4.350 0.001 0.000 0.260 73 E C -1.657 174.889 176.600 -0.091 0.000 0.980 73 E CA -1.214 55.133 56.400 -0.089 0.000 0.927 73 E CB 1.238 30.907 29.700 -0.051 0.000 0.934 73 E HN 0.399 nan 8.360 nan 0.000 0.459 74 P HA -0.196 nan 4.420 nan 0.000 0.223 74 P C 0.845 178.125 177.300 -0.034 0.000 1.144 74 P CA 1.230 64.293 63.100 -0.062 0.000 0.783 74 P CB -0.049 31.625 31.700 -0.044 0.000 0.771 75 R N 0.361 120.845 120.500 -0.027 0.000 2.189 75 R HA -0.009 4.331 4.340 0.001 0.000 0.223 75 R C 1.411 177.710 176.300 -0.001 0.000 1.092 75 R CA 1.313 57.407 56.100 -0.009 0.000 0.989 75 R CB -0.454 29.842 30.300 -0.007 0.000 0.876 75 R HN 0.117 nan 8.270 nan 0.000 0.457 76 K N 0.190 120.581 120.400 -0.014 0.000 2.374 76 K HA 0.114 4.434 4.320 0.001 0.000 0.202 76 K C 0.240 176.850 176.600 0.017 0.000 1.040 76 K CA -0.067 56.224 56.287 0.008 0.000 1.085 76 K CB 0.889 33.393 32.500 0.007 0.000 0.873 76 K HN 0.220 nan 8.250 nan 0.000 0.539 77 Q N 2.396 122.184 119.800 -0.021 0.000 2.945 77 Q HA -0.005 4.335 4.340 0.001 0.000 0.323 77 Q C -0.528 175.522 176.000 0.083 0.000 1.188 77 Q CA -0.110 55.698 55.803 0.010 0.000 0.929 77 Q CB -0.211 28.486 28.738 -0.068 0.000 1.531 77 Q HN 0.360 nan 8.270 nan 0.000 0.444 78 D N -1.116 119.341 120.400 0.094 0.000 2.274 78 D HA 0.065 4.706 4.640 0.001 0.000 0.256 78 D C 1.070 177.436 176.300 0.109 0.000 1.274 78 D CA 0.204 54.256 54.000 0.087 0.000 0.998 78 D CB 0.605 41.448 40.800 0.072 0.000 1.139 78 D HN 0.043 nan 8.370 nan 0.000 0.540 79 A N -0.386 122.489 122.820 0.092 0.000 1.854 79 A HA -0.139 4.181 4.320 0.001 0.000 0.214 79 A C 1.864 179.503 177.584 0.090 0.000 1.192 79 A CA 1.665 53.764 52.037 0.104 0.000 0.611 79 A CB -0.934 18.119 19.000 0.088 0.000 0.832 79 A HN 0.629 nan 8.150 nan 0.000 0.442 80 D N -0.322 120.116 120.400 0.063 0.000 2.092 80 D HA -0.137 4.503 4.640 0.001 0.000 0.193 80 D C 2.298 178.597 176.300 -0.001 0.000 0.994 80 D CA 1.826 55.844 54.000 0.030 0.000 0.828 80 D CB -0.560 40.258 40.800 0.030 0.000 0.963 80 D HN 0.422 nan 8.370 nan 0.000 0.450 81 S N -0.209 115.529 115.700 0.062 0.000 2.400 81 S HA -0.141 4.330 4.470 0.001 0.000 0.232 81 S C 1.833 176.466 174.600 0.055 0.000 1.025 81 S CA 0.503 58.766 58.200 0.105 0.000 0.993 81 S CB -0.182 63.165 63.200 0.245 0.000 0.808 81 S HN 0.087 nan 8.310 nan 0.000 0.478 82 L N 1.738 123.034 121.223 0.122 0.000 2.156 82 L HA 0.126 4.467 4.340 0.001 0.000 0.208 82 L C 2.586 179.341 176.870 -0.191 0.000 1.095 82 L CA 1.982 56.914 54.840 0.153 0.000 0.770 82 L CB -1.068 41.144 42.059 0.255 0.000 0.914 82 L HN 0.512 nan 8.230 nan 0.000 0.439 83 Q N -0.867 118.726 119.800 -0.345 0.000 2.119 83 Q HA -0.196 4.144 4.340 0.001 0.000 0.201 83 Q C 2.243 177.395 176.000 -1.413 0.000 0.972 83 Q CA 1.380 56.541 55.803 -1.070 0.000 0.847 83 Q CB -0.011 28.401 28.738 -0.544 0.000 0.903 83 Q HN 0.418 nan 8.270 nan 0.000 0.433 84 R N -0.101 119.958 120.500 -0.736 0.000 2.096 84 R HA -0.101 4.240 4.340 0.001 0.000 0.235 84 R C 2.334 178.257 176.300 -0.630 0.000 1.127 84 R CA 0.962 56.706 56.100 -0.593 0.000 0.968 84 R CB -0.372 29.776 30.300 -0.254 0.000 0.861 84 R HN 0.320 nan 8.270 nan 0.000 0.440 85 A N 1.883 124.284 122.820 -0.698 0.000 1.865 85 A HA -0.178 4.142 4.320 0.001 0.000 0.217 85 A C 1.972 179.418 177.584 -0.230 0.000 1.191 85 A CA 1.485 53.163 52.037 -0.599 0.000 0.623 85 A CB -0.958 17.677 19.000 -0.608 0.000 0.826 85 A HN 0.692 nan 8.150 nan 0.000 0.444 86 W N -1.091 120.147 121.300 -0.103 0.000 2.658 86 W HA 0.038 4.698 4.660 0.001 0.000 0.263 86 W C 1.409 177.986 176.519 0.097 0.000 1.274 86 W CA 1.029 58.421 57.345 0.078 0.000 1.343 86 W CB -1.398 28.117 29.460 0.092 0.000 1.106 86 W HN 0.206 nan 8.180 nan 0.000 0.615 87 T N 2.696 117.061 114.554 -0.315 0.000 2.674 87 T HA -0.196 4.155 4.350 0.001 0.000 0.265 87 T C 2.142 176.836 174.700 -0.010 0.000 1.039 87 T CA 2.467 64.411 62.100 -0.261 0.000 1.150 87 T CB -0.652 67.681 68.868 -0.890 0.000 0.864 87 T HN -0.025 nan 8.240 nan 0.000 0.427 88 V N 1.450 121.308 119.914 -0.094 0.000 2.392 88 V HA -0.132 3.988 4.120 0.001 0.000 0.249 88 V C 2.859 179.051 176.094 0.164 0.000 1.059 88 V CA 1.940 64.252 62.300 0.020 0.000 1.051 88 V CB -1.416 30.390 31.823 -0.028 0.000 0.658 88 V HN 0.620 nan 8.190 nan 0.000 0.455 89 G N -1.529 107.383 108.800 0.186 0.000 2.442 89 G HA2 -0.283 3.677 3.960 0.001 0.000 0.219 89 G HA3 -0.283 3.677 3.960 0.001 0.000 0.219 89 G C 1.347 176.445 174.900 0.330 0.000 1.141 89 G CA 0.625 45.872 45.100 0.244 0.000 0.763 89 G HN 0.609 nan 8.290 nan 0.000 0.554 90 W N -0.230 121.324 121.300 0.423 0.000 2.584 90 W HA 0.078 4.738 4.660 0.001 0.000 0.264 90 W C 2.614 179.275 176.519 0.235 0.000 1.264 90 W CA 0.049 57.611 57.345 0.362 0.000 1.306 90 W CB -0.173 29.407 29.460 0.199 0.000 1.110 90 W HN 0.160 nan 8.180 nan 0.000 0.606 91 C N -1.088 118.407 119.300 0.325 0.000 2.446 91 C HA -0.156 4.305 4.460 0.001 0.000 0.277 91 C C 2.620 177.799 174.990 0.314 0.000 1.275 91 C CA 0.905 60.002 59.018 0.132 0.000 1.727 91 C CB -1.212 26.395 27.740 -0.222 0.000 2.010 91 C HN 0.123 nan 8.230 nan 0.000 0.486 92 V N 0.675 120.851 119.914 0.437 0.000 2.490 92 V HA -0.171 3.950 4.120 0.001 0.000 0.250 92 V C 2.473 178.756 176.094 0.316 0.000 1.061 92 V CA 2.021 64.575 62.300 0.422 0.000 1.064 92 V CB -0.657 31.298 31.823 0.220 0.000 0.670 92 V HN 0.459 nan 8.190 nan 0.000 0.461 93 E N 0.249 120.613 120.200 0.273 0.000 2.153 93 E HA -0.142 4.208 4.350 0.001 0.000 0.194 93 E C 2.017 178.815 176.600 0.330 0.000 0.988 93 E CA 1.185 57.738 56.400 0.256 0.000 0.811 93 E CB -0.289 29.535 29.700 0.207 0.000 0.746 93 E HN 0.565 nan 8.360 nan 0.000 0.466 94 L N -0.544 120.888 121.223 0.347 0.000 2.131 94 L HA -0.090 4.250 4.340 0.001 0.000 0.206 94 L C 2.273 179.278 176.870 0.225 0.000 1.087 94 L CA 0.340 55.345 54.840 0.275 0.000 0.767 94 L CB -0.333 41.847 42.059 0.202 0.000 0.917 94 L HN 0.197 nan 8.230 nan 0.000 0.441 95 L N 0.161 121.535 121.223 0.251 0.000 2.012 95 L HA -0.277 4.064 4.340 0.001 0.000 0.210 95 L C 2.657 179.691 176.870 0.273 0.000 1.073 95 L CA 1.815 56.795 54.840 0.234 0.000 0.748 95 L CB -0.479 41.822 42.059 0.404 0.000 0.891 95 L HN 0.250 nan 8.230 nan 0.000 0.431 96 Q N -0.361 119.676 119.800 0.395 0.000 2.077 96 Q HA -0.240 4.101 4.340 0.001 0.000 0.206 96 Q C 2.106 178.279 176.000 0.288 0.000 0.989 96 Q CA 2.548 58.609 55.803 0.430 0.000 0.853 96 Q CB -0.555 28.389 28.738 0.343 0.000 0.907 96 Q HN 0.602 nan 8.270 nan 0.000 0.418 97 A N -0.219 122.745 122.820 0.241 0.000 1.855 97 A HA -0.126 4.194 4.320 0.001 0.000 0.215 97 A C 1.965 179.662 177.584 0.189 0.000 1.191 97 A CA 1.360 53.516 52.037 0.198 0.000 0.613 97 A CB -1.156 17.960 19.000 0.194 0.000 0.829 97 A HN 0.578 nan 8.150 nan 0.000 0.442 98 F N 0.417 120.358 119.950 -0.016 0.000 2.024 98 F HA -0.265 4.263 4.527 0.001 0.000 0.296 98 F C 1.923 177.687 175.800 -0.060 0.000 1.137 98 F CA 1.979 59.908 58.000 -0.118 0.000 1.200 98 F CB -1.138 37.658 39.000 -0.339 0.000 0.954 98 F HN 0.210 nan 8.300 nan 0.000 0.497 99 F N 0.549 120.331 119.950 -0.279 0.000 2.126 99 F HA -0.200 4.327 4.527 0.001 0.000 0.299 99 F C 2.489 178.160 175.800 -0.215 0.000 1.096 99 F CA 1.365 59.090 58.000 -0.458 0.000 1.255 99 F CB -1.305 37.450 39.000 -0.408 0.000 0.997 99 F HN 0.063 nan 8.300 nan 0.000 0.479 100 L N -0.972 120.329 121.223 0.130 0.000 2.027 100 L HA -0.197 4.144 4.340 0.001 0.000 0.206 100 L C 2.443 179.373 176.870 0.100 0.000 1.074 100 L CA 0.830 55.745 54.840 0.123 0.000 0.745 100 L CB -0.870 41.285 42.059 0.160 0.000 0.898 100 L HN -0.035 nan 8.230 nan 0.000 0.433 101 V N 0.366 120.348 119.914 0.114 0.000 2.282 101 V HA -0.352 3.769 4.120 0.001 0.000 0.249 101 V C 2.791 178.923 176.094 0.062 0.000 1.057 101 V CA 1.993 64.385 62.300 0.152 0.000 1.032 101 V CB -0.926 31.018 31.823 0.203 0.000 0.645 101 V HN 0.511 nan 8.190 nan 0.000 0.447 102 A N -0.164 122.643 122.820 -0.021 0.000 1.902 102 A HA -0.322 3.999 4.320 0.001 0.000 0.217 102 A C 2.055 179.584 177.584 -0.091 0.000 1.181 102 A CA 2.335 54.324 52.037 -0.079 0.000 0.623 102 A CB -0.722 18.178 19.000 -0.167 0.000 0.818 102 A HN 0.643 nan 8.150 nan 0.000 0.443 103 D N -0.813 119.554 120.400 -0.055 0.000 2.183 103 D HA -0.118 4.522 4.640 0.001 0.000 0.203 103 D C 1.267 177.533 176.300 -0.057 0.000 0.969 103 D CA 1.194 55.166 54.000 -0.047 0.000 0.842 103 D CB -0.046 40.749 40.800 -0.008 0.000 0.957 103 D HN 0.336 nan 8.370 nan 0.000 0.484 104 D N -0.142 120.235 120.400 -0.037 0.000 2.117 104 D HA -0.104 4.537 4.640 0.001 0.000 0.198 104 D C 2.195 178.303 176.300 -0.320 0.000 0.982 104 D CA 0.598 54.582 54.000 -0.027 0.000 0.828 104 D CB -0.136 40.752 40.800 0.145 0.000 0.967 104 D HN 0.371 nan 8.370 nan 0.000 0.464 105 I N 0.499 120.723 120.570 -0.576 0.000 2.127 105 I HA -0.277 3.893 4.170 0.001 0.000 0.241 105 I C 2.494 178.349 176.117 -0.436 0.000 1.075 105 I CA 1.028 61.764 61.300 -0.940 0.000 1.334 105 I CB -0.223 37.445 38.000 -0.555 0.000 1.040 105 I HN -0.040 nan 8.210 nan 0.000 0.405 106 M N -0.188 119.271 119.600 -0.234 0.000 2.296 106 M HA -0.183 4.298 4.480 0.001 0.000 0.265 106 M C 1.052 177.301 176.300 -0.085 0.000 1.064 106 M CA 1.409 56.634 55.300 -0.126 0.000 1.109 106 M CB -0.345 32.204 32.600 -0.084 0.000 1.396 106 M HN 0.152 nan 8.290 nan 0.000 0.430 107 D N -0.070 120.282 120.400 -0.079 0.000 2.339 107 D HA 0.071 4.711 4.640 0.001 0.000 0.217 107 D C 0.164 176.459 176.300 -0.008 0.000 1.050 107 D CA 0.333 54.314 54.000 -0.032 0.000 0.856 107 D CB 0.168 40.959 40.800 -0.014 0.000 0.922 107 D HN 0.088 nan 8.370 nan 0.000 0.518 108 S N -0.058 115.633 115.700 -0.015 0.000 3.628 108 S HA -0.164 4.307 4.470 0.001 0.000 0.373 108 S C 0.361 175.054 174.600 0.154 0.000 0.968 108 S CA 0.159 58.415 58.200 0.094 0.000 1.215 108 S CB -1.466 61.773 63.200 0.065 0.000 0.912 108 S HN 0.144 nan 8.310 nan 0.000 0.495 109 S N -0.127 115.688 115.700 0.192 0.000 2.632 109 S HA 0.575 5.045 4.470 0.001 0.000 0.267 109 S C 1.479 176.212 174.600 0.221 0.000 1.276 109 S CA -0.710 57.593 58.200 0.172 0.000 0.998 109 S CB 0.995 64.281 63.200 0.143 0.000 0.953 109 S HN 0.436 nan 8.310 nan 0.000 0.547 110 L N 0.480 121.773 121.223 0.117 0.000 2.433 110 L HA 0.194 4.535 4.340 0.001 0.000 0.200 110 L C 0.868 177.779 176.870 0.068 0.000 1.059 110 L CA 0.345 55.221 54.840 0.060 0.000 0.835 110 L CB 0.027 42.102 42.059 0.026 0.000 1.076 110 L HN 0.693 nan 8.230 nan 0.000 0.481 111 T N -1.587 113.016 114.554 0.081 0.000 2.907 111 T HA 0.691 5.041 4.350 0.001 0.000 0.292 111 T C -0.737 174.028 174.700 0.109 0.000 1.043 111 T CA -0.739 61.416 62.100 0.093 0.000 1.003 111 T CB 2.913 71.817 68.868 0.061 0.000 1.084 111 T HN -0.013 nan 8.240 nan 0.000 0.483 112 R N 0.503 121.078 120.500 0.125 0.000 2.533 112 R HA 0.581 4.921 4.340 0.001 0.000 0.288 112 R C -0.307 176.040 176.300 0.078 0.000 1.039 112 R CA -0.571 55.597 56.100 0.115 0.000 0.909 112 R CB 0.705 31.105 30.300 0.167 0.000 1.195 112 R HN 0.803 nan 8.270 nan 0.000 0.438 113 R N 3.276 123.801 120.500 0.042 0.000 3.525 113 R HA -0.191 4.150 4.340 0.001 0.000 0.276 113 R C 0.357 176.657 176.300 -0.001 0.000 1.116 113 R CA 1.034 57.137 56.100 0.005 0.000 0.745 113 R CB -1.854 28.435 30.300 -0.018 0.000 1.185 113 R HN 1.237 nan 8.270 nan 0.000 0.454 114 G N -0.046 108.764 108.800 0.017 0.000 2.221 114 G HA2 -0.356 3.605 3.960 0.001 0.000 0.265 114 G HA3 -0.356 3.605 3.960 0.001 0.000 0.265 114 G C -0.040 174.869 174.900 0.015 0.000 1.041 114 G CA 0.977 46.086 45.100 0.014 0.000 0.807 114 G HN 0.691 nan 8.290 nan 0.000 0.502 115 Q N -1.403 118.420 119.800 0.038 0.000 2.615 115 Q HA 0.747 5.087 4.340 0.001 0.000 0.298 115 Q C 0.073 176.156 176.000 0.139 0.000 1.023 115 Q CA -1.500 54.344 55.803 0.068 0.000 0.768 115 Q CB 1.276 30.020 28.738 0.010 0.000 1.500 115 Q HN 0.252 nan 8.270 nan 0.000 0.441 116 I N 1.279 121.955 120.570 0.177 0.000 2.710 116 I HA 0.020 4.190 4.170 0.001 0.000 0.286 116 I C 0.173 176.447 176.117 0.261 0.000 1.181 116 I CA -0.571 60.822 61.300 0.155 0.000 1.430 116 I CB 0.247 38.306 38.000 0.098 0.000 1.367 116 I HN 0.618 nan 8.210 nan 0.000 0.577 117 C N 5.785 125.197 119.300 0.186 0.000 2.665 117 C HA -0.128 4.332 4.460 0.001 0.000 0.416 117 C C 1.887 177.045 174.990 0.279 0.000 1.305 117 C CA -0.292 58.903 59.018 0.295 0.000 1.903 117 C CB -0.044 27.900 27.740 0.341 0.000 2.704 117 C HN 0.986 nan 8.230 nan 0.000 0.629 118 W N 1.871 123.257 121.300 0.143 0.000 2.304 118 W HA -0.250 4.411 4.660 0.001 0.000 0.315 118 W C 2.113 178.616 176.519 -0.027 0.000 1.233 118 W CA 2.207 59.502 57.345 -0.083 0.000 1.261 118 W CB -0.428 29.033 29.460 0.002 0.000 1.150 118 W HN 0.999 nan 8.180 nan 0.000 0.494 119 Y N 0.806 121.078 120.300 -0.048 0.000 2.483 119 Y HA -0.103 4.447 4.550 0.001 0.000 0.291 119 Y C 2.039 177.827 175.900 -0.187 0.000 1.143 119 Y CA 1.439 59.434 58.100 -0.176 0.000 1.289 119 Y CB -1.214 37.226 38.460 -0.033 0.000 0.983 119 Y HN 0.028 nan 8.280 nan 0.000 0.556 120 Q N 0.756 120.170 119.800 -0.643 0.000 2.384 120 Q HA 0.086 4.427 4.340 0.001 0.000 0.207 120 Q C 0.114 175.910 176.000 -0.340 0.000 0.904 120 Q CA 0.069 55.530 55.803 -0.570 0.000 0.933 120 Q CB 0.300 28.707 28.738 -0.552 0.000 1.077 120 Q HN 0.421 nan 8.270 nan 0.000 0.522 121 K N 2.914 123.101 120.400 -0.355 0.000 2.453 121 K HA 0.072 4.392 4.320 0.001 0.000 0.280 121 K C -2.404 173.994 176.600 -0.335 0.000 1.045 121 K CA -1.119 54.970 56.287 -0.329 0.000 1.059 121 K CB 0.135 32.322 32.500 -0.522 0.000 0.901 121 K HN -0.053 nan 8.250 nan 0.000 0.475 122 P HA -0.074 nan 4.420 nan 0.000 0.262 122 P C 0.605 177.794 177.300 -0.184 0.000 1.182 122 P CA 0.741 63.739 63.100 -0.170 0.000 0.761 122 P CB 0.566 32.203 31.700 -0.104 0.000 0.795 123 G N 0.917 109.614 108.800 -0.172 0.000 2.194 123 G HA2 -0.241 3.720 3.960 0.001 0.000 0.236 123 G HA3 -0.241 3.720 3.960 0.001 0.000 0.236 123 G C 0.605 175.370 174.900 -0.225 0.000 0.987 123 G CA 0.221 45.224 45.100 -0.161 0.000 0.635 123 G HN 0.414 nan 8.290 nan 0.000 0.520 124 V N 0.314 120.026 119.914 -0.336 0.000 3.050 124 V HA 0.633 4.753 4.120 0.001 0.000 0.223 124 V C 2.586 178.513 176.094 -0.277 0.000 1.162 124 V CA 1.957 63.985 62.300 -0.453 0.000 1.247 124 V CB -0.670 30.566 31.823 -0.979 0.000 1.125 124 V HN 1.927 nan 8.190 nan 0.000 0.508 125 G N 1.046 109.696 108.800 -0.249 0.000 2.627 125 G HA2 -0.309 3.652 3.960 0.001 0.000 0.312 125 G HA3 -0.309 3.652 3.960 0.001 0.000 0.312 125 G C 0.484 175.384 174.900 0.000 0.000 1.299 125 G CA 0.569 45.620 45.100 -0.080 0.000 0.989 125 G HN 0.312 nan 8.290 nan 0.000 0.547 126 L N 1.882 123.122 121.223 0.029 0.000 2.633 126 L HA 0.103 4.443 4.340 0.001 0.000 0.235 126 L C 2.229 179.121 176.870 0.037 0.000 1.163 126 L CA 1.816 56.682 54.840 0.043 0.000 0.859 126 L CB -0.927 41.152 42.059 0.034 0.000 0.973 126 L HN 0.481 nan 8.230 nan 0.000 0.451 127 D N -0.476 119.933 120.400 0.014 0.000 2.310 127 D HA -0.070 4.571 4.640 0.001 0.000 0.212 127 D C 2.230 178.591 176.300 0.103 0.000 0.965 127 D CA 0.997 55.021 54.000 0.040 0.000 0.879 127 D CB 0.141 40.949 40.800 0.013 0.000 0.921 127 D HN 0.285 nan 8.370 nan 0.000 0.510 128 A N 0.679 123.558 122.820 0.097 0.000 1.978 128 A HA -0.187 4.133 4.320 0.001 0.000 0.220 128 A C 2.244 179.966 177.584 0.230 0.000 1.170 128 A CA 0.815 53.002 52.037 0.250 0.000 0.636 128 A CB -0.653 18.493 19.000 0.243 0.000 0.810 128 A HN 0.233 nan 8.150 nan 0.000 0.448 129 I N -0.352 120.303 120.570 0.142 0.000 2.118 129 I HA -0.328 3.843 4.170 0.001 0.000 0.241 129 I C 2.473 178.681 176.117 0.151 0.000 1.070 129 I CA 2.005 63.380 61.300 0.125 0.000 1.327 129 I CB -0.509 37.540 38.000 0.081 0.000 1.034 129 I HN 0.480 nan 8.210 nan 0.000 0.405 130 N N 0.851 119.630 118.700 0.133 0.000 2.120 130 N HA -0.210 4.531 4.740 0.001 0.000 0.188 130 N C 1.484 177.085 175.510 0.151 0.000 1.024 130 N CA 1.572 54.697 53.050 0.125 0.000 0.852 130 N CB -0.055 38.490 38.487 0.097 0.000 1.003 130 N HN 0.218 nan 8.380 nan 0.000 0.424 131 D N 0.046 120.567 120.400 0.203 0.000 2.123 131 D HA -0.148 4.492 4.640 0.001 0.000 0.196 131 D C 1.816 178.232 176.300 0.194 0.000 0.992 131 D CA 1.371 55.506 54.000 0.225 0.000 0.833 131 D CB -0.582 40.458 40.800 0.400 0.000 0.954 131 D HN 0.444 nan 8.370 nan 0.000 0.455 132 A N 1.475 124.441 122.820 0.243 0.000 1.877 132 A HA -0.220 4.100 4.320 0.001 0.000 0.216 132 A C 2.012 179.814 177.584 0.364 0.000 1.186 132 A CA 1.519 53.746 52.037 0.317 0.000 0.620 132 A CB -0.532 18.646 19.000 0.297 0.000 0.822 132 A HN 0.126 nan 8.150 nan 0.000 0.443 133 N N 0.151 119.008 118.700 0.261 0.000 2.104 133 N HA -0.129 4.611 4.740 0.001 0.000 0.190 133 N C 1.698 177.187 175.510 -0.035 0.000 1.024 133 N CA 1.260 54.360 53.050 0.084 0.000 0.853 133 N CB -0.570 37.974 38.487 0.095 0.000 1.008 133 N HN 0.508 nan 8.380 nan 0.000 0.424 134 L N 0.877 122.122 121.223 0.037 0.000 2.013 134 L HA -0.179 4.162 4.340 0.001 0.000 0.212 134 L C 2.257 179.125 176.870 -0.003 0.000 1.073 134 L CA 1.021 55.872 54.840 0.019 0.000 0.753 134 L CB -0.430 41.658 42.059 0.050 0.000 0.890 134 L HN 0.174 nan 8.230 nan 0.000 0.432 135 L N -0.462 120.778 121.223 0.028 0.000 2.021 135 L HA -0.325 4.015 4.340 0.001 0.000 0.215 135 L C 2.619 179.447 176.870 -0.070 0.000 1.074 135 L CA 1.826 56.684 54.840 0.029 0.000 0.760 135 L CB -0.591 41.537 42.059 0.114 0.000 0.889 135 L HN 0.399 nan 8.230 nan 0.000 0.433 136 E N 0.041 120.080 120.200 -0.268 0.000 2.110 136 E HA -0.252 4.099 4.350 0.001 0.000 0.193 136 E C 2.161 178.670 176.600 -0.152 0.000 0.988 136 E CA 1.143 57.257 56.400 -0.478 0.000 0.804 136 E CB 0.025 28.986 29.700 -1.232 0.000 0.745 136 E HN 0.495 nan 8.360 nan 0.000 0.458 137 A N 0.404 123.169 122.820 -0.092 0.000 1.933 137 A HA -0.182 4.138 4.320 0.001 0.000 0.218 137 A C 2.432 180.041 177.584 0.041 0.000 1.175 137 A CA 1.315 53.365 52.037 0.022 0.000 0.628 137 A CB -0.814 18.182 19.000 -0.007 0.000 0.814 137 A HN 0.501 nan 8.150 nan 0.000 0.444 138 C N -0.667 118.626 119.300 -0.012 0.000 2.440 138 C HA -0.050 4.410 4.460 0.001 0.000 0.278 138 C C 2.496 177.439 174.990 -0.077 0.000 1.295 138 C CA 0.659 59.666 59.018 -0.018 0.000 1.738 138 C CB -1.342 26.396 27.740 -0.003 0.000 1.987 138 C HN 0.637 nan 8.230 nan 0.000 0.492 139 I N 0.027 120.488 120.570 -0.182 0.000 2.113 139 I HA -0.329 3.841 4.170 0.001 0.000 0.242 139 I C 2.146 177.945 176.117 -0.529 0.000 1.057 139 I CA 2.187 63.215 61.300 -0.453 0.000 1.314 139 I CB -0.542 36.996 38.000 -0.771 0.000 1.022 139 I HN 0.379 nan 8.210 nan 0.000 0.408 140 Y N 0.020 120.238 120.300 -0.136 0.000 2.475 140 Y HA 0.008 4.558 4.550 0.001 0.000 0.289 140 Y C 2.589 178.473 175.900 -0.027 0.000 1.121 140 Y CA 0.302 58.349 58.100 -0.088 0.000 1.257 140 Y CB -0.364 38.052 38.460 -0.075 0.000 1.026 140 Y HN 0.004 nan 8.280 nan 0.000 0.555 141 R N 0.405 120.945 120.500 0.067 0.000 2.080 141 R HA -0.161 4.180 4.340 0.001 0.000 0.236 141 R C 2.132 178.449 176.300 0.030 0.000 1.137 141 R CA 1.495 57.619 56.100 0.040 0.000 0.943 141 R CB -1.069 29.241 30.300 0.018 0.000 0.846 141 R HN 0.396 nan 8.270 nan 0.000 0.431 142 L N 0.798 122.033 121.223 0.021 0.000 2.012 142 L HA -0.195 4.146 4.340 0.001 0.000 0.210 142 L C 2.672 179.604 176.870 0.103 0.000 1.073 142 L CA 1.173 56.069 54.840 0.093 0.000 0.748 142 L CB -0.594 41.498 42.059 0.055 0.000 0.891 142 L HN 0.174 nan 8.230 nan 0.000 0.431 143 L N -0.103 121.129 121.223 0.015 0.000 2.043 143 L HA -0.295 4.045 4.340 0.001 0.000 0.212 143 L C 2.744 179.742 176.870 0.214 0.000 1.075 143 L CA 1.666 56.563 54.840 0.094 0.000 0.752 143 L CB -0.431 41.644 42.059 0.028 0.000 0.891 143 L HN 0.320 nan 8.230 nan 0.000 0.432 144 K N -0.360 120.142 120.400 0.170 0.000 2.062 144 K HA -0.161 4.159 4.320 0.001 0.000 0.205 144 K C 2.098 178.640 176.600 -0.096 0.000 1.051 144 K CA 0.730 57.041 56.287 0.040 0.000 0.941 144 K CB 0.097 32.646 32.500 0.081 0.000 0.719 144 K HN 0.031 nan 8.250 nan 0.000 0.440 145 L N 0.197 121.378 121.223 -0.071 0.000 2.042 145 L HA -0.191 4.149 4.340 0.001 0.000 0.210 145 L C 1.636 178.327 176.870 -0.299 0.000 1.076 145 L CA 1.845 56.554 54.840 -0.219 0.000 0.749 145 L CB -0.604 41.285 42.059 -0.282 0.000 0.893 145 L HN 0.269 nan 8.230 nan 0.000 0.432 146 Y N -3.822 116.404 120.300 -0.123 0.000 2.430 146 Y HA 0.110 4.660 4.550 0.001 0.000 0.248 146 Y C 1.780 177.600 175.900 -0.134 0.000 1.108 146 Y CA -0.099 57.916 58.100 -0.142 0.000 1.264 146 Y CB 0.287 38.641 38.460 -0.176 0.000 1.172 146 Y HN 0.072 nan 8.280 nan 0.000 0.520 147 C N -1.051 118.249 119.300 0.000 0.000 3.657 147 C HA 0.209 4.669 4.460 0.001 0.000 0.291 147 C C 2.218 176.981 174.990 -0.379 0.000 1.572 147 C CA -0.629 58.353 59.018 -0.061 0.000 1.818 147 C CB -0.520 27.336 27.740 0.192 0.000 2.903 147 C HN 0.425 nan 8.230 nan 0.000 0.632 148 R N 2.025 122.165 120.500 -0.600 0.000 2.226 148 R HA -0.170 4.170 4.340 0.001 0.000 0.246 148 R C 1.323 177.198 176.300 -0.708 0.000 1.161 148 R CA 1.586 57.035 56.100 -1.086 0.000 0.997 148 R CB 0.059 30.006 30.300 -0.587 0.000 0.870 148 R HN 0.643 nan 8.270 nan 0.000 0.465 149 E N -0.874 119.085 120.200 -0.402 0.000 2.490 149 E HA 0.041 4.392 4.350 0.001 0.000 0.209 149 E C -0.169 176.298 176.600 -0.223 0.000 0.971 149 E CA -0.313 55.938 56.400 -0.249 0.000 0.988 149 E CB 0.550 30.142 29.700 -0.181 0.000 1.029 149 E HN 0.227 nan 8.360 nan 0.000 0.496 150 Q N 1.199 120.811 119.800 -0.313 0.000 2.474 150 Q HA 0.014 4.354 4.340 0.001 0.000 0.256 150 Q C -1.576 174.223 176.000 -0.336 0.000 1.048 150 Q CA -0.859 54.656 55.803 -0.479 0.000 0.922 150 Q CB 0.062 28.099 28.738 -1.169 0.000 1.288 150 Q HN 0.085 nan 8.270 nan 0.000 0.484 151 P HA -0.087 nan 4.420 nan 0.000 0.231 151 P C 0.557 177.861 177.300 0.006 0.000 1.168 151 P CA 1.094 64.149 63.100 -0.075 0.000 0.779 151 P CB 0.003 31.702 31.700 -0.001 0.000 0.844 152 Y N -3.681 116.684 120.300 0.109 0.000 2.461 152 Y HA 0.186 4.736 4.550 0.001 0.000 0.277 152 Y C 2.139 178.084 175.900 0.074 0.000 1.182 152 Y CA -1.478 56.671 58.100 0.082 0.000 1.276 152 Y CB -1.740 36.798 38.460 0.130 0.000 1.087 152 Y HN -0.212 nan 8.280 nan 0.000 0.519 153 Y N 1.455 121.742 120.300 -0.021 0.000 2.097 153 Y HA -0.252 4.299 4.550 0.001 0.000 0.282 153 Y C 2.117 178.049 175.900 0.053 0.000 1.152 153 Y CA 1.747 59.861 58.100 0.025 0.000 1.136 153 Y CB -0.672 37.750 38.460 -0.064 0.000 0.975 153 Y HN 0.314 nan 8.280 nan 0.000 0.498 154 L N 1.055 122.176 121.223 -0.170 0.000 2.141 154 L HA -0.188 4.153 4.340 0.001 0.000 0.209 154 L C 1.914 178.675 176.870 -0.182 0.000 1.094 154 L CA 1.720 56.414 54.840 -0.244 0.000 0.763 154 L CB -1.071 40.916 42.059 -0.121 0.000 0.908 154 L HN 0.223 nan 8.230 nan 0.000 0.437 155 N N -0.503 118.093 118.700 -0.173 0.000 2.166 155 N HA -0.161 4.579 4.740 0.001 0.000 0.186 155 N C 1.885 177.221 175.510 -0.290 0.000 1.019 155 N CA 1.540 54.360 53.050 -0.383 0.000 0.856 155 N CB -0.255 37.796 38.487 -0.727 0.000 0.993 155 N HN 0.379 nan 8.380 nan 0.000 0.426 156 L N 0.565 121.746 121.223 -0.071 0.000 2.044 156 L HA -0.032 4.308 4.340 0.001 0.000 0.205 156 L C 2.212 179.217 176.870 0.225 0.000 1.075 156 L CA 0.705 55.626 54.840 0.135 0.000 0.747 156 L CB -0.329 41.868 42.059 0.230 0.000 0.903 156 L HN 0.094 nan 8.230 nan 0.000 0.435 157 I N -0.128 120.473 120.570 0.051 0.000 2.163 157 I HA -0.318 3.852 4.170 0.001 0.000 0.243 157 I C 2.440 178.681 176.117 0.207 0.000 1.085 157 I CA 1.540 62.924 61.300 0.140 0.000 1.347 157 I CB -0.285 37.663 38.000 -0.087 0.000 1.044 157 I HN 0.344 nan 8.210 nan 0.000 0.408 158 E N 0.282 120.518 120.200 0.060 0.000 2.152 158 E HA -0.218 4.132 4.350 0.001 0.000 0.192 158 E C 2.099 178.761 176.600 0.102 0.000 0.983 158 E CA 0.840 57.271 56.400 0.052 0.000 0.818 158 E CB -0.094 29.590 29.700 -0.027 0.000 0.758 158 E HN 0.303 nan 8.360 nan 0.000 0.467 159 L N 0.227 121.506 121.223 0.094 0.000 2.083 159 L HA -0.126 4.214 4.340 0.001 0.000 0.209 159 L C 1.864 178.773 176.870 0.065 0.000 1.083 159 L CA 1.598 56.489 54.840 0.085 0.000 0.752 159 L CB -0.391 41.695 42.059 0.043 0.000 0.899 159 L HN -0.018 nan 8.230 nan 0.000 0.433 160 F N -0.848 119.193 119.950 0.151 0.000 2.113 160 F HA -0.155 4.372 4.527 0.001 0.000 0.297 160 F C 2.216 178.185 175.800 0.282 0.000 1.103 160 F CA 1.540 59.660 58.000 0.199 0.000 1.248 160 F CB -0.499 38.560 39.000 0.099 0.000 0.999 160 F HN -0.018 nan 8.300 nan 0.000 0.475 161 L N -0.453 121.042 121.223 0.453 0.000 1.970 161 L HA -0.276 4.065 4.340 0.001 0.000 0.212 161 L C 2.557 179.586 176.870 0.264 0.000 1.071 161 L CA 1.645 56.670 54.840 0.308 0.000 0.751 161 L CB -0.875 41.275 42.059 0.152 0.000 0.889 161 L HN 0.125 nan 8.230 nan 0.000 0.432 162 Q N 0.145 120.064 119.800 0.198 0.000 2.112 162 Q HA -0.195 4.146 4.340 0.001 0.000 0.206 162 Q C 2.219 178.351 176.000 0.219 0.000 0.987 162 Q CA 2.444 58.352 55.803 0.175 0.000 0.858 162 Q CB -0.241 28.568 28.738 0.118 0.000 0.905 162 Q HN 0.394 nan 8.270 nan 0.000 0.420 163 S N -0.393 115.440 115.700 0.221 0.000 2.383 163 S HA -0.095 4.375 4.470 0.001 0.000 0.227 163 S C 2.019 176.821 174.600 0.336 0.000 1.026 163 S CA 0.967 59.315 58.200 0.246 0.000 0.981 163 S CB -0.271 63.064 63.200 0.225 0.000 0.818 163 S HN 0.412 nan 8.310 nan 0.000 0.472 164 S N 0.877 116.845 115.700 0.446 0.000 2.348 164 S HA -0.127 4.343 4.470 0.001 0.000 0.221 164 S C 1.636 176.513 174.600 0.462 0.000 1.033 164 S CA 1.314 59.911 58.200 0.661 0.000 1.010 164 S CB -0.630 62.933 63.200 0.605 0.000 0.891 164 S HN 0.627 nan 8.310 nan 0.000 0.442 165 Y N 2.396 122.844 120.300 0.247 0.000 2.102 165 Y HA -0.304 4.246 4.550 0.001 0.000 0.280 165 Y C 2.408 178.379 175.900 0.119 0.000 1.178 165 Y CA 1.975 60.169 58.100 0.158 0.000 1.146 165 Y CB -0.643 37.878 38.460 0.103 0.000 0.968 165 Y HN 0.285 nan 8.280 nan 0.000 0.504 166 Q N -1.023 118.833 119.800 0.094 0.000 2.050 166 Q HA -0.196 4.144 4.340 0.001 0.000 0.202 166 Q C 2.424 178.450 176.000 0.044 0.000 0.980 166 Q CA 2.558 58.368 55.803 0.013 0.000 0.840 166 Q CB -0.409 28.249 28.738 -0.134 0.000 0.898 166 Q HN 0.667 nan 8.270 nan 0.000 0.424 167 T N -1.755 112.790 114.554 -0.015 0.000 2.951 167 T HA -0.111 4.240 4.350 0.001 0.000 0.268 167 T C 1.499 176.045 174.700 -0.257 0.000 1.073 167 T CA 1.178 63.166 62.100 -0.187 0.000 1.134 167 T CB -0.026 68.450 68.868 -0.653 0.000 0.884 167 T HN 0.207 nan 8.240 nan 0.000 0.479 168 E N 0.469 120.564 120.200 -0.176 0.000 2.051 168 E HA -0.054 4.297 4.350 0.001 0.000 0.192 168 E C 2.134 178.629 176.600 -0.175 0.000 0.991 168 E CA 1.244 57.576 56.400 -0.114 0.000 0.799 168 E CB -0.146 29.566 29.700 0.020 0.000 0.748 168 E HN 0.386 nan 8.360 nan 0.000 0.449 169 I N 0.660 121.051 120.570 -0.298 0.000 2.163 169 I HA -0.196 3.974 4.170 0.001 0.000 0.243 169 I C 2.442 178.444 176.117 -0.192 0.000 1.085 169 I CA 1.645 62.753 61.300 -0.319 0.000 1.347 169 I CB -1.766 35.940 38.000 -0.490 0.000 1.044 169 I HN 0.190 nan 8.210 nan 0.000 0.408 170 G N 0.432 109.186 108.800 -0.077 0.000 2.491 170 G HA2 -0.282 3.678 3.960 0.001 0.000 0.218 170 G HA3 -0.282 3.678 3.960 0.001 0.000 0.218 170 G C 1.512 176.382 174.900 -0.051 0.000 1.180 170 G CA 0.518 45.623 45.100 0.009 0.000 0.774 170 G HN 0.347 nan 8.290 nan 0.000 0.562 171 Q N 0.117 119.863 119.800 -0.091 0.000 2.061 171 Q HA -0.109 4.231 4.340 0.001 0.000 0.204 171 Q C 2.897 178.863 176.000 -0.057 0.000 0.984 171 Q CA 1.875 57.629 55.803 -0.082 0.000 0.846 171 Q CB -1.174 27.499 28.738 -0.108 0.000 0.902 171 Q HN 0.490 nan 8.270 nan 0.000 0.421 172 T N 2.008 116.521 114.554 -0.067 0.000 2.635 172 T HA -0.182 4.168 4.350 0.001 0.000 0.267 172 T C 1.955 176.630 174.700 -0.042 0.000 1.040 172 T CA 1.212 63.281 62.100 -0.053 0.000 1.156 172 T CB -0.423 68.403 68.868 -0.070 0.000 0.863 172 T HN 0.054 nan 8.240 nan 0.000 0.430 173 L N 1.690 122.877 121.223 -0.060 0.000 1.990 173 L HA -0.148 4.192 4.340 0.001 0.000 0.213 173 L C 2.394 179.263 176.870 -0.001 0.000 1.072 173 L CA 1.816 56.633 54.840 -0.038 0.000 0.755 173 L CB -0.876 41.149 42.059 -0.056 0.000 0.889 173 L HN 0.328 nan 8.230 nan 0.000 0.432 174 D N -0.683 119.712 120.400 -0.007 0.000 2.126 174 D HA -0.238 4.402 4.640 0.001 0.000 0.190 174 D C 2.153 178.472 176.300 0.031 0.000 1.001 174 D CA 1.888 55.894 54.000 0.009 0.000 0.841 174 D CB 0.055 40.849 40.800 -0.010 0.000 0.949 174 D HN 0.380 nan 8.370 nan 0.000 0.446 175 L N 0.304 121.535 121.223 0.014 0.000 2.109 175 L HA -0.075 4.265 4.340 0.001 0.000 0.207 175 L C 2.809 179.701 176.870 0.037 0.000 1.086 175 L CA 0.220 55.073 54.840 0.022 0.000 0.760 175 L CB -0.330 41.730 42.059 0.002 0.000 0.910 175 L HN 0.085 nan 8.230 nan 0.000 0.437 176 L N -0.405 120.836 121.223 0.030 0.000 2.127 176 L HA -0.192 4.148 4.340 0.001 0.000 0.211 176 L C 2.322 179.231 176.870 0.065 0.000 1.089 176 L CA 1.387 56.248 54.840 0.034 0.000 0.757 176 L CB -0.746 41.325 42.059 0.019 0.000 0.899 176 L HN 0.287 nan 8.230 nan 0.000 0.434 177 T N -0.986 113.630 114.554 0.103 0.000 3.088 177 T HA 0.161 4.511 4.350 0.001 0.000 0.259 177 T C 0.914 175.785 174.700 0.284 0.000 1.122 177 T CA 0.789 63.002 62.100 0.188 0.000 1.095 177 T CB 0.110 69.116 68.868 0.230 0.000 0.930 177 T HN 0.320 nan 8.240 nan 0.000 0.508 178 A N 2.228 125.168 122.820 0.200 0.000 3.214 178 A HA 0.557 4.877 4.320 0.001 0.000 0.304 178 A C -2.872 174.783 177.584 0.119 0.000 0.969 178 A CA -1.393 50.775 52.037 0.219 0.000 0.986 178 A CB 0.260 19.368 19.000 0.181 0.000 1.073 178 A HN 0.104 nan 8.150 nan 0.000 0.487 179 P HA 0.216 nan 4.420 nan 0.000 0.265 179 P C -0.233 177.091 177.300 0.041 0.000 1.222 179 P CA 0.240 63.368 63.100 0.047 0.000 0.767 179 P CB 0.465 32.182 31.700 0.029 0.000 0.801 180 Q N 2.737 122.553 119.800 0.027 0.000 2.274 180 Q HA 0.364 4.705 4.340 0.001 0.000 0.280 180 Q C 1.211 177.216 176.000 0.009 0.000 1.047 180 Q CA 0.395 56.207 55.803 0.014 0.000 0.907 180 Q CB -0.286 28.454 28.738 0.004 0.000 1.171 180 Q HN 0.701 nan 8.270 nan 0.000 0.381 181 G N 2.654 111.457 108.800 0.006 0.000 2.268 181 G HA2 -0.272 3.689 3.960 0.001 0.000 0.240 181 G HA3 -0.272 3.689 3.960 0.001 0.000 0.240 181 G C -0.060 174.842 174.900 0.003 0.000 1.010 181 G CA -0.002 45.099 45.100 0.002 0.000 0.618 181 G HN 0.647 nan 8.290 nan 0.000 0.516 182 N N 1.635 120.339 118.700 0.008 0.000 3.234 182 N HA 0.354 5.094 4.740 0.001 0.000 0.272 182 N C 0.604 176.109 175.510 -0.008 0.000 1.254 182 N CA 0.522 53.571 53.050 -0.002 0.000 1.087 182 N CB 1.212 39.697 38.487 -0.004 0.000 1.356 182 N HN 0.752 nan 8.380 nan 0.000 0.511 183 V N -0.858 119.055 119.914 -0.002 0.000 2.400 183 V HA 0.211 4.331 4.120 0.001 0.000 0.263 183 V C 0.132 176.178 176.094 -0.081 0.000 1.026 183 V CA -0.084 62.213 62.300 -0.004 0.000 1.077 183 V CB 0.086 31.924 31.823 0.026 0.000 1.054 183 V HN 0.161 nan 8.190 nan 0.000 0.477 184 D N 4.081 124.368 120.400 -0.189 0.000 2.492 184 D HA 0.481 5.122 4.640 0.001 0.000 0.248 184 D C 0.554 176.507 176.300 -0.579 0.000 1.101 184 D CA -0.445 53.394 54.000 -0.269 0.000 0.840 184 D CB 2.254 42.931 40.800 -0.206 0.000 1.209 184 D HN 0.514 nan 8.370 nan 0.000 0.524 185 L N 2.507 123.478 121.223 -0.419 0.000 2.463 185 L HA 0.073 4.414 4.340 0.001 0.000 0.219 185 L C 2.333 179.054 176.870 -0.248 0.000 1.088 185 L CA 0.027 54.590 54.840 -0.462 0.000 0.849 185 L CB 0.122 41.999 42.059 -0.304 0.000 1.012 185 L HN 0.283 nan 8.230 nan 0.000 0.468 186 V N 2.063 121.894 119.914 -0.138 0.000 2.469 186 V HA -0.281 3.840 4.120 0.001 0.000 0.251 186 V C 2.705 178.768 176.094 -0.050 0.000 1.064 186 V CA 2.237 64.512 62.300 -0.041 0.000 1.066 186 V CB -0.408 31.399 31.823 -0.026 0.000 0.667 186 V HN 0.641 nan 8.190 nan 0.000 0.461 187 R N -1.490 118.927 120.500 -0.139 0.000 2.275 187 R HA 0.025 4.365 4.340 0.001 0.000 0.199 187 R C 0.692 177.092 176.300 0.166 0.000 0.989 187 R CA 0.409 56.492 56.100 -0.028 0.000 1.016 187 R CB -0.459 29.807 30.300 -0.057 0.000 0.918 187 R HN 0.443 nan 8.270 nan 0.000 0.473 188 F N 3.724 123.677 119.950 0.005 0.000 2.666 188 F HA 0.138 4.666 4.527 0.001 0.000 0.362 188 F C 1.122 176.910 175.800 -0.019 0.000 1.190 188 F CA -0.838 57.157 58.000 -0.008 0.000 1.328 188 F CB -0.869 38.087 39.000 -0.073 0.000 1.682 188 F HN 0.079 nan 8.300 nan 0.000 0.623 189 T N -3.338 111.331 114.554 0.192 0.000 2.924 189 T HA 0.246 4.597 4.350 0.001 0.000 0.301 189 T C 1.246 176.003 174.700 0.094 0.000 1.120 189 T CA -0.276 61.885 62.100 0.102 0.000 0.940 189 T CB 1.511 70.430 68.868 0.085 0.000 1.591 189 T HN 0.137 nan 8.240 nan 0.000 0.578 190 E N -0.278 119.966 120.200 0.073 0.000 2.162 190 E HA 0.127 4.477 4.350 0.001 0.000 0.193 190 E C 2.203 178.893 176.600 0.150 0.000 0.953 190 E CA 0.441 56.896 56.400 0.093 0.000 0.849 190 E CB -0.036 29.690 29.700 0.043 0.000 0.810 190 E HN 0.575 nan 8.360 nan 0.000 0.470 191 K N 0.872 121.340 120.400 0.114 0.000 2.097 191 K HA -0.151 4.169 4.320 0.001 0.000 0.206 191 K C 2.167 178.843 176.600 0.126 0.000 1.049 191 K CA 0.985 57.339 56.287 0.112 0.000 0.933 191 K CB -0.009 32.541 32.500 0.083 0.000 0.717 191 K HN -0.143 nan 8.250 nan 0.000 0.442 192 R N 0.884 121.464 120.500 0.134 0.000 2.073 192 R HA -0.145 4.196 4.340 0.001 0.000 0.229 192 R C 2.012 178.400 176.300 0.147 0.000 1.120 192 R CA 1.354 57.533 56.100 0.132 0.000 0.967 192 R CB -0.993 29.395 30.300 0.147 0.000 0.862 192 R HN 0.258 nan 8.270 nan 0.000 0.436 193 Y N 1.185 121.529 120.300 0.074 0.000 2.145 193 Y HA -0.111 4.439 4.550 0.001 0.000 0.286 193 Y C 1.748 177.707 175.900 0.097 0.000 1.145 193 Y CA 2.016 60.159 58.100 0.072 0.000 1.148 193 Y CB -0.022 38.470 38.460 0.054 0.000 0.981 193 Y HN 0.018 nan 8.280 nan 0.000 0.507 194 K N -0.630 119.875 120.400 0.176 0.000 2.097 194 K HA -0.164 4.157 4.320 0.001 0.000 0.206 194 K C 2.420 179.051 176.600 0.051 0.000 1.049 194 K CA 1.470 57.824 56.287 0.112 0.000 0.933 194 K CB -0.319 32.281 32.500 0.168 0.000 0.717 194 K HN 0.206 nan 8.250 nan 0.000 0.442 195 S N 1.072 116.825 115.700 0.090 0.000 2.368 195 S HA -0.054 4.417 4.470 0.001 0.000 0.224 195 S C 1.924 176.616 174.600 0.153 0.000 1.029 195 S CA 0.883 59.175 58.200 0.154 0.000 0.988 195 S CB -0.104 63.167 63.200 0.119 0.000 0.838 195 S HN 0.187 nan 8.310 nan 0.000 0.462 196 I N 1.359 121.938 120.570 0.015 0.000 2.163 196 I HA -0.148 4.023 4.170 0.001 0.000 0.240 196 I C 2.373 178.470 176.117 -0.032 0.000 1.081 196 I CA 1.302 62.590 61.300 -0.020 0.000 1.353 196 I CB -0.517 37.426 38.000 -0.095 0.000 1.054 196 I HN 0.271 nan 8.210 nan 0.000 0.407 197 V N -0.820 118.978 119.914 -0.193 0.000 2.667 197 V HA -0.207 3.913 4.120 0.001 0.000 0.252 197 V C 2.411 178.495 176.094 -0.017 0.000 1.065 197 V CA 1.702 63.909 62.300 -0.156 0.000 1.083 197 V CB -0.866 30.768 31.823 -0.315 0.000 0.692 197 V HN 0.402 nan 8.190 nan 0.000 0.468 198 K N -0.473 119.930 120.400 0.005 0.000 2.026 198 K HA -0.178 4.142 4.320 0.001 0.000 0.208 198 K C 2.052 178.660 176.600 0.014 0.000 1.048 198 K CA 2.272 58.523 56.287 -0.060 0.000 0.929 198 K CB -0.423 32.051 32.500 -0.044 0.000 0.713 198 K HN 0.563 nan 8.250 nan 0.000 0.439 199 Y N 0.595 121.003 120.300 0.179 0.000 2.397 199 Y HA 0.004 4.554 4.550 0.001 0.000 0.292 199 Y C 2.067 178.065 175.900 0.164 0.000 1.115 199 Y CA 1.273 59.537 58.100 0.273 0.000 1.208 199 Y CB 0.265 38.794 38.460 0.114 0.000 1.046 199 Y HN 0.163 nan 8.280 nan 0.000 0.552 200 K N -1.803 118.725 120.400 0.214 0.000 2.314 200 K HA 0.098 4.419 4.320 0.001 0.000 0.198 200 K C 0.994 177.711 176.600 0.194 0.000 1.045 200 K CA 1.575 57.920 56.287 0.096 0.000 0.988 200 K CB 0.067 32.587 32.500 0.032 0.000 0.783 200 K HN -0.013 nan 8.250 nan 0.000 0.484 201 T N -0.361 114.343 114.554 0.251 0.000 3.176 201 T HA 0.268 4.618 4.350 0.001 0.000 0.259 201 T C 1.797 176.645 174.700 0.246 0.000 0.978 201 T CA 0.265 62.557 62.100 0.320 0.000 1.050 201 T CB 0.165 69.192 68.868 0.265 0.000 1.136 201 T HN 0.263 nan 8.240 nan 0.000 0.465 202 A N 1.373 124.280 122.820 0.145 0.000 1.851 202 A HA -0.021 4.299 4.320 0.001 0.000 0.216 202 A C 1.848 179.456 177.584 0.039 0.000 1.195 202 A CA 1.731 53.779 52.037 0.020 0.000 0.622 202 A CB -1.137 17.700 19.000 -0.272 0.000 0.831 202 A HN 0.418 nan 8.150 nan 0.000 0.444 203 F N -0.960 119.071 119.950 0.135 0.000 2.102 203 F HA -0.176 4.351 4.527 0.001 0.000 0.298 203 F C 2.401 178.342 175.800 0.234 0.000 1.105 203 F CA 1.867 59.981 58.000 0.189 0.000 1.239 203 F CB -0.999 38.079 39.000 0.131 0.000 0.991 203 F HN 0.556 nan 8.300 nan 0.000 0.474 204 Y N -1.262 119.204 120.300 0.277 0.000 2.457 204 Y HA 0.095 4.645 4.550 0.001 0.000 0.292 204 Y C 1.830 177.766 175.900 0.059 0.000 1.125 204 Y CA 1.010 59.214 58.100 0.173 0.000 1.254 204 Y CB -0.895 37.682 38.460 0.194 0.000 1.012 204 Y HN -0.098 nan 8.280 nan 0.000 0.555 205 S N -0.813 114.559 115.700 -0.547 0.000 2.535 205 S HA 0.241 4.711 4.470 0.001 0.000 0.214 205 S C 0.467 174.441 174.600 -1.042 0.000 0.980 205 S CA 0.269 57.918 58.200 -0.919 0.000 0.907 205 S CB -0.133 62.480 63.200 -0.980 0.000 0.790 205 S HN 0.515 nan 8.310 nan 0.000 0.510 206 F N -2.118 117.730 119.950 -0.170 0.000 2.157 206 F HA 0.295 4.823 4.527 0.001 0.000 0.277 206 F C 1.478 177.283 175.800 0.008 0.000 0.904 206 F CA -0.474 57.468 58.000 -0.096 0.000 1.121 206 F CB -0.194 38.753 39.000 -0.088 0.000 1.195 206 F HN 0.055 nan 8.300 nan 0.000 0.726 207 Y N 1.315 121.691 120.300 0.128 0.000 2.293 207 Y HA -0.091 4.459 4.550 0.001 0.000 0.291 207 Y C 2.107 178.061 175.900 0.089 0.000 1.137 207 Y CA 1.098 59.266 58.100 0.114 0.000 1.202 207 Y CB -0.320 38.229 38.460 0.148 0.000 0.990 207 Y HN 0.107 nan 8.280 nan 0.000 0.537 208 L N 1.223 122.400 121.223 -0.076 0.000 1.994 208 L HA -0.028 4.313 4.340 0.001 0.000 0.208 208 L C -0.857 175.860 176.870 -0.255 0.000 1.071 208 L CA 1.978 56.689 54.840 -0.214 0.000 0.745 208 L CB -1.805 40.175 42.059 -0.132 0.000 0.892 208 L HN 0.025 nan 8.230 nan 0.000 0.431 209 P HA -0.130 nan 4.420 nan 0.000 0.215 209 P C 2.079 179.289 177.300 -0.151 0.000 1.157 209 P CA 1.334 64.342 63.100 -0.153 0.000 0.863 209 P CB -0.076 31.524 31.700 -0.167 0.000 0.787 210 I N -0.234 120.238 120.570 -0.163 0.000 2.252 210 I HA -0.164 4.006 4.170 0.001 0.000 0.245 210 I C 2.256 178.245 176.117 -0.213 0.000 1.102 210 I CA 1.493 62.693 61.300 -0.166 0.000 1.385 210 I CB -1.848 36.087 38.000 -0.108 0.000 1.064 210 I HN -0.101 nan 8.210 nan 0.000 0.414 211 A N 0.760 123.382 122.820 -0.330 0.000 1.933 211 A HA -0.117 4.203 4.320 0.001 0.000 0.218 211 A C 2.579 180.126 177.584 -0.062 0.000 1.175 211 A CA 1.883 53.730 52.037 -0.317 0.000 0.628 211 A CB -0.774 17.815 19.000 -0.685 0.000 0.814 211 A HN 0.405 nan 8.150 nan 0.000 0.444 212 A N -0.002 122.783 122.820 -0.058 0.000 1.883 212 A HA 0.079 4.399 4.320 0.001 0.000 0.217 212 A C 2.511 180.081 177.584 -0.022 0.000 1.186 212 A CA 2.338 54.396 52.037 0.036 0.000 0.624 212 A CB -1.058 17.948 19.000 0.010 0.000 0.822 212 A HN 1.108 nan 8.150 nan 0.000 0.444 213 A N -0.895 121.888 122.820 -0.062 0.000 1.930 213 A HA -0.060 4.261 4.320 0.001 0.000 0.217 213 A C 2.243 179.819 177.584 -0.013 0.000 1.175 213 A CA 1.733 53.753 52.037 -0.028 0.000 0.627 213 A CB -0.509 18.483 19.000 -0.014 0.000 0.815 213 A HN 0.548 nan 8.150 nan 0.000 0.443 214 M N -2.047 117.496 119.600 -0.095 0.000 2.067 214 M HA -0.147 4.333 4.480 0.001 0.000 0.260 214 M C 2.122 178.405 176.300 -0.029 0.000 1.069 214 M CA 1.641 56.857 55.300 -0.141 0.000 1.117 214 M CB -0.560 31.797 32.600 -0.404 0.000 1.334 214 M HN 0.492 nan 8.290 nan 0.000 0.407 215 Y N 0.131 120.477 120.300 0.077 0.000 2.274 215 Y HA -0.148 4.403 4.550 0.001 0.000 0.290 215 Y C 2.303 178.140 175.900 -0.105 0.000 1.145 215 Y CA 1.348 59.488 58.100 0.068 0.000 1.203 215 Y CB -0.653 37.841 38.460 0.057 0.000 0.984 215 Y HN 0.237 nan 8.280 nan 0.000 0.533 216 M N -1.418 118.059 119.600 -0.205 0.000 2.319 216 M HA -0.047 4.433 4.480 0.001 0.000 0.265 216 M C 1.843 178.181 176.300 0.063 0.000 1.068 216 M CA 1.273 56.213 55.300 -0.600 0.000 1.118 216 M CB -0.089 32.131 32.600 -0.633 0.000 1.395 216 M HN 0.193 nan 8.290 nan 0.000 0.435 217 A N -0.366 122.541 122.820 0.144 0.000 2.379 217 A HA 0.490 4.810 4.320 0.001 0.000 0.236 217 A C 1.577 179.244 177.584 0.138 0.000 1.272 217 A CA 0.562 52.697 52.037 0.165 0.000 0.886 217 A CB -0.703 18.348 19.000 0.084 0.000 0.962 217 A HN 0.625 nan 8.150 nan 0.000 0.504 218 G N -0.224 108.691 108.800 0.192 0.000 2.253 218 G HA2 -0.258 3.703 3.960 0.001 0.000 0.251 218 G HA3 -0.258 3.703 3.960 0.001 0.000 0.251 218 G C 0.290 175.288 174.900 0.162 0.000 0.998 218 G CA 0.223 45.438 45.100 0.192 0.000 0.621 218 G HN 0.572 nan 8.290 nan 0.000 0.524 219 I N 3.033 123.666 120.570 0.105 0.000 2.453 219 I HA 0.209 4.380 4.170 0.001 0.000 0.300 219 I C 0.848 177.038 176.117 0.123 0.000 1.159 219 I CA 0.765 62.101 61.300 0.060 0.000 1.379 219 I CB 0.275 38.248 38.000 -0.045 0.000 1.460 219 I HN 0.336 nan 8.210 nan 0.000 0.601 220 D N 3.747 124.269 120.400 0.203 0.000 2.513 220 D HA 0.079 4.720 4.640 0.001 0.000 0.222 220 D C 0.712 177.158 176.300 0.243 0.000 1.210 220 D CA -0.253 53.912 54.000 0.274 0.000 0.825 220 D CB 0.340 41.387 40.800 0.411 0.000 1.037 220 D HN 0.395 nan 8.370 nan 0.000 0.506 221 G N 1.065 109.990 108.800 0.209 0.000 2.559 221 G HA2 -0.017 3.943 3.960 0.001 0.000 0.235 221 G HA3 -0.017 3.943 3.960 0.001 0.000 0.235 221 G C 0.620 175.644 174.900 0.207 0.000 1.266 221 G CA -0.281 44.920 45.100 0.168 0.000 0.847 221 G HN 0.140 nan 8.290 nan 0.000 0.583 222 E N 0.562 120.849 120.200 0.146 0.000 2.107 222 E HA -0.093 4.258 4.350 0.001 0.000 0.191 222 E C 2.162 178.846 176.600 0.141 0.000 0.982 222 E CA 0.927 57.409 56.400 0.137 0.000 0.809 222 E CB 0.102 29.858 29.700 0.095 0.000 0.756 222 E HN 0.407 nan 8.360 nan 0.000 0.459 223 K N 0.895 121.362 120.400 0.112 0.000 2.155 223 K HA -0.090 4.230 4.320 0.001 0.000 0.203 223 K C 1.614 178.270 176.600 0.094 0.000 1.052 223 K CA 1.260 57.601 56.287 0.090 0.000 0.948 223 K CB 0.108 32.652 32.500 0.073 0.000 0.728 223 K HN 0.161 nan 8.250 nan 0.000 0.448 224 E N -0.997 119.264 120.200 0.101 0.000 2.150 224 E HA -0.160 4.191 4.350 0.001 0.000 0.193 224 E C 1.845 178.461 176.600 0.026 0.000 0.985 224 E CA 0.832 57.264 56.400 0.053 0.000 0.814 224 E CB -0.109 29.602 29.700 0.018 0.000 0.752 224 E HN 0.460 nan 8.360 nan 0.000 0.466 225 H N 0.037 119.145 119.070 0.064 0.000 2.403 225 H HA 0.081 4.637 4.556 0.001 0.000 0.298 225 H C 2.220 177.597 175.328 0.082 0.000 1.059 225 H CA 1.049 57.178 56.048 0.136 0.000 1.363 225 H CB 0.122 29.982 29.762 0.162 0.000 1.410 225 H HN 0.164 nan 8.280 nan 0.000 0.528 226 A N 1.602 124.504 122.820 0.137 0.000 1.940 226 A HA -0.204 4.116 4.320 0.001 0.000 0.219 226 A C 2.181 179.715 177.584 -0.083 0.000 1.176 226 A CA 1.684 53.723 52.037 0.004 0.000 0.631 226 A CB -0.239 18.774 19.000 0.022 0.000 0.814 226 A HN 0.385 nan 8.150 nan 0.000 0.446 227 N N 0.063 118.737 118.700 -0.043 0.000 2.207 227 N HA -0.004 4.736 4.740 0.001 0.000 0.182 227 N C 1.927 177.328 175.510 -0.182 0.000 1.020 227 N CA 1.397 54.373 53.050 -0.124 0.000 0.858 227 N CB -0.566 37.956 38.487 0.057 0.000 0.991 227 N HN 0.438 nan 8.380 nan 0.000 0.427 228 A N 1.329 124.132 122.820 -0.028 0.000 1.933 228 A HA -0.157 4.163 4.320 0.001 0.000 0.218 228 A C 2.212 179.830 177.584 0.057 0.000 1.175 228 A CA 1.575 53.658 52.037 0.077 0.000 0.628 228 A CB -0.399 18.751 19.000 0.250 0.000 0.814 228 A HN 0.272 nan 8.150 nan 0.000 0.444 229 K N -0.199 120.205 120.400 0.007 0.000 2.057 229 K HA -0.150 4.171 4.320 0.001 0.000 0.206 229 K C 2.035 178.488 176.600 -0.244 0.000 1.050 229 K CA 1.768 57.964 56.287 -0.153 0.000 0.935 229 K CB -0.158 32.052 32.500 -0.482 0.000 0.715 229 K HN 0.299 nan 8.250 nan 0.000 0.439 230 K N 0.543 120.742 120.400 -0.334 0.000 2.103 230 K HA -0.095 4.225 4.320 0.001 0.000 0.207 230 K C 1.786 178.139 176.600 -0.410 0.000 1.048 230 K CA 1.669 57.687 56.287 -0.449 0.000 0.930 230 K CB -0.077 31.940 32.500 -0.806 0.000 0.716 230 K HN 0.185 nan 8.250 nan 0.000 0.444 231 I N 0.064 120.390 120.570 -0.405 0.000 2.162 231 I HA -0.269 3.901 4.170 0.001 0.000 0.238 231 I C 1.968 177.950 176.117 -0.225 0.000 1.076 231 I CA 1.121 62.207 61.300 -0.357 0.000 1.353 231 I CB -0.249 37.429 38.000 -0.537 0.000 1.063 231 I HN 0.100 nan 8.210 nan 0.000 0.408 232 L N 0.306 121.467 121.223 -0.104 0.000 2.141 232 L HA -0.181 4.160 4.340 0.001 0.000 0.209 232 L C 2.473 179.260 176.870 -0.138 0.000 1.094 232 L CA 0.975 55.814 54.840 -0.001 0.000 0.763 232 L CB -0.416 41.780 42.059 0.228 0.000 0.908 232 L HN 0.291 nan 8.230 nan 0.000 0.437 233 L N -0.678 120.420 121.223 -0.209 0.000 2.141 233 L HA -0.146 4.195 4.340 0.001 0.000 0.209 233 L C 2.558 179.289 176.870 -0.233 0.000 1.094 233 L CA 0.963 55.624 54.840 -0.298 0.000 0.763 233 L CB -0.402 41.422 42.059 -0.391 0.000 0.908 233 L HN 0.321 nan 8.230 nan 0.000 0.437 234 E N -0.275 119.805 120.200 -0.199 0.000 2.216 234 E HA -0.130 4.221 4.350 0.001 0.000 0.192 234 E C 2.225 178.744 176.600 -0.136 0.000 0.988 234 E CA 0.898 57.226 56.400 -0.120 0.000 0.834 234 E CB 0.063 29.693 29.700 -0.116 0.000 0.772 234 E HN 0.536 nan 8.360 nan 0.000 0.479 235 M N -0.146 119.283 119.600 -0.285 0.000 2.200 235 M HA -0.051 4.429 4.480 0.001 0.000 0.265 235 M C 2.336 178.215 176.300 -0.702 0.000 1.066 235 M CA 1.343 56.379 55.300 -0.440 0.000 1.127 235 M CB -0.431 31.823 32.600 -0.577 0.000 1.379 235 M HN 0.100 nan 8.290 nan 0.000 0.420 236 G N 0.399 108.715 108.800 -0.806 0.000 2.491 236 G HA2 -0.295 3.666 3.960 0.001 0.000 0.218 236 G HA3 -0.295 3.666 3.960 0.001 0.000 0.218 236 G C 1.310 176.187 174.900 -0.039 0.000 1.180 236 G CA 1.388 46.233 45.100 -0.426 0.000 0.774 236 G HN 0.573 nan 8.290 nan 0.000 0.562 237 E N -0.534 119.661 120.200 -0.009 0.000 2.077 237 E HA -0.151 4.199 4.350 0.001 0.000 0.193 237 E C 2.127 178.840 176.600 0.188 0.000 0.989 237 E CA 0.814 57.276 56.400 0.102 0.000 0.800 237 E CB -0.303 29.477 29.700 0.133 0.000 0.746 237 E HN 0.377 nan 8.360 nan 0.000 0.452 238 F N 0.726 120.729 119.950 0.088 0.000 2.065 238 F HA -0.253 4.274 4.527 0.001 0.000 0.298 238 F C 1.986 177.874 175.800 0.146 0.000 1.112 238 F CA 2.006 60.100 58.000 0.156 0.000 1.212 238 F CB -0.656 38.401 39.000 0.095 0.000 0.975 238 F HN 0.127 nan 8.300 nan 0.000 0.476 239 F N 0.671 120.611 119.950 -0.017 0.000 2.171 239 F HA -0.202 4.326 4.527 0.001 0.000 0.300 239 F C 2.530 178.305 175.800 -0.043 0.000 1.090 239 F CA 1.666 59.651 58.000 -0.025 0.000 1.293 239 F CB -0.442 38.690 39.000 0.219 0.000 1.013 239 F HN 0.090 nan 8.300 nan 0.000 0.486 240 Q N 1.007 120.849 119.800 0.071 0.000 2.079 240 Q HA -0.152 4.188 4.340 0.001 0.000 0.200 240 Q C 2.026 177.975 176.000 -0.084 0.000 0.974 240 Q CA 2.060 57.859 55.803 -0.007 0.000 0.840 240 Q CB -0.528 28.249 28.738 0.066 0.000 0.898 240 Q HN 0.602 nan 8.270 nan 0.000 0.430 241 I N 0.123 120.624 120.570 -0.116 0.000 2.226 241 I HA -0.332 3.838 4.170 0.001 0.000 0.245 241 I C 2.391 178.272 176.117 -0.393 0.000 1.100 241 I CA 1.331 62.439 61.300 -0.320 0.000 1.374 241 I CB -0.384 37.196 38.000 -0.701 0.000 1.057 241 I HN 0.345 nan 8.210 nan 0.000 0.413 242 Q N 0.276 119.837 119.800 -0.398 0.000 2.112 242 Q HA -0.313 4.027 4.340 0.001 0.000 0.206 242 Q C 1.798 177.599 176.000 -0.331 0.000 0.987 242 Q CA 2.367 57.962 55.803 -0.347 0.000 0.858 242 Q CB -0.248 28.215 28.738 -0.458 0.000 0.905 242 Q HN 0.508 nan 8.270 nan 0.000 0.420 243 D N 0.248 120.432 120.400 -0.361 0.000 2.149 243 D HA -0.149 4.491 4.640 0.001 0.000 0.201 243 D C 1.205 177.407 176.300 -0.163 0.000 0.972 243 D CA 1.133 54.967 54.000 -0.277 0.000 0.835 243 D CB 0.076 40.699 40.800 -0.294 0.000 0.966 243 D HN 0.110 nan 8.370 nan 0.000 0.476 244 D N -0.830 119.496 120.400 -0.123 0.000 2.144 244 D HA -0.172 4.468 4.640 0.001 0.000 0.199 244 D C 1.577 177.806 176.300 -0.119 0.000 0.984 244 D CA 0.702 54.665 54.000 -0.062 0.000 0.834 244 D CB -0.459 40.375 40.800 0.057 0.000 0.955 244 D HN 0.373 nan 8.370 nan 0.000 0.465 245 Y N 1.390 121.472 120.300 -0.363 0.000 2.092 245 Y HA -0.131 4.420 4.550 0.001 0.000 0.282 245 Y C 2.224 177.978 175.900 -0.244 0.000 1.126 245 Y CA 1.353 59.192 58.100 -0.436 0.000 1.111 245 Y CB -0.489 37.253 38.460 -1.196 0.000 0.987 245 Y HN -0.137 nan 8.280 nan 0.000 0.489 246 L N 0.541 121.703 121.223 -0.101 0.000 2.189 246 L HA -0.290 4.051 4.340 0.001 0.000 0.214 246 L C 2.406 179.188 176.870 -0.147 0.000 1.097 246 L CA 1.619 56.407 54.840 -0.087 0.000 0.764 246 L CB -0.739 41.290 42.059 -0.050 0.000 0.900 246 L HN 0.471 nan 8.230 nan 0.000 0.436 247 D N 0.464 120.766 120.400 -0.163 0.000 2.116 247 D HA -0.239 4.402 4.640 0.001 0.000 0.193 247 D C 2.021 178.202 176.300 -0.199 0.000 0.998 247 D CA 1.653 55.565 54.000 -0.145 0.000 0.836 247 D CB 0.257 40.984 40.800 -0.122 0.000 0.951 247 D HN 0.264 nan 8.370 nan 0.000 0.449 248 L N -1.011 120.015 121.223 -0.329 0.000 2.408 248 L HA 0.163 4.504 4.340 0.001 0.000 0.215 248 L C 0.982 177.518 176.870 -0.556 0.000 1.081 248 L CA 0.927 55.480 54.840 -0.479 0.000 0.840 248 L CB -0.082 41.577 42.059 -0.667 0.000 1.002 248 L HN -0.106 nan 8.230 nan 0.000 0.468 249 F N -0.405 119.307 119.950 -0.397 0.000 2.661 249 F HA 0.550 5.078 4.527 0.001 0.000 0.306 249 F C 1.120 176.786 175.800 -0.223 0.000 1.094 249 F CA -0.489 57.264 58.000 -0.412 0.000 1.254 249 F CB 0.000 38.445 39.000 -0.926 0.000 1.040 249 F HN 0.030 nan 8.300 nan 0.000 0.562 250 G N -0.713 108.075 108.800 -0.020 0.000 2.454 250 G HA2 0.319 4.279 3.960 0.001 0.000 0.329 250 G HA3 0.319 4.279 3.960 0.001 0.000 0.329 250 G C -1.478 173.426 174.900 0.006 0.000 1.177 250 G CA -0.414 44.698 45.100 0.020 0.000 0.951 250 G HN -0.110 nan 8.290 nan 0.000 0.485 251 D N 1.012 121.424 120.400 0.019 0.000 2.339 251 D HA 0.254 4.894 4.640 0.001 0.000 0.256 251 D C -1.332 174.970 176.300 0.003 0.000 1.214 251 D CA -2.096 51.910 54.000 0.012 0.000 0.877 251 D CB 1.924 42.735 40.800 0.018 0.000 1.111 251 D HN -0.068 nan 8.370 nan 0.000 0.478 252 P HA -0.126 nan 4.420 nan 0.000 0.219 252 P C 1.128 178.430 177.300 0.004 0.000 1.146 252 P CA 0.993 64.090 63.100 -0.004 0.000 0.808 252 P CB 0.119 31.815 31.700 -0.008 0.000 0.779 253 S N -2.164 113.540 115.700 0.006 0.000 2.522 253 S HA -0.015 4.456 4.470 0.001 0.000 0.227 253 S C 1.568 176.175 174.600 0.010 0.000 0.986 253 S CA 0.728 58.933 58.200 0.009 0.000 0.929 253 S CB -1.027 62.179 63.200 0.010 0.000 0.769 253 S HN 0.002 nan 8.310 nan 0.000 0.529 254 V N 1.735 121.655 119.914 0.010 0.000 3.307 254 V HA 0.035 4.156 4.120 0.001 0.000 0.244 254 V C 2.805 178.904 176.094 0.009 0.000 1.196 254 V CA 1.187 63.495 62.300 0.012 0.000 1.132 254 V CB -0.412 31.420 31.823 0.016 0.000 0.875 254 V HN 0.736 nan 8.190 nan 0.000 0.468 255 T N -1.587 112.970 114.554 0.005 0.000 2.995 255 T HA 0.131 4.482 4.350 0.001 0.000 0.269 255 T C 1.748 176.450 174.700 0.004 0.000 1.091 255 T CA 1.519 63.618 62.100 -0.001 0.000 1.128 255 T CB 0.155 69.016 68.868 -0.011 0.000 0.891 255 T HN 1.074 nan 8.240 nan 0.000 0.492 256 G N 1.858 110.663 108.800 0.007 0.000 2.176 256 G HA2 -0.234 3.727 3.960 0.001 0.000 0.253 256 G HA3 -0.234 3.727 3.960 0.001 0.000 0.253 256 G C -0.041 174.873 174.900 0.022 0.000 0.979 256 G CA 0.382 45.490 45.100 0.013 0.000 0.641 256 G HN 1.016 nan 8.290 nan 0.000 0.530 257 K N -0.326 120.084 120.400 0.017 0.000 2.523 257 K HA 0.709 5.030 4.320 0.001 0.000 0.257 257 K C -0.669 175.936 176.600 0.008 0.000 0.932 257 K CA -1.319 54.983 56.287 0.024 0.000 0.812 257 K CB 1.916 34.435 32.500 0.032 0.000 1.326 257 K HN 0.125 nan 8.250 nan 0.000 0.433 258 I N 2.352 122.929 120.570 0.012 0.000 2.396 258 I HA 0.161 4.331 4.170 0.001 0.000 0.289 258 I C 0.957 177.065 176.117 -0.015 0.000 1.056 258 I CA -0.169 61.128 61.300 -0.005 0.000 1.365 258 I CB 1.134 39.134 38.000 -0.000 0.000 1.407 258 I HN 0.822 nan 8.210 nan 0.000 0.509 259 G N 3.227 112.002 108.800 -0.041 0.000 2.544 259 G HA2 0.355 4.315 3.960 0.001 0.000 0.242 259 G HA3 0.355 4.315 3.960 0.001 0.000 0.242 259 G C 0.604 175.469 174.900 -0.058 0.000 1.247 259 G CA 0.139 45.204 45.100 -0.058 0.000 0.840 259 G HN 0.750 nan 8.290 nan 0.000 0.578 260 T N -2.682 111.836 114.554 -0.059 0.000 3.253 260 T HA 0.129 4.480 4.350 0.001 0.000 0.299 260 T C 0.760 175.410 174.700 -0.083 0.000 0.927 260 T CA 0.211 62.274 62.100 -0.061 0.000 0.926 260 T CB 0.410 69.260 68.868 -0.030 0.000 1.183 260 T HN 0.280 nan 8.240 nan 0.000 0.557 261 D N 2.085 122.435 120.400 -0.083 0.000 2.097 261 D HA 0.033 4.673 4.640 0.001 0.000 0.195 261 D C 1.881 178.087 176.300 -0.158 0.000 0.989 261 D CA 1.098 55.052 54.000 -0.077 0.000 0.827 261 D CB -0.054 40.723 40.800 -0.038 0.000 0.966 261 D HN 0.460 nan 8.370 nan 0.000 0.456 262 I N 0.599 121.040 120.570 -0.214 0.000 2.252 262 I HA -0.282 3.888 4.170 0.001 0.000 0.245 262 I C 2.292 178.070 176.117 -0.565 0.000 1.102 262 I CA 0.996 62.000 61.300 -0.492 0.000 1.385 262 I CB -0.124 37.700 38.000 -0.294 0.000 1.064 262 I HN -0.096 nan 8.210 nan 0.000 0.414 263 Q N 0.587 120.208 119.800 -0.298 0.000 2.084 263 Q HA -0.205 4.136 4.340 0.001 0.000 0.202 263 Q C 1.463 177.356 176.000 -0.178 0.000 0.978 263 Q CA 1.424 57.100 55.803 -0.212 0.000 0.844 263 Q CB -0.244 28.417 28.738 -0.128 0.000 0.898 263 Q HN 0.382 nan 8.270 nan 0.000 0.426 264 D N -0.516 119.796 120.400 -0.147 0.000 2.349 264 D HA -0.016 4.624 4.640 0.001 0.000 0.224 264 D C -0.183 176.091 176.300 -0.043 0.000 1.029 264 D CA 0.232 54.187 54.000 -0.075 0.000 0.879 264 D CB -0.169 40.604 40.800 -0.044 0.000 0.906 264 D HN 0.202 nan 8.370 nan 0.000 0.528 265 N N 0.689 119.311 118.700 -0.130 0.000 2.754 265 N HA -0.177 4.563 4.740 0.001 0.000 0.248 265 N C -0.971 174.736 175.510 0.328 0.000 1.093 265 N CA 0.392 53.489 53.050 0.078 0.000 0.699 265 N CB -0.661 37.922 38.487 0.159 0.000 1.016 265 N HN -0.048 nan 8.380 nan 0.000 0.552 266 K N 0.273 120.743 120.400 0.116 0.000 2.350 266 K HA 0.149 4.469 4.320 0.001 0.000 0.279 266 K C 0.441 176.884 176.600 -0.262 0.000 1.027 266 K CA -0.345 55.961 56.287 0.032 0.000 0.969 266 K CB 0.703 33.202 32.500 -0.003 0.000 0.954 266 K HN 0.340 nan 8.250 nan 0.000 0.474 267 C N 3.890 122.947 119.300 -0.406 0.000 3.461 267 C HA 0.035 4.495 4.460 0.001 0.000 0.525 267 C C 1.091 175.959 174.990 -0.202 0.000 1.028 267 C CA 0.012 58.598 59.018 -0.719 0.000 1.068 267 C CB -2.155 25.488 27.740 -0.162 0.000 1.402 267 C HN 0.642 nan 8.230 nan 0.000 0.612 268 S N 1.936 117.506 115.700 -0.217 0.000 2.603 268 S HA 0.143 4.614 4.470 0.001 0.000 0.268 268 S C 0.717 175.240 174.600 -0.129 0.000 1.317 268 S CA -0.446 57.745 58.200 -0.015 0.000 1.012 268 S CB 0.392 63.586 63.200 -0.009 0.000 0.926 268 S HN 0.866 nan 8.310 nan 0.000 0.539 269 W N 4.111 125.202 121.300 -0.348 0.000 2.333 269 W HA -0.144 4.516 4.660 0.001 0.000 0.316 269 W C 1.661 177.894 176.519 -0.477 0.000 1.215 269 W CA 1.737 58.659 57.345 -0.705 0.000 1.278 269 W CB -0.585 28.527 29.460 -0.580 0.000 1.154 269 W HN 0.736 nan 8.180 nan 0.000 0.486 270 L N -0.339 120.768 121.223 -0.194 0.000 1.971 270 L HA -0.285 4.055 4.340 0.001 0.000 0.215 270 L C 2.382 178.877 176.870 -0.625 0.000 1.072 270 L CA 1.723 56.264 54.840 -0.498 0.000 0.758 270 L CB -2.091 39.582 42.059 -0.644 0.000 0.889 270 L HN -0.050 nan 8.230 nan 0.000 0.433 271 V N -0.128 119.540 119.914 -0.410 0.000 2.688 271 V HA -0.187 3.934 4.120 0.001 0.000 0.256 271 V C 2.241 178.157 176.094 -0.297 0.000 1.084 271 V CA 1.491 63.631 62.300 -0.267 0.000 1.103 271 V CB 0.089 31.692 31.823 -0.367 0.000 0.688 271 V HN 0.273 nan 8.190 nan 0.000 0.480 272 V N -0.805 118.862 119.914 -0.411 0.000 2.446 272 V HA -0.094 4.027 4.120 0.001 0.000 0.244 272 V C 2.444 178.285 176.094 -0.422 0.000 1.039 272 V CA 1.432 63.516 62.300 -0.360 0.000 1.045 272 V CB -0.534 31.025 31.823 -0.440 0.000 0.681 272 V HN 0.456 nan 8.190 nan 0.000 0.459 273 Q N -0.861 118.541 119.800 -0.664 0.000 2.297 273 Q HA -0.127 4.213 4.340 0.001 0.000 0.204 273 Q C 2.310 178.098 176.000 -0.353 0.000 0.962 273 Q CA 1.465 56.892 55.803 -0.627 0.000 0.879 273 Q CB -0.813 27.320 28.738 -1.010 0.000 0.947 273 Q HN 0.702 nan 8.270 nan 0.000 0.462 274 C N -0.034 119.087 119.300 -0.299 0.000 2.467 274 C HA 0.045 4.505 4.460 0.001 0.000 0.279 274 C C 2.550 177.510 174.990 -0.051 0.000 1.347 274 C CA 0.088 59.040 59.018 -0.110 0.000 1.748 274 C CB -0.903 26.861 27.740 0.040 0.000 1.977 274 C HN 0.427 nan 8.230 nan 0.000 0.501 275 L N 0.306 121.484 121.223 -0.075 0.000 2.217 275 L HA -0.120 4.220 4.340 0.001 0.000 0.211 275 L C 2.757 179.629 176.870 0.004 0.000 1.107 275 L CA 1.273 56.112 54.840 -0.000 0.000 0.783 275 L CB -0.635 41.430 42.059 0.011 0.000 0.919 275 L HN 0.448 nan 8.230 nan 0.000 0.442 276 Q N -0.050 119.713 119.800 -0.061 0.000 2.245 276 Q HA -0.069 4.271 4.340 0.001 0.000 0.201 276 Q C 1.488 177.469 176.000 -0.033 0.000 0.955 276 Q CA 0.848 56.618 55.803 -0.055 0.000 0.870 276 Q CB 0.194 28.869 28.738 -0.104 0.000 0.945 276 Q HN 0.478 nan 8.270 nan 0.000 0.461 277 R N 0.072 120.552 120.500 -0.033 0.000 2.466 277 R HA 0.309 4.649 4.340 0.001 0.000 0.279 277 R C -0.200 176.112 176.300 0.020 0.000 0.976 277 R CA -0.230 55.865 56.100 -0.010 0.000 1.081 277 R CB 0.743 31.034 30.300 -0.016 0.000 1.215 277 R HN -0.050 nan 8.270 nan 0.000 0.546 278 A N 2.029 124.872 122.820 0.039 0.000 2.350 278 A HA 0.170 4.490 4.320 0.001 0.000 0.293 278 A C 0.713 178.338 177.584 0.068 0.000 1.231 278 A CA -0.352 51.732 52.037 0.077 0.000 0.883 278 A CB -0.006 19.083 19.000 0.148 0.000 1.133 278 A HN 0.312 nan 8.150 nan 0.000 0.533 279 T N 1.370 115.957 114.554 0.055 0.000 2.855 279 T HA 0.253 4.603 4.350 0.001 0.000 0.314 279 T C -1.655 173.078 174.700 0.056 0.000 1.077 279 T CA -0.864 61.260 62.100 0.039 0.000 1.095 279 T CB 0.407 69.295 68.868 0.033 0.000 0.987 279 T HN 0.321 nan 8.240 nan 0.000 0.546 280 P HA -0.116 nan 4.420 nan 0.000 0.216 280 P C 1.644 178.983 177.300 0.066 0.000 1.150 280 P CA 1.030 64.141 63.100 0.018 0.000 0.837 280 P CB 0.044 31.731 31.700 -0.022 0.000 0.786 281 E N 0.332 120.564 120.200 0.053 0.000 2.047 281 E HA -0.214 4.136 4.350 0.001 0.000 0.191 281 E C 1.985 178.629 176.600 0.074 0.000 0.987 281 E CA 1.182 57.615 56.400 0.055 0.000 0.799 281 E CB -1.038 28.683 29.700 0.034 0.000 0.752 281 E HN 0.403 nan 8.360 nan 0.000 0.449 282 Q N 0.241 120.085 119.800 0.074 0.000 2.084 282 Q HA -0.184 4.156 4.340 0.001 0.000 0.202 282 Q C 2.078 178.129 176.000 0.084 0.000 0.978 282 Q CA 1.666 57.508 55.803 0.064 0.000 0.844 282 Q CB -0.477 28.297 28.738 0.060 0.000 0.898 282 Q HN 0.379 nan 8.270 nan 0.000 0.426 283 Y N 1.436 121.732 120.300 -0.006 0.000 2.151 283 Y HA -0.371 4.179 4.550 0.001 0.000 0.284 283 Y C 2.464 178.357 175.900 -0.012 0.000 1.166 283 Y CA 2.027 60.120 58.100 -0.012 0.000 1.163 283 Y CB 0.038 38.488 38.460 -0.017 0.000 0.974 283 Y HN 0.091 nan 8.280 nan 0.000 0.511 284 Q N 0.609 120.556 119.800 0.245 0.000 2.167 284 Q HA -0.121 4.219 4.340 0.001 0.000 0.202 284 Q C 1.939 177.950 176.000 0.020 0.000 0.970 284 Q CA 1.972 57.865 55.803 0.151 0.000 0.855 284 Q CB -0.422 28.395 28.738 0.131 0.000 0.911 284 Q HN 0.718 nan 8.270 nan 0.000 0.438 285 I N -0.393 120.181 120.570 0.006 0.000 2.394 285 I HA -0.215 3.955 4.170 0.001 0.000 0.251 285 I C 1.818 177.900 176.117 -0.057 0.000 1.136 285 I CA 0.450 61.737 61.300 -0.020 0.000 1.425 285 I CB -0.183 37.808 38.000 -0.015 0.000 1.079 285 I HN 0.261 nan 8.210 nan 0.000 0.425 286 L N 1.113 122.271 121.223 -0.108 0.000 2.072 286 L HA -0.151 4.189 4.340 0.001 0.000 0.205 286 L C 2.408 179.189 176.870 -0.147 0.000 1.079 286 L CA 1.798 56.550 54.840 -0.146 0.000 0.752 286 L CB -0.657 41.257 42.059 -0.242 0.000 0.906 286 L HN 0.068 nan 8.230 nan 0.000 0.436 287 K N -0.864 119.392 120.400 -0.240 0.000 2.280 287 K HA -0.152 4.169 4.320 0.001 0.000 0.202 287 K C 1.284 177.853 176.600 -0.052 0.000 1.047 287 K CA 1.173 57.354 56.287 -0.177 0.000 0.942 287 K CB 0.167 32.574 32.500 -0.154 0.000 0.739 287 K HN 0.337 nan 8.250 nan 0.000 0.457 288 E N -0.188 119.991 120.200 -0.034 0.000 2.452 288 E HA 0.009 4.360 4.350 0.001 0.000 0.197 288 E C 0.430 177.025 176.600 -0.008 0.000 1.022 288 E CA 0.469 56.862 56.400 -0.013 0.000 0.890 288 E CB 0.456 30.149 29.700 -0.010 0.000 0.918 288 E HN 0.382 nan 8.360 nan 0.000 0.496 289 N N -1.140 117.560 118.700 0.001 0.000 2.266 289 N HA -0.001 4.740 4.740 0.001 0.000 0.217 289 N C -0.202 175.319 175.510 0.017 0.000 1.211 289 N CA -0.201 52.845 53.050 -0.007 0.000 0.881 289 N CB 0.356 38.824 38.487 -0.032 0.000 1.153 289 N HN -0.017 nan 8.380 nan 0.000 0.489 290 Y N 1.505 121.764 120.300 -0.069 0.000 2.497 290 Y HA 0.348 4.898 4.550 0.001 0.000 0.334 290 Y C 1.512 177.407 175.900 -0.009 0.000 1.199 290 Y CA 0.959 59.038 58.100 -0.035 0.000 1.425 290 Y CB 0.460 38.923 38.460 0.005 0.000 1.291 290 Y HN 0.325 nan 8.280 nan 0.000 0.562 291 G N 3.807 112.356 108.800 -0.417 0.000 2.198 291 G HA2 -0.230 3.730 3.960 0.001 0.000 0.257 291 G HA3 -0.230 3.730 3.960 0.001 0.000 0.257 291 G C -0.409 174.418 174.900 -0.122 0.000 1.042 291 G CA 0.166 45.130 45.100 -0.227 0.000 0.791 291 G HN 0.622 nan 8.290 nan 0.000 0.502 292 Q N -1.252 118.468 119.800 -0.135 0.000 2.413 292 Q HA 0.481 4.821 4.340 0.001 0.000 0.276 292 Q C 1.076 177.021 176.000 -0.093 0.000 1.099 292 Q CA -0.499 55.253 55.803 -0.086 0.000 0.814 292 Q CB 1.494 30.197 28.738 -0.059 0.000 1.379 292 Q HN 0.356 nan 8.270 nan 0.000 0.436 293 K N -0.106 120.254 120.400 -0.067 0.000 2.365 293 K HA 0.050 4.371 4.320 0.001 0.000 0.197 293 K C -0.405 176.161 176.600 -0.057 0.000 1.042 293 K CA 0.542 56.792 56.287 -0.062 0.000 0.987 293 K CB 0.281 32.755 32.500 -0.043 0.000 0.779 293 K HN 0.395 nan 8.250 nan 0.000 0.484 294 E N 1.505 121.673 120.200 -0.053 0.000 2.498 294 E HA -0.004 4.346 4.350 0.001 0.000 0.252 294 E C 0.799 177.366 176.600 -0.055 0.000 1.025 294 E CA 0.293 56.665 56.400 -0.047 0.000 0.938 294 E CB 1.087 30.763 29.700 -0.041 0.000 0.947 294 E HN 0.359 nan 8.360 nan 0.000 0.478 295 A N 4.773 127.563 122.820 -0.049 0.000 1.892 295 A HA -0.338 3.982 4.320 0.001 0.000 0.218 295 A C 1.827 179.378 177.584 -0.054 0.000 1.188 295 A CA 2.097 54.102 52.037 -0.053 0.000 0.631 295 A CB -0.601 18.374 19.000 -0.042 0.000 0.822 295 A HN 0.805 nan 8.150 nan 0.000 0.447 296 E N 0.343 120.517 120.200 -0.044 0.000 2.086 296 E HA -0.281 4.070 4.350 0.001 0.000 0.200 296 E C 1.820 178.390 176.600 -0.050 0.000 1.012 296 E CA 1.754 58.130 56.400 -0.041 0.000 0.812 296 E CB -0.377 29.304 29.700 -0.032 0.000 0.743 296 E HN 0.656 nan 8.360 nan 0.000 0.453 297 K N 0.573 120.940 120.400 -0.055 0.000 2.167 297 K HA 0.017 4.337 4.320 0.001 0.000 0.203 297 K C 2.217 178.766 176.600 -0.085 0.000 1.052 297 K CA 0.884 57.135 56.287 -0.061 0.000 0.956 297 K CB 0.130 32.598 32.500 -0.054 0.000 0.735 297 K HN -0.001 nan 8.250 nan 0.000 0.451 298 V N 1.563 121.419 119.914 -0.097 0.000 2.307 298 V HA -0.233 3.888 4.120 0.001 0.000 0.245 298 V C 2.340 178.349 176.094 -0.141 0.000 1.045 298 V CA 2.113 64.335 62.300 -0.129 0.000 1.024 298 V CB -0.566 31.182 31.823 -0.126 0.000 0.651 298 V HN 0.335 nan 8.190 nan 0.000 0.449 299 A N 0.223 122.978 122.820 -0.108 0.000 1.972 299 A HA -0.231 4.089 4.320 0.001 0.000 0.219 299 A C 2.265 179.786 177.584 -0.104 0.000 1.169 299 A CA 1.883 53.860 52.037 -0.099 0.000 0.635 299 A CB -0.523 18.438 19.000 -0.064 0.000 0.810 299 A HN 0.431 nan 8.150 nan 0.000 0.446 300 R N 0.333 120.775 120.500 -0.096 0.000 2.091 300 R HA -0.102 4.239 4.340 0.001 0.000 0.238 300 R C 1.767 177.979 176.300 -0.146 0.000 1.136 300 R CA 2.204 58.249 56.100 -0.090 0.000 0.959 300 R CB -1.372 28.886 30.300 -0.070 0.000 0.856 300 R HN 0.281 nan 8.270 nan 0.000 0.437 301 V N 1.188 120.976 119.914 -0.209 0.000 2.261 301 V HA -0.225 3.895 4.120 0.001 0.000 0.246 301 V C 2.471 178.184 176.094 -0.636 0.000 1.047 301 V CA 2.235 64.296 62.300 -0.399 0.000 1.015 301 V CB -0.599 31.015 31.823 -0.348 0.000 0.642 301 V HN 0.411 nan 8.190 nan 0.000 0.446 302 K N 0.149 120.294 120.400 -0.425 0.000 2.113 302 K HA -0.232 4.088 4.320 0.001 0.000 0.208 302 K C 2.152 178.716 176.600 -0.060 0.000 1.047 302 K CA 1.655 57.782 56.287 -0.267 0.000 0.928 302 K CB -0.309 32.097 32.500 -0.156 0.000 0.716 302 K HN 0.452 nan 8.250 nan 0.000 0.446 303 A N 1.140 123.915 122.820 -0.076 0.000 1.877 303 A HA -0.149 4.171 4.320 0.001 0.000 0.216 303 A C 1.990 179.595 177.584 0.034 0.000 1.186 303 A CA 1.298 53.337 52.037 0.004 0.000 0.620 303 A CB -0.593 18.396 19.000 -0.019 0.000 0.822 303 A HN 0.382 nan 8.150 nan 0.000 0.443 304 L N -1.490 119.718 121.223 -0.025 0.000 2.275 304 L HA -0.080 4.261 4.340 0.001 0.000 0.215 304 L C 2.073 179.054 176.870 0.184 0.000 1.119 304 L CA 1.523 56.384 54.840 0.035 0.000 0.790 304 L CB -0.792 41.255 42.059 -0.019 0.000 0.919 304 L HN 0.445 nan 8.230 nan 0.000 0.443 305 Y N 0.365 120.709 120.300 0.073 0.000 2.163 305 Y HA -0.125 4.425 4.550 0.001 0.000 0.288 305 Y C 2.585 178.583 175.900 0.164 0.000 1.136 305 Y CA 1.337 59.514 58.100 0.129 0.000 1.147 305 Y CB -0.777 37.798 38.460 0.191 0.000 0.987 305 Y HN 0.359 nan 8.280 nan 0.000 0.509 306 E N -0.135 120.272 120.200 0.345 0.000 2.208 306 E HA -0.177 4.173 4.350 0.001 0.000 0.193 306 E C 2.023 178.702 176.600 0.131 0.000 0.988 306 E CA 0.746 57.274 56.400 0.214 0.000 0.828 306 E CB -0.025 29.790 29.700 0.191 0.000 0.763 306 E HN 0.516 nan 8.360 nan 0.000 0.478 307 E N 0.715 120.988 120.200 0.121 0.000 2.208 307 E HA -0.127 4.224 4.350 0.001 0.000 0.193 307 E C 1.264 177.912 176.600 0.080 0.000 0.988 307 E CA 0.563 57.013 56.400 0.082 0.000 0.828 307 E CB 0.193 29.932 29.700 0.065 0.000 0.763 307 E HN 0.230 nan 8.360 nan 0.000 0.478 308 L N 1.302 122.588 121.223 0.105 0.000 2.728 308 L HA 0.087 4.427 4.340 0.001 0.000 0.235 308 L C -0.259 176.659 176.870 0.079 0.000 1.197 308 L CA -0.220 54.669 54.840 0.082 0.000 0.992 308 L CB 0.137 42.246 42.059 0.083 0.000 1.263 308 L HN 0.041 nan 8.230 nan 0.000 0.484 309 D N 0.523 120.973 120.400 0.084 0.000 2.733 309 D HA -0.243 4.397 4.640 0.001 0.000 0.232 309 D C 1.404 177.754 176.300 0.084 0.000 1.161 309 D CA 0.651 54.692 54.000 0.068 0.000 0.653 309 D CB -0.729 40.101 40.800 0.049 0.000 1.052 309 D HN 0.403 nan 8.370 nan 0.000 0.424 310 L N -0.804 120.487 121.223 0.113 0.000 2.079 310 L HA -0.154 4.187 4.340 0.001 0.000 0.210 310 L C -0.517 176.487 176.870 0.222 0.000 1.081 310 L CA 1.355 56.283 54.840 0.146 0.000 0.752 310 L CB -1.389 40.741 42.059 0.120 0.000 0.896 310 L HN 0.111 nan 8.230 nan 0.000 0.433 311 P HA -0.121 nan 4.420 nan 0.000 0.231 311 P C 1.029 178.393 177.300 0.106 0.000 1.158 311 P CA 1.277 64.431 63.100 0.090 0.000 0.763 311 P CB 0.086 31.621 31.700 -0.274 0.000 0.805 312 A N -1.145 121.730 122.820 0.091 0.000 1.942 312 A HA 0.005 4.325 4.320 0.001 0.000 0.209 312 A C 2.104 179.747 177.584 0.099 0.000 1.214 312 A CA 0.625 52.700 52.037 0.062 0.000 0.686 312 A CB -1.122 17.903 19.000 0.042 0.000 0.871 312 A HN -0.031 nan 8.150 nan 0.000 0.460 313 V N -0.520 119.492 119.914 0.163 0.000 2.469 313 V HA -0.245 3.876 4.120 0.001 0.000 0.251 313 V C 2.266 178.582 176.094 0.371 0.000 1.064 313 V CA 2.162 64.600 62.300 0.231 0.000 1.066 313 V CB -0.982 30.969 31.823 0.213 0.000 0.667 313 V HN 0.644 nan 8.190 nan 0.000 0.461 314 F N 0.270 120.347 119.950 0.212 0.000 2.206 314 F HA -0.062 4.466 4.527 0.001 0.000 0.298 314 F C 1.949 177.675 175.800 -0.122 0.000 1.090 314 F CA 1.391 59.397 58.000 0.010 0.000 1.323 314 F CB -0.221 38.630 39.000 -0.248 0.000 1.028 314 F HN 0.034 nan 8.300 nan 0.000 0.492 315 L N -0.183 120.856 121.223 -0.306 0.000 2.093 315 L HA -0.175 4.165 4.340 0.001 0.000 0.208 315 L C 2.449 179.179 176.870 -0.233 0.000 1.085 315 L CA 1.318 55.924 54.840 -0.390 0.000 0.755 315 L CB -0.688 41.254 42.059 -0.194 0.000 0.904 315 L HN 0.204 nan 8.230 nan 0.000 0.435 316 Q N -0.444 119.309 119.800 -0.078 0.000 2.083 316 Q HA -0.225 4.115 4.340 0.001 0.000 0.198 316 Q C 2.036 178.036 176.000 0.001 0.000 0.969 316 Q CA 1.601 57.395 55.803 -0.015 0.000 0.838 316 Q CB -0.443 28.323 28.738 0.045 0.000 0.900 316 Q HN 0.485 nan 8.270 nan 0.000 0.436 317 Y N 0.956 121.231 120.300 -0.041 0.000 2.128 317 Y HA -0.254 4.296 4.550 0.001 0.000 0.284 317 Y C 2.171 178.033 175.900 -0.063 0.000 1.154 317 Y CA 2.348 60.445 58.100 -0.005 0.000 1.149 317 Y CB -0.206 38.282 38.460 0.048 0.000 0.976 317 Y HN 0.338 nan 8.280 nan 0.000 0.505 318 E N 0.117 120.163 120.200 -0.256 0.000 2.086 318 E HA -0.294 4.056 4.350 0.001 0.000 0.200 318 E C 1.971 178.555 176.600 -0.026 0.000 1.012 318 E CA 2.138 58.434 56.400 -0.174 0.000 0.812 318 E CB -0.190 29.189 29.700 -0.534 0.000 0.743 318 E HN 0.708 nan 8.360 nan 0.000 0.453 319 E N 0.131 120.297 120.200 -0.057 0.000 2.015 319 E HA -0.186 4.165 4.350 0.001 0.000 0.191 319 E C 2.030 178.609 176.600 -0.036 0.000 0.991 319 E CA 1.262 57.677 56.400 0.025 0.000 0.802 319 E CB -0.123 29.579 29.700 0.003 0.000 0.759 319 E HN 0.339 nan 8.360 nan 0.000 0.447 320 D N 0.372 120.713 120.400 -0.099 0.000 2.133 320 D HA -0.168 4.472 4.640 0.001 0.000 0.195 320 D C 2.027 178.223 176.300 -0.173 0.000 0.997 320 D CA 1.092 55.023 54.000 -0.116 0.000 0.840 320 D CB -0.417 40.321 40.800 -0.103 0.000 0.947 320 D HN -0.006 nan 8.370 nan 0.000 0.452 321 S N -0.809 114.684 115.700 -0.346 0.000 2.345 321 S HA -0.198 4.273 4.470 0.001 0.000 0.220 321 S C 2.000 176.478 174.600 -0.204 0.000 1.031 321 S CA 0.600 58.584 58.200 -0.359 0.000 0.996 321 S CB -0.496 62.303 63.200 -0.669 0.000 0.882 321 S HN 0.238 nan 8.310 nan 0.000 0.445 322 Y N 2.151 122.241 120.300 -0.352 0.000 2.193 322 Y HA -0.112 4.439 4.550 0.001 0.000 0.285 322 Y C 2.711 178.442 175.900 -0.281 0.000 1.166 322 Y CA 1.756 59.619 58.100 -0.396 0.000 1.181 322 Y CB -0.719 37.565 38.460 -0.294 0.000 0.976 322 Y HN 0.271 nan 8.280 nan 0.000 0.520 323 S N -1.504 114.110 115.700 -0.143 0.000 2.383 323 S HA -0.205 4.265 4.470 0.001 0.000 0.227 323 S C 1.741 176.257 174.600 -0.140 0.000 1.026 323 S CA 1.265 59.367 58.200 -0.163 0.000 0.981 323 S CB -0.484 62.669 63.200 -0.078 0.000 0.818 323 S HN 0.661 nan 8.310 nan 0.000 0.472 324 H N 1.878 120.829 119.070 -0.199 0.000 2.357 324 H HA 0.052 4.609 4.556 0.001 0.000 0.301 324 H C 1.878 177.088 175.328 -0.196 0.000 1.082 324 H CA 1.428 57.377 56.048 -0.163 0.000 1.342 324 H CB -0.351 29.336 29.762 -0.126 0.000 1.389 324 H HN 0.216 nan 8.280 nan 0.000 0.511 325 I N 0.003 120.380 120.570 -0.321 0.000 2.118 325 I HA -0.306 3.864 4.170 0.001 0.000 0.241 325 I C 2.212 178.085 176.117 -0.407 0.000 1.070 325 I CA 1.206 62.263 61.300 -0.405 0.000 1.327 325 I CB -1.004 36.727 38.000 -0.448 0.000 1.034 325 I HN 0.349 nan 8.210 nan 0.000 0.405 326 M N 0.785 120.120 119.600 -0.442 0.000 2.088 326 M HA -0.218 4.262 4.480 0.001 0.000 0.256 326 M C 2.587 178.727 176.300 -0.267 0.000 1.071 326 M CA 2.235 57.313 55.300 -0.369 0.000 1.097 326 M CB -1.672 30.705 32.600 -0.372 0.000 1.315 326 M HN 0.322 nan 8.290 nan 0.000 0.406 327 A N 0.008 122.684 122.820 -0.240 0.000 1.917 327 A HA -0.180 4.141 4.320 0.001 0.000 0.219 327 A C 2.169 179.625 177.584 -0.214 0.000 1.182 327 A CA 1.624 53.547 52.037 -0.191 0.000 0.633 327 A CB -0.811 18.111 19.000 -0.131 0.000 0.819 327 A HN 0.394 nan 8.150 nan 0.000 0.448 328 L N -0.431 120.623 121.223 -0.281 0.000 2.156 328 L HA -0.026 4.315 4.340 0.001 0.000 0.208 328 L C 2.333 179.102 176.870 -0.168 0.000 1.095 328 L CA 1.200 55.934 54.840 -0.176 0.000 0.770 328 L CB -0.658 41.237 42.059 -0.273 0.000 0.914 328 L HN 0.399 nan 8.230 nan 0.000 0.439 329 I N -0.906 119.512 120.570 -0.254 0.000 2.394 329 I HA -0.266 3.904 4.170 0.001 0.000 0.251 329 I C 2.422 178.434 176.117 -0.176 0.000 1.136 329 I CA 1.097 62.240 61.300 -0.262 0.000 1.425 329 I CB -0.186 37.695 38.000 -0.197 0.000 1.079 329 I HN 0.385 nan 8.210 nan 0.000 0.425 330 E N 0.543 120.645 120.200 -0.164 0.000 2.208 330 E HA -0.249 4.101 4.350 0.001 0.000 0.193 330 E C 2.136 178.637 176.600 -0.166 0.000 0.988 330 E CA 0.754 57.070 56.400 -0.140 0.000 0.828 330 E CB 0.176 29.797 29.700 -0.132 0.000 0.763 330 E HN 0.500 nan 8.360 nan 0.000 0.478 331 Q N -1.064 118.607 119.800 -0.215 0.000 2.165 331 Q HA -0.088 4.252 4.340 0.001 0.000 0.197 331 Q C 0.764 176.507 176.000 -0.428 0.000 0.952 331 Q CA 0.936 56.515 55.803 -0.372 0.000 0.848 331 Q CB 0.253 28.666 28.738 -0.542 0.000 0.931 331 Q HN 0.339 nan 8.270 nan 0.000 0.470 332 Y N -1.520 118.659 120.300 -0.202 0.000 2.453 332 Y HA 0.395 4.946 4.550 0.001 0.000 0.247 332 Y C 1.798 177.564 175.900 -0.223 0.000 1.124 332 Y CA 0.096 58.073 58.100 -0.205 0.000 1.243 332 Y CB 0.526 38.839 38.460 -0.245 0.000 1.213 332 Y HN 0.204 nan 8.280 nan 0.000 0.523 333 A N 1.267 124.022 122.820 -0.109 0.000 1.877 333 A HA 0.058 4.378 4.320 0.001 0.000 0.216 333 A C 1.645 179.286 177.584 0.094 0.000 1.186 333 A CA 1.036 53.037 52.037 -0.060 0.000 0.620 333 A CB -1.025 17.995 19.000 0.034 0.000 0.822 333 A HN 0.254 nan 8.150 nan 0.000 0.443 334 A N 0.206 123.048 122.820 0.038 0.000 2.445 334 A HA 0.437 4.757 4.320 0.001 0.000 0.242 334 A C -0.819 176.788 177.584 0.039 0.000 1.075 334 A CA -0.460 51.599 52.037 0.036 0.000 0.777 334 A CB -0.137 18.865 19.000 0.002 0.000 1.013 334 A HN 0.348 nan 8.150 nan 0.000 0.493 335 P HA 0.093 nan 4.420 nan 0.000 0.249 335 P C -0.307 177.014 177.300 0.035 0.000 1.241 335 P CA 0.062 63.178 63.100 0.027 0.000 0.781 335 P CB -0.133 31.577 31.700 0.017 0.000 1.088 336 L N 1.402 122.670 121.223 0.074 0.000 2.418 336 L HA 0.338 4.678 4.340 0.001 0.000 0.265 336 L C -2.049 174.868 176.870 0.078 0.000 1.143 336 L CA -2.114 52.770 54.840 0.073 0.000 0.809 336 L CB -0.624 41.518 42.059 0.139 0.000 1.124 336 L HN -0.207 nan 8.230 nan 0.000 0.456 337 P HA 0.095 nan 4.420 nan 0.000 0.265 337 P C -2.041 175.292 177.300 0.055 0.000 1.222 337 P CA -0.899 62.207 63.100 0.009 0.000 0.767 337 P CB 0.178 31.854 31.700 -0.040 0.000 0.801 338 P HA -0.250 nan 4.420 nan 0.000 0.218 338 P C 1.319 178.679 177.300 0.100 0.000 1.146 338 P CA 1.583 64.778 63.100 0.160 0.000 0.813 338 P CB -0.205 31.539 31.700 0.073 0.000 0.778 339 A N -0.455 122.380 122.820 0.025 0.000 1.903 339 A HA -0.257 4.064 4.320 0.001 0.000 0.219 339 A C 2.353 179.917 177.584 -0.035 0.000 1.191 339 A CA 2.244 54.280 52.037 -0.002 0.000 0.638 339 A CB -1.806 17.181 19.000 -0.021 0.000 0.823 339 A HN 0.062 nan 8.150 nan 0.000 0.451 340 V N -1.235 118.596 119.914 -0.138 0.000 2.231 340 V HA -0.332 3.788 4.120 0.001 0.000 0.250 340 V C 2.366 178.276 176.094 -0.307 0.000 1.058 340 V CA 2.644 64.753 62.300 -0.319 0.000 1.022 340 V CB -0.936 30.502 31.823 -0.642 0.000 0.640 340 V HN 0.628 nan 8.190 nan 0.000 0.445 341 F N -1.053 118.896 119.950 -0.003 0.000 2.234 341 F HA 0.028 4.555 4.527 0.001 0.000 0.296 341 F C 2.131 177.915 175.800 -0.027 0.000 1.089 341 F CA 0.846 58.837 58.000 -0.015 0.000 1.343 341 F CB -0.640 38.331 39.000 -0.049 0.000 1.040 341 F HN 0.026 nan 8.300 nan 0.000 0.498 342 L N -0.095 121.207 121.223 0.132 0.000 2.046 342 L HA -0.142 4.199 4.340 0.001 0.000 0.208 342 L C 2.778 179.687 176.870 0.065 0.000 1.077 342 L CA 1.483 56.353 54.840 0.051 0.000 0.747 342 L CB -1.439 40.635 42.059 0.025 0.000 0.896 342 L HN 0.299 nan 8.230 nan 0.000 0.432 343 G N 0.243 109.094 108.800 0.085 0.000 2.459 343 G HA2 -0.309 3.652 3.960 0.001 0.000 0.217 343 G HA3 -0.309 3.652 3.960 0.001 0.000 0.217 343 G C 1.546 176.504 174.900 0.096 0.000 1.183 343 G CA 0.872 46.061 45.100 0.148 0.000 0.776 343 G HN 0.212 nan 8.290 nan 0.000 0.552 344 L N 1.437 122.717 121.223 0.094 0.000 2.017 344 L HA 0.178 4.518 4.340 0.001 0.000 0.208 344 L C 3.055 179.939 176.870 0.023 0.000 1.073 344 L CA 2.199 57.031 54.840 -0.014 0.000 0.745 344 L CB -0.897 41.223 42.059 0.102 0.000 0.894 344 L HN 0.244 nan 8.230 nan 0.000 0.432 345 A N -0.477 122.398 122.820 0.092 0.000 1.972 345 A HA -0.230 4.091 4.320 0.001 0.000 0.219 345 A C 2.516 180.246 177.584 0.243 0.000 1.169 345 A CA 1.617 53.739 52.037 0.142 0.000 0.635 345 A CB -0.678 18.328 19.000 0.011 0.000 0.810 345 A HN 0.539 nan 8.150 nan 0.000 0.446 346 R N -0.566 120.025 120.500 0.151 0.000 2.236 346 R HA -0.052 4.289 4.340 0.001 0.000 0.208 346 R C 1.614 177.963 176.300 0.082 0.000 1.036 346 R CA 1.493 57.680 56.100 0.146 0.000 1.001 346 R CB -0.077 30.277 30.300 0.090 0.000 0.896 346 R HN 0.279 nan 8.270 nan 0.000 0.464 347 K N 1.078 121.475 120.400 -0.004 0.000 2.404 347 K HA 0.048 4.369 4.320 0.001 0.000 0.194 347 K C 1.350 177.970 176.600 0.034 0.000 1.023 347 K CA 0.538 56.769 56.287 -0.094 0.000 1.094 347 K CB 0.170 32.407 32.500 -0.439 0.000 0.841 347 K HN 0.492 nan 8.250 nan 0.000 0.523 348 I N -3.222 117.452 120.570 0.173 0.000 4.338 348 I HA 0.324 4.494 4.170 0.001 0.000 0.329 348 I C -0.493 175.839 176.117 0.359 0.000 1.378 348 I CA -0.921 60.572 61.300 0.322 0.000 1.170 348 I CB 0.028 38.349 38.000 0.535 0.000 1.206 348 I HN -0.205 nan 8.210 nan 0.000 0.432 349 Y N 4.047 124.404 120.300 0.095 0.000 2.496 349 Y HA 0.205 4.755 4.550 0.001 0.000 0.334 349 Y C 1.147 177.016 175.900 -0.052 0.000 1.080 349 Y CA 0.160 58.207 58.100 -0.088 0.000 1.355 349 Y CB 0.348 38.499 38.460 -0.515 0.000 1.193 349 Y HN 0.251 nan 8.280 nan 0.000 0.523 350 K N 1.918 121.972 120.400 -0.577 0.000 3.547 350 K HA -0.301 4.019 4.320 0.001 0.000 0.309 350 K C 0.218 176.722 176.600 -0.160 0.000 1.324 350 K CA 1.168 57.175 56.287 -0.466 0.000 0.988 350 K CB -0.842 31.348 32.500 -0.516 0.000 1.261 350 K HN 0.945 nan 8.250 nan 0.000 0.444 351 R N 0.955 121.421 120.500 -0.057 0.000 2.595 351 R HA -0.111 4.230 4.340 0.001 0.000 0.269 351 R C 0.259 176.558 176.300 -0.002 0.000 0.977 351 R CA 0.890 56.992 56.100 0.003 0.000 1.093 351 R CB 0.061 30.398 30.300 0.062 0.000 0.904 351 R HN 0.222 nan 8.270 nan 0.000 0.425 352 R N 0.595 121.103 120.500 0.013 0.000 2.509 352 R HA 0.097 4.437 4.340 0.001 0.000 0.297 352 R C -0.323 175.986 176.300 0.015 0.000 0.951 352 R CA -0.049 56.065 56.100 0.023 0.000 1.103 352 R CB 0.573 30.891 30.300 0.029 0.000 1.283 352 R HN 0.755 nan 8.270 nan 0.000 0.534 353 K N 0.000 120.407 120.400 0.012 0.000 2.780 353 K HA 0.000 4.320 4.320 0.001 0.000 0.191 353 K CA 0.000 56.292 56.287 0.008 0.000 0.838 353 K CB 0.000 32.508 32.500 0.014 0.000 1.064 353 K HN 0.000 nan 8.250 nan 0.000 0.543