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 2hq5_1_E DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIEESKW QEQWKKEQIK AKTNREKFYL YNELSLTTEY YYPLQNAIIE DATA SEQUENCE FYTEYYKTNS INEKMNKLEN KYIDAYHVIF KEGNLNGEWS INDVNAVSKI DATA SEQUENCE AANAVNGIVT FTHEQNINER IKLMNKFSQI FLNGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.493 175.510 -0.028 0.000 1.280 2 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 2 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 3 L N 0.260 121.465 121.223 -0.030 0.000 2.127 3 L HA -0.075 4.265 4.340 0.000 0.000 0.211 3 L C 2.487 179.330 176.870 -0.046 0.000 1.089 3 L CA 1.423 56.254 54.840 -0.014 0.000 0.757 3 L CB -0.146 41.929 42.059 0.026 0.000 0.899 3 L HN 0.380 nan 8.230 nan 0.000 0.434 4 K N 0.213 120.500 120.400 -0.188 0.000 2.020 4 K HA -0.252 4.068 4.320 0.000 0.000 0.212 4 K C 1.641 178.267 176.600 0.043 0.000 1.050 4 K CA 2.130 58.302 56.287 -0.191 0.000 0.929 4 K CB -0.025 32.242 32.500 -0.387 0.000 0.714 4 K HN 0.229 nan 8.250 nan 0.000 0.443 5 D N 0.382 120.787 120.400 0.008 0.000 2.144 5 D HA -0.115 4.525 4.640 0.000 0.000 0.199 5 D C 1.737 178.053 176.300 0.026 0.000 0.984 5 D CA 1.179 55.198 54.000 0.032 0.000 0.834 5 D CB 0.052 40.863 40.800 0.019 0.000 0.955 5 D HN 0.305 nan 8.370 nan 0.000 0.465 6 K N 0.074 120.484 120.400 0.017 0.000 2.097 6 K HA 0.003 4.323 4.320 0.000 0.000 0.205 6 K C 2.244 178.848 176.600 0.006 0.000 1.050 6 K CA 0.517 56.810 56.287 0.009 0.000 0.938 6 K CB 0.141 32.645 32.500 0.006 0.000 0.718 6 K HN 0.182 nan 8.250 nan 0.000 0.442 7 I N 1.176 121.763 120.570 0.029 0.000 2.202 7 I HA -0.270 3.900 4.170 0.000 0.000 0.242 7 I C 2.273 178.365 176.117 -0.043 0.000 1.091 7 I CA 1.136 62.445 61.300 0.016 0.000 1.368 7 I CB -0.250 37.825 38.000 0.125 0.000 1.058 7 I HN 0.104 nan 8.210 nan 0.000 0.410 8 L N 0.500 121.711 121.223 -0.020 0.000 2.012 8 L HA -0.183 4.157 4.340 0.000 0.000 0.210 8 L C 2.677 179.532 176.870 -0.025 0.000 1.073 8 L CA 1.787 56.592 54.840 -0.059 0.000 0.748 8 L CB -1.150 40.911 42.059 0.004 0.000 0.891 8 L HN 0.345 nan 8.230 nan 0.000 0.431 9 G N -0.743 108.053 108.800 -0.006 0.000 2.421 9 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 9 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 9 G C 1.580 176.466 174.900 -0.022 0.000 1.171 9 G CA 0.896 45.994 45.100 -0.002 0.000 0.775 9 G HN 0.199 nan 8.290 nan 0.000 0.543 10 V N 1.405 121.295 119.914 -0.041 0.000 2.358 10 V HA -0.066 4.054 4.120 0.000 0.000 0.246 10 V C 3.297 179.321 176.094 -0.116 0.000 1.047 10 V CA 1.931 64.189 62.300 -0.069 0.000 1.035 10 V CB -0.659 31.122 31.823 -0.071 0.000 0.658 10 V HN 0.480 nan 8.190 nan 0.000 0.452 11 A N 0.033 122.774 122.820 -0.130 0.000 1.877 11 A HA -0.261 4.059 4.320 0.000 0.000 0.216 11 A C 2.337 179.875 177.584 -0.077 0.000 1.186 11 A CA 2.163 54.061 52.037 -0.233 0.000 0.620 11 A CB -0.525 18.388 19.000 -0.145 0.000 0.822 11 A HN 0.525 nan 8.150 nan 0.000 0.443 12 K N -0.511 119.937 120.400 0.079 0.000 2.044 12 K HA -0.229 4.091 4.320 0.000 0.000 0.210 12 K C 1.791 178.448 176.600 0.094 0.000 1.049 12 K CA 1.781 58.161 56.287 0.155 0.000 0.927 12 K CB -0.168 32.369 32.500 0.062 0.000 0.713 12 K HN 0.384 nan 8.250 nan 0.000 0.443 13 E N 0.995 121.198 120.200 0.006 0.000 2.072 13 E HA -0.160 4.190 4.350 0.000 0.000 0.191 13 E C 2.212 178.788 176.600 -0.039 0.000 0.985 13 E CA 0.950 57.339 56.400 -0.019 0.000 0.801 13 E CB -0.289 29.388 29.700 -0.039 0.000 0.750 13 E HN 0.384 nan 8.360 nan 0.000 0.452 14 L N -0.225 120.930 121.223 -0.113 0.000 2.012 14 L HA -0.169 4.171 4.340 0.000 0.000 0.210 14 L C 2.547 179.346 176.870 -0.118 0.000 1.073 14 L CA 1.253 55.986 54.840 -0.180 0.000 0.748 14 L CB -0.528 41.334 42.059 -0.327 0.000 0.891 14 L HN 0.076 nan 8.230 nan 0.000 0.431 15 F N -0.084 119.871 119.950 0.007 0.000 2.126 15 F HA -0.265 4.262 4.527 -0.000 0.000 0.299 15 F C 2.414 178.233 175.800 0.031 0.000 1.096 15 F CA 1.066 59.103 58.000 0.063 0.000 1.255 15 F CB -0.280 38.846 39.000 0.209 0.000 0.997 15 F HN -0.014 nan 8.300 nan 0.000 0.479 16 I N 0.095 120.769 120.570 0.173 0.000 2.179 16 I HA -0.314 3.856 4.170 0.000 0.000 0.242 16 I C 2.493 178.610 176.117 0.000 0.000 1.088 16 I CA 1.533 62.864 61.300 0.051 0.000 1.357 16 I CB -0.459 37.537 38.000 -0.007 0.000 1.051 16 I HN 0.082 nan 8.210 nan 0.000 0.409 17 K N 1.118 121.511 120.400 -0.012 0.000 2.103 17 K HA -0.099 4.221 4.320 0.000 0.000 0.204 17 K C 1.553 178.141 176.600 -0.019 0.000 1.052 17 K CA 1.628 57.894 56.287 -0.035 0.000 0.945 17 K CB 0.016 32.489 32.500 -0.046 0.000 0.722 17 K HN 0.413 nan 8.250 nan 0.000 0.443 18 N N -0.830 117.869 118.700 -0.002 0.000 2.415 18 N HA 0.114 4.854 4.740 0.000 0.000 0.174 18 N C 0.151 175.692 175.510 0.051 0.000 1.048 18 N CA 0.129 53.183 53.050 0.006 0.000 0.895 18 N CB 1.021 39.490 38.487 -0.029 0.000 1.036 18 N HN 0.300 nan 8.380 nan 0.000 0.449 19 G N 0.488 109.358 108.800 0.117 0.000 2.566 19 G HA2 -0.308 3.652 3.960 0.000 0.000 0.599 19 G HA3 -0.308 3.652 3.960 0.000 0.000 0.599 19 G C -0.307 174.767 174.900 0.289 0.000 1.292 19 G CA -0.315 44.883 45.100 0.163 0.000 0.922 19 G HN 0.184 nan 8.290 nan 0.000 0.514 20 Y N 1.171 121.549 120.300 0.130 0.000 2.243 20 Y HA 0.024 4.574 4.550 0.000 0.000 0.293 20 Y C 2.775 178.779 175.900 0.174 0.000 1.124 20 Y CA 2.357 60.537 58.100 0.133 0.000 1.159 20 Y CB -0.089 38.242 38.460 -0.214 0.000 1.008 20 Y HN 0.513 nan 8.280 nan 0.000 0.527 21 N N 0.686 119.487 118.700 0.169 0.000 2.058 21 N HA -0.151 4.589 4.740 0.000 0.000 0.191 21 N C 1.839 177.343 175.510 -0.009 0.000 1.037 21 N CA 1.589 54.685 53.050 0.076 0.000 0.848 21 N CB -0.888 37.668 38.487 0.115 0.000 1.021 21 N HN 0.420 nan 8.380 nan 0.000 0.422 22 A N 0.263 123.085 122.820 0.003 0.000 2.248 22 A HA 0.016 4.337 4.320 0.000 0.000 0.210 22 A C 0.551 178.090 177.584 -0.075 0.000 1.174 22 A CA 0.574 52.596 52.037 -0.025 0.000 0.750 22 A CB -0.411 18.582 19.000 -0.011 0.000 0.780 22 A HN 0.148 nan 8.150 nan 0.000 0.478 23 T N 2.033 116.512 114.554 -0.125 0.000 2.811 23 T HA 0.400 4.750 4.350 0.000 0.000 0.309 23 T C 0.367 174.926 174.700 -0.236 0.000 1.005 23 T CA 0.173 62.128 62.100 -0.242 0.000 0.955 23 T CB 0.562 69.152 68.868 -0.465 0.000 0.970 23 T HN 0.490 nan 8.240 nan 0.000 0.496 24 T N 0.201 114.654 114.554 -0.167 0.000 2.918 24 T HA 0.237 4.587 4.350 0.000 0.000 0.283 24 T C 1.651 176.278 174.700 -0.122 0.000 1.001 24 T CA -0.620 61.414 62.100 -0.110 0.000 1.041 24 T CB 1.417 70.253 68.868 -0.054 0.000 1.028 24 T HN 0.343 nan 8.240 nan 0.000 0.511 25 T N 1.242 115.758 114.554 -0.064 0.000 2.849 25 T HA 0.001 4.351 4.350 0.000 0.000 0.270 25 T C 2.031 176.688 174.700 -0.073 0.000 1.066 25 T CA 2.020 64.069 62.100 -0.085 0.000 1.130 25 T CB -1.176 67.669 68.868 -0.039 0.000 0.864 25 T HN 0.829 nan 8.240 nan 0.000 0.481 26 G N 0.631 109.411 108.800 -0.034 0.000 2.414 26 G HA2 -0.140 3.821 3.960 0.000 0.000 0.215 26 G HA3 -0.140 3.821 3.960 0.000 0.000 0.215 26 G C 1.462 176.333 174.900 -0.049 0.000 1.188 26 G CA 0.780 45.866 45.100 -0.022 0.000 0.783 26 G HN 0.568 nan 8.290 nan 0.000 0.537 27 E N 0.159 120.315 120.200 -0.073 0.000 2.070 27 E HA -0.140 4.210 4.350 0.000 0.000 0.197 27 E C 2.516 179.056 176.600 -0.100 0.000 1.004 27 E CA 0.889 57.238 56.400 -0.086 0.000 0.805 27 E CB -0.222 29.410 29.700 -0.113 0.000 0.744 27 E HN 0.492 nan 8.360 nan 0.000 0.451 28 I N 0.583 121.072 120.570 -0.136 0.000 2.069 28 I HA -0.324 3.846 4.170 0.000 0.000 0.237 28 I C 2.495 178.563 176.117 -0.082 0.000 1.053 28 I CA 1.068 62.285 61.300 -0.138 0.000 1.311 28 I CB -0.476 37.419 38.000 -0.175 0.000 1.030 28 I HN 0.009 nan 8.210 nan 0.000 0.398 29 V N 0.968 120.843 119.914 -0.065 0.000 2.282 29 V HA -0.354 3.766 4.120 0.000 0.000 0.249 29 V C 2.575 178.656 176.094 -0.021 0.000 1.057 29 V CA 2.318 64.600 62.300 -0.030 0.000 1.032 29 V CB -0.598 31.214 31.823 -0.018 0.000 0.645 29 V HN 0.408 nan 8.190 nan 0.000 0.447 30 K N 0.523 120.906 120.400 -0.028 0.000 1.978 30 K HA -0.165 4.155 4.320 0.000 0.000 0.214 30 K C 1.776 178.361 176.600 -0.025 0.000 1.049 30 K CA 2.023 58.297 56.287 -0.022 0.000 0.939 30 K CB -0.851 31.633 32.500 -0.026 0.000 0.721 30 K HN 0.425 nan 8.250 nan 0.000 0.441 31 L N 1.046 122.246 121.223 -0.038 0.000 2.456 31 L HA -0.051 4.289 4.340 0.000 0.000 0.224 31 L C 1.613 178.465 176.870 -0.031 0.000 1.148 31 L CA 1.155 55.972 54.840 -0.037 0.000 0.825 31 L CB -0.361 41.667 42.059 -0.052 0.000 0.937 31 L HN 0.298 nan 8.230 nan 0.000 0.450 32 S N -1.980 113.704 115.700 -0.027 0.000 2.557 32 S HA 0.097 4.567 4.470 0.000 0.000 0.223 32 S C 0.445 175.043 174.600 -0.002 0.000 0.969 32 S CA -0.498 57.692 58.200 -0.015 0.000 0.927 32 S CB -0.105 63.087 63.200 -0.013 0.000 0.806 32 S HN 0.391 nan 8.310 nan 0.000 0.489 33 E N 0.596 120.794 120.200 -0.004 0.000 2.222 33 E HA -0.165 4.185 4.350 0.000 0.000 0.189 33 E C -0.267 176.340 176.600 0.012 0.000 1.415 33 E CA 0.611 57.013 56.400 0.003 0.000 0.689 33 E CB -1.610 28.091 29.700 0.002 0.000 1.107 33 E HN 0.510 nan 8.360 nan 0.000 0.350 34 S N -0.710 114.999 115.700 0.016 0.000 2.843 34 S HA 0.740 5.210 4.470 0.000 0.000 0.301 34 S C -1.347 173.272 174.600 0.031 0.000 1.206 34 S CA -0.006 58.212 58.200 0.031 0.000 0.875 34 S CB 1.899 65.127 63.200 0.046 0.000 1.248 34 S HN 0.415 nan 8.310 nan 0.000 0.555 35 S N 0.307 116.035 115.700 0.047 0.000 2.570 35 S HA 0.537 5.007 4.470 0.000 0.000 0.286 35 S C 0.351 174.993 174.600 0.070 0.000 1.099 35 S CA -0.836 57.396 58.200 0.053 0.000 0.913 35 S CB 1.668 64.900 63.200 0.055 0.000 1.085 35 S HN 0.717 nan 8.310 nan 0.000 0.480 36 K N 1.290 121.741 120.400 0.086 0.000 2.074 36 K HA -0.132 4.188 4.320 0.000 0.000 0.209 36 K C 2.173 178.910 176.600 0.228 0.000 1.048 36 K CA 1.797 58.157 56.287 0.122 0.000 0.926 36 K CB -0.947 31.709 32.500 0.261 0.000 0.713 36 K HN 0.827 nan 8.250 nan 0.000 0.444 37 G N 1.623 110.549 108.800 0.210 0.000 2.514 37 G HA2 -0.383 3.577 3.960 0.000 0.000 0.217 37 G HA3 -0.383 3.577 3.960 0.000 0.000 0.217 37 G C 1.344 176.360 174.900 0.193 0.000 1.198 37 G CA 1.488 46.711 45.100 0.206 0.000 0.780 37 G HN 0.311 nan 8.290 nan 0.000 0.565 38 N N 0.163 118.944 118.700 0.134 0.000 2.069 38 N HA -0.085 4.655 4.740 0.000 0.000 0.191 38 N C 2.198 177.854 175.510 0.243 0.000 1.031 38 N CA 1.484 54.624 53.050 0.149 0.000 0.852 38 N CB -0.321 38.242 38.487 0.127 0.000 1.018 38 N HN 0.378 nan 8.380 nan 0.000 0.423 39 L N -0.965 120.363 121.223 0.174 0.000 2.017 39 L HA -0.179 4.161 4.340 0.000 0.000 0.208 39 L C 1.553 178.509 176.870 0.142 0.000 1.073 39 L CA 1.342 56.282 54.840 0.166 0.000 0.745 39 L CB -0.417 41.625 42.059 -0.028 0.000 0.894 39 L HN 0.237 nan 8.230 nan 0.000 0.432 40 Y N -1.423 119.006 120.300 0.216 0.000 2.421 40 Y HA -0.270 4.280 4.550 0.000 0.000 0.292 40 Y C 2.279 178.246 175.900 0.111 0.000 1.136 40 Y CA 1.569 59.770 58.100 0.168 0.000 1.255 40 Y CB -0.736 37.798 38.460 0.123 0.000 0.991 40 Y HN 0.340 nan 8.280 nan 0.000 0.552 41 Y N -0.268 120.095 120.300 0.104 0.000 2.133 41 Y HA -0.251 4.299 4.550 0.000 0.000 0.287 41 Y C 2.573 178.359 175.900 -0.190 0.000 1.134 41 Y CA 1.954 60.014 58.100 -0.067 0.000 1.133 41 Y CB -0.607 37.742 38.460 -0.185 0.000 0.987 41 Y HN 0.102 nan 8.280 nan 0.000 0.502 42 H N -0.979 117.996 119.070 -0.159 0.000 2.457 42 H HA 0.016 4.572 4.556 0.000 0.000 0.294 42 H C -0.514 174.225 175.328 -0.982 0.000 1.064 42 H CA 1.232 56.907 56.048 -0.621 0.000 1.330 42 H CB -0.244 29.084 29.762 -0.723 0.000 1.395 42 H HN 0.206 nan 8.280 nan 0.000 0.541 43 F N -0.248 119.765 119.950 0.106 0.000 2.557 43 F HA 0.271 4.797 4.527 -0.000 0.000 0.316 43 F C 1.117 176.980 175.800 0.105 0.000 1.141 43 F CA -0.979 57.069 58.000 0.080 0.000 0.922 43 F CB 1.798 40.848 39.000 0.084 0.000 1.194 43 F HN -0.339 nan 8.300 nan 0.000 0.443 44 K N 0.218 120.750 120.400 0.220 0.000 2.032 44 K HA -0.045 4.275 4.320 0.000 0.000 0.209 44 K C 0.778 177.577 176.600 0.331 0.000 1.048 44 K CA 1.775 58.184 56.287 0.204 0.000 0.927 44 K CB -0.144 32.433 32.500 0.127 0.000 0.712 44 K HN 0.781 nan 8.250 nan 0.000 0.441 45 T N -3.122 111.622 114.554 0.316 0.000 2.812 45 T HA 0.249 4.599 4.350 0.000 0.000 0.294 45 T C 0.570 175.446 174.700 0.294 0.000 1.159 45 T CA -1.049 61.260 62.100 0.348 0.000 1.008 45 T CB 2.162 71.175 68.868 0.243 0.000 1.289 45 T HN 0.015 nan 8.240 nan 0.000 0.514 46 K N 0.529 121.102 120.400 0.289 0.000 2.026 46 K HA -0.161 4.159 4.320 0.000 0.000 0.208 46 K C 2.080 178.876 176.600 0.326 0.000 1.048 46 K CA 2.015 58.454 56.287 0.253 0.000 0.929 46 K CB -0.290 32.343 32.500 0.223 0.000 0.713 46 K HN 0.804 nan 8.250 nan 0.000 0.439 47 E N 0.146 120.538 120.200 0.320 0.000 2.118 47 E HA -0.266 4.084 4.350 0.000 0.000 0.195 47 E C 1.753 178.508 176.600 0.257 0.000 0.992 47 E CA 1.607 58.218 56.400 0.350 0.000 0.804 47 E CB -0.413 29.301 29.700 0.023 0.000 0.741 47 E HN 0.293 nan 8.360 nan 0.000 0.458 48 N N 0.673 119.496 118.700 0.205 0.000 2.188 48 N HA -0.150 4.590 4.740 0.000 0.000 0.184 48 N C 1.869 177.465 175.510 0.143 0.000 1.018 48 N CA 0.925 54.080 53.050 0.175 0.000 0.858 48 N CB -0.162 38.442 38.487 0.196 0.000 0.989 48 N HN 0.243 nan 8.380 nan 0.000 0.426 49 L N -0.313 120.986 121.223 0.126 0.000 2.046 49 L HA 0.011 4.351 4.340 0.000 0.000 0.208 49 L C 1.961 178.785 176.870 -0.077 0.000 1.077 49 L CA 1.601 56.369 54.840 -0.119 0.000 0.747 49 L CB -1.154 40.786 42.059 -0.198 0.000 0.896 49 L HN 0.260 nan 8.230 nan 0.000 0.432 50 F N -0.937 118.930 119.950 -0.138 0.000 2.102 50 F HA -0.240 4.287 4.527 0.000 0.000 0.298 50 F C 2.119 177.672 175.800 -0.411 0.000 1.105 50 F CA 1.375 59.145 58.000 -0.385 0.000 1.239 50 F CB -0.125 38.529 39.000 -0.577 0.000 0.991 50 F HN 0.127 nan 8.300 nan 0.000 0.474 51 L N 0.769 121.856 121.223 -0.226 0.000 2.127 51 L HA -0.217 4.123 4.340 0.000 0.000 0.211 51 L C 2.281 179.051 176.870 -0.166 0.000 1.089 51 L CA 1.790 56.501 54.840 -0.215 0.000 0.757 51 L CB -1.103 40.950 42.059 -0.011 0.000 0.899 51 L HN 0.287 nan 8.230 nan 0.000 0.434 52 E N -0.685 119.450 120.200 -0.109 0.000 2.072 52 E HA -0.162 4.188 4.350 0.000 0.000 0.190 52 E C 2.354 178.887 176.600 -0.112 0.000 0.982 52 E CA 0.814 57.185 56.400 -0.047 0.000 0.803 52 E CB -0.041 29.693 29.700 0.058 0.000 0.755 52 E HN 0.456 nan 8.360 nan 0.000 0.453 53 I N 0.651 121.095 120.570 -0.211 0.000 2.208 53 I HA -0.288 3.882 4.170 0.000 0.000 0.245 53 I C 2.228 178.205 176.117 -0.234 0.000 1.097 53 I CA 0.557 61.730 61.300 -0.213 0.000 1.363 53 I CB -0.184 37.651 38.000 -0.274 0.000 1.051 53 I HN 0.226 nan 8.210 nan 0.000 0.413 54 L N 0.797 121.784 121.223 -0.393 0.000 2.042 54 L HA -0.261 4.079 4.340 0.000 0.000 0.210 54 L C 2.099 178.944 176.870 -0.043 0.000 1.076 54 L CA 1.956 56.631 54.840 -0.274 0.000 0.749 54 L CB -1.071 40.764 42.059 -0.373 0.000 0.893 54 L HN 0.229 nan 8.230 nan 0.000 0.432 55 N N -0.868 117.799 118.700 -0.054 0.000 2.043 55 N HA -0.187 4.553 4.740 0.000 0.000 0.193 55 N C 1.757 177.269 175.510 0.003 0.000 1.037 55 N CA 1.503 54.551 53.050 -0.004 0.000 0.851 55 N CB -0.234 38.250 38.487 -0.004 0.000 1.027 55 N HN 0.182 nan 8.380 nan 0.000 0.422 56 I N 1.287 121.852 120.570 -0.007 0.000 2.099 56 I HA -0.261 3.909 4.170 0.000 0.000 0.239 56 I C 2.194 178.316 176.117 0.007 0.000 1.066 56 I CA 1.262 62.561 61.300 -0.003 0.000 1.324 56 I CB -0.369 37.636 38.000 0.009 0.000 1.037 56 I HN 0.140 nan 8.210 nan 0.000 0.401 57 E N 0.242 120.478 120.200 0.061 0.000 2.065 57 E HA -0.311 4.039 4.350 0.000 0.000 0.201 57 E C 2.089 178.803 176.600 0.190 0.000 1.016 57 E CA 1.720 58.218 56.400 0.164 0.000 0.818 57 E CB -0.528 29.297 29.700 0.210 0.000 0.749 57 E HN 0.511 nan 8.360 nan 0.000 0.453 58 E N 0.938 121.250 120.200 0.187 0.000 2.038 58 E HA -0.159 4.191 4.350 0.000 0.000 0.195 58 E C 2.173 178.787 176.600 0.025 0.000 1.000 58 E CA 1.964 58.424 56.400 0.100 0.000 0.803 58 E CB -0.657 29.058 29.700 0.024 0.000 0.750 58 E HN 0.070 nan 8.360 nan 0.000 0.448 59 S N -0.608 115.080 115.700 -0.020 0.000 2.356 59 S HA -0.121 4.349 4.470 0.000 0.000 0.223 59 S C 1.821 176.364 174.600 -0.096 0.000 1.032 59 S CA 1.314 59.479 58.200 -0.058 0.000 1.005 59 S CB -0.246 62.922 63.200 -0.054 0.000 0.867 59 S HN 0.182 nan 8.310 nan 0.000 0.449 60 K N 0.587 120.874 120.400 -0.188 0.000 2.113 60 K HA -0.146 4.174 4.320 0.000 0.000 0.208 60 K C 1.861 178.265 176.600 -0.326 0.000 1.047 60 K CA 1.267 57.265 56.287 -0.482 0.000 0.928 60 K CB -0.732 31.083 32.500 -1.142 0.000 0.716 60 K HN 0.714 nan 8.250 nan 0.000 0.446 61 W N 1.954 123.093 121.300 -0.268 0.000 2.381 61 W HA -0.202 4.458 4.660 -0.000 0.000 0.301 61 W C 1.705 178.251 176.519 0.045 0.000 1.205 61 W CA 0.969 58.312 57.345 -0.004 0.000 1.285 61 W CB 0.082 29.607 29.460 0.109 0.000 1.133 61 W HN 0.204 nan 8.180 nan 0.000 0.521 62 Q N 0.215 119.967 119.800 -0.081 0.000 2.079 62 Q HA -0.276 4.064 4.340 0.000 0.000 0.200 62 Q C 2.018 177.944 176.000 -0.123 0.000 0.974 62 Q CA 1.909 57.611 55.803 -0.169 0.000 0.840 62 Q CB -0.376 28.297 28.738 -0.108 0.000 0.898 62 Q HN 0.118 nan 8.270 nan 0.000 0.430 63 E N 1.077 121.218 120.200 -0.098 0.000 2.110 63 E HA -0.242 4.109 4.350 0.000 0.000 0.193 63 E C 1.805 178.362 176.600 -0.072 0.000 0.988 63 E CA 1.497 57.847 56.400 -0.084 0.000 0.804 63 E CB -0.027 29.626 29.700 -0.079 0.000 0.745 63 E HN 0.345 nan 8.360 nan 0.000 0.458 64 Q N -0.872 118.897 119.800 -0.051 0.000 2.083 64 Q HA -0.139 4.201 4.340 0.000 0.000 0.198 64 Q C 2.103 178.068 176.000 -0.058 0.000 0.969 64 Q CA 1.305 57.112 55.803 0.007 0.000 0.838 64 Q CB -0.558 28.287 28.738 0.178 0.000 0.900 64 Q HN 0.600 nan 8.270 nan 0.000 0.436 65 W N 1.649 122.675 121.300 -0.457 0.000 2.363 65 W HA -0.194 4.466 4.660 0.000 0.000 0.296 65 W C 1.865 178.242 176.519 -0.238 0.000 1.212 65 W CA 1.331 58.401 57.345 -0.460 0.000 1.260 65 W CB 0.047 29.128 29.460 -0.633 0.000 1.131 65 W HN 0.154 nan 8.180 nan 0.000 0.530 66 K N 0.923 121.165 120.400 -0.263 0.000 2.103 66 K HA -0.234 4.086 4.320 0.000 0.000 0.207 66 K C 2.013 178.427 176.600 -0.310 0.000 1.048 66 K CA 1.829 57.929 56.287 -0.312 0.000 0.930 66 K CB -0.085 32.314 32.500 -0.168 0.000 0.716 66 K HN 0.130 nan 8.250 nan 0.000 0.444 67 K N -0.006 120.261 120.400 -0.222 0.000 2.044 67 K HA -0.109 4.211 4.320 0.000 0.000 0.204 67 K C 2.102 178.575 176.600 -0.210 0.000 1.045 67 K CA 1.167 57.351 56.287 -0.171 0.000 0.951 67 K CB -0.080 32.368 32.500 -0.087 0.000 0.738 67 K HN 0.016 nan 8.250 nan 0.000 0.443 68 E N 1.720 121.798 120.200 -0.205 0.000 2.085 68 E HA -0.246 4.104 4.350 0.000 0.000 0.194 68 E C 2.013 178.398 176.600 -0.359 0.000 0.994 68 E CA 1.818 58.110 56.400 -0.180 0.000 0.801 68 E CB -0.078 29.615 29.700 -0.011 0.000 0.743 68 E HN 0.340 nan 8.360 nan 0.000 0.453 69 Q N 0.127 119.446 119.800 -0.802 0.000 2.248 69 Q HA -0.198 4.142 4.340 0.000 0.000 0.208 69 Q C 1.745 177.502 176.000 -0.405 0.000 0.984 69 Q CA 1.585 56.856 55.803 -0.886 0.000 0.875 69 Q CB -0.403 27.521 28.738 -1.357 0.000 0.910 69 Q HN 0.283 nan 8.270 nan 0.000 0.433 70 I N 1.608 121.991 120.570 -0.311 0.000 2.423 70 I HA -0.216 3.954 4.170 0.000 0.000 0.254 70 I C 1.746 177.790 176.117 -0.123 0.000 1.151 70 I CA 1.436 62.626 61.300 -0.184 0.000 1.421 70 I CB -0.932 36.981 38.000 -0.146 0.000 1.079 70 I HN 0.282 nan 8.210 nan 0.000 0.431 71 K N 0.885 121.215 120.400 -0.116 0.000 2.504 71 K HA 0.150 4.470 4.320 0.000 0.000 0.195 71 K C 0.727 177.313 176.600 -0.024 0.000 1.036 71 K CA 0.352 56.605 56.287 -0.055 0.000 0.984 71 K CB 0.085 32.564 32.500 -0.034 0.000 0.788 71 K HN 0.257 nan 8.250 nan 0.000 0.488 72 A N 1.460 124.260 122.820 -0.034 0.000 2.285 72 A HA 0.190 4.510 4.320 0.000 0.000 0.310 72 A C 0.679 178.271 177.584 0.013 0.000 1.266 72 A CA -0.694 51.357 52.037 0.025 0.000 0.832 72 A CB 0.973 20.026 19.000 0.088 0.000 1.163 72 A HN 0.058 nan 8.150 nan 0.000 0.499 73 K N 1.744 122.157 120.400 0.022 0.000 1.969 73 K HA -0.114 4.206 4.320 0.000 0.000 0.216 73 K C 1.104 177.714 176.600 0.017 0.000 1.048 73 K CA 2.119 58.413 56.287 0.010 0.000 0.948 73 K CB -0.217 32.291 32.500 0.014 0.000 0.726 73 K HN 0.792 nan 8.250 nan 0.000 0.442 74 T N -1.349 113.232 114.554 0.044 0.000 2.928 74 T HA 0.189 4.539 4.350 0.000 0.000 0.284 74 T C 0.779 175.535 174.700 0.093 0.000 1.008 74 T CA -0.892 61.231 62.100 0.039 0.000 1.057 74 T CB 1.317 70.209 68.868 0.040 0.000 1.018 74 T HN 0.152 nan 8.240 nan 0.000 0.493 75 N N 0.660 119.389 118.700 0.049 0.000 2.289 75 N HA -0.107 4.633 4.740 0.000 0.000 0.184 75 N C 1.906 177.626 175.510 0.349 0.000 1.016 75 N CA 0.347 53.489 53.050 0.153 0.000 0.872 75 N CB -0.263 38.243 38.487 0.032 0.000 0.973 75 N HN 0.487 nan 8.380 nan 0.000 0.433 76 R N 1.888 122.550 120.500 0.270 0.000 2.091 76 R HA -0.087 4.253 4.340 0.000 0.000 0.238 76 R C 1.470 178.081 176.300 0.518 0.000 1.136 76 R CA 1.428 57.810 56.100 0.471 0.000 0.959 76 R CB -0.181 30.310 30.300 0.318 0.000 0.856 76 R HN 0.374 nan 8.270 nan 0.000 0.437 77 E N -0.157 120.284 120.200 0.402 0.000 2.076 77 E HA -0.072 4.278 4.350 0.000 0.000 0.190 77 E C 2.040 178.892 176.600 0.420 0.000 0.979 77 E CA 0.858 57.509 56.400 0.418 0.000 0.807 77 E CB 0.085 29.930 29.700 0.242 0.000 0.761 77 E HN 0.269 nan 8.360 nan 0.000 0.454 78 K N 0.111 120.730 120.400 0.366 0.000 2.152 78 K HA -0.184 4.136 4.320 0.000 0.000 0.206 78 K C 1.919 178.816 176.600 0.495 0.000 1.048 78 K CA 1.044 57.597 56.287 0.443 0.000 0.933 78 K CB -0.189 32.541 32.500 0.384 0.000 0.721 78 K HN 0.093 nan 8.250 nan 0.000 0.447 79 F N 0.633 120.730 119.950 0.245 0.000 2.113 79 F HA -0.210 4.317 4.527 0.000 0.000 0.297 79 F C 1.884 177.778 175.800 0.156 0.000 1.103 79 F CA 1.317 59.377 58.000 0.099 0.000 1.248 79 F CB -0.405 38.597 39.000 0.004 0.000 0.999 79 F HN -0.049 nan 8.300 nan 0.000 0.475 80 Y N -0.219 120.212 120.300 0.218 0.000 2.128 80 Y HA -0.245 4.305 4.550 0.000 0.000 0.284 80 Y C 2.373 178.318 175.900 0.075 0.000 1.154 80 Y CA 1.940 60.102 58.100 0.103 0.000 1.149 80 Y CB -1.080 37.482 38.460 0.170 0.000 0.976 80 Y HN 0.149 nan 8.280 nan 0.000 0.505 81 L N -1.188 120.245 121.223 0.350 0.000 2.046 81 L HA -0.240 4.100 4.340 0.000 0.000 0.208 81 L C 2.204 179.230 176.870 0.259 0.000 1.077 81 L CA 1.695 56.718 54.840 0.305 0.000 0.747 81 L CB -0.949 41.331 42.059 0.368 0.000 0.896 81 L HN 0.326 nan 8.230 nan 0.000 0.432 82 Y N 0.242 120.554 120.300 0.020 0.000 2.181 82 Y HA -0.250 4.300 4.550 0.000 0.000 0.288 82 Y C 2.288 178.042 175.900 -0.242 0.000 1.146 82 Y CA 2.252 60.102 58.100 -0.418 0.000 1.164 82 Y CB -0.291 37.591 38.460 -0.963 0.000 0.982 82 Y HN 0.385 nan 8.280 nan 0.000 0.515 83 N N -0.370 118.293 118.700 -0.061 0.000 2.188 83 N HA -0.191 4.549 4.740 0.000 0.000 0.184 83 N C 1.835 177.264 175.510 -0.136 0.000 1.018 83 N CA 0.908 53.896 53.050 -0.104 0.000 0.858 83 N CB -0.199 38.200 38.487 -0.146 0.000 0.989 83 N HN 0.462 nan 8.380 nan 0.000 0.426 84 E N 1.035 121.206 120.200 -0.048 0.000 2.106 84 E HA -0.148 4.202 4.350 0.000 0.000 0.192 84 E C 1.911 178.474 176.600 -0.062 0.000 0.984 84 E CA 0.616 56.999 56.400 -0.028 0.000 0.806 84 E CB 0.114 29.845 29.700 0.052 0.000 0.750 84 E HN 0.172 nan 8.360 nan 0.000 0.458 85 L N 0.862 122.062 121.223 -0.038 0.000 2.046 85 L HA -0.158 4.182 4.340 0.000 0.000 0.208 85 L C 2.423 179.232 176.870 -0.103 0.000 1.077 85 L CA 1.526 56.385 54.840 0.031 0.000 0.747 85 L CB -0.555 41.581 42.059 0.128 0.000 0.896 85 L HN 0.007 nan 8.230 nan 0.000 0.432 86 S N -0.727 114.743 115.700 -0.382 0.000 2.402 86 S HA -0.189 4.281 4.470 0.000 0.000 0.233 86 S C 1.935 176.096 174.600 -0.731 0.000 1.030 86 S CA 1.333 58.941 58.200 -0.987 0.000 1.003 86 S CB -0.379 62.101 63.200 -1.199 0.000 0.813 86 S HN 0.383 nan 8.310 nan 0.000 0.477 87 L N 0.898 121.876 121.223 -0.409 0.000 2.156 87 L HA -0.065 4.275 4.340 0.000 0.000 0.208 87 L C 2.657 179.414 176.870 -0.187 0.000 1.095 87 L CA 1.529 56.195 54.840 -0.290 0.000 0.770 87 L CB -0.534 41.408 42.059 -0.195 0.000 0.914 87 L HN 0.501 nan 8.230 nan 0.000 0.439 88 T N -6.233 108.244 114.554 -0.129 0.000 2.990 88 T HA 0.015 4.365 4.350 0.000 0.000 0.250 88 T C 1.018 175.697 174.700 -0.036 0.000 1.041 88 T CA -0.049 62.016 62.100 -0.059 0.000 1.010 88 T CB -0.025 68.831 68.868 -0.019 0.000 1.003 88 T HN 0.011 nan 8.240 nan 0.000 0.499 89 T N 2.524 117.061 114.554 -0.028 0.000 2.856 89 T HA 0.109 4.460 4.350 0.000 0.000 0.306 89 T C 1.025 175.683 174.700 -0.069 0.000 1.062 89 T CA 0.131 62.249 62.100 0.030 0.000 1.083 89 T CB 0.834 69.812 68.868 0.184 0.000 0.984 89 T HN 0.659 nan 8.240 nan 0.000 0.542 90 E N 1.639 121.719 120.200 -0.200 0.000 2.481 90 E HA 0.100 4.450 4.350 0.000 0.000 0.198 90 E C -0.668 175.778 176.600 -0.256 0.000 1.027 90 E CA -0.206 56.038 56.400 -0.259 0.000 0.900 90 E CB 0.095 29.580 29.700 -0.359 0.000 0.993 90 E HN 0.670 nan 8.360 nan 0.000 0.482 91 Y N 0.125 120.477 120.300 0.087 0.000 2.323 91 Y HA 0.183 4.733 4.550 -0.000 0.000 0.331 91 Y C 0.412 176.342 175.900 0.051 0.000 1.092 91 Y CA -0.858 57.310 58.100 0.112 0.000 1.150 91 Y CB 0.735 39.351 38.460 0.260 0.000 1.200 91 Y HN 0.045 nan 8.280 nan 0.000 0.472 92 Y N 1.059 121.394 120.300 0.057 0.000 2.741 92 Y HA -0.592 3.958 4.550 -0.000 0.000 0.489 92 Y C 1.440 177.160 175.900 -0.300 0.000 1.038 92 Y CA 2.162 60.155 58.100 -0.178 0.000 3.074 92 Y CB -1.547 36.743 38.460 -0.282 0.000 0.891 92 Y HN 0.702 nan 8.280 nan 0.000 0.563 93 Y N -0.020 120.116 120.300 -0.274 0.000 2.241 93 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 93 Y C -0.479 175.268 175.900 -0.255 0.000 1.166 93 Y CA 1.971 59.882 58.100 -0.316 0.000 1.203 93 Y CB -1.669 36.620 38.460 -0.284 0.000 0.977 93 Y HN 0.290 nan 8.280 nan 0.000 0.529 94 P HA -0.104 nan 4.420 nan 0.000 0.230 94 P C 1.067 178.283 177.300 -0.141 0.000 1.158 94 P CA 1.313 64.368 63.100 -0.074 0.000 0.769 94 P CB 0.031 31.688 31.700 -0.070 0.000 0.807 95 L N -1.443 119.639 121.223 -0.236 0.000 2.529 95 L HA -0.007 4.333 4.340 0.000 0.000 0.223 95 L C 2.274 178.984 176.870 -0.266 0.000 1.113 95 L CA 0.295 54.995 54.840 -0.234 0.000 0.861 95 L CB -0.473 41.394 42.059 -0.321 0.000 1.012 95 L HN -0.098 nan 8.230 nan 0.000 0.461 96 Q N 0.355 119.929 119.800 -0.377 0.000 2.103 96 Q HA -0.337 4.003 4.340 0.000 0.000 0.213 96 Q C 1.798 177.696 176.000 -0.171 0.000 1.008 96 Q CA 2.388 57.992 55.803 -0.331 0.000 0.879 96 Q CB -0.678 27.881 28.738 -0.298 0.000 0.946 96 Q HN 0.504 nan 8.270 nan 0.000 0.413 97 N N 0.154 118.777 118.700 -0.127 0.000 2.094 97 N HA -0.169 4.571 4.740 0.000 0.000 0.191 97 N C 1.496 177.009 175.510 0.006 0.000 1.023 97 N CA 2.052 55.065 53.050 -0.062 0.000 0.857 97 N CB -0.308 38.146 38.487 -0.055 0.000 1.013 97 N HN 0.278 nan 8.380 nan 0.000 0.426 98 A N -0.452 122.395 122.820 0.045 0.000 1.968 98 A HA 0.039 4.359 4.320 0.000 0.000 0.217 98 A C 2.107 179.762 177.584 0.120 0.000 1.169 98 A CA 0.777 52.888 52.037 0.123 0.000 0.638 98 A CB -0.483 18.666 19.000 0.248 0.000 0.812 98 A HN 0.286 nan 8.150 nan 0.000 0.446 99 I N 1.043 121.679 120.570 0.109 0.000 2.127 99 I HA -0.283 3.888 4.170 0.000 0.000 0.241 99 I C 2.463 178.667 176.117 0.146 0.000 1.075 99 I CA 1.562 62.943 61.300 0.135 0.000 1.334 99 I CB -0.602 37.347 38.000 -0.085 0.000 1.040 99 I HN 0.528 nan 8.210 nan 0.000 0.405 100 I N -1.028 119.573 120.570 0.052 0.000 2.127 100 I HA -0.283 3.887 4.170 0.000 0.000 0.241 100 I C 2.254 178.435 176.117 0.106 0.000 1.075 100 I CA 1.656 62.997 61.300 0.068 0.000 1.334 100 I CB -1.224 36.781 38.000 0.009 0.000 1.040 100 I HN 0.250 nan 8.210 nan 0.000 0.405 101 E N 0.932 121.176 120.200 0.072 0.000 2.065 101 E HA -0.276 4.074 4.350 0.000 0.000 0.201 101 E C 2.101 178.714 176.600 0.021 0.000 1.016 101 E CA 2.124 58.561 56.400 0.062 0.000 0.818 101 E CB -0.389 29.371 29.700 0.100 0.000 0.749 101 E HN 0.570 nan 8.360 nan 0.000 0.453 102 F N 0.311 120.108 119.950 -0.256 0.000 2.095 102 F HA -0.284 4.243 4.527 0.000 0.000 0.298 102 F C 2.304 178.071 175.800 -0.055 0.000 1.104 102 F CA 1.665 59.386 58.000 -0.466 0.000 1.232 102 F CB -0.338 38.135 39.000 -0.879 0.000 0.987 102 F HN 0.028 nan 8.300 nan 0.000 0.475 103 Y N 1.139 121.483 120.300 0.074 0.000 2.145 103 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 103 Y C 2.885 178.782 175.900 -0.005 0.000 1.145 103 Y CA 2.467 60.602 58.100 0.059 0.000 1.148 103 Y CB -0.867 37.648 38.460 0.092 0.000 0.981 103 Y HN 0.224 nan 8.280 nan 0.000 0.507 104 T N -2.552 112.061 114.554 0.099 0.000 2.915 104 T HA -0.157 4.193 4.350 0.000 0.000 0.269 104 T C 1.696 176.382 174.700 -0.023 0.000 1.071 104 T CA 1.567 63.650 62.100 -0.028 0.000 1.132 104 T CB -0.344 68.510 68.868 -0.024 0.000 0.878 104 T HN 0.484 nan 8.240 nan 0.000 0.479 105 E N -0.169 119.954 120.200 -0.129 0.000 2.158 105 E HA 0.021 4.371 4.350 0.000 0.000 0.191 105 E C 0.192 176.424 176.600 -0.613 0.000 0.982 105 E CA 0.679 56.875 56.400 -0.340 0.000 0.823 105 E CB 0.149 29.619 29.700 -0.383 0.000 0.766 105 E HN 0.733 nan 8.360 nan 0.000 0.468 106 Y N -0.920 119.151 120.300 -0.382 0.000 2.715 106 Y HA 0.062 4.612 4.550 0.000 0.000 0.255 106 Y C 0.603 176.286 175.900 -0.362 0.000 1.139 106 Y CA -0.651 57.197 58.100 -0.420 0.000 1.151 106 Y CB 0.118 38.171 38.460 -0.679 0.000 1.201 106 Y HN 0.143 nan 8.280 nan 0.000 0.556 107 Y N -1.245 118.814 120.300 -0.402 0.000 2.544 107 Y HA 0.190 4.740 4.550 -0.000 0.000 0.286 107 Y C 1.488 177.235 175.900 -0.256 0.000 1.141 107 Y CA 0.069 57.873 58.100 -0.493 0.000 1.299 107 Y CB -0.056 37.970 38.460 -0.725 0.000 1.030 107 Y HN -0.201 nan 8.280 nan 0.000 0.543 108 K N 0.633 120.548 120.400 -0.809 0.000 2.366 108 K HA 0.083 4.403 4.320 0.000 0.000 0.198 108 K C 0.101 176.508 176.600 -0.322 0.000 1.044 108 K CA 0.529 56.402 56.287 -0.691 0.000 0.973 108 K CB -0.319 31.827 32.500 -0.590 0.000 0.767 108 K HN 0.247 nan 8.250 nan 0.000 0.475 109 T N 2.518 116.945 114.554 -0.212 0.000 2.779 109 T HA 0.002 4.352 4.350 0.000 0.000 0.296 109 T C 1.150 175.808 174.700 -0.071 0.000 0.938 109 T CA -0.149 61.895 62.100 -0.093 0.000 1.119 109 T CB 0.935 69.801 68.868 -0.004 0.000 0.891 109 T HN 0.203 nan 8.240 nan 0.000 0.526 110 N N 3.958 122.626 118.700 -0.052 0.000 2.027 110 N HA -0.252 4.488 4.740 0.000 0.000 0.200 110 N C 2.043 177.554 175.510 0.001 0.000 1.042 110 N CA 2.736 55.770 53.050 -0.026 0.000 0.871 110 N CB -0.340 38.137 38.487 -0.016 0.000 1.063 110 N HN 0.578 nan 8.380 nan 0.000 0.438 111 S N -0.292 115.416 115.700 0.014 0.000 2.343 111 S HA -0.123 4.347 4.470 0.000 0.000 0.219 111 S C 2.147 176.779 174.600 0.053 0.000 1.033 111 S CA 1.314 59.535 58.200 0.035 0.000 1.014 111 S CB -0.882 62.341 63.200 0.038 0.000 0.915 111 S HN 0.293 nan 8.310 nan 0.000 0.435 112 I N 3.724 124.324 120.570 0.050 0.000 2.145 112 I HA -0.223 3.947 4.170 0.000 0.000 0.244 112 I C 2.520 178.695 176.117 0.096 0.000 1.075 112 I CA 1.617 62.966 61.300 0.082 0.000 1.332 112 I CB -1.217 36.791 38.000 0.015 0.000 1.033 112 I HN 0.398 nan 8.210 nan 0.000 0.410 113 N N 0.241 118.962 118.700 0.034 0.000 2.149 113 N HA -0.198 4.542 4.740 0.000 0.000 0.188 113 N C 1.775 177.356 175.510 0.119 0.000 1.019 113 N CA 1.499 54.575 53.050 0.043 0.000 0.857 113 N CB 0.001 38.480 38.487 -0.013 0.000 0.997 113 N HN 0.446 nan 8.380 nan 0.000 0.426 114 E N 0.059 120.315 120.200 0.093 0.000 2.028 114 E HA -0.133 4.217 4.350 0.000 0.000 0.190 114 E C 1.827 178.498 176.600 0.119 0.000 0.984 114 E CA 0.949 57.408 56.400 0.099 0.000 0.800 114 E CB -0.024 29.718 29.700 0.070 0.000 0.758 114 E HN 0.399 nan 8.360 nan 0.000 0.448 115 K N 0.282 120.751 120.400 0.116 0.000 2.074 115 K HA -0.200 4.120 4.320 0.000 0.000 0.209 115 K C 2.124 178.820 176.600 0.161 0.000 1.048 115 K CA 1.394 57.753 56.287 0.121 0.000 0.926 115 K CB -0.199 32.372 32.500 0.119 0.000 0.713 115 K HN 0.040 nan 8.250 nan 0.000 0.444 116 M N 1.603 121.333 119.600 0.217 0.000 2.086 116 M HA -0.149 4.331 4.480 0.000 0.000 0.261 116 M C 1.326 177.799 176.300 0.287 0.000 1.067 116 M CA 1.796 57.278 55.300 0.303 0.000 1.116 116 M CB -0.349 32.504 32.600 0.421 0.000 1.348 116 M HN 0.150 nan 8.290 nan 0.000 0.407 117 N N -1.067 117.790 118.700 0.261 0.000 2.331 117 N HA -0.122 4.618 4.740 0.000 0.000 0.180 117 N C 1.365 176.971 175.510 0.160 0.000 1.019 117 N CA 0.793 53.973 53.050 0.217 0.000 0.881 117 N CB 0.000 38.607 38.487 0.199 0.000 0.972 117 N HN 0.365 nan 8.380 nan 0.000 0.435 118 K N 0.640 121.123 120.400 0.138 0.000 2.148 118 K HA -0.028 4.292 4.320 0.000 0.000 0.204 118 K C 1.735 178.395 176.600 0.100 0.000 1.050 118 K CA 0.691 57.038 56.287 0.099 0.000 0.942 118 K CB 0.059 32.605 32.500 0.078 0.000 0.724 118 K HN 0.164 nan 8.250 nan 0.000 0.446 119 L N 0.442 121.755 121.223 0.150 0.000 2.049 119 L HA -0.125 4.215 4.340 0.000 0.000 0.203 119 L C 2.324 179.390 176.870 0.325 0.000 1.074 119 L CA 1.029 55.992 54.840 0.205 0.000 0.749 119 L CB -0.240 41.980 42.059 0.269 0.000 0.907 119 L HN 0.080 nan 8.230 nan 0.000 0.439 120 E N 0.528 120.897 120.200 0.283 0.000 2.187 120 E HA -0.247 4.103 4.350 0.000 0.000 0.199 120 E C 1.763 178.526 176.600 0.272 0.000 1.004 120 E CA 1.615 58.172 56.400 0.262 0.000 0.813 120 E CB -0.062 29.714 29.700 0.126 0.000 0.736 120 E HN 0.446 nan 8.360 nan 0.000 0.468 121 N N -0.477 118.329 118.700 0.176 0.000 2.051 121 N HA -0.155 4.585 4.740 0.000 0.000 0.192 121 N C 1.540 177.088 175.510 0.064 0.000 1.049 121 N CA 0.957 54.077 53.050 0.117 0.000 0.845 121 N CB -0.034 38.497 38.487 0.072 0.000 1.031 121 N HN -0.035 nan 8.380 nan 0.000 0.425 122 K N 0.795 121.162 120.400 -0.055 0.000 2.148 122 K HA -0.242 4.078 4.320 0.000 0.000 0.213 122 K C 1.867 178.276 176.600 -0.318 0.000 1.050 122 K CA 1.656 57.798 56.287 -0.242 0.000 0.932 122 K CB -0.869 31.373 32.500 -0.429 0.000 0.717 122 K HN 0.417 nan 8.250 nan 0.000 0.462 123 Y N 0.969 121.281 120.300 0.019 0.000 2.084 123 Y HA -0.127 4.423 4.550 -0.000 0.000 0.279 123 Y C 2.505 178.506 175.900 0.168 0.000 1.119 123 Y CA 0.807 58.959 58.100 0.086 0.000 1.101 123 Y CB -0.595 37.863 38.460 -0.003 0.000 0.989 123 Y HN -0.109 nan 8.280 nan 0.000 0.484 124 I N 0.644 121.419 120.570 0.342 0.000 2.229 124 I HA -0.371 3.799 4.170 0.000 0.000 0.250 124 I C 2.044 178.333 176.117 0.288 0.000 1.096 124 I CA 2.157 63.660 61.300 0.340 0.000 1.358 124 I CB -1.443 36.719 38.000 0.269 0.000 1.047 124 I HN 0.331 nan 8.210 nan 0.000 0.422 125 D N 0.866 121.368 120.400 0.172 0.000 2.172 125 D HA -0.207 4.433 4.640 0.000 0.000 0.196 125 D C 2.156 178.515 176.300 0.097 0.000 0.999 125 D CA 1.844 55.911 54.000 0.112 0.000 0.856 125 D CB 0.149 40.951 40.800 0.004 0.000 0.934 125 D HN 0.371 nan 8.370 nan 0.000 0.453 126 A N -0.810 122.003 122.820 -0.013 0.000 1.858 126 A HA -0.159 4.161 4.320 0.000 0.000 0.216 126 A C 2.087 179.502 177.584 -0.281 0.000 1.190 126 A CA 1.410 53.319 52.037 -0.213 0.000 0.617 126 A CB -1.266 17.381 19.000 -0.589 0.000 0.827 126 A HN 0.420 nan 8.150 nan 0.000 0.443 127 Y N -0.834 119.348 120.300 -0.198 0.000 2.224 127 Y HA -0.206 4.344 4.550 0.000 0.000 0.289 127 Y C 2.556 178.483 175.900 0.045 0.000 1.146 127 Y CA 1.550 59.549 58.100 -0.169 0.000 1.182 127 Y CB -0.519 37.965 38.460 0.040 0.000 0.983 127 Y HN 0.517 nan 8.280 nan 0.000 0.524 128 H N -0.220 118.999 119.070 0.248 0.000 2.267 128 H HA -0.151 4.405 4.556 0.000 0.000 0.297 128 H C 2.297 177.746 175.328 0.202 0.000 1.080 128 H CA 2.130 58.334 56.048 0.261 0.000 1.278 128 H CB -0.378 29.489 29.762 0.176 0.000 1.365 128 H HN 0.160 nan 8.280 nan 0.000 0.489 129 V N 1.331 121.442 119.914 0.327 0.000 2.469 129 V HA -0.249 3.871 4.120 0.000 0.000 0.251 129 V C 2.879 179.085 176.094 0.187 0.000 1.064 129 V CA 1.743 64.177 62.300 0.224 0.000 1.066 129 V CB -0.526 31.380 31.823 0.138 0.000 0.667 129 V HN 0.342 nan 8.190 nan 0.000 0.461 130 I N -1.385 119.255 120.570 0.115 0.000 2.286 130 I HA -0.159 4.011 4.170 0.000 0.000 0.245 130 I C 2.286 178.569 176.117 0.278 0.000 1.104 130 I CA 1.476 62.841 61.300 0.108 0.000 1.397 130 I CB -0.342 37.624 38.000 -0.056 0.000 1.072 130 I HN 0.211 nan 8.210 nan 0.000 0.417 131 F N 1.295 121.459 119.950 0.356 0.000 2.113 131 F HA -0.166 4.361 4.527 0.000 0.000 0.297 131 F C 2.561 178.618 175.800 0.430 0.000 1.103 131 F CA 1.375 59.622 58.000 0.412 0.000 1.248 131 F CB -0.813 38.227 39.000 0.067 0.000 0.999 131 F HN -0.061 nan 8.300 nan 0.000 0.475 132 K N 0.574 121.236 120.400 0.436 0.000 1.991 132 K HA -0.261 4.059 4.320 0.000 0.000 0.212 132 K C 2.098 178.831 176.600 0.223 0.000 1.049 132 K CA 1.966 58.432 56.287 0.298 0.000 0.932 132 K CB -0.342 32.330 32.500 0.287 0.000 0.717 132 K HN 0.025 nan 8.250 nan 0.000 0.441 133 E N -0.313 119.998 120.200 0.186 0.000 2.171 133 E HA -0.135 4.215 4.350 0.000 0.000 0.197 133 E C 1.712 178.306 176.600 -0.009 0.000 0.997 133 E CA 1.626 58.076 56.400 0.083 0.000 0.810 133 E CB -0.469 29.276 29.700 0.075 0.000 0.738 133 E HN 0.556 nan 8.360 nan 0.000 0.467 134 G N 0.103 108.915 108.800 0.021 0.000 2.403 134 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 134 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 134 G C 1.574 176.130 174.900 -0.574 0.000 1.154 134 G CA 0.559 45.349 45.100 -0.516 0.000 0.784 134 G HN 0.177 nan 8.290 nan 0.000 0.538 135 N N 0.945 119.601 118.700 -0.073 0.000 2.058 135 N HA -0.093 4.647 4.740 0.000 0.000 0.191 135 N C 2.073 177.549 175.510 -0.057 0.000 1.037 135 N CA 1.396 54.450 53.050 0.008 0.000 0.848 135 N CB -0.436 38.147 38.487 0.159 0.000 1.021 135 N HN 0.389 nan 8.380 nan 0.000 0.422 136 L N -1.377 119.829 121.223 -0.029 0.000 2.675 136 L HA 0.278 4.619 4.340 0.000 0.000 0.239 136 L C 0.638 177.467 176.870 -0.069 0.000 1.151 136 L CA 0.995 55.816 54.840 -0.031 0.000 0.905 136 L CB -0.425 41.634 42.059 0.001 0.000 1.057 136 L HN -0.042 nan 8.230 nan 0.000 0.435 137 N N 0.511 119.131 118.700 -0.133 0.000 2.170 137 N HA 0.177 4.917 4.740 0.000 0.000 0.222 137 N C 1.116 176.519 175.510 -0.179 0.000 1.218 137 N CA 0.694 53.656 53.050 -0.147 0.000 0.889 137 N CB 1.064 39.446 38.487 -0.176 0.000 1.083 137 N HN 0.457 nan 8.380 nan 0.000 0.520 138 G N 1.831 110.525 108.800 -0.177 0.000 2.258 138 G HA2 -0.299 3.661 3.960 0.000 0.000 0.274 138 G HA3 -0.299 3.661 3.960 0.000 0.000 0.274 138 G C 0.702 175.478 174.900 -0.208 0.000 1.021 138 G CA 0.569 45.578 45.100 -0.150 0.000 0.798 138 G HN 0.464 nan 8.290 nan 0.000 0.507 139 E N -1.894 118.042 120.200 -0.439 0.000 2.442 139 E HA 0.264 4.614 4.350 0.000 0.000 0.195 139 E C 0.775 177.230 176.600 -0.242 0.000 1.030 139 E CA 0.856 56.958 56.400 -0.495 0.000 0.869 139 E CB 0.175 29.291 29.700 -0.973 0.000 0.857 139 E HN 0.931 nan 8.360 nan 0.000 0.505 140 W N -1.859 119.451 121.300 0.017 0.000 3.027 140 W HA 0.367 5.027 4.660 -0.000 0.000 0.363 140 W C -1.486 175.027 176.519 -0.010 0.000 1.029 140 W CA -1.024 56.319 57.345 -0.004 0.000 1.062 140 W CB 0.252 29.707 29.460 -0.009 0.000 1.483 140 W HN -0.331 nan 8.180 nan 0.000 0.553 141 S N 1.715 117.607 115.700 0.319 0.000 2.707 141 S HA 0.709 5.179 4.470 0.000 0.000 0.303 141 S C -1.310 173.349 174.600 0.099 0.000 1.132 141 S CA -0.591 57.719 58.200 0.183 0.000 1.046 141 S CB 0.029 63.278 63.200 0.081 0.000 1.004 141 S HN 0.417 nan 8.310 nan 0.000 0.483 142 I N 6.196 126.814 120.570 0.080 0.000 2.354 142 I HA 0.271 4.441 4.170 0.000 0.000 0.292 142 I C 1.590 177.659 176.117 -0.079 0.000 0.989 142 I CA -0.704 60.546 61.300 -0.084 0.000 1.188 142 I CB 1.231 39.108 38.000 -0.205 0.000 1.342 142 I HN 0.787 nan 8.210 nan 0.000 0.457 143 N N 5.507 124.140 118.700 -0.111 0.000 2.003 143 N HA -0.230 4.510 4.740 0.000 0.000 0.198 143 N C 0.210 175.673 175.510 -0.078 0.000 1.073 143 N CA 1.433 54.432 53.050 -0.085 0.000 0.875 143 N CB -0.171 38.257 38.487 -0.100 0.000 1.074 143 N HN 0.646 nan 8.380 nan 0.000 0.435 144 D N -0.273 120.063 120.400 -0.107 0.000 2.446 144 D HA 0.310 4.950 4.640 0.000 0.000 0.251 144 D C 0.849 177.061 176.300 -0.146 0.000 1.137 144 D CA -0.524 53.421 54.000 -0.091 0.000 0.890 144 D CB 1.441 42.204 40.800 -0.062 0.000 1.071 144 D HN 0.005 nan 8.370 nan 0.000 0.528 145 V N 4.005 123.822 119.914 -0.162 0.000 2.250 145 V HA -0.382 3.738 4.120 0.000 0.000 0.253 145 V C 1.795 177.742 176.094 -0.244 0.000 1.065 145 V CA 2.222 64.373 62.300 -0.247 0.000 1.039 145 V CB -0.711 30.961 31.823 -0.251 0.000 0.647 145 V HN 0.609 nan 8.190 nan 0.000 0.446 146 N N 0.077 118.670 118.700 -0.179 0.000 2.132 146 N HA -0.186 4.554 4.740 0.000 0.000 0.191 146 N C 1.718 177.213 175.510 -0.025 0.000 1.015 146 N CA 1.761 54.783 53.050 -0.047 0.000 0.864 146 N CB -0.537 37.983 38.487 0.055 0.000 1.006 146 N HN 0.575 nan 8.380 nan 0.000 0.430 147 A N 0.398 123.180 122.820 -0.063 0.000 1.828 147 A HA -0.089 4.231 4.320 0.000 0.000 0.215 147 A C 2.380 179.917 177.584 -0.078 0.000 1.203 147 A CA 1.588 53.590 52.037 -0.057 0.000 0.614 147 A CB -1.084 17.872 19.000 -0.074 0.000 0.844 147 A HN 0.075 nan 8.150 nan 0.000 0.445 148 V N 0.468 120.275 119.914 -0.179 0.000 2.370 148 V HA -0.294 3.826 4.120 0.000 0.000 0.252 148 V C 2.792 178.822 176.094 -0.106 0.000 1.068 148 V CA 2.470 64.623 62.300 -0.246 0.000 1.061 148 V CB -0.984 30.453 31.823 -0.643 0.000 0.656 148 V HN 0.574 nan 8.190 nan 0.000 0.455 149 S N -0.782 114.904 115.700 -0.024 0.000 2.368 149 S HA -0.206 4.264 4.470 0.000 0.000 0.225 149 S C 1.964 176.606 174.600 0.070 0.000 1.030 149 S CA 1.509 59.846 58.200 0.229 0.000 0.999 149 S CB -0.248 63.117 63.200 0.275 0.000 0.844 149 S HN 0.632 nan 8.310 nan 0.000 0.459 150 K N 0.544 120.970 120.400 0.044 0.000 2.155 150 K HA 0.049 4.369 4.320 0.000 0.000 0.203 150 K C 1.824 178.414 176.600 -0.016 0.000 1.052 150 K CA 0.765 57.066 56.287 0.024 0.000 0.948 150 K CB -0.153 32.365 32.500 0.030 0.000 0.728 150 K HN 0.263 nan 8.250 nan 0.000 0.448 151 I N 1.382 121.953 120.570 0.002 0.000 2.163 151 I HA -0.207 3.963 4.170 0.000 0.000 0.240 151 I C 2.536 178.624 176.117 -0.047 0.000 1.081 151 I CA 1.276 62.598 61.300 0.036 0.000 1.353 151 I CB -1.573 36.518 38.000 0.150 0.000 1.054 151 I HN 0.072 nan 8.210 nan 0.000 0.407 152 A N 1.425 124.166 122.820 -0.132 0.000 1.852 152 A HA -0.257 4.063 4.320 0.000 0.000 0.217 152 A C 2.626 179.888 177.584 -0.537 0.000 1.215 152 A CA 3.047 54.833 52.037 -0.417 0.000 0.641 152 A CB -1.289 17.448 19.000 -0.438 0.000 0.838 152 A HN 0.439 nan 8.150 nan 0.000 0.450 153 A N -0.146 122.232 122.820 -0.737 0.000 1.881 153 A HA -0.306 4.014 4.320 0.000 0.000 0.219 153 A C 2.001 179.550 177.584 -0.058 0.000 1.215 153 A CA 2.164 54.032 52.037 -0.281 0.000 0.648 153 A CB -0.940 18.078 19.000 0.030 0.000 0.832 153 A HN 0.655 nan 8.150 nan 0.000 0.455 154 N N -0.199 118.460 118.700 -0.068 0.000 2.244 154 N HA -0.078 4.662 4.740 0.000 0.000 0.183 154 N C 1.907 177.379 175.510 -0.063 0.000 1.016 154 N CA 1.337 54.363 53.050 -0.039 0.000 0.866 154 N CB -0.343 38.127 38.487 -0.028 0.000 0.980 154 N HN 0.531 nan 8.380 nan 0.000 0.430 155 A N 0.726 123.475 122.820 -0.119 0.000 1.872 155 A HA -0.016 4.304 4.320 0.000 0.000 0.214 155 A C 2.506 179.867 177.584 -0.371 0.000 1.187 155 A CA 0.842 52.755 52.037 -0.207 0.000 0.614 155 A CB -0.663 18.230 19.000 -0.179 0.000 0.826 155 A HN 0.070 nan 8.150 nan 0.000 0.442 156 V N 1.281 120.974 119.914 -0.367 0.000 2.407 156 V HA -0.236 3.884 4.120 0.000 0.000 0.248 156 V C 2.477 178.479 176.094 -0.153 0.000 1.055 156 V CA 2.082 64.182 62.300 -0.332 0.000 1.049 156 V CB -0.923 30.836 31.823 -0.106 0.000 0.662 156 V HN 0.666 nan 8.190 nan 0.000 0.455 157 N N 0.820 119.515 118.700 -0.009 0.000 2.289 157 N HA -0.131 4.609 4.740 0.000 0.000 0.184 157 N C 1.826 177.318 175.510 -0.030 0.000 1.016 157 N CA 1.630 54.724 53.050 0.073 0.000 0.872 157 N CB -0.160 38.368 38.487 0.069 0.000 0.973 157 N HN 0.513 nan 8.380 nan 0.000 0.433 158 G N 0.309 109.097 108.800 -0.019 0.000 2.430 158 G HA2 -0.050 3.910 3.960 0.000 0.000 0.216 158 G HA3 -0.050 3.910 3.960 0.000 0.000 0.216 158 G C 1.754 176.728 174.900 0.123 0.000 1.146 158 G CA 0.125 45.312 45.100 0.145 0.000 0.793 158 G HN 0.308 nan 8.290 nan 0.000 0.537 159 I N 0.334 120.848 120.570 -0.093 0.000 2.353 159 I HA -0.088 4.082 4.170 0.000 0.000 0.248 159 I C 2.662 178.683 176.117 -0.159 0.000 1.119 159 I CA 0.265 61.488 61.300 -0.128 0.000 1.417 159 I CB -0.023 37.820 38.000 -0.262 0.000 1.078 159 I HN 0.001 nan 8.210 nan 0.000 0.421 160 V N 0.697 120.480 119.914 -0.217 0.000 2.307 160 V HA -0.252 3.868 4.120 0.000 0.000 0.245 160 V C 2.576 178.419 176.094 -0.417 0.000 1.045 160 V CA 2.504 64.609 62.300 -0.325 0.000 1.024 160 V CB -0.810 30.827 31.823 -0.309 0.000 0.651 160 V HN 0.621 nan 8.190 nan 0.000 0.449 161 T N -3.129 111.240 114.554 -0.308 0.000 3.100 161 T HA 0.065 4.415 4.350 0.000 0.000 0.253 161 T C 1.004 175.436 174.700 -0.447 0.000 1.118 161 T CA 0.520 62.423 62.100 -0.327 0.000 1.058 161 T CB -0.346 68.254 68.868 -0.446 0.000 0.953 161 T HN 0.398 nan 8.240 nan 0.000 0.515 162 F N 1.894 121.813 119.950 -0.052 0.000 2.654 162 F HA 0.292 4.819 4.527 0.000 0.000 0.303 162 F C 1.672 177.445 175.800 -0.044 0.000 1.099 162 F CA -0.360 57.623 58.000 -0.030 0.000 1.270 162 F CB 0.884 39.859 39.000 -0.041 0.000 1.024 162 F HN 0.319 nan 8.300 nan 0.000 0.548 163 T N -5.251 109.317 114.554 0.024 0.000 3.170 163 T HA 0.081 4.431 4.350 0.000 0.000 0.288 163 T C 1.124 175.799 174.700 -0.041 0.000 0.992 163 T CA -0.040 62.055 62.100 -0.008 0.000 0.909 163 T CB -0.546 68.292 68.868 -0.051 0.000 1.133 163 T HN 0.133 nan 8.240 nan 0.000 0.530 164 H N 2.280 121.333 119.070 -0.027 0.000 2.566 164 H HA -0.007 4.549 4.556 0.000 0.000 0.285 164 H C 1.962 177.275 175.328 -0.024 0.000 1.041 164 H CA 1.330 57.351 56.048 -0.044 0.000 1.207 164 H CB 0.344 30.065 29.762 -0.068 0.000 1.353 164 H HN 0.785 nan 8.280 nan 0.000 0.604 165 E N 0.691 120.946 120.200 0.091 0.000 2.033 165 E HA -0.064 4.286 4.350 0.000 0.000 0.194 165 E C 0.596 177.218 176.600 0.036 0.000 0.960 165 E CA -0.092 56.344 56.400 0.059 0.000 0.842 165 E CB -0.351 29.378 29.700 0.050 0.000 0.816 165 E HN 0.354 nan 8.360 nan 0.000 0.468 166 Q N 1.819 121.633 119.800 0.023 0.000 2.593 166 Q HA -0.089 4.251 4.340 0.000 0.000 0.285 166 Q C 0.188 176.193 176.000 0.009 0.000 1.185 166 Q CA 0.572 56.383 55.803 0.013 0.000 1.012 166 Q CB -0.173 28.570 28.738 0.007 0.000 1.322 166 Q HN 0.392 nan 8.270 nan 0.000 0.500 167 N N -0.606 118.097 118.700 0.006 0.000 2.503 167 N HA 0.014 4.754 4.740 0.000 0.000 0.267 167 N C 0.256 175.763 175.510 -0.004 0.000 1.214 167 N CA -0.151 52.901 53.050 0.003 0.000 0.959 167 N CB 0.560 39.049 38.487 0.004 0.000 1.142 167 N HN 0.714 nan 8.380 nan 0.000 0.455 168 I N 0.486 121.052 120.570 -0.007 0.000 2.264 168 I HA -0.291 3.879 4.170 0.000 0.000 0.248 168 I C 1.731 177.841 176.117 -0.013 0.000 1.111 168 I CA 1.285 62.575 61.300 -0.017 0.000 1.382 168 I CB -0.314 37.676 38.000 -0.017 0.000 1.060 168 I HN 0.757 nan 8.210 nan 0.000 0.418 169 N N 0.703 119.401 118.700 -0.004 0.000 2.205 169 N HA -0.267 4.474 4.740 0.000 0.000 0.186 169 N C 1.861 177.373 175.510 0.004 0.000 1.015 169 N CA 1.412 54.463 53.050 0.001 0.000 0.862 169 N CB -0.071 38.418 38.487 0.004 0.000 0.986 169 N HN 0.274 nan 8.380 nan 0.000 0.429 170 E N 0.339 120.541 120.200 0.002 0.000 2.158 170 E HA -0.009 4.341 4.350 0.000 0.000 0.191 170 E C 1.834 178.435 176.600 0.002 0.000 0.982 170 E CA 0.480 56.884 56.400 0.006 0.000 0.823 170 E CB 0.065 29.769 29.700 0.006 0.000 0.766 170 E HN 0.422 nan 8.360 nan 0.000 0.468 171 R N 0.406 120.898 120.500 -0.013 0.000 2.066 171 R HA -0.053 4.288 4.340 0.000 0.000 0.232 171 R C 2.444 178.733 176.300 -0.019 0.000 1.131 171 R CA 1.034 57.115 56.100 -0.032 0.000 0.955 171 R CB -0.397 29.863 30.300 -0.067 0.000 0.851 171 R HN 0.206 nan 8.270 nan 0.000 0.432 172 I N 1.434 121.996 120.570 -0.012 0.000 2.194 172 I HA -0.308 3.862 4.170 0.000 0.000 0.246 172 I C 2.472 178.611 176.117 0.036 0.000 1.093 172 I CA 1.492 62.796 61.300 0.007 0.000 1.355 172 I CB -0.771 37.235 38.000 0.010 0.000 1.046 172 I HN 0.217 nan 8.210 nan 0.000 0.413 173 K N 1.209 121.628 120.400 0.032 0.000 2.026 173 K HA -0.151 4.169 4.320 0.000 0.000 0.208 173 K C 2.274 178.916 176.600 0.070 0.000 1.048 173 K CA 1.209 57.525 56.287 0.047 0.000 0.929 173 K CB -0.048 32.472 32.500 0.035 0.000 0.713 173 K HN 0.220 nan 8.250 nan 0.000 0.439 174 L N 0.130 121.387 121.223 0.058 0.000 2.027 174 L HA -0.168 4.172 4.340 0.000 0.000 0.206 174 L C 2.640 179.583 176.870 0.121 0.000 1.074 174 L CA 0.953 55.840 54.840 0.077 0.000 0.745 174 L CB -0.363 41.722 42.059 0.043 0.000 0.898 174 L HN 0.302 nan 8.230 nan 0.000 0.433 175 M N 0.224 119.876 119.600 0.087 0.000 2.202 175 M HA -0.202 4.278 4.480 0.000 0.000 0.262 175 M C 1.864 178.299 176.300 0.226 0.000 1.063 175 M CA 1.711 57.083 55.300 0.120 0.000 1.097 175 M CB -0.531 32.086 32.600 0.029 0.000 1.382 175 M HN 0.141 nan 8.290 nan 0.000 0.413 176 N N -0.048 118.776 118.700 0.207 0.000 2.171 176 N HA -0.134 4.606 4.740 0.000 0.000 0.184 176 N C 1.668 177.371 175.510 0.322 0.000 1.021 176 N CA 1.113 54.345 53.050 0.302 0.000 0.854 176 N CB -0.349 38.254 38.487 0.195 0.000 0.994 176 N HN 0.271 nan 8.380 nan 0.000 0.426 177 K N 0.810 121.347 120.400 0.228 0.000 2.057 177 K HA -0.070 4.250 4.320 0.000 0.000 0.207 177 K C 1.884 178.613 176.600 0.215 0.000 1.049 177 K CA 0.801 57.209 56.287 0.201 0.000 0.931 177 K CB -0.764 31.828 32.500 0.153 0.000 0.714 177 K HN 0.096 nan 8.250 nan 0.000 0.440 178 F N 0.952 120.975 119.950 0.121 0.000 2.025 178 F HA -0.244 4.283 4.527 -0.000 0.000 0.297 178 F C 2.062 177.959 175.800 0.163 0.000 1.132 178 F CA 2.237 60.306 58.000 0.114 0.000 1.191 178 F CB -0.943 38.084 39.000 0.046 0.000 0.963 178 F HN 0.013 nan 8.300 nan 0.000 0.481 179 S N -0.083 115.633 115.700 0.027 0.000 2.407 179 S HA -0.329 4.141 4.470 0.000 0.000 0.235 179 S C 1.974 176.511 174.600 -0.106 0.000 1.036 179 S CA 1.616 59.743 58.200 -0.121 0.000 1.013 179 S CB -0.560 62.471 63.200 -0.281 0.000 0.820 179 S HN 0.627 nan 8.310 nan 0.000 0.476 180 Q N 0.316 120.179 119.800 0.106 0.000 1.994 180 Q HA -0.073 4.267 4.340 0.000 0.000 0.198 180 Q C 2.074 178.116 176.000 0.069 0.000 0.976 180 Q CA 1.110 57.033 55.803 0.200 0.000 0.828 180 Q CB -0.132 28.782 28.738 0.294 0.000 0.894 180 Q HN 0.377 nan 8.270 nan 0.000 0.432 181 I N 0.744 121.332 120.570 0.030 0.000 2.113 181 I HA -0.308 3.862 4.170 0.000 0.000 0.242 181 I C 2.303 178.380 176.117 -0.066 0.000 1.064 181 I CA 1.531 62.827 61.300 -0.007 0.000 1.320 181 I CB -1.418 36.588 38.000 0.009 0.000 1.028 181 I HN 0.288 nan 8.210 nan 0.000 0.406 182 F N 1.152 120.887 119.950 -0.358 0.000 2.031 182 F HA -0.261 4.266 4.527 0.000 0.000 0.295 182 F C 2.475 178.097 175.800 -0.297 0.000 1.133 182 F CA 1.508 59.272 58.000 -0.392 0.000 1.188 182 F CB -0.488 38.103 39.000 -0.681 0.000 0.974 182 F HN -0.084 nan 8.300 nan 0.000 0.473 183 L N 1.118 122.342 121.223 0.002 0.000 2.137 183 L HA -0.312 4.028 4.340 0.000 0.000 0.213 183 L C 2.193 178.989 176.870 -0.123 0.000 1.085 183 L CA 1.776 56.531 54.840 -0.141 0.000 0.760 183 L CB -1.265 40.763 42.059 -0.051 0.000 0.893 183 L HN 0.324 nan 8.230 nan 0.000 0.434 184 N N -0.301 118.356 118.700 -0.071 0.000 2.171 184 N HA -0.100 4.640 4.740 0.000 0.000 0.184 184 N C 1.507 176.947 175.510 -0.118 0.000 1.021 184 N CA 1.244 54.269 53.050 -0.043 0.000 0.854 184 N CB -0.158 38.328 38.487 -0.003 0.000 0.994 184 N HN 0.404 nan 8.380 nan 0.000 0.426 185 G N 1.329 110.004 108.800 -0.209 0.000 3.262 185 G HA2 0.180 4.140 3.960 0.000 0.000 0.222 185 G HA3 0.180 4.140 3.960 0.000 0.000 0.222 185 G C 0.528 175.232 174.900 -0.327 0.000 1.269 185 G CA -0.027 44.922 45.100 -0.252 0.000 1.032 185 G HN 0.164 nan 8.290 nan 0.000 0.502 186 L N 0.000 121.048 121.223 -0.291 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.661 54.840 -0.299 0.000 0.813 186 L CB 0.000 41.801 42.059 -0.429 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502