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 3o92_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKALISIDYT EDFVADSGKL TAGAPAQAIS DAISKVTRLA FERGDYIFFT DATA SEQUENCE IDAHEENDCF HPESKLFPPH NLIGTSGRNL YGDLGIFYQE HGSDSRVFWM DATA SEQUENCE DKRHYSAFSG TDLDIRLRER RVSTVILTGV LTDIXVLHTA IDAYNLGYDI DATA SEQUENCE EIVKPAVASI WPENHQFALG HFKNTLGAKL VDENLNELF 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.797 174.700 0.162 0.000 1.109 2 T CA 0.000 62.186 62.100 0.143 0.000 1.349 2 T CB 0.000 nan 68.868 nan 0.000 0.612 3 K N 0.854 121.346 120.400 0.152 0.000 2.328 3 K HA 0.827 5.147 4.320 -0.000 0.000 0.246 3 K C -1.327 175.408 176.600 0.224 0.000 0.955 3 K CA -0.823 55.551 56.287 0.145 0.000 0.817 3 K CB 2.607 35.150 32.500 0.071 0.000 1.208 3 K HN 0.674 nan 8.250 nan 0.000 0.432 4 A N 2.432 125.372 122.820 0.199 0.000 2.356 4 A HA 0.501 4.821 4.320 -0.000 0.000 0.310 4 A C -1.341 176.323 177.584 0.133 0.000 1.075 4 A CA -0.724 51.474 52.037 0.270 0.000 0.746 4 A CB 0.844 20.035 19.000 0.318 0.000 1.221 4 A HN 0.732 nan 8.150 nan 0.000 0.443 5 L N 3.892 125.192 121.223 0.128 0.000 2.292 5 L HA 0.544 4.884 4.340 -0.000 0.000 0.284 5 L C -0.993 175.879 176.870 0.004 0.000 1.065 5 L CA -0.650 54.199 54.840 0.015 0.000 0.806 5 L CB 0.594 42.627 42.059 -0.043 0.000 1.175 5 L HN 0.538 nan 8.230 nan 0.000 0.431 6 I N 4.062 124.589 120.570 -0.073 0.000 2.339 6 I HA 0.232 4.402 4.170 -0.000 0.000 0.290 6 I C 0.119 176.137 176.117 -0.166 0.000 0.994 6 I CA -0.168 61.063 61.300 -0.114 0.000 1.191 6 I CB 1.165 39.063 38.000 -0.169 0.000 1.343 6 I HN 0.511 nan 8.210 nan 0.000 0.458 7 S N 7.696 123.256 115.700 -0.233 0.000 2.461 7 S HA 0.596 5.066 4.470 -0.000 0.000 0.322 7 S C -0.365 174.183 174.600 -0.088 0.000 1.063 7 S CA -0.515 57.563 58.200 -0.203 0.000 1.120 7 S CB -0.066 62.895 63.200 -0.399 0.000 0.968 7 S HN 0.402 nan 8.310 nan 0.000 0.467 8 I N 4.416 124.948 120.570 -0.064 0.000 2.307 8 I HA 0.289 4.459 4.170 -0.000 0.000 0.289 8 I C -0.043 176.035 176.117 -0.065 0.000 1.021 8 I CA -0.406 60.849 61.300 -0.074 0.000 1.224 8 I CB 0.936 38.887 38.000 -0.082 0.000 1.376 8 I HN 0.564 nan 8.210 nan 0.000 0.470 9 D N 3.781 124.128 120.400 -0.088 0.000 2.811 9 D HA -0.289 4.350 4.640 -0.000 0.000 0.231 9 D C -0.146 176.148 176.300 -0.011 0.000 1.157 9 D CA 1.050 54.958 54.000 -0.153 0.000 0.716 9 D CB -1.137 39.300 40.800 -0.605 0.000 1.077 9 D HN 0.505 nan 8.370 nan 0.000 0.428 10 Y N 1.205 121.510 120.300 0.009 0.000 2.724 10 Y HA 0.233 4.783 4.550 -0.000 0.000 0.354 10 Y C 0.986 176.997 175.900 0.185 0.000 1.270 10 Y CA 0.234 58.386 58.100 0.087 0.000 1.902 10 Y CB -0.246 38.278 38.460 0.108 0.000 1.981 10 Y HN 0.028 nan 8.280 nan 0.000 0.428 11 T N -2.678 111.939 114.554 0.106 0.000 2.927 11 T HA 0.293 4.642 4.350 -0.000 0.000 0.286 11 T C 1.012 175.759 174.700 0.078 0.000 1.040 11 T CA -0.799 61.397 62.100 0.161 0.000 1.010 11 T CB 1.435 70.456 68.868 0.255 0.000 1.177 11 T HN 0.427 nan 8.240 nan 0.000 0.546 12 E N 0.317 120.586 120.200 0.116 0.000 2.118 12 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 12 E C 1.270 177.859 176.600 -0.018 0.000 0.992 12 E CA 1.331 57.786 56.400 0.092 0.000 0.804 12 E CB -0.150 29.616 29.700 0.111 0.000 0.741 12 E HN 0.608 nan 8.360 nan 0.000 0.458 13 D N -0.240 120.130 120.400 -0.049 0.000 2.219 13 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 13 D C 1.340 177.434 176.300 -0.344 0.000 0.970 13 D CA 0.828 54.710 54.000 -0.197 0.000 0.851 13 D CB -0.069 40.582 40.800 -0.249 0.000 0.943 13 D HN 0.136 nan 8.370 nan 0.000 0.488 14 F N -0.810 119.068 119.950 -0.120 0.000 2.698 14 F HA 0.060 4.587 4.527 -0.000 0.000 0.295 14 F C 2.018 177.646 175.800 -0.287 0.000 1.124 14 F CA 0.140 58.028 58.000 -0.186 0.000 1.426 14 F CB 0.480 39.389 39.000 -0.151 0.000 1.120 14 F HN -0.174 nan 8.300 nan 0.000 0.583 15 V N -1.592 118.181 119.914 -0.234 0.000 3.058 15 V HA 0.389 4.509 4.120 -0.000 0.000 0.233 15 V C 1.152 176.940 176.094 -0.510 0.000 1.255 15 V CA 0.181 62.162 62.300 -0.533 0.000 1.267 15 V CB -0.704 30.453 31.823 -1.110 0.000 1.049 15 V HN 0.019 nan 8.190 nan 0.000 0.486 16 A N 0.776 123.401 122.820 -0.326 0.000 2.466 16 A HA 0.123 4.442 4.320 -0.000 0.000 0.238 16 A C 1.154 178.693 177.584 -0.076 0.000 1.074 16 A CA 0.303 52.291 52.037 -0.081 0.000 0.774 16 A CB -0.121 18.945 19.000 0.109 0.000 1.015 16 A HN 0.388 nan 8.150 nan 0.000 0.498 17 D N 0.665 121.052 120.400 -0.021 0.000 2.123 17 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 17 D C 2.024 178.304 176.300 -0.033 0.000 0.992 17 D CA 2.259 56.241 54.000 -0.030 0.000 0.833 17 D CB -0.092 40.705 40.800 -0.004 0.000 0.954 17 D HN 0.620 nan 8.370 nan 0.000 0.455 18 S N -0.654 115.036 115.700 -0.017 0.000 2.634 18 S HA 0.274 4.744 4.470 -0.000 0.000 0.221 18 S C 1.072 175.651 174.600 -0.036 0.000 0.952 18 S CA -0.306 57.882 58.200 -0.021 0.000 0.930 18 S CB 0.096 63.293 63.200 -0.005 0.000 0.780 18 S HN 0.151 nan 8.310 nan 0.000 0.498 19 G N 1.358 110.123 108.800 -0.058 0.000 2.398 19 G HA2 0.241 4.200 3.960 -0.000 0.000 0.246 19 G HA3 0.241 4.200 3.960 -0.000 0.000 0.246 19 G C 0.480 175.314 174.900 -0.110 0.000 1.289 19 G CA -0.689 44.357 45.100 -0.090 0.000 0.869 19 G HN 0.375 nan 8.290 nan 0.000 0.543 20 K N 0.545 120.876 120.400 -0.115 0.000 2.209 20 K HA -0.058 4.261 4.320 -0.000 0.000 0.204 20 K C 0.770 177.283 176.600 -0.145 0.000 1.048 20 K CA 0.702 56.931 56.287 -0.098 0.000 0.940 20 K CB 0.025 32.490 32.500 -0.059 0.000 0.729 20 K HN 0.270 nan 8.250 nan 0.000 0.451 21 L N 1.027 122.087 121.223 -0.272 0.000 2.861 21 L HA 0.142 4.481 4.340 -0.000 0.000 0.290 21 L C -0.562 176.127 176.870 -0.303 0.000 1.346 21 L CA -0.040 54.596 54.840 -0.341 0.000 0.779 21 L CB 1.127 42.817 42.059 -0.615 0.000 1.143 21 L HN -0.192 nan 8.230 nan 0.000 0.548 22 T N -0.440 113.990 114.554 -0.207 0.000 2.901 22 T HA 0.419 4.768 4.350 -0.000 0.000 0.301 22 T C 1.328 175.928 174.700 -0.167 0.000 1.012 22 T CA 0.461 62.459 62.100 -0.170 0.000 1.135 22 T CB 1.349 70.126 68.868 -0.152 0.000 0.936 22 T HN 0.478 nan 8.240 nan 0.000 0.539 23 A N 3.749 126.475 122.820 -0.156 0.000 2.218 23 A HA 0.537 4.856 4.320 -0.000 0.000 0.209 23 A C 1.575 179.042 177.584 -0.194 0.000 1.168 23 A CA 0.832 52.746 52.037 -0.206 0.000 0.804 23 A CB -1.209 17.686 19.000 -0.176 0.000 0.834 23 A HN 1.711 nan 8.150 nan 0.000 0.482 24 G N -0.803 107.893 108.800 -0.173 0.000 2.527 24 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.268 24 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.268 24 G C 1.362 176.181 174.900 -0.135 0.000 1.175 24 G CA 1.082 46.093 45.100 -0.147 0.000 0.962 24 G HN 1.423 nan 8.290 nan 0.000 0.560 25 A N 0.554 123.314 122.820 -0.100 0.000 1.892 25 A HA 0.068 4.388 4.320 -0.000 0.000 0.218 25 A C 0.785 178.327 177.584 -0.070 0.000 1.188 25 A CA 3.428 55.422 52.037 -0.071 0.000 0.631 25 A CB -1.589 17.380 19.000 -0.052 0.000 0.822 25 A HN 0.581 nan 8.150 nan 0.000 0.447 26 P HA -0.080 nan 4.420 nan 0.000 0.218 26 P C 1.615 178.877 177.300 -0.063 0.000 1.149 26 P CA 1.803 64.849 63.100 -0.091 0.000 0.817 26 P CB -0.098 31.523 31.700 -0.131 0.000 0.785 27 A N -0.381 122.396 122.820 -0.073 0.000 1.897 27 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 27 A C 2.222 179.818 177.584 0.021 0.000 1.181 27 A CA 1.305 53.332 52.037 -0.017 0.000 0.620 27 A CB -1.209 17.726 19.000 -0.108 0.000 0.821 27 A HN 0.155 nan 8.150 nan 0.000 0.443 28 Q N -0.421 119.326 119.800 -0.087 0.000 2.170 28 Q HA -0.067 4.273 4.340 -0.000 0.000 0.203 28 Q C 2.257 178.316 176.000 0.098 0.000 0.976 28 Q CA 1.287 57.069 55.803 -0.035 0.000 0.858 28 Q CB -0.404 28.303 28.738 -0.051 0.000 0.907 28 Q HN 0.678 nan 8.270 nan 0.000 0.433 29 A N 1.309 124.158 122.820 0.049 0.000 2.070 29 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 29 A C 1.970 179.589 177.584 0.058 0.000 1.159 29 A CA 1.184 53.248 52.037 0.045 0.000 0.656 29 A CB -0.739 18.264 19.000 0.004 0.000 0.800 29 A HN 0.580 nan 8.150 nan 0.000 0.453 30 I N -4.078 116.538 120.570 0.076 0.000 3.793 30 I HA 0.170 4.340 4.170 -0.000 0.000 0.315 30 I C 1.785 177.910 176.117 0.012 0.000 1.275 30 I CA 0.787 62.105 61.300 0.029 0.000 1.214 30 I CB 0.000 37.994 38.000 -0.010 0.000 1.018 30 I HN 0.095 nan 8.210 nan 0.000 0.439 31 S N 2.050 117.844 115.700 0.157 0.000 2.365 31 S HA -0.231 4.238 4.470 -0.000 0.000 0.225 31 S C 1.594 176.245 174.600 0.086 0.000 1.039 31 S CA 2.423 60.755 58.200 0.220 0.000 1.033 31 S CB -0.317 63.138 63.200 0.425 0.000 0.887 31 S HN 0.601 nan 8.310 nan 0.000 0.447 32 D N 1.112 121.554 120.400 0.071 0.000 2.097 32 D HA 0.013 4.653 4.640 -0.000 0.000 0.195 32 D C 2.256 178.556 176.300 -0.000 0.000 0.989 32 D CA 1.418 55.441 54.000 0.039 0.000 0.827 32 D CB -0.727 40.096 40.800 0.039 0.000 0.966 32 D HN 0.467 nan 8.370 nan 0.000 0.456 33 A N 0.645 123.454 122.820 -0.017 0.000 1.902 33 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 33 A C 2.329 179.865 177.584 -0.081 0.000 1.181 33 A CA 0.906 52.919 52.037 -0.040 0.000 0.623 33 A CB -0.785 18.195 19.000 -0.033 0.000 0.818 33 A HN 0.274 nan 8.150 nan 0.000 0.443 34 I N 0.464 120.953 120.570 -0.136 0.000 2.315 34 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 34 I C 2.732 178.754 176.117 -0.158 0.000 1.117 34 I CA 1.800 62.975 61.300 -0.208 0.000 1.404 34 I CB -0.030 37.709 38.000 -0.435 0.000 1.071 34 I HN 0.490 nan 8.210 nan 0.000 0.419 35 S N 0.181 115.824 115.700 -0.097 0.000 2.368 35 S HA -0.240 4.229 4.470 -0.000 0.000 0.224 35 S C 2.096 176.648 174.600 -0.079 0.000 1.029 35 S CA 1.108 59.276 58.200 -0.053 0.000 0.988 35 S CB -0.482 62.737 63.200 0.031 0.000 0.838 35 S HN 0.426 nan 8.310 nan 0.000 0.462 36 K N 0.817 121.184 120.400 -0.054 0.000 2.002 36 K HA -0.028 4.292 4.320 -0.000 0.000 0.209 36 K C 2.172 178.729 176.600 -0.071 0.000 1.048 36 K CA 1.500 57.761 56.287 -0.042 0.000 0.930 36 K CB -0.554 31.933 32.500 -0.022 0.000 0.714 36 K HN 0.268 nan 8.250 nan 0.000 0.438 37 V N 1.067 120.928 119.914 -0.088 0.000 2.427 37 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 37 V C 1.764 177.777 176.094 -0.134 0.000 1.051 37 V CA 2.375 64.619 62.300 -0.093 0.000 1.048 37 V CB -0.326 31.444 31.823 -0.089 0.000 0.666 37 V HN 0.507 nan 8.190 nan 0.000 0.456 38 T N -0.111 114.318 114.554 -0.208 0.000 2.737 38 T HA -0.151 4.199 4.350 -0.000 0.000 0.265 38 T C 1.976 176.420 174.700 -0.426 0.000 1.038 38 T CA 1.597 63.491 62.100 -0.344 0.000 1.144 38 T CB -0.250 68.345 68.868 -0.455 0.000 0.866 38 T HN 0.468 nan 8.240 nan 0.000 0.434 39 R N 0.291 120.564 120.500 -0.379 0.000 2.081 39 R HA -0.013 4.327 4.340 -0.000 0.000 0.235 39 R C 2.399 178.709 176.300 0.016 0.000 1.131 39 R CA 0.989 56.992 56.100 -0.162 0.000 0.960 39 R CB -0.577 29.714 30.300 -0.016 0.000 0.856 39 R HN 0.235 nan 8.270 nan 0.000 0.436 40 L N 0.705 121.911 121.223 -0.027 0.000 2.017 40 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 40 L C 2.304 179.170 176.870 -0.007 0.000 1.073 40 L CA 1.986 56.822 54.840 -0.008 0.000 0.745 40 L CB -0.633 41.412 42.059 -0.024 0.000 0.894 40 L HN 0.124 nan 8.230 nan 0.000 0.432 41 A N -0.860 121.946 122.820 -0.023 0.000 1.883 41 A HA -0.299 4.020 4.320 -0.000 0.000 0.217 41 A C 2.295 179.893 177.584 0.024 0.000 1.186 41 A CA 2.048 54.077 52.037 -0.014 0.000 0.624 41 A CB -1.287 17.696 19.000 -0.027 0.000 0.822 41 A HN 0.566 nan 8.150 nan 0.000 0.444 42 F N 1.213 121.117 119.950 -0.077 0.000 2.134 42 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 42 F C 2.639 178.411 175.800 -0.047 0.000 1.097 42 F CA 2.398 60.386 58.000 -0.020 0.000 1.264 42 F CB -0.676 38.397 39.000 0.120 0.000 1.001 42 F HN 0.360 nan 8.300 nan 0.000 0.479 43 E N 0.779 120.949 120.200 -0.050 0.000 2.204 43 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 43 E C 2.112 178.612 176.600 -0.168 0.000 0.990 43 E CA 1.479 57.796 56.400 -0.138 0.000 0.821 43 E CB -0.942 28.753 29.700 -0.008 0.000 0.750 43 E HN 0.609 nan 8.360 nan 0.000 0.477 44 R N -1.410 119.013 120.500 -0.129 0.000 2.310 44 R HA 0.267 4.607 4.340 -0.000 0.000 0.202 44 R C 1.419 177.623 176.300 -0.160 0.000 0.933 44 R CA 0.438 56.469 56.100 -0.115 0.000 1.054 44 R CB 0.348 30.606 30.300 -0.070 0.000 0.985 44 R HN 0.517 nan 8.270 nan 0.000 0.489 45 G N 1.319 109.969 108.800 -0.250 0.000 2.157 45 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.248 45 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.248 45 G C -0.359 174.340 174.900 -0.335 0.000 0.979 45 G CA -0.076 44.841 45.100 -0.305 0.000 0.650 45 G HN 0.276 nan 8.290 nan 0.000 0.529 46 D N -0.288 119.977 120.400 -0.225 0.000 2.357 46 D HA 0.438 5.078 4.640 -0.000 0.000 0.242 46 D C 0.690 176.889 176.300 -0.168 0.000 1.153 46 D CA 0.128 54.027 54.000 -0.169 0.000 0.918 46 D CB 0.311 41.098 40.800 -0.023 0.000 1.181 46 D HN 0.293 nan 8.370 nan 0.000 0.435 47 Y N 0.250 120.633 120.300 0.139 0.000 2.309 47 Y HA 0.251 4.801 4.550 -0.000 0.000 0.327 47 Y C 0.499 176.477 175.900 0.130 0.000 1.172 47 Y CA -0.523 57.675 58.100 0.164 0.000 1.280 47 Y CB 0.785 39.401 38.460 0.260 0.000 1.234 47 Y HN 0.021 nan 8.280 nan 0.000 0.512 48 I N 4.134 124.818 120.570 0.190 0.000 2.418 48 I HA 0.238 4.408 4.170 -0.000 0.000 0.287 48 I C -1.134 174.920 176.117 -0.105 0.000 1.008 48 I CA -1.170 60.168 61.300 0.064 0.000 1.104 48 I CB 0.654 38.731 38.000 0.129 0.000 1.264 48 I HN 0.460 nan 8.210 nan 0.000 0.438 49 F N 5.821 125.754 119.950 -0.027 0.000 2.403 49 F HA 0.445 4.972 4.527 -0.000 0.000 0.355 49 F C -0.075 175.584 175.800 -0.235 0.000 1.119 49 F CA -0.542 57.447 58.000 -0.019 0.000 1.007 49 F CB 1.125 40.054 39.000 -0.119 0.000 1.194 49 F HN 0.188 nan 8.300 nan 0.000 0.443 50 F N 1.809 121.825 119.950 0.111 0.000 2.413 50 F HA 0.308 4.835 4.527 -0.000 0.000 0.359 50 F C 0.738 176.339 175.800 -0.332 0.000 1.122 50 F CA -0.663 57.246 58.000 -0.151 0.000 1.160 50 F CB 0.908 39.736 39.000 -0.286 0.000 1.146 50 F HN 0.335 nan 8.300 nan 0.000 0.514 51 T N 3.297 117.757 114.554 -0.157 0.000 2.874 51 T HA 0.636 4.986 4.350 -0.000 0.000 0.321 51 T C -0.579 173.976 174.700 -0.241 0.000 1.075 51 T CA -0.721 61.252 62.100 -0.212 0.000 0.966 51 T CB 0.195 68.958 68.868 -0.176 0.000 1.001 51 T HN 0.226 nan 8.240 nan 0.000 0.476 52 I N 2.217 122.580 120.570 -0.344 0.000 2.436 52 I HA 0.353 4.523 4.170 -0.000 0.000 0.289 52 I C -0.023 176.029 176.117 -0.108 0.000 1.010 52 I CA -0.944 60.195 61.300 -0.269 0.000 1.098 52 I CB 1.440 39.118 38.000 -0.536 0.000 1.266 52 I HN 0.590 nan 8.210 nan 0.000 0.434 53 D N 5.070 125.469 120.400 -0.002 0.000 2.658 53 D HA 0.179 4.819 4.640 -0.000 0.000 0.230 53 D C 0.202 176.446 176.300 -0.094 0.000 1.118 53 D CA 0.821 54.798 54.000 -0.039 0.000 0.848 53 D CB 0.671 41.608 40.800 0.227 0.000 1.160 53 D HN 0.669 nan 8.370 nan 0.000 0.497 54 A N 4.842 127.515 122.820 -0.244 0.000 2.586 54 A HA 0.307 4.627 4.320 -0.000 0.000 0.320 54 A C -0.704 176.757 177.584 -0.204 0.000 1.281 54 A CA -0.722 51.244 52.037 -0.118 0.000 0.775 54 A CB 0.471 19.475 19.000 0.007 0.000 1.122 54 A HN 0.523 nan 8.150 nan 0.000 0.470 55 H N 0.740 119.809 119.070 -0.001 0.000 2.525 55 H HA 0.509 5.065 4.556 -0.000 0.000 0.340 55 H C -0.481 174.836 175.328 -0.019 0.000 1.168 55 H CA -0.188 55.830 56.048 -0.050 0.000 1.247 55 H CB 1.568 31.193 29.762 -0.228 0.000 1.568 55 H HN 0.690 nan 8.280 nan 0.000 0.536 56 E N 0.801 121.092 120.200 0.152 0.000 2.212 56 E HA 0.195 4.545 4.350 -0.000 0.000 0.268 56 E C -0.560 176.074 176.600 0.057 0.000 0.902 56 E CA -0.706 55.748 56.400 0.091 0.000 0.779 56 E CB 2.436 32.194 29.700 0.097 0.000 1.172 56 E HN 0.467 nan 8.360 nan 0.000 0.409 57 E N 2.064 122.285 120.200 0.035 0.000 2.354 57 E HA 0.036 4.385 4.350 -0.000 0.000 0.269 57 E C -0.562 176.055 176.600 0.029 0.000 1.036 57 E CA -0.101 56.309 56.400 0.016 0.000 0.876 57 E CB 0.306 30.013 29.700 0.011 0.000 1.009 57 E HN 0.423 nan 8.360 nan 0.000 0.416 58 N N 2.921 121.633 118.700 0.019 0.000 2.780 58 N HA -0.196 4.544 4.740 -0.000 0.000 0.248 58 N C -1.231 174.310 175.510 0.052 0.000 1.102 58 N CA 0.896 53.961 53.050 0.024 0.000 0.697 58 N CB -1.081 37.420 38.487 0.023 0.000 1.028 58 N HN 0.505 nan 8.380 nan 0.000 0.554 59 D N 0.898 121.341 120.400 0.071 0.000 2.563 59 D HA 0.249 4.889 4.640 -0.000 0.000 0.222 59 D C 1.543 177.914 176.300 0.119 0.000 1.145 59 D CA -0.503 53.580 54.000 0.138 0.000 1.001 59 D CB -0.390 40.525 40.800 0.192 0.000 1.049 59 D HN 0.414 nan 8.370 nan 0.000 0.515 60 C N 0.997 120.316 119.300 0.032 0.000 2.437 60 C HA 0.042 4.502 4.460 -0.000 0.000 0.283 60 C C 2.140 177.036 174.990 -0.157 0.000 1.424 60 C CA -0.296 58.659 59.018 -0.105 0.000 1.782 60 C CB -1.737 25.862 27.740 -0.236 0.000 1.833 60 C HN 0.425 nan 8.230 nan 0.000 0.532 61 F N -0.186 119.813 119.950 0.082 0.000 2.710 61 F HA 0.194 4.720 4.527 -0.000 0.000 0.298 61 F C 1.496 177.359 175.800 0.105 0.000 1.137 61 F CA 0.375 58.418 58.000 0.073 0.000 1.444 61 F CB -0.670 38.357 39.000 0.046 0.000 1.111 61 F HN 0.367 nan 8.300 nan 0.000 0.580 62 H N 2.626 121.810 119.070 0.190 0.000 2.723 62 H HA 0.103 4.659 4.556 -0.000 0.000 0.294 62 H C -1.424 173.968 175.328 0.106 0.000 1.079 62 H CA -2.027 54.115 56.048 0.158 0.000 1.411 62 H CB 1.141 30.989 29.762 0.143 0.000 1.439 62 H HN -0.179 nan 8.280 nan 0.000 0.474 63 P HA -0.194 nan 4.420 nan 0.000 0.222 63 P C 1.035 178.457 177.300 0.204 0.000 1.147 63 P CA 1.071 64.303 63.100 0.220 0.000 0.790 63 P CB 0.352 32.158 31.700 0.176 0.000 0.780 64 E N 0.560 120.936 120.200 0.295 0.000 2.274 64 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 64 E C 1.982 178.599 176.600 0.029 0.000 0.996 64 E CA 1.059 57.539 56.400 0.135 0.000 0.840 64 E CB -0.042 29.631 29.700 -0.045 0.000 0.772 64 E HN 0.277 nan 8.360 nan 0.000 0.491 65 S N 0.338 116.022 115.700 -0.027 0.000 2.447 65 S HA -0.101 4.369 4.470 -0.000 0.000 0.233 65 S C 1.586 176.178 174.600 -0.013 0.000 1.006 65 S CA 0.706 58.883 58.200 -0.038 0.000 0.957 65 S CB -0.081 63.107 63.200 -0.020 0.000 0.773 65 S HN 0.168 nan 8.310 nan 0.000 0.507 66 K N 0.485 120.879 120.400 -0.010 0.000 2.361 66 K HA 0.312 4.631 4.320 -0.000 0.000 0.196 66 K C 1.546 178.089 176.600 -0.094 0.000 1.039 66 K CA 0.449 56.713 56.287 -0.038 0.000 1.001 66 K CB -0.101 32.383 32.500 -0.027 0.000 0.795 66 K HN 0.374 nan 8.250 nan 0.000 0.495 67 L N -0.720 120.415 121.223 -0.147 0.000 2.388 67 L HA 0.213 4.553 4.340 -0.000 0.000 0.209 67 L C 0.087 176.569 176.870 -0.647 0.000 1.061 67 L CA 0.226 54.809 54.840 -0.428 0.000 0.834 67 L CB 0.294 42.034 42.059 -0.533 0.000 1.029 67 L HN -0.058 nan 8.230 nan 0.000 0.473 68 F N -0.308 119.672 119.950 0.050 0.000 2.588 68 F HA 0.512 5.039 4.527 -0.001 0.000 0.314 68 F C -2.151 173.671 175.800 0.037 0.000 1.069 68 F CA -2.799 55.228 58.000 0.045 0.000 0.931 68 F CB 0.548 39.580 39.000 0.053 0.000 1.260 68 F HN -0.287 nan 8.300 nan 0.000 0.465 69 P HA 0.193 nan 4.420 nan 0.000 0.272 69 P C -2.730 174.671 177.300 0.169 0.000 1.230 69 P CA -1.241 61.938 63.100 0.132 0.000 0.788 69 P CB -0.117 31.636 31.700 0.087 0.000 0.949 70 P HA 0.012 nan 4.420 nan 0.000 0.264 70 P C -0.294 177.036 177.300 0.050 0.000 1.183 70 P CA 1.068 64.168 63.100 -0.000 0.000 0.763 70 P CB -0.050 31.641 31.700 -0.016 0.000 0.807 71 H N 0.375 119.394 119.070 -0.085 0.000 3.042 71 H HA 0.306 4.861 4.556 -0.000 0.000 0.346 71 H C -0.371 174.970 175.328 0.022 0.000 1.294 71 H CA -1.037 54.942 56.048 -0.115 0.000 1.141 71 H CB 0.474 30.070 29.762 -0.277 0.000 1.872 71 H HN 0.152 nan 8.280 nan 0.000 0.541 72 N N 0.205 118.925 118.700 0.034 0.000 2.714 72 N HA -0.172 4.568 4.740 -0.000 0.000 0.252 72 N C -0.626 174.925 175.510 0.069 0.000 1.014 72 N CA 0.706 53.809 53.050 0.088 0.000 0.735 72 N CB -1.230 37.389 38.487 0.220 0.000 0.924 72 N HN 0.499 nan 8.380 nan 0.000 0.540 73 L N 0.324 121.571 121.223 0.040 0.000 2.416 73 L HA 0.209 4.549 4.340 -0.000 0.000 0.272 73 L C 1.226 178.127 176.870 0.052 0.000 1.161 73 L CA -0.412 54.453 54.840 0.042 0.000 0.845 73 L CB 0.389 42.461 42.059 0.022 0.000 1.119 73 L HN 0.173 nan 8.230 nan 0.000 0.464 74 I N 3.203 123.806 120.570 0.055 0.000 2.741 74 I HA -0.069 4.101 4.170 -0.000 0.000 0.288 74 I C 1.338 177.477 176.117 0.036 0.000 1.192 74 I CA 1.199 62.531 61.300 0.054 0.000 1.426 74 I CB 0.209 38.240 38.000 0.053 0.000 1.367 74 I HN 0.978 nan 8.210 nan 0.000 0.563 75 G N 3.475 112.293 108.800 0.028 0.000 2.157 75 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.248 75 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.248 75 G C 0.252 175.157 174.900 0.009 0.000 0.979 75 G CA 0.264 45.369 45.100 0.009 0.000 0.650 75 G HN 0.814 nan 8.290 nan 0.000 0.529 76 T N -2.149 112.417 114.554 0.021 0.000 2.952 76 T HA 0.684 5.033 4.350 -0.000 0.000 0.286 76 T C 1.684 176.398 174.700 0.023 0.000 1.024 76 T CA 0.770 62.881 62.100 0.018 0.000 1.029 76 T CB 1.623 70.502 68.868 0.020 0.000 1.094 76 T HN 1.080 nan 8.240 nan 0.000 0.515 77 S N 0.257 115.968 115.700 0.017 0.000 2.474 77 S HA 0.044 4.514 4.470 -0.000 0.000 0.235 77 S C 2.243 176.868 174.600 0.041 0.000 0.997 77 S CA 0.696 58.910 58.200 0.022 0.000 0.949 77 S CB -1.210 61.998 63.200 0.014 0.000 0.766 77 S HN 1.063 nan 8.310 nan 0.000 0.517 78 G N 1.847 110.670 108.800 0.038 0.000 2.462 78 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.220 78 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.220 78 G C 1.654 176.606 174.900 0.086 0.000 1.121 78 G CA 0.241 45.364 45.100 0.039 0.000 0.758 78 G HN 0.565 nan 8.290 nan 0.000 0.559 79 R N 0.142 120.711 120.500 0.115 0.000 2.310 79 R HA 0.080 4.419 4.340 -0.000 0.000 0.202 79 R C -0.131 176.313 176.300 0.240 0.000 0.933 79 R CA -0.324 55.896 56.100 0.199 0.000 1.054 79 R CB 0.017 30.451 30.300 0.223 0.000 0.985 79 R HN 0.204 nan 8.270 nan 0.000 0.489 80 N N 1.624 120.414 118.700 0.150 0.000 2.492 80 N HA 0.027 4.767 4.740 -0.000 0.000 0.262 80 N C -0.124 175.489 175.510 0.172 0.000 1.202 80 N CA 0.311 53.439 53.050 0.131 0.000 0.926 80 N CB 0.646 39.174 38.487 0.069 0.000 1.078 80 N HN 0.031 nan 8.380 nan 0.000 0.454 81 L N 2.133 123.463 121.223 0.179 0.000 2.453 81 L HA 0.062 4.402 4.340 -0.000 0.000 0.272 81 L C 0.359 177.358 176.870 0.215 0.000 1.182 81 L CA -0.134 54.830 54.840 0.207 0.000 0.858 81 L CB 0.055 42.209 42.059 0.157 0.000 1.120 81 L HN 0.473 nan 8.230 nan 0.000 0.474 82 Y N 2.785 123.158 120.300 0.122 0.000 2.304 82 Y HA 0.489 5.038 4.550 -0.000 0.000 0.328 82 Y C 0.891 176.919 175.900 0.213 0.000 1.123 82 Y CA 0.854 58.996 58.100 0.070 0.000 1.218 82 Y CB 1.056 39.402 38.460 -0.189 0.000 1.207 82 Y HN 0.790 nan 8.280 nan 0.000 0.495 83 G N 4.774 113.349 108.800 -0.375 0.000 2.539 83 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.256 83 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.256 83 G C 0.421 175.335 174.900 0.023 0.000 1.233 83 G CA 0.454 45.442 45.100 -0.187 0.000 0.936 83 G HN 0.793 nan 8.290 nan 0.000 0.571 84 D N -0.216 120.236 120.400 0.087 0.000 2.264 84 D HA 0.060 4.700 4.640 -0.000 0.000 0.208 84 D C 2.614 179.024 176.300 0.184 0.000 0.966 84 D CA 1.415 55.481 54.000 0.110 0.000 0.864 84 D CB -0.133 40.725 40.800 0.097 0.000 0.933 84 D HN 0.401 nan 8.370 nan 0.000 0.499 85 L N -0.214 121.143 121.223 0.224 0.000 2.043 85 L HA -0.130 4.209 4.340 -0.000 0.000 0.212 85 L C 2.382 179.443 176.870 0.319 0.000 1.075 85 L CA 1.610 56.635 54.840 0.309 0.000 0.752 85 L CB -0.740 41.535 42.059 0.359 0.000 0.891 85 L HN 0.253 nan 8.230 nan 0.000 0.432 86 G N -0.128 108.804 108.800 0.220 0.000 2.422 86 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 86 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 86 G C 1.446 176.429 174.900 0.137 0.000 1.146 86 G CA 0.396 45.588 45.100 0.152 0.000 0.769 86 G HN 0.207 nan 8.290 nan 0.000 0.547 87 I N 0.305 120.951 120.570 0.126 0.000 2.252 87 I HA -0.056 4.114 4.170 -0.000 0.000 0.245 87 I C 2.406 178.585 176.117 0.103 0.000 1.102 87 I CA 0.626 61.975 61.300 0.082 0.000 1.385 87 I CB -1.250 36.792 38.000 0.071 0.000 1.064 87 I HN 0.214 nan 8.210 nan 0.000 0.414 88 F N 1.275 121.271 119.950 0.077 0.000 2.126 88 F HA -0.316 4.210 4.527 -0.001 0.000 0.299 88 F C 2.719 178.566 175.800 0.079 0.000 1.096 88 F CA 1.662 59.729 58.000 0.112 0.000 1.255 88 F CB -0.655 38.450 39.000 0.176 0.000 0.997 88 F HN 0.031 nan 8.300 nan 0.000 0.479 89 Y N 1.133 121.402 120.300 -0.051 0.000 2.242 89 Y HA -0.172 4.377 4.550 -0.001 0.000 0.291 89 Y C 2.503 178.246 175.900 -0.262 0.000 1.137 89 Y CA 1.959 59.920 58.100 -0.230 0.000 1.181 89 Y CB -0.671 37.616 38.460 -0.288 0.000 0.989 89 Y HN 0.199 nan 8.280 nan 0.000 0.527 90 Q N -0.107 119.580 119.800 -0.188 0.000 2.124 90 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 90 Q C 2.049 177.826 176.000 -0.372 0.000 0.977 90 Q CA 2.027 57.678 55.803 -0.254 0.000 0.850 90 Q CB -0.108 28.554 28.738 -0.128 0.000 0.901 90 Q HN 0.620 nan 8.270 nan 0.000 0.429 91 E N -0.696 119.243 120.200 -0.436 0.000 2.076 91 E HA -0.104 4.245 4.350 -0.000 0.000 0.190 91 E C 1.098 177.166 176.600 -0.887 0.000 0.979 91 E CA 0.753 56.769 56.400 -0.640 0.000 0.807 91 E CB 0.257 29.534 29.700 -0.705 0.000 0.761 91 E HN 0.432 nan 8.360 nan 0.000 0.454 92 H N -1.742 116.916 119.070 -0.687 0.000 2.923 92 H HA 0.202 4.758 4.556 -0.000 0.000 0.268 92 H C 1.630 176.562 175.328 -0.661 0.000 1.148 92 H CA 0.452 56.047 56.048 -0.754 0.000 1.146 92 H CB 0.877 29.841 29.762 -1.330 0.000 1.607 92 H HN 0.169 nan 8.280 nan 0.000 0.566 93 G N 0.528 108.911 108.800 -0.694 0.000 2.462 93 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 93 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 93 G C 1.463 176.106 174.900 -0.428 0.000 1.121 93 G CA 0.801 45.400 45.100 -0.835 0.000 0.758 93 G HN 0.214 nan 8.290 nan 0.000 0.559 94 S N -0.037 115.462 115.700 -0.336 0.000 2.558 94 S HA 0.076 4.546 4.470 -0.000 0.000 0.217 94 S C 0.758 175.276 174.600 -0.136 0.000 0.975 94 S CA -0.431 57.645 58.200 -0.207 0.000 0.912 94 S CB 0.054 63.145 63.200 -0.181 0.000 0.776 94 S HN 0.482 nan 8.310 nan 0.000 0.526 95 D N 1.972 122.308 120.400 -0.106 0.000 2.443 95 D HA 0.013 4.652 4.640 -0.000 0.000 0.239 95 D C 1.215 177.469 176.300 -0.076 0.000 1.136 95 D CA 0.213 54.208 54.000 -0.008 0.000 0.879 95 D CB 1.134 42.029 40.800 0.158 0.000 1.195 95 D HN 0.272 nan 8.370 nan 0.000 0.443 96 S N 3.791 119.462 115.700 -0.048 0.000 2.469 96 S HA -0.132 4.337 4.470 -0.000 0.000 0.238 96 S C 1.456 175.972 174.600 -0.140 0.000 0.998 96 S CA 0.657 58.798 58.200 -0.098 0.000 0.957 96 S CB 0.029 63.233 63.200 0.006 0.000 0.764 96 S HN 0.526 nan 8.310 nan 0.000 0.514 97 R N 0.288 120.793 120.500 0.008 0.000 2.317 97 R HA 0.304 4.644 4.340 -0.000 0.000 0.208 97 R C -0.605 175.744 176.300 0.081 0.000 0.914 97 R CA 0.050 56.265 56.100 0.192 0.000 1.060 97 R CB 0.421 30.829 30.300 0.179 0.000 1.015 97 R HN 0.296 nan 8.270 nan 0.000 0.498 98 V N 1.497 121.314 119.914 -0.162 0.000 2.459 98 V HA 0.387 4.506 4.120 -0.000 0.000 0.295 98 V C -0.701 175.224 176.094 -0.281 0.000 1.029 98 V CA -0.583 61.696 62.300 -0.035 0.000 0.874 98 V CB 1.382 33.276 31.823 0.118 0.000 0.985 98 V HN -0.053 nan 8.190 nan 0.000 0.438 99 F N 2.683 122.690 119.950 0.095 0.000 2.563 99 F HA 0.527 5.053 4.527 -0.000 0.000 0.316 99 F C -0.410 175.658 175.800 0.446 0.000 1.076 99 F CA -0.702 57.400 58.000 0.169 0.000 0.921 99 F CB 1.924 40.871 39.000 -0.088 0.000 1.209 99 F HN 0.511 nan 8.300 nan 0.000 0.462 100 W N 5.812 127.372 121.300 0.433 0.000 2.417 100 W HA 0.648 5.308 4.660 -0.000 0.000 0.315 100 W C -1.890 174.780 176.519 0.251 0.000 1.045 100 W CA -1.096 56.427 57.345 0.296 0.000 1.221 100 W CB 1.623 31.177 29.460 0.156 0.000 1.309 100 W HN 0.434 nan 8.180 nan 0.000 0.453 101 M N 5.543 125.138 119.600 -0.010 0.000 2.197 101 M HA 0.134 4.613 4.480 -0.000 0.000 0.301 101 M C -0.666 175.563 176.300 -0.118 0.000 0.987 101 M CA -0.573 54.750 55.300 0.037 0.000 0.921 101 M CB 1.886 34.505 32.600 0.033 0.000 1.569 101 M HN 0.200 nan 8.290 nan 0.000 0.431 102 D N 4.322 124.756 120.400 0.057 0.000 2.350 102 D HA 0.312 4.952 4.640 -0.000 0.000 0.249 102 D C -0.359 175.925 176.300 -0.026 0.000 1.119 102 D CA 0.248 54.271 54.000 0.038 0.000 0.886 102 D CB 1.041 41.918 40.800 0.128 0.000 1.195 102 D HN 0.486 nan 8.370 nan 0.000 0.437 103 K N 0.212 120.574 120.400 -0.063 0.000 2.443 103 K HA 0.607 4.927 4.320 -0.000 0.000 0.251 103 K C 0.000 176.547 176.600 -0.089 0.000 0.972 103 K CA -0.871 55.376 56.287 -0.066 0.000 0.833 103 K CB 2.459 34.927 32.500 -0.055 0.000 1.317 103 K HN 0.064 nan 8.250 nan 0.000 0.441 104 R N -0.154 120.305 120.500 -0.067 0.000 2.342 104 R HA 0.184 4.524 4.340 -0.000 0.000 0.204 104 R C 0.275 176.705 176.300 0.218 0.000 0.882 104 R CA -0.048 56.064 56.100 0.021 0.000 1.041 104 R CB 0.418 30.713 30.300 -0.008 0.000 1.188 104 R HN 0.638 nan 8.270 nan 0.000 0.598 105 H N -1.593 117.511 119.070 0.057 0.000 2.530 105 H HA 0.114 4.670 4.556 -0.001 0.000 0.342 105 H C 0.399 175.716 175.328 -0.017 0.000 1.312 105 H CA -0.919 55.121 56.048 -0.013 0.000 1.376 105 H CB 0.823 30.608 29.762 0.038 0.000 1.692 105 H HN -0.104 nan 8.280 nan 0.000 0.622 106 Y N -0.046 120.437 120.300 0.305 0.000 2.163 106 Y HA -0.145 4.405 4.550 -0.000 0.000 0.288 106 Y C 1.821 177.806 175.900 0.141 0.000 1.136 106 Y CA 0.744 58.914 58.100 0.116 0.000 1.147 106 Y CB -0.430 37.922 38.460 -0.181 0.000 0.987 106 Y HN 0.318 nan 8.280 nan 0.000 0.509 107 S N 0.533 116.480 115.700 0.412 0.000 2.549 107 S HA 0.289 4.759 4.470 -0.000 0.000 0.283 107 S C 1.373 176.092 174.600 0.199 0.000 1.320 107 S CA -0.047 58.358 58.200 0.341 0.000 1.058 107 S CB 0.896 64.333 63.200 0.395 0.000 0.882 107 S HN 0.394 nan 8.310 nan 0.000 0.498 108 A N 4.566 127.434 122.820 0.081 0.000 2.172 108 A HA 0.113 4.433 4.320 -0.000 0.000 0.216 108 A C 1.313 178.751 177.584 -0.244 0.000 1.154 108 A CA 0.932 52.886 52.037 -0.139 0.000 0.701 108 A CB -0.572 18.245 19.000 -0.304 0.000 0.789 108 A HN 0.864 nan 8.150 nan 0.000 0.465 109 F N -0.469 119.477 119.950 -0.007 0.000 2.530 109 F HA 0.154 4.681 4.527 -0.000 0.000 0.292 109 F C 1.575 177.383 175.800 0.014 0.000 1.109 109 F CA 0.662 58.650 58.000 -0.020 0.000 1.450 109 F CB 0.006 39.004 39.000 -0.004 0.000 1.114 109 F HN 0.070 nan 8.300 nan 0.000 0.560 110 S N 0.148 115.988 115.700 0.234 0.000 2.443 110 S HA 0.380 4.850 4.470 -0.000 0.000 0.284 110 S C 1.039 175.671 174.600 0.054 0.000 1.206 110 S CA 0.496 58.812 58.200 0.192 0.000 1.074 110 S CB -0.340 63.062 63.200 0.336 0.000 0.963 110 S HN 0.730 nan 8.310 nan 0.000 0.501 111 G N 3.610 112.427 108.800 0.028 0.000 2.153 111 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.252 111 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.252 111 G C 0.243 175.126 174.900 -0.028 0.000 0.994 111 G CA 0.647 45.727 45.100 -0.035 0.000 0.698 111 G HN 1.250 nan 8.290 nan 0.000 0.521 112 T N -3.067 111.482 114.554 -0.008 0.000 2.905 112 T HA 0.607 4.957 4.350 -0.000 0.000 0.283 112 T C 0.452 175.140 174.700 -0.020 0.000 1.031 112 T CA 0.321 62.404 62.100 -0.027 0.000 1.002 112 T CB 1.991 70.815 68.868 -0.073 0.000 1.200 112 T HN 0.288 nan 8.240 nan 0.000 0.560 113 D N 0.039 120.417 120.400 -0.037 0.000 2.491 113 D HA 0.071 4.711 4.640 -0.000 0.000 0.228 113 D C 1.438 177.668 176.300 -0.117 0.000 1.183 113 D CA -0.467 53.509 54.000 -0.040 0.000 0.827 113 D CB -0.032 40.762 40.800 -0.010 0.000 0.989 113 D HN 0.298 nan 8.370 nan 0.000 0.494 114 L N 1.165 122.264 121.223 -0.207 0.000 1.989 114 L HA -0.138 4.201 4.340 -0.000 0.000 0.211 114 L C 1.712 178.397 176.870 -0.309 0.000 1.071 114 L CA 2.031 56.600 54.840 -0.452 0.000 0.749 114 L CB -0.841 40.757 42.059 -0.768 0.000 0.890 114 L HN -0.021 nan 8.230 nan 0.000 0.431 115 D N -0.714 119.693 120.400 0.011 0.000 2.123 115 D HA -0.231 4.409 4.640 -0.000 0.000 0.196 115 D C 2.199 178.537 176.300 0.063 0.000 0.992 115 D CA 1.832 55.946 54.000 0.189 0.000 0.833 115 D CB -0.170 40.797 40.800 0.277 0.000 0.954 115 D HN 0.499 nan 8.370 nan 0.000 0.455 116 I N 0.078 120.653 120.570 0.008 0.000 2.127 116 I HA -0.276 3.894 4.170 -0.000 0.000 0.241 116 I C 2.531 178.620 176.117 -0.047 0.000 1.075 116 I CA 0.990 62.285 61.300 -0.009 0.000 1.334 116 I CB -0.223 37.773 38.000 -0.006 0.000 1.040 116 I HN 0.032 nan 8.210 nan 0.000 0.405 117 R N 0.640 121.068 120.500 -0.120 0.000 2.081 117 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 117 R C 2.251 178.447 176.300 -0.173 0.000 1.131 117 R CA 1.308 57.310 56.100 -0.165 0.000 0.960 117 R CB -0.913 29.226 30.300 -0.267 0.000 0.856 117 R HN 0.413 nan 8.270 nan 0.000 0.436 118 L N 0.267 121.363 121.223 -0.212 0.000 2.046 118 L HA -0.127 4.212 4.340 -0.000 0.000 0.208 118 L C 2.694 179.582 176.870 0.029 0.000 1.077 118 L CA 1.386 56.156 54.840 -0.116 0.000 0.747 118 L CB -0.394 41.590 42.059 -0.125 0.000 0.896 118 L HN 0.132 nan 8.230 nan 0.000 0.432 119 R N -0.027 120.507 120.500 0.056 0.000 2.115 119 R HA -0.134 4.205 4.340 -0.000 0.000 0.230 119 R C 2.117 178.426 176.300 0.016 0.000 1.111 119 R CA 1.001 57.130 56.100 0.047 0.000 0.976 119 R CB -0.215 30.106 30.300 0.034 0.000 0.870 119 R HN 0.452 nan 8.270 nan 0.000 0.445 120 E N 0.445 120.642 120.200 -0.004 0.000 2.118 120 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 120 E C 1.634 178.233 176.600 -0.001 0.000 0.992 120 E CA 1.151 57.550 56.400 -0.003 0.000 0.804 120 E CB 0.051 29.746 29.700 -0.009 0.000 0.741 120 E HN 0.232 nan 8.360 nan 0.000 0.458 121 R N -0.120 120.358 120.500 -0.036 0.000 2.334 121 R HA 0.152 4.491 4.340 -0.000 0.000 0.216 121 R C -0.170 176.170 176.300 0.067 0.000 0.905 121 R CA -0.143 55.941 56.100 -0.027 0.000 1.064 121 R CB 0.485 30.607 30.300 -0.297 0.000 1.046 121 R HN -0.061 nan 8.270 nan 0.000 0.508 122 R N -0.265 120.269 120.500 0.057 0.000 3.416 122 R HA -0.132 4.208 4.340 -0.000 0.000 0.263 122 R C -0.801 175.567 176.300 0.114 0.000 1.053 122 R CA 0.382 56.526 56.100 0.072 0.000 0.705 122 R CB -2.943 27.393 30.300 0.061 0.000 1.124 122 R HN 0.045 nan 8.270 nan 0.000 0.444 123 V N 1.357 121.363 119.914 0.153 0.000 2.572 123 V HA 0.051 4.171 4.120 -0.000 0.000 0.291 123 V C 1.773 178.024 176.094 0.262 0.000 1.039 123 V CA 0.988 63.417 62.300 0.215 0.000 1.055 123 V CB 1.678 33.625 31.823 0.206 0.000 0.969 123 V HN 0.563 nan 8.190 nan 0.000 0.482 124 S N 2.063 117.887 115.700 0.206 0.000 2.505 124 S HA 0.160 4.630 4.470 -0.000 0.000 0.216 124 S C 0.596 175.340 174.600 0.240 0.000 1.018 124 S CA -0.160 58.141 58.200 0.169 0.000 0.911 124 S CB 0.484 63.725 63.200 0.069 0.000 0.818 124 S HN 0.661 nan 8.310 nan 0.000 0.497 125 T N 2.733 117.415 114.554 0.213 0.000 2.881 125 T HA 0.644 4.994 4.350 -0.000 0.000 0.290 125 T C -0.722 174.031 174.700 0.089 0.000 1.000 125 T CA -0.628 61.560 62.100 0.148 0.000 0.978 125 T CB 1.928 70.846 68.868 0.084 0.000 0.997 125 T HN 0.404 nan 8.240 nan 0.000 0.443 126 V N 1.140 121.072 119.914 0.031 0.000 2.581 126 V HA 0.763 4.883 4.120 -0.000 0.000 0.303 126 V C -0.575 175.495 176.094 -0.040 0.000 1.041 126 V CA -1.020 61.251 62.300 -0.048 0.000 0.907 126 V CB 1.183 32.918 31.823 -0.147 0.000 0.994 126 V HN 0.862 nan 8.190 nan 0.000 0.442 127 I N 5.145 125.687 120.570 -0.047 0.000 2.355 127 I HA 0.451 4.621 4.170 -0.000 0.000 0.288 127 I C -0.415 175.646 176.117 -0.092 0.000 0.999 127 I CA -0.355 60.907 61.300 -0.063 0.000 1.163 127 I CB 1.506 39.478 38.000 -0.047 0.000 1.316 127 I HN 0.467 nan 8.210 nan 0.000 0.454 128 L N 6.456 127.607 121.223 -0.119 0.000 2.295 128 L HA 0.647 4.986 4.340 -0.000 0.000 0.285 128 L C 0.211 177.011 176.870 -0.117 0.000 1.035 128 L CA -0.398 54.362 54.840 -0.133 0.000 0.806 128 L CB 1.630 43.582 42.059 -0.179 0.000 1.214 128 L HN 0.628 nan 8.230 nan 0.000 0.426 129 T N -0.752 113.737 114.554 -0.108 0.000 2.896 129 T HA 0.923 5.273 4.350 -0.000 0.000 0.297 129 T C -0.061 174.593 174.700 -0.077 0.000 1.108 129 T CA -0.132 61.909 62.100 -0.098 0.000 1.004 129 T CB 2.412 71.201 68.868 -0.131 0.000 1.159 129 T HN 1.076 nan 8.240 nan 0.000 0.499 130 G N -0.105 108.661 108.800 -0.056 0.000 2.342 130 G HA2 0.399 4.359 3.960 -0.000 0.000 0.220 130 G HA3 0.399 4.359 3.960 -0.000 0.000 0.220 130 G C -0.854 174.070 174.900 0.040 0.000 1.243 130 G CA 0.085 45.186 45.100 0.001 0.000 1.083 130 G HN 2.132 nan 8.290 nan 0.000 0.500 131 V N -2.556 117.361 119.914 0.006 0.000 2.962 131 V HA 0.906 5.026 4.120 -0.000 0.000 0.313 131 V C -0.179 175.801 176.094 -0.190 0.000 1.099 131 V CA -1.222 61.049 62.300 -0.048 0.000 0.971 131 V CB 1.685 33.488 31.823 -0.034 0.000 1.028 131 V HN 1.062 nan 8.190 nan 0.000 0.430 132 L N 2.242 123.378 121.223 -0.145 0.000 2.379 132 L HA 0.542 4.881 4.340 -0.000 0.000 0.269 132 L C 1.846 178.759 176.870 0.071 0.000 1.084 132 L CA 0.476 55.302 54.840 -0.022 0.000 0.802 132 L CB 1.465 43.514 42.059 -0.017 0.000 1.175 132 L HN 0.931 nan 8.230 nan 0.000 0.448 133 T N -0.669 113.982 114.554 0.161 0.000 2.699 133 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 133 T C 0.978 175.812 174.700 0.222 0.000 1.036 133 T CA 1.846 64.087 62.100 0.236 0.000 1.147 133 T CB -0.243 68.800 68.868 0.290 0.000 0.862 133 T HN 0.813 nan 8.240 nan 0.000 0.446 134 D N -0.019 120.484 120.400 0.171 0.000 2.349 134 D HA 0.156 4.795 4.640 -0.000 0.000 0.214 134 D C 0.687 177.029 176.300 0.071 0.000 1.063 134 D CA -0.001 54.077 54.000 0.130 0.000 0.847 134 D CB 0.147 41.027 40.800 0.132 0.000 0.933 134 D HN 0.383 nan 8.370 nan 0.000 0.513 138 L N 0.970 122.423 121.223 0.384 0.000 2.012 138 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 138 L C 2.289 179.403 176.870 0.405 0.000 1.073 138 L CA 2.732 57.871 54.840 0.498 0.000 0.748 138 L CB -0.898 41.371 42.059 0.352 0.000 0.891 138 L HN 0.532 nan 8.230 nan 0.000 0.431 139 H N -1.521 117.660 119.070 0.184 0.000 2.353 139 H HA -0.136 4.420 4.556 -0.000 0.000 0.300 139 H C 1.926 177.377 175.328 0.206 0.000 1.090 139 H CA 1.627 57.788 56.048 0.188 0.000 1.327 139 H CB -0.031 29.868 29.762 0.228 0.000 1.383 139 H HN 0.418 nan 8.280 nan 0.000 0.508 140 T N 0.619 115.371 114.554 0.330 0.000 2.746 140 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 140 T C 2.321 177.175 174.700 0.257 0.000 1.039 140 T CA 0.934 63.221 62.100 0.312 0.000 1.142 140 T CB -0.323 68.652 68.868 0.178 0.000 0.866 140 T HN 0.421 nan 8.240 nan 0.000 0.444 141 A N 1.100 124.013 122.820 0.154 0.000 1.902 141 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 141 A C 2.277 179.952 177.584 0.152 0.000 1.181 141 A CA 1.181 53.262 52.037 0.073 0.000 0.623 141 A CB -0.752 18.190 19.000 -0.096 0.000 0.818 141 A HN 0.513 nan 8.150 nan 0.000 0.443 142 I N -0.329 120.353 120.570 0.187 0.000 2.179 142 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 142 I C 1.971 178.157 176.117 0.114 0.000 1.088 142 I CA 1.455 62.851 61.300 0.161 0.000 1.357 142 I CB -0.412 37.657 38.000 0.115 0.000 1.051 142 I HN 0.219 nan 8.210 nan 0.000 0.409 143 D N 0.993 121.422 120.400 0.048 0.000 2.123 143 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 143 D C 2.257 178.337 176.300 -0.366 0.000 0.992 143 D CA 1.616 55.535 54.000 -0.135 0.000 0.833 143 D CB -0.172 40.565 40.800 -0.105 0.000 0.954 143 D HN 0.338 nan 8.370 nan 0.000 0.455 144 A N -0.038 122.604 122.820 -0.297 0.000 1.908 144 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 144 A C 2.228 179.835 177.584 0.039 0.000 1.181 144 A CA 1.511 53.440 52.037 -0.181 0.000 0.627 144 A CB -1.153 17.884 19.000 0.062 0.000 0.818 144 A HN 0.386 nan 8.150 nan 0.000 0.445 145 Y N 1.398 121.679 120.300 -0.033 0.000 2.128 145 Y HA -0.256 4.294 4.550 -0.000 0.000 0.284 145 Y C 2.189 178.060 175.900 -0.048 0.000 1.154 145 Y CA 2.289 60.380 58.100 -0.015 0.000 1.149 145 Y CB -0.249 38.216 38.460 0.009 0.000 0.976 145 Y HN 0.329 nan 8.280 nan 0.000 0.505 146 N N 0.393 119.107 118.700 0.023 0.000 2.289 146 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 146 N C 1.482 176.889 175.510 -0.172 0.000 1.016 146 N CA 1.407 54.411 53.050 -0.077 0.000 0.872 146 N CB -0.339 38.151 38.487 0.006 0.000 0.973 146 N HN 0.432 nan 8.380 nan 0.000 0.433 147 L N -0.445 120.667 121.223 -0.185 0.000 2.591 147 L HA 0.173 4.512 4.340 -0.000 0.000 0.228 147 L C 1.113 177.782 176.870 -0.336 0.000 1.133 147 L CA 0.125 54.837 54.840 -0.213 0.000 0.880 147 L CB -0.227 41.734 42.059 -0.163 0.000 1.033 147 L HN 0.174 nan 8.230 nan 0.000 0.450 148 G N -1.135 107.476 108.800 -0.314 0.000 2.136 148 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.242 148 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.242 148 G C -0.015 174.683 174.900 -0.337 0.000 0.989 148 G CA -0.363 44.527 45.100 -0.351 0.000 0.682 148 G HN 0.282 nan 8.290 nan 0.000 0.522 149 Y N 1.360 121.583 120.300 -0.130 0.000 2.336 149 Y HA 0.382 4.932 4.550 -0.000 0.000 0.331 149 Y C 1.024 176.896 175.900 -0.047 0.000 1.211 149 Y CA -0.459 57.602 58.100 -0.065 0.000 1.346 149 Y CB 0.616 39.059 38.460 -0.028 0.000 1.271 149 Y HN 0.094 nan 8.280 nan 0.000 0.538 150 D N 3.129 123.610 120.400 0.136 0.000 2.382 150 D HA 0.245 4.885 4.640 -0.000 0.000 0.245 150 D C -0.418 175.940 176.300 0.097 0.000 1.120 150 D CA 0.430 54.483 54.000 0.089 0.000 0.890 150 D CB 1.090 41.926 40.800 0.061 0.000 1.201 150 D HN 0.355 nan 8.370 nan 0.000 0.433 151 I N 1.405 122.011 120.570 0.060 0.000 2.465 151 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 151 I C 0.196 176.297 176.117 -0.025 0.000 1.014 151 I CA -0.613 60.695 61.300 0.014 0.000 1.093 151 I CB 1.773 39.775 38.000 0.004 0.000 1.267 151 I HN 0.053 nan 8.210 nan 0.000 0.431 152 E N 6.100 126.268 120.200 -0.053 0.000 2.199 152 E HA 0.550 4.900 4.350 -0.000 0.000 0.269 152 E C -1.156 175.375 176.600 -0.115 0.000 0.899 152 E CA -0.790 55.567 56.400 -0.070 0.000 0.772 152 E CB 2.664 32.334 29.700 -0.052 0.000 1.155 152 E HN 0.307 nan 8.360 nan 0.000 0.408 153 I N 2.957 123.456 120.570 -0.118 0.000 2.362 153 I HA 0.184 4.354 4.170 -0.000 0.000 0.289 153 I C -0.128 175.947 176.117 -0.070 0.000 0.994 153 I CA -0.853 60.367 61.300 -0.135 0.000 1.158 153 I CB 1.497 39.409 38.000 -0.146 0.000 1.315 153 I HN 0.301 nan 8.210 nan 0.000 0.451 154 V N 7.470 127.346 119.914 -0.064 0.000 2.326 154 V HA 0.086 4.206 4.120 -0.000 0.000 0.249 154 V C 1.634 177.725 176.094 -0.004 0.000 1.114 154 V CA -0.313 61.962 62.300 -0.042 0.000 1.028 154 V CB 0.303 32.091 31.823 -0.057 0.000 1.170 154 V HN 0.786 nan 8.190 nan 0.000 0.494 155 K N 6.405 126.813 120.400 0.014 0.000 2.044 155 K HA -0.122 4.198 4.320 -0.000 0.000 0.210 155 K C -0.480 176.171 176.600 0.086 0.000 1.049 155 K CA 1.780 58.105 56.287 0.063 0.000 0.927 155 K CB -0.454 32.076 32.500 0.050 0.000 0.713 155 K HN 0.578 nan 8.250 nan 0.000 0.443 156 P HA 0.001 nan 4.420 nan 0.000 0.242 156 P C -0.249 177.055 177.300 0.008 0.000 1.197 156 P CA 0.868 63.987 63.100 0.031 0.000 0.765 156 P CB 0.360 32.066 31.700 0.011 0.000 0.936 157 A N -0.222 122.596 122.820 -0.002 0.000 2.594 157 A HA 0.420 4.740 4.320 -0.000 0.000 0.287 157 A C 0.495 178.062 177.584 -0.030 0.000 1.227 157 A CA -0.206 51.799 52.037 -0.054 0.000 0.952 157 A CB 0.052 18.996 19.000 -0.093 0.000 1.161 157 A HN 0.092 nan 8.150 nan 0.000 0.524 158 V N -3.810 116.140 119.914 0.060 0.000 2.823 158 V HA 0.998 5.118 4.120 -0.000 0.000 0.312 158 V C -0.370 175.836 176.094 0.186 0.000 1.072 158 V CA -0.541 61.833 62.300 0.122 0.000 0.937 158 V CB 1.216 33.136 31.823 0.162 0.000 1.013 158 V HN 0.982 nan 8.190 nan 0.000 0.430 159 A N 2.036 124.950 122.820 0.156 0.000 2.594 159 A HA 0.929 5.249 4.320 -0.000 0.000 0.295 159 A C -0.637 176.999 177.584 0.086 0.000 1.071 159 A CA -0.090 51.985 52.037 0.063 0.000 0.685 159 A CB 1.909 20.906 19.000 -0.004 0.000 1.285 159 A HN 1.621 nan 8.150 nan 0.000 0.405 160 S N -0.094 115.621 115.700 0.025 0.000 2.632 160 S HA 0.589 5.059 4.470 -0.000 0.000 0.289 160 S C 0.586 175.091 174.600 -0.158 0.000 1.115 160 S CA -0.224 57.979 58.200 0.005 0.000 0.889 160 S CB 1.419 64.732 63.200 0.189 0.000 1.116 160 S HN 1.132 nan 8.310 nan 0.000 0.486 161 I N 1.304 121.643 120.570 -0.384 0.000 2.876 161 I HA 0.223 4.393 4.170 -0.000 0.000 0.264 161 I C -0.408 175.388 176.117 -0.536 0.000 1.204 161 I CA 0.178 61.122 61.300 -0.594 0.000 1.485 161 I CB 0.084 37.530 38.000 -0.924 0.000 1.103 161 I HN 0.501 nan 8.210 nan 0.000 0.446 162 W N 2.333 123.637 121.300 0.006 0.000 2.294 162 W HA 0.337 4.997 4.660 -0.000 0.000 0.314 162 W C -1.771 174.772 176.519 0.040 0.000 1.044 162 W CA -2.099 55.255 57.345 0.014 0.000 1.284 162 W CB 0.193 29.658 29.460 0.009 0.000 1.231 162 W HN -0.039 nan 8.180 nan 0.000 0.419 163 P HA -0.176 nan 4.420 nan 0.000 0.217 163 P C 1.439 178.856 177.300 0.196 0.000 1.150 163 P CA 2.774 65.966 63.100 0.152 0.000 0.832 163 P CB 0.117 31.870 31.700 0.087 0.000 0.787 164 E N 0.755 121.062 120.200 0.178 0.000 2.106 164 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 164 E C 1.857 178.552 176.600 0.158 0.000 0.984 164 E CA 1.473 57.956 56.400 0.139 0.000 0.806 164 E CB -1.585 28.167 29.700 0.088 0.000 0.750 164 E HN 0.294 nan 8.360 nan 0.000 0.458 165 N N -0.092 118.723 118.700 0.190 0.000 2.216 165 N HA -0.112 4.628 4.740 -0.000 0.000 0.183 165 N C 1.682 177.324 175.510 0.220 0.000 1.017 165 N CA 1.188 54.343 53.050 0.175 0.000 0.861 165 N CB -0.554 38.052 38.487 0.198 0.000 0.986 165 N HN 0.690 nan 8.380 nan 0.000 0.428 166 H N 0.982 120.139 119.070 0.145 0.000 2.352 166 H HA -0.064 4.491 4.556 -0.000 0.000 0.299 166 H C 1.272 176.634 175.328 0.057 0.000 1.097 166 H CA 1.400 57.507 56.048 0.098 0.000 1.311 166 H CB 0.446 30.260 29.762 0.087 0.000 1.377 166 H HN 0.174 nan 8.280 nan 0.000 0.504 167 Q N -0.008 119.858 119.800 0.110 0.000 2.079 167 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 167 Q C 2.360 178.337 176.000 -0.038 0.000 0.974 167 Q CA 1.038 56.854 55.803 0.022 0.000 0.840 167 Q CB -0.763 28.026 28.738 0.085 0.000 0.898 167 Q HN 0.477 nan 8.270 nan 0.000 0.430 168 F N 1.375 121.266 119.950 -0.098 0.000 2.069 168 F HA -0.242 4.285 4.527 -0.001 0.000 0.298 168 F C 2.167 177.823 175.800 -0.240 0.000 1.113 168 F CA 1.727 59.649 58.000 -0.130 0.000 1.214 168 F CB -0.372 38.559 39.000 -0.114 0.000 0.978 168 F HN 0.049 nan 8.300 nan 0.000 0.474 169 A N 1.016 123.721 122.820 -0.191 0.000 1.883 169 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 169 A C 2.329 179.230 177.584 -1.140 0.000 1.186 169 A CA 1.955 53.592 52.037 -0.667 0.000 0.624 169 A CB -1.325 17.398 19.000 -0.461 0.000 0.822 169 A HN 0.533 nan 8.150 nan 0.000 0.444 170 L N -0.736 120.100 121.223 -0.644 0.000 2.042 170 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 170 L C 2.850 179.550 176.870 -0.283 0.000 1.076 170 L CA 1.299 55.930 54.840 -0.349 0.000 0.749 170 L CB -0.965 40.957 42.059 -0.228 0.000 0.893 170 L HN 0.522 nan 8.230 nan 0.000 0.432 171 G N -1.454 107.149 108.800 -0.328 0.000 2.418 171 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.217 171 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.217 171 G C 1.338 176.034 174.900 -0.340 0.000 1.158 171 G CA 1.034 45.964 45.100 -0.283 0.000 0.771 171 G HN 0.423 nan 8.290 nan 0.000 0.545 172 H N -0.282 118.392 119.070 -0.661 0.000 2.353 172 H HA -0.028 4.528 4.556 -0.000 0.000 0.300 172 H C 2.267 177.436 175.328 -0.266 0.000 1.090 172 H CA 1.608 57.304 56.048 -0.587 0.000 1.327 172 H CB -0.131 29.136 29.762 -0.825 0.000 1.383 172 H HN 0.289 nan 8.280 nan 0.000 0.508 173 F N 0.710 120.597 119.950 -0.104 0.000 2.095 173 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 173 F C 2.799 178.519 175.800 -0.134 0.000 1.104 173 F CA 1.754 59.698 58.000 -0.092 0.000 1.232 173 F CB -1.355 37.614 39.000 -0.052 0.000 0.987 173 F HN 0.364 nan 8.300 nan 0.000 0.475 174 K N 0.311 120.741 120.400 0.051 0.000 2.007 174 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 174 K C 1.777 178.338 176.600 -0.066 0.000 1.047 174 K CA 1.753 58.034 56.287 -0.010 0.000 0.937 174 K CB -1.131 31.354 32.500 -0.025 0.000 0.718 174 K HN 0.306 nan 8.250 nan 0.000 0.438 175 N N -0.493 118.128 118.700 -0.131 0.000 2.395 175 N HA -0.026 4.714 4.740 -0.000 0.000 0.175 175 N C 1.604 176.995 175.510 -0.200 0.000 1.029 175 N CA 1.644 54.607 53.050 -0.144 0.000 0.897 175 N CB 0.521 38.919 38.487 -0.148 0.000 0.991 175 N HN 0.516 nan 8.380 nan 0.000 0.441 176 T N 0.547 114.900 114.554 -0.335 0.000 3.046 176 T HA 0.279 4.629 4.350 -0.000 0.000 0.242 176 T C 1.892 176.323 174.700 -0.448 0.000 1.018 176 T CA 0.098 61.926 62.100 -0.455 0.000 1.131 176 T CB 0.415 68.773 68.868 -0.850 0.000 0.904 176 T HN 0.017 nan 8.240 nan 0.000 0.459 177 L N 0.629 121.624 121.223 -0.380 0.000 2.529 177 L HA 0.328 4.667 4.340 -0.000 0.000 0.223 177 L C 1.803 178.683 176.870 0.016 0.000 1.113 177 L CA 0.320 54.976 54.840 -0.307 0.000 0.861 177 L CB -0.431 41.556 42.059 -0.119 0.000 1.012 177 L HN 0.482 nan 8.230 nan 0.000 0.461 178 G N 1.148 109.941 108.800 -0.011 0.000 2.198 178 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 178 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 178 G C 0.393 175.320 174.900 0.046 0.000 1.025 178 G CA 0.219 45.340 45.100 0.035 0.000 0.769 178 G HN 0.512 nan 8.290 nan 0.000 0.507 179 A N -0.495 122.350 122.820 0.041 0.000 2.386 179 A HA 0.647 4.967 4.320 -0.000 0.000 0.248 179 A C 0.688 178.272 177.584 -0.001 0.000 1.082 179 A CA 0.471 52.522 52.037 0.024 0.000 0.789 179 A CB 0.519 19.524 19.000 0.008 0.000 1.025 179 A HN 0.628 nan 8.150 nan 0.000 0.490 180 K N 1.845 122.230 120.400 -0.025 0.000 2.227 180 K HA 0.495 4.815 4.320 -0.000 0.000 0.280 180 K C -1.156 175.400 176.600 -0.072 0.000 1.041 180 K CA -0.257 55.995 56.287 -0.059 0.000 0.905 180 K CB 0.346 32.809 32.500 -0.062 0.000 1.068 180 K HN 0.647 nan 8.250 nan 0.000 0.470 181 L N 5.555 126.723 121.223 -0.092 0.000 2.276 181 L HA 0.356 4.696 4.340 -0.000 0.000 0.286 181 L C -0.026 176.772 176.870 -0.120 0.000 1.061 181 L CA -0.868 53.924 54.840 -0.080 0.000 0.807 181 L CB 1.146 43.172 42.059 -0.055 0.000 1.177 181 L HN 0.442 nan 8.230 nan 0.000 0.429 182 V N -0.852 119.010 119.914 -0.087 0.000 3.074 182 V HA 0.671 4.791 4.120 -0.000 0.000 0.314 182 V C -0.719 175.342 176.094 -0.056 0.000 1.117 182 V CA -0.920 61.328 62.300 -0.087 0.000 1.014 182 V CB 2.095 33.872 31.823 -0.076 0.000 1.057 182 V HN 0.747 nan 8.190 nan 0.000 0.438 183 D N 1.060 121.431 120.400 -0.047 0.000 2.511 183 D HA 0.225 4.865 4.640 -0.000 0.000 0.276 183 D C 1.067 177.349 176.300 -0.029 0.000 1.220 183 D CA 0.093 54.077 54.000 -0.028 0.000 1.077 183 D CB 0.320 41.110 40.800 -0.016 0.000 1.126 183 D HN 0.729 nan 8.370 nan 0.000 0.583 184 E N -0.243 119.943 120.200 -0.023 0.000 2.338 184 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 184 E C 0.131 176.715 176.600 -0.027 0.000 1.007 184 E CA 0.698 57.080 56.400 -0.029 0.000 0.849 184 E CB -0.510 29.176 29.700 -0.024 0.000 0.774 184 E HN 0.359 nan 8.360 nan 0.000 0.506 185 N N 0.977 119.665 118.700 -0.019 0.000 2.322 185 N HA 0.138 4.878 4.740 -0.000 0.000 0.194 185 N C 0.457 175.956 175.510 -0.018 0.000 1.126 185 N CA 0.093 53.134 53.050 -0.014 0.000 0.845 185 N CB 0.339 38.824 38.487 -0.004 0.000 0.976 185 N HN 0.171 nan 8.380 nan 0.000 0.475 186 L N -0.332 120.874 121.223 -0.028 0.000 4.040 186 L HA -0.250 4.089 4.340 -0.000 0.000 0.410 186 L C -0.705 176.147 176.870 -0.029 0.000 1.187 186 L CA 0.407 55.228 54.840 -0.032 0.000 0.956 186 L CB -1.615 40.426 42.059 -0.029 0.000 2.022 186 L HN 0.193 nan 8.230 nan 0.000 0.897 187 N N 1.099 119.782 118.700 -0.028 0.000 2.456 187 N HA 0.241 4.981 4.740 -0.000 0.000 0.288 187 N C 0.088 175.554 175.510 -0.073 0.000 1.059 187 N CA -0.354 52.681 53.050 -0.024 0.000 0.946 187 N CB 1.450 39.940 38.487 0.005 0.000 1.150 187 N HN 0.214 nan 8.380 nan 0.000 0.479 188 E N 1.883 122.010 120.200 -0.121 0.000 2.414 188 E HA 0.043 4.393 4.350 -0.000 0.000 0.263 188 E C -0.658 175.682 176.600 -0.434 0.000 1.000 188 E CA -0.102 56.108 56.400 -0.318 0.000 0.914 188 E CB 0.513 29.936 29.700 -0.462 0.000 0.948 188 E HN 0.373 nan 8.360 nan 0.000 0.444 189 L N 5.286 126.257 121.223 -0.420 0.000 2.289 189 L HA 0.395 4.735 4.340 -0.000 0.000 0.285 189 L C -0.428 176.178 176.870 -0.441 0.000 1.049 189 L CA -0.566 54.098 54.840 -0.293 0.000 0.804 189 L CB 0.594 42.579 42.059 -0.123 0.000 1.195 189 L HN 0.546 nan 8.230 nan 0.000 0.428 190 F N 0.000 119.956 119.950 0.009 0.000 2.286 190 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 190 F CA 0.000 58.004 58.000 0.007 0.000 1.383 190 F CB 0.000 39.003 39.000 0.005 0.000 1.145 190 F HN 0.000 nan 8.300 nan 0.000 0.574