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 1fnt_1_A DATA FIRST_RESID 15 DATA SEQUENCE HITIFSPEGR LYQVEYAFKA TNQTNINSLA VRGKDCTVVI SQKKVPDKLL DATA SEQUENCE DPTTVSYIFC ISRTIGMVVN GPIPDARNAA LRAKAEAAEF RYKYGYDMPC DATA SEQUENCE DVLAKRMANL SQIYTQRAYM RPLGVILTFV SVDEELGPSI YKTDPAGYYV DATA SEQUENCE GYKATATGPK QQEITTNLEN HFKKSKIDHI NEESWEKVVE FAITHMIDAL DATA SEQUENCE GTEFSKNDLE VGVATKDKFF TLSAENIEER LVAIAEQD 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 15 H HA 0.000 nan 4.556 nan 0.000 0.296 15 H C 0.000 175.360 175.328 0.053 0.000 0.993 15 H CA 0.000 56.096 56.048 0.081 0.000 1.023 15 H CB 0.000 29.795 29.762 0.055 0.000 1.292 16 I N 1.200 121.949 120.570 0.298 0.000 9.254 16 I HA -0.281 3.889 4.170 -0.000 0.000 0.126 16 I C -0.226 175.922 176.117 0.052 0.000 1.868 16 I CA 0.920 62.294 61.300 0.124 0.000 2.042 16 I CB -0.408 37.616 38.000 0.040 0.000 3.981 16 I HN 0.721 nan 8.210 nan 0.000 0.171 17 T N 5.278 119.836 114.554 0.007 0.000 3.471 17 T HA 0.601 4.950 4.350 -0.000 0.000 0.355 17 T C -0.221 174.416 174.700 -0.105 0.000 1.775 17 T CA -0.233 61.839 62.100 -0.047 0.000 1.305 17 T CB -0.676 68.169 68.868 -0.040 0.000 1.171 17 T HN 0.502 nan 8.240 nan 0.000 0.776 18 I N -1.769 118.726 120.570 -0.124 0.000 2.735 18 I HA 0.427 4.597 4.170 -0.000 0.000 0.287 18 I C -0.910 175.144 176.117 -0.105 0.000 1.452 18 I CA -1.789 59.401 61.300 -0.183 0.000 1.061 18 I CB -0.362 37.593 38.000 -0.075 0.000 1.383 18 I HN 0.088 nan 8.210 nan 0.000 0.425 19 F N 3.516 123.471 119.950 0.009 0.000 2.115 19 F HA -0.077 4.450 4.527 -0.000 0.000 0.369 19 F C 1.671 177.489 175.800 0.030 0.000 0.770 19 F CA 1.609 59.611 58.000 0.004 0.000 1.011 19 F CB -0.223 38.777 39.000 -0.001 0.000 0.823 19 F HN 0.811 nan 8.300 nan 0.000 0.573 20 S N 4.062 119.953 115.700 0.319 0.000 2.671 20 S HA 0.469 4.939 4.470 -0.000 0.000 0.272 20 S C -1.448 173.254 174.600 0.171 0.000 1.174 20 S CA -0.674 57.670 58.200 0.240 0.000 1.004 20 S CB 0.985 64.343 63.200 0.263 0.000 1.077 20 S HN 0.502 nan 8.310 nan 0.000 0.553 21 P HA 0.137 nan 4.420 nan 0.000 0.231 21 P C 0.141 177.463 177.300 0.037 0.000 1.168 21 P CA 0.814 63.961 63.100 0.078 0.000 0.779 21 P CB -0.008 31.737 31.700 0.075 0.000 0.844 22 E N -0.206 120.020 120.200 0.045 0.000 2.736 22 E HA 0.332 4.682 4.350 -0.000 0.000 0.208 22 E C 0.155 176.724 176.600 -0.052 0.000 0.996 22 E CA -0.410 55.986 56.400 -0.005 0.000 1.104 22 E CB -0.147 29.566 29.700 0.022 0.000 1.111 22 E HN 0.068 nan 8.360 nan 0.000 0.455 23 G N 2.904 111.665 108.800 -0.066 0.000 2.290 23 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.270 23 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.270 23 G C 0.372 175.301 174.900 0.049 0.000 0.891 23 G CA 0.901 45.928 45.100 -0.121 0.000 1.321 23 G HN 0.471 nan 8.290 nan 0.000 0.425 24 R N 0.292 120.828 120.500 0.060 0.000 2.518 24 R HA 0.258 4.598 4.340 -0.000 0.000 0.419 24 R C 0.675 176.751 176.300 -0.373 0.000 0.902 24 R CA -0.413 55.583 56.100 -0.175 0.000 1.146 24 R CB -0.359 29.729 30.300 -0.353 0.000 1.652 24 R HN 0.918 nan 8.270 nan 0.000 0.555 25 L N 0.739 121.879 121.223 -0.138 0.000 4.053 25 L HA -0.230 4.110 4.340 -0.000 0.000 0.479 25 L C 0.181 176.887 176.870 -0.273 0.000 0.886 25 L CA 0.391 55.142 54.840 -0.148 0.000 0.766 25 L CB -1.917 40.030 42.059 -0.187 0.000 1.153 25 L HN 0.190 nan 8.230 nan 0.000 0.861 26 Y N -0.209 119.923 120.300 -0.280 0.000 2.384 26 Y HA -0.193 4.357 4.550 -0.000 0.000 0.289 26 Y C 2.243 177.718 175.900 -0.709 0.000 1.152 26 Y CA 1.148 58.901 58.100 -0.578 0.000 1.258 26 Y CB -0.220 37.705 38.460 -0.893 0.000 0.979 26 Y HN 0.621 nan 8.280 nan 0.000 0.549 27 Q N 0.276 119.915 119.800 -0.269 0.000 2.197 27 Q HA -0.174 4.166 4.340 -0.000 0.000 0.207 27 Q C 2.592 178.506 176.000 -0.143 0.000 0.984 27 Q CA 1.921 57.657 55.803 -0.111 0.000 0.869 27 Q CB -0.888 27.838 28.738 -0.020 0.000 0.906 27 Q HN 0.648 nan 8.270 nan 0.000 0.426 28 V N -1.875 117.899 119.914 -0.235 0.000 2.323 28 V HA -0.173 3.947 4.120 -0.000 0.000 0.244 28 V C 1.921 177.678 176.094 -0.562 0.000 1.041 28 V CA 1.504 63.604 62.300 -0.333 0.000 1.025 28 V CB -0.626 31.022 31.823 -0.292 0.000 0.656 28 V HN 0.175 nan 8.190 nan 0.000 0.451 29 E N -0.344 119.585 120.200 -0.452 0.000 2.017 29 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 29 E C 2.257 178.802 176.600 -0.092 0.000 0.997 29 E CA 1.913 58.106 56.400 -0.345 0.000 0.804 29 E CB -0.453 29.149 29.700 -0.162 0.000 0.757 29 E HN 0.685 nan 8.360 nan 0.000 0.448 30 Y N 0.792 121.065 120.300 -0.044 0.000 2.139 30 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 30 Y C 2.509 178.392 175.900 -0.028 0.000 1.179 30 Y CA 0.726 58.822 58.100 -0.006 0.000 1.161 30 Y CB -1.425 37.031 38.460 -0.006 0.000 0.970 30 Y HN 0.075 nan 8.280 nan 0.000 0.511 31 A N 0.123 122.985 122.820 0.070 0.000 1.915 31 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 31 A C 2.296 179.940 177.584 0.099 0.000 1.198 31 A CA 2.087 54.130 52.037 0.011 0.000 0.647 31 A CB -1.554 17.377 19.000 -0.115 0.000 0.825 31 A HN 0.486 nan 8.150 nan 0.000 0.456 32 F N -0.162 119.830 119.950 0.070 0.000 2.065 32 F HA -0.311 4.216 4.527 -0.000 0.000 0.298 32 F C 2.468 178.290 175.800 0.037 0.000 1.112 32 F CA 1.586 59.610 58.000 0.040 0.000 1.212 32 F CB -0.296 38.722 39.000 0.030 0.000 0.975 32 F HN 0.115 nan 8.300 nan 0.000 0.476 33 K N 0.797 121.350 120.400 0.255 0.000 2.059 33 K HA -0.224 4.095 4.320 -0.000 0.000 0.212 33 K C 2.074 178.732 176.600 0.096 0.000 1.050 33 K CA 1.487 57.859 56.287 0.142 0.000 0.927 33 K CB -1.026 31.540 32.500 0.110 0.000 0.714 33 K HN 0.272 nan 8.250 nan 0.000 0.447 34 A N 0.662 123.537 122.820 0.093 0.000 1.972 34 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 34 A C 2.317 179.935 177.584 0.056 0.000 1.169 34 A CA 2.314 54.386 52.037 0.059 0.000 0.635 34 A CB -1.324 17.706 19.000 0.049 0.000 0.810 34 A HN 0.562 nan 8.150 nan 0.000 0.446 35 T N -1.420 113.183 114.554 0.082 0.000 2.674 35 T HA -0.222 4.128 4.350 -0.000 0.000 0.265 35 T C 1.784 176.502 174.700 0.030 0.000 1.039 35 T CA 1.811 63.943 62.100 0.054 0.000 1.150 35 T CB -0.665 68.251 68.868 0.080 0.000 0.864 35 T HN 0.427 nan 8.240 nan 0.000 0.427 36 N N 1.161 119.884 118.700 0.038 0.000 2.043 36 N HA -0.177 4.563 4.740 -0.000 0.000 0.193 36 N C 2.123 177.651 175.510 0.030 0.000 1.037 36 N CA 1.696 54.760 53.050 0.023 0.000 0.851 36 N CB -0.591 37.911 38.487 0.026 0.000 1.027 36 N HN 0.467 nan 8.380 nan 0.000 0.422 37 Q N 0.288 120.109 119.800 0.035 0.000 2.268 37 Q HA -0.284 4.056 4.340 -0.000 0.000 0.213 37 Q C 1.749 177.772 176.000 0.037 0.000 0.995 37 Q CA 2.201 58.023 55.803 0.031 0.000 0.901 37 Q CB -1.036 27.719 28.738 0.027 0.000 0.921 37 Q HN 0.558 nan 8.270 nan 0.000 0.421 38 T N 0.400 114.982 114.554 0.047 0.000 2.649 38 T HA -0.291 4.059 4.350 -0.000 0.000 0.268 38 T C 0.635 175.385 174.700 0.083 0.000 1.036 38 T CA 2.178 64.325 62.100 0.078 0.000 1.157 38 T CB -0.354 68.582 68.868 0.113 0.000 0.861 38 T HN 0.769 nan 8.240 nan 0.000 0.445 39 N N -0.171 118.570 118.700 0.069 0.000 2.937 39 N HA -0.110 4.630 4.740 -0.000 0.000 0.266 39 N C -1.518 174.020 175.510 0.048 0.000 1.141 39 N CA 0.122 53.200 53.050 0.048 0.000 0.662 39 N CB -0.815 37.691 38.487 0.032 0.000 1.001 39 N HN 0.358 nan 8.380 nan 0.000 0.569 40 I N 1.284 121.884 120.570 0.050 0.000 2.882 40 I HA 0.310 4.479 4.170 -0.000 0.000 0.298 40 I C -0.999 175.126 176.117 0.014 0.000 1.462 40 I CA -0.541 60.776 61.300 0.028 0.000 1.000 40 I CB 2.048 40.096 38.000 0.082 0.000 1.340 40 I HN 0.288 nan 8.210 nan 0.000 0.462 41 N N 2.562 121.250 118.700 -0.020 0.000 2.372 41 N HA 0.488 5.228 4.740 -0.000 0.000 0.285 41 N C -1.085 174.390 175.510 -0.058 0.000 1.008 41 N CA -0.366 52.664 53.050 -0.034 0.000 0.880 41 N CB 2.128 40.597 38.487 -0.031 0.000 1.239 41 N HN 0.384 nan 8.380 nan 0.000 0.484 42 S N 2.010 117.677 115.700 -0.055 0.000 2.498 42 S HA 0.573 5.043 4.470 -0.000 0.000 0.317 42 S C -0.210 174.339 174.600 -0.086 0.000 1.090 42 S CA -0.772 57.389 58.200 -0.065 0.000 1.089 42 S CB 1.350 64.522 63.200 -0.047 0.000 0.997 42 S HN 0.508 nan 8.310 nan 0.000 0.470 43 L N 2.350 123.521 121.223 -0.087 0.000 2.354 43 L HA 1.003 5.343 4.340 -0.000 0.000 0.264 43 L C -1.277 175.550 176.870 -0.071 0.000 1.008 43 L CA -0.700 54.083 54.840 -0.096 0.000 0.819 43 L CB 1.801 43.803 42.059 -0.095 0.000 1.339 43 L HN 0.736 nan 8.230 nan 0.000 0.420 44 A N 3.131 125.907 122.820 -0.072 0.000 2.547 44 A HA 0.786 5.106 4.320 -0.000 0.000 0.297 44 A C -1.359 176.222 177.584 -0.005 0.000 1.056 44 A CA -0.120 51.903 52.037 -0.023 0.000 0.688 44 A CB 1.823 20.814 19.000 -0.016 0.000 1.282 44 A HN 1.320 nan 8.150 nan 0.000 0.400 45 V N -0.961 118.988 119.914 0.058 0.000 3.147 45 V HA 0.746 4.866 4.120 -0.000 0.000 0.306 45 V C -0.677 175.499 176.094 0.137 0.000 1.209 45 V CA -1.263 61.104 62.300 0.111 0.000 1.023 45 V CB 1.784 33.724 31.823 0.195 0.000 1.059 45 V HN 0.975 nan 8.190 nan 0.000 0.435 46 R N 1.364 121.961 120.500 0.161 0.000 2.457 46 R HA 0.680 5.020 4.340 -0.000 0.000 0.284 46 R C 0.727 177.121 176.300 0.157 0.000 1.024 46 R CA 0.057 56.240 56.100 0.139 0.000 1.025 46 R CB 1.765 32.138 30.300 0.121 0.000 1.063 46 R HN 1.078 nan 8.270 nan 0.000 0.493 47 G N 0.812 109.680 108.800 0.113 0.000 3.411 47 G HA2 0.081 4.041 3.960 -0.000 0.000 0.186 47 G HA3 0.081 4.041 3.960 -0.000 0.000 0.186 47 G C 0.333 175.253 174.900 0.035 0.000 1.766 47 G CA 0.044 45.212 45.100 0.114 0.000 0.971 47 G HN 0.479 nan 8.290 nan 0.000 0.590 48 K N -0.907 119.502 120.400 0.014 0.000 2.598 48 K HA 0.111 4.430 4.320 -0.000 0.000 0.214 48 K C -0.390 176.192 176.600 -0.030 0.000 1.575 48 K CA 0.575 56.818 56.287 -0.073 0.000 1.042 48 K CB 1.040 33.541 32.500 0.001 0.000 1.338 48 K HN 0.541 nan 8.250 nan 0.000 0.590 49 D N 0.390 120.809 120.400 0.032 0.000 2.996 49 D HA 0.100 4.739 4.640 -0.000 0.000 0.343 49 D C -0.148 176.201 176.300 0.083 0.000 1.574 49 D CA -0.354 53.675 54.000 0.048 0.000 0.773 49 D CB -0.501 40.333 40.800 0.057 0.000 1.241 49 D HN 0.190 nan 8.370 nan 0.000 0.469 50 C N -1.530 117.824 119.300 0.090 0.000 3.176 50 C HA 0.830 5.290 4.460 -0.000 0.000 0.343 50 C C -1.140 173.923 174.990 0.122 0.000 1.332 50 C CA -0.403 58.689 59.018 0.122 0.000 1.200 50 C CB 1.483 29.338 27.740 0.191 0.000 1.440 50 C HN 0.145 nan 8.230 nan 0.000 0.458 51 T N 0.761 115.400 114.554 0.142 0.000 2.900 51 T HA 0.845 5.195 4.350 -0.000 0.000 0.303 51 T C -0.658 174.132 174.700 0.149 0.000 1.142 51 T CA -0.360 61.821 62.100 0.135 0.000 1.007 51 T CB 1.662 70.597 68.868 0.113 0.000 1.156 51 T HN 2.110 nan 8.240 nan 0.000 0.490 52 V N -0.704 119.290 119.914 0.133 0.000 3.012 52 V HA 0.972 5.092 4.120 -0.000 0.000 0.307 52 V C -0.756 175.385 176.094 0.078 0.000 1.166 52 V CA -1.187 61.181 62.300 0.112 0.000 0.974 52 V CB 1.416 33.315 31.823 0.127 0.000 1.040 52 V HN 0.961 nan 8.190 nan 0.000 0.428 53 V N 0.895 120.840 119.914 0.051 0.000 2.709 53 V HA 0.864 4.984 4.120 -0.000 0.000 0.308 53 V C -0.896 175.183 176.094 -0.026 0.000 1.062 53 V CA -0.640 61.669 62.300 0.014 0.000 0.901 53 V CB 1.572 33.410 31.823 0.024 0.000 1.003 53 V HN 0.785 nan 8.190 nan 0.000 0.425 54 I N 3.424 123.962 120.570 -0.053 0.000 2.441 54 I HA 0.832 5.002 4.170 -0.000 0.000 0.295 54 I C 0.188 176.238 176.117 -0.112 0.000 0.994 54 I CA 0.234 61.475 61.300 -0.098 0.000 1.144 54 I CB 1.931 39.863 38.000 -0.114 0.000 1.314 54 I HN 0.989 nan 8.210 nan 0.000 0.445 55 S N 4.803 120.415 115.700 -0.145 0.000 2.541 55 S HA 0.573 5.042 4.470 -0.000 0.000 0.271 55 S C -1.278 173.201 174.600 -0.203 0.000 1.133 55 S CA -0.778 57.341 58.200 -0.135 0.000 0.876 55 S CB 1.138 64.287 63.200 -0.084 0.000 1.105 55 S HN 0.538 nan 8.310 nan 0.000 0.470 56 Q N 2.159 121.841 119.800 -0.197 0.000 2.306 56 Q HA 0.393 4.733 4.340 -0.000 0.000 0.241 56 Q C -0.512 175.354 176.000 -0.223 0.000 0.948 56 Q CA -0.451 55.214 55.803 -0.231 0.000 0.886 56 Q CB 1.025 29.660 28.738 -0.172 0.000 1.227 56 Q HN 0.536 nan 8.270 nan 0.000 0.457 57 K N 2.192 122.469 120.400 -0.206 0.000 2.682 57 K HA 0.175 4.494 4.320 -0.000 0.000 0.189 57 K C -0.990 175.520 176.600 -0.150 0.000 1.062 57 K CA -0.203 55.959 56.287 -0.209 0.000 0.997 57 K CB 0.279 32.668 32.500 -0.186 0.000 1.405 57 K HN 0.367 nan 8.250 nan 0.000 0.588 58 K N 2.063 122.379 120.400 -0.141 0.000 2.292 58 K HA 0.143 4.463 4.320 -0.000 0.000 0.290 58 K C -0.543 176.004 176.600 -0.088 0.000 1.083 58 K CA -0.317 55.919 56.287 -0.086 0.000 0.918 58 K CB 1.421 33.886 32.500 -0.058 0.000 1.089 58 K HN 0.121 nan 8.250 nan 0.000 0.473 59 V N 6.711 126.585 119.914 -0.067 0.000 2.288 59 V HA 0.064 4.184 4.120 -0.000 0.000 0.266 59 V C -0.811 175.263 176.094 -0.033 0.000 1.048 59 V CA -1.054 61.213 62.300 -0.055 0.000 0.842 59 V CB 0.304 32.097 31.823 -0.050 0.000 1.064 59 V HN 0.807 nan 8.190 nan 0.000 0.472 60 P HA 0.001 nan 4.420 nan 0.000 0.200 60 P C 0.374 177.667 177.300 -0.012 0.000 1.186 60 P CA 0.075 63.166 63.100 -0.016 0.000 0.896 60 P CB -0.004 31.690 31.700 -0.011 0.000 0.729 61 D N 0.979 121.374 120.400 -0.009 0.000 3.061 61 D HA -0.119 4.521 4.640 -0.000 0.000 0.226 61 D C 0.814 177.109 176.300 -0.008 0.000 1.168 61 D CA 0.495 54.492 54.000 -0.006 0.000 0.822 61 D CB 0.299 41.097 40.800 -0.003 0.000 1.152 61 D HN 0.133 nan 8.370 nan 0.000 0.555 62 K N 3.524 123.920 120.400 -0.006 0.000 2.589 62 K HA -0.018 4.302 4.320 -0.000 0.000 0.192 62 K C 1.342 177.939 176.600 -0.005 0.000 1.029 62 K CA 0.106 56.389 56.287 -0.007 0.000 1.031 62 K CB 0.367 32.863 32.500 -0.005 0.000 0.821 62 K HN 0.517 nan 8.250 nan 0.000 0.502 63 L N 0.680 121.901 121.223 -0.004 0.000 2.640 63 L HA 0.161 4.501 4.340 -0.000 0.000 0.230 63 L C 0.701 177.570 176.870 -0.002 0.000 1.123 63 L CA -0.020 54.819 54.840 -0.002 0.000 0.900 63 L CB 0.328 42.387 42.059 -0.000 0.000 1.146 63 L HN 0.099 nan 8.230 nan 0.000 0.484 64 L N -0.721 120.500 121.223 -0.004 0.000 2.855 64 L HA 0.227 4.567 4.340 -0.000 0.000 0.204 64 L C -0.255 176.612 176.870 -0.005 0.000 1.206 64 L CA -0.139 54.699 54.840 -0.003 0.000 0.942 64 L CB 0.267 42.322 42.059 -0.006 0.000 1.832 64 L HN -0.128 nan 8.230 nan 0.000 0.522 65 D N -1.804 118.593 120.400 -0.006 0.000 2.602 65 D HA 0.276 4.916 4.640 -0.000 0.000 0.245 65 D C -2.177 174.115 176.300 -0.015 0.000 1.325 65 D CA -1.680 52.315 54.000 -0.008 0.000 0.952 65 D CB 1.848 42.647 40.800 -0.001 0.000 1.317 65 D HN -0.032 nan 8.370 nan 0.000 0.577 66 P HA -0.130 nan 4.420 nan 0.000 0.220 66 P C 1.037 178.316 177.300 -0.035 0.000 1.144 66 P CA 1.236 64.314 63.100 -0.037 0.000 0.800 66 P CB 0.353 32.030 31.700 -0.038 0.000 0.772 67 T N -1.112 113.430 114.554 -0.020 0.000 2.622 67 T HA -0.192 4.158 4.350 -0.000 0.000 0.266 67 T C 1.875 176.570 174.700 -0.008 0.000 1.047 67 T CA 2.271 64.362 62.100 -0.014 0.000 1.159 67 T CB -1.562 67.305 68.868 -0.003 0.000 0.863 67 T HN 0.311 nan 8.240 nan 0.000 0.422 68 T N 0.971 115.526 114.554 0.002 0.000 2.996 68 T HA -0.005 4.344 4.350 -0.000 0.000 0.271 68 T C 0.707 175.417 174.700 0.017 0.000 1.126 68 T CA 0.201 62.313 62.100 0.019 0.000 1.103 68 T CB -0.913 67.970 68.868 0.025 0.000 0.870 68 T HN 0.150 nan 8.240 nan 0.000 0.528 69 V N 0.927 120.829 119.914 -0.019 0.000 2.743 69 V HA 0.734 4.854 4.120 -0.000 0.000 0.301 69 V C 0.196 176.238 176.094 -0.087 0.000 1.057 69 V CA -0.300 61.968 62.300 -0.052 0.000 1.006 69 V CB 1.168 32.931 31.823 -0.100 0.000 1.024 69 V HN 0.616 nan 8.190 nan 0.000 0.473 70 S N 1.625 117.250 115.700 -0.125 0.000 2.787 70 S HA 0.295 4.764 4.470 -0.000 0.000 0.280 70 S C -1.505 173.075 174.600 -0.034 0.000 0.889 70 S CA -0.498 57.596 58.200 -0.176 0.000 0.926 70 S CB 0.328 63.421 63.200 -0.178 0.000 1.167 70 S HN 0.531 nan 8.310 nan 0.000 0.471 71 Y N 2.259 122.324 120.300 -0.391 0.000 2.707 71 Y HA 0.545 5.095 4.550 -0.000 0.000 0.249 71 Y C 0.137 175.609 175.900 -0.713 0.000 1.166 71 Y CA -0.612 57.218 58.100 -0.450 0.000 1.184 71 Y CB 0.396 38.746 38.460 -0.184 0.000 1.240 71 Y HN 0.513 nan 8.280 nan 0.000 0.547 72 I N 0.791 120.905 120.570 -0.760 0.000 2.569 72 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 72 I C -1.352 174.370 176.117 -0.660 0.000 1.088 72 I CA -0.758 60.211 61.300 -0.552 0.000 1.047 72 I CB 1.989 39.896 38.000 -0.154 0.000 1.237 72 I HN -0.278 nan 8.210 nan 0.000 0.421 73 F N 3.266 123.296 119.950 0.134 0.000 2.603 73 F HA 0.464 4.991 4.527 -0.000 0.000 0.317 73 F C -0.203 175.713 175.800 0.194 0.000 1.066 73 F CA -1.566 56.520 58.000 0.143 0.000 0.941 73 F CB 0.856 39.910 39.000 0.088 0.000 1.291 73 F HN 0.215 nan 8.300 nan 0.000 0.472 74 C N 4.069 123.620 119.300 0.419 0.000 2.158 74 C HA 0.294 4.754 4.460 -0.000 0.000 0.350 74 C C 2.000 177.117 174.990 0.212 0.000 1.064 74 C CA -0.628 58.616 59.018 0.377 0.000 1.507 74 C CB -1.716 26.259 27.740 0.391 0.000 1.934 74 C HN 0.593 nan 8.230 nan 0.000 0.479 75 I N 1.873 122.515 120.570 0.120 0.000 2.113 75 I HA -0.057 4.113 4.170 -0.000 0.000 0.238 75 I C 1.566 177.722 176.117 0.065 0.000 1.070 75 I CA 1.597 62.942 61.300 0.075 0.000 1.332 75 I CB -1.060 36.970 38.000 0.050 0.000 1.044 75 I HN 0.629 nan 8.210 nan 0.000 0.402 76 S N -0.862 114.866 115.700 0.048 0.000 2.745 76 S HA 0.414 4.884 4.470 -0.000 0.000 0.306 76 S C 0.845 175.509 174.600 0.107 0.000 1.137 76 S CA -0.639 57.598 58.200 0.062 0.000 0.900 76 S CB 1.993 65.211 63.200 0.030 0.000 1.176 76 S HN 0.093 nan 8.310 nan 0.000 0.520 77 R N 0.414 120.975 120.500 0.102 0.000 2.200 77 R HA -0.013 4.326 4.340 -0.000 0.000 0.234 77 R C 1.718 178.107 176.300 0.149 0.000 1.127 77 R CA 2.671 58.842 56.100 0.119 0.000 0.989 77 R CB -0.774 29.578 30.300 0.087 0.000 0.869 77 R HN 0.801 nan 8.270 nan 0.000 0.459 78 T N -4.320 110.306 114.554 0.119 0.000 3.009 78 T HA 0.340 4.690 4.350 -0.000 0.000 0.267 78 T C 0.066 174.789 174.700 0.037 0.000 0.942 78 T CA -0.502 61.678 62.100 0.132 0.000 0.883 78 T CB 0.152 69.072 68.868 0.087 0.000 1.192 78 T HN -0.065 nan 8.240 nan 0.000 0.524 79 I N 2.251 122.772 120.570 -0.081 0.000 2.377 79 I HA 0.728 4.898 4.170 -0.000 0.000 0.293 79 I C 0.752 176.507 176.117 -0.604 0.000 0.987 79 I CA -0.677 60.471 61.300 -0.253 0.000 1.185 79 I CB 1.611 39.545 38.000 -0.110 0.000 1.341 79 I HN 0.280 nan 8.210 nan 0.000 0.455 80 G N 5.321 113.468 108.800 -1.088 0.000 2.568 80 G HA2 0.819 4.779 3.960 -0.000 0.000 0.313 80 G HA3 0.819 4.779 3.960 -0.000 0.000 0.313 80 G C -1.239 173.463 174.900 -0.330 0.000 1.227 80 G CA -0.705 43.617 45.100 -1.296 0.000 0.979 80 G HN 0.517 nan 8.290 nan 0.000 0.486 81 M N 1.082 120.657 119.600 -0.042 0.000 2.371 81 M HA 0.576 5.056 4.480 -0.000 0.000 0.287 81 M C -1.852 174.511 176.300 0.106 0.000 1.149 81 M CA -0.809 54.526 55.300 0.057 0.000 0.929 81 M CB 2.271 34.934 32.600 0.106 0.000 1.683 81 M HN 0.547 nan 8.290 nan 0.000 0.470 82 V N 5.054 124.968 119.914 0.000 0.000 2.864 82 V HA 0.886 5.006 4.120 -0.000 0.000 0.314 82 V C -1.613 174.463 176.094 -0.031 0.000 1.073 82 V CA -0.346 61.951 62.300 -0.005 0.000 0.956 82 V CB 2.376 34.187 31.823 -0.019 0.000 1.023 82 V HN 0.724 nan 8.190 nan 0.000 0.435 83 V N 4.760 124.670 119.914 -0.005 0.000 2.610 83 V HA 0.383 4.502 4.120 -0.000 0.000 0.298 83 V C -0.551 175.489 176.094 -0.091 0.000 1.067 83 V CA -0.809 61.457 62.300 -0.058 0.000 0.894 83 V CB 1.728 33.530 31.823 -0.034 0.000 1.015 83 V HN 0.934 nan 8.190 nan 0.000 0.432 84 N N 3.416 122.078 118.700 -0.065 0.000 2.415 84 N HA 0.642 5.382 4.740 -0.000 0.000 0.246 84 N C -0.022 175.441 175.510 -0.078 0.000 1.078 84 N CA 0.885 53.911 53.050 -0.039 0.000 0.942 84 N CB 0.935 39.410 38.487 -0.020 0.000 1.140 84 N HN 1.104 nan 8.380 nan 0.000 0.501 85 G N 2.741 111.447 108.800 -0.156 0.000 2.355 85 G HA2 0.192 4.152 3.960 -0.000 0.000 0.296 85 G HA3 0.192 4.152 3.960 -0.000 0.000 0.296 85 G C -3.177 171.590 174.900 -0.221 0.000 1.507 85 G CA -0.983 44.036 45.100 -0.135 0.000 0.823 85 G HN 0.286 nan 8.290 nan 0.000 0.569 86 P HA 0.084 nan 4.420 nan 0.000 0.258 86 P C 1.352 178.594 177.300 -0.097 0.000 1.187 86 P CA -0.230 62.831 63.100 -0.066 0.000 0.767 86 P CB 0.694 32.380 31.700 -0.023 0.000 0.770 87 I N 8.513 129.038 120.570 -0.074 0.000 2.182 87 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 87 I C -0.800 175.319 176.117 0.003 0.000 1.073 87 I CA 2.316 63.608 61.300 -0.013 0.000 1.335 87 I CB -1.043 37.041 38.000 0.140 0.000 1.031 87 I HN 0.426 nan 8.210 nan 0.000 0.420 88 P HA -0.158 nan 4.420 nan 0.000 0.214 88 P C 1.159 178.438 177.300 -0.036 0.000 1.162 88 P CA 2.028 65.121 63.100 -0.010 0.000 0.879 88 P CB -0.225 31.470 31.700 -0.008 0.000 0.786 89 D N -0.201 120.174 120.400 -0.042 0.000 2.218 89 D HA -0.084 4.556 4.640 -0.000 0.000 0.204 89 D C 2.153 178.413 176.300 -0.067 0.000 0.976 89 D CA 1.468 55.438 54.000 -0.050 0.000 0.853 89 D CB -0.603 40.175 40.800 -0.037 0.000 0.939 89 D HN 0.138 nan 8.370 nan 0.000 0.481 90 A N 0.700 123.471 122.820 -0.082 0.000 1.854 90 A HA -0.142 4.178 4.320 -0.000 0.000 0.214 90 A C 2.053 179.511 177.584 -0.210 0.000 1.192 90 A CA 1.073 53.041 52.037 -0.115 0.000 0.611 90 A CB -0.413 18.547 19.000 -0.066 0.000 0.832 90 A HN 0.098 nan 8.150 nan 0.000 0.442 91 R N -0.108 120.287 120.500 -0.175 0.000 2.185 91 R HA -0.207 4.132 4.340 -0.000 0.000 0.247 91 R C 2.081 178.270 176.300 -0.184 0.000 1.159 91 R CA 1.477 57.444 56.100 -0.222 0.000 0.988 91 R CB -0.516 29.733 30.300 -0.084 0.000 0.871 91 R HN 0.675 nan 8.270 nan 0.000 0.458 92 N N 1.090 119.715 118.700 -0.125 0.000 2.048 92 N HA -0.132 4.607 4.740 -0.000 0.000 0.193 92 N C 1.728 177.186 175.510 -0.086 0.000 1.061 92 N CA 2.013 55.010 53.050 -0.089 0.000 0.849 92 N CB -0.543 37.902 38.487 -0.070 0.000 1.044 92 N HN 0.127 nan 8.380 nan 0.000 0.429 93 A N 0.693 123.471 122.820 -0.070 0.000 1.954 93 A HA -0.192 4.127 4.320 -0.000 0.000 0.222 93 A C 2.421 179.962 177.584 -0.072 0.000 1.199 93 A CA 2.907 54.925 52.037 -0.031 0.000 0.657 93 A CB -1.573 17.412 19.000 -0.024 0.000 0.823 93 A HN 0.603 nan 8.150 nan 0.000 0.463 94 A N -0.753 121.942 122.820 -0.208 0.000 1.859 94 A HA -0.096 4.223 4.320 -0.000 0.000 0.217 94 A C 2.159 179.648 177.584 -0.157 0.000 1.198 94 A CA 1.992 53.845 52.037 -0.306 0.000 0.629 94 A CB -0.816 17.774 19.000 -0.683 0.000 0.830 94 A HN 0.751 nan 8.150 nan 0.000 0.446 95 L N -0.370 120.772 121.223 -0.135 0.000 1.970 95 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 95 L C 2.462 179.317 176.870 -0.025 0.000 1.071 95 L CA 2.726 57.525 54.840 -0.069 0.000 0.751 95 L CB -0.960 41.064 42.059 -0.059 0.000 0.889 95 L HN 0.489 nan 8.230 nan 0.000 0.432 96 R N -0.049 120.446 120.500 -0.009 0.000 2.122 96 R HA -0.201 4.139 4.340 -0.000 0.000 0.236 96 R C 2.172 178.487 176.300 0.025 0.000 1.129 96 R CA 2.281 58.396 56.100 0.024 0.000 0.925 96 R CB -1.238 29.096 30.300 0.057 0.000 0.850 96 R HN 0.508 nan 8.270 nan 0.000 0.431 97 A N 0.721 123.559 122.820 0.030 0.000 1.884 97 A HA -0.316 4.004 4.320 -0.000 0.000 0.219 97 A C 2.192 179.785 177.584 0.015 0.000 1.197 97 A CA 2.310 54.365 52.037 0.031 0.000 0.637 97 A CB -0.882 18.177 19.000 0.098 0.000 0.827 97 A HN 0.530 nan 8.150 nan 0.000 0.450 98 K N -0.669 119.739 120.400 0.013 0.000 2.173 98 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 98 K C 1.794 178.407 176.600 0.021 0.000 1.046 98 K CA 1.560 57.855 56.287 0.015 0.000 0.929 98 K CB -0.280 32.221 32.500 0.001 0.000 0.720 98 K HN 0.456 nan 8.250 nan 0.000 0.453 99 A N 0.082 122.913 122.820 0.020 0.000 2.095 99 A HA 0.035 4.355 4.320 -0.000 0.000 0.212 99 A C 1.604 179.215 177.584 0.045 0.000 1.162 99 A CA 0.269 52.324 52.037 0.029 0.000 0.753 99 A CB -0.025 18.988 19.000 0.022 0.000 0.840 99 A HN 0.228 nan 8.150 nan 0.000 0.468 100 E N 0.481 120.702 120.200 0.035 0.000 2.106 100 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 100 E C 2.237 178.879 176.600 0.070 0.000 0.984 100 E CA 1.250 57.676 56.400 0.044 0.000 0.806 100 E CB -0.410 29.288 29.700 -0.003 0.000 0.750 100 E HN 0.566 nan 8.360 nan 0.000 0.458 101 A N 1.413 124.253 122.820 0.033 0.000 1.897 101 A HA 0.021 4.341 4.320 -0.000 0.000 0.215 101 A C 2.421 180.087 177.584 0.136 0.000 1.181 101 A CA 1.660 53.727 52.037 0.050 0.000 0.620 101 A CB -0.479 18.518 19.000 -0.005 0.000 0.821 101 A HN 0.250 nan 8.150 nan 0.000 0.443 102 A N -0.434 122.445 122.820 0.098 0.000 1.883 102 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 102 A C 2.063 179.727 177.584 0.134 0.000 1.186 102 A CA 1.778 53.874 52.037 0.097 0.000 0.624 102 A CB -0.528 18.506 19.000 0.056 0.000 0.822 102 A HN 0.545 nan 8.150 nan 0.000 0.444 103 E N -1.448 118.836 120.200 0.141 0.000 2.150 103 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 103 E C 1.733 178.488 176.600 0.259 0.000 0.985 103 E CA 0.890 57.394 56.400 0.174 0.000 0.814 103 E CB -0.176 29.608 29.700 0.139 0.000 0.752 103 E HN 0.657 nan 8.360 nan 0.000 0.466 104 F N 1.779 121.794 119.950 0.109 0.000 2.014 104 F HA -0.256 4.271 4.527 -0.000 0.000 0.295 104 F C 2.669 178.540 175.800 0.118 0.000 1.145 104 F CA 2.091 60.172 58.000 0.134 0.000 1.178 104 F CB -0.295 38.696 39.000 -0.015 0.000 0.972 104 F HN -0.076 nan 8.300 nan 0.000 0.476 105 R N -0.025 120.607 120.500 0.220 0.000 2.165 105 R HA -0.324 4.016 4.340 -0.000 0.000 0.254 105 R C 2.096 178.373 176.300 -0.039 0.000 1.153 105 R CA 2.464 58.596 56.100 0.054 0.000 0.971 105 R CB -1.867 28.515 30.300 0.137 0.000 0.878 105 R HN 0.592 nan 8.270 nan 0.000 0.449 106 Y N 0.658 120.918 120.300 -0.067 0.000 2.089 106 Y HA -0.122 4.428 4.550 -0.000 0.000 0.282 106 Y C 1.982 177.764 175.900 -0.197 0.000 1.139 106 Y CA 2.237 60.279 58.100 -0.098 0.000 1.123 106 Y CB -0.341 38.083 38.460 -0.060 0.000 0.980 106 Y HN 0.110 nan 8.280 nan 0.000 0.493 107 K N -1.383 118.775 120.400 -0.404 0.000 2.362 107 K HA -0.124 4.196 4.320 -0.000 0.000 0.200 107 K C 0.444 176.418 176.600 -1.044 0.000 1.046 107 K CA 1.392 57.232 56.287 -0.745 0.000 0.952 107 K CB -0.095 32.062 32.500 -0.571 0.000 0.753 107 K HN 0.472 nan 8.250 nan 0.000 0.466 108 Y N -2.305 117.613 120.300 -0.636 0.000 2.563 108 Y HA 0.235 4.785 4.550 -0.000 0.000 0.250 108 Y C 1.263 176.933 175.900 -0.383 0.000 1.126 108 Y CA 0.021 57.745 58.100 -0.627 0.000 1.231 108 Y CB 1.568 39.372 38.460 -1.095 0.000 1.288 108 Y HN 0.109 nan 8.280 nan 0.000 0.537 109 G N 0.592 109.278 108.800 -0.189 0.000 2.253 109 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.251 109 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.251 109 G C -0.149 174.829 174.900 0.129 0.000 0.998 109 G CA 0.526 45.616 45.100 -0.017 0.000 0.621 109 G HN 0.495 nan 8.290 nan 0.000 0.524 110 Y N 0.087 120.390 120.300 0.006 0.000 2.492 110 Y HA 0.706 5.256 4.550 -0.000 0.000 0.346 110 Y C -0.727 175.315 175.900 0.237 0.000 0.997 110 Y CA -2.014 56.145 58.100 0.099 0.000 1.025 110 Y CB 0.829 39.350 38.460 0.102 0.000 1.263 110 Y HN -0.028 nan 8.280 nan 0.000 0.454 111 D N 3.894 124.473 120.400 0.298 0.000 2.493 111 D HA 0.031 4.671 4.640 -0.000 0.000 0.240 111 D C -0.027 176.409 176.300 0.227 0.000 1.142 111 D CA 0.518 54.660 54.000 0.236 0.000 0.872 111 D CB 0.669 41.571 40.800 0.170 0.000 1.173 111 D HN 0.746 nan 8.370 nan 0.000 0.467 112 M N 3.283 122.928 119.600 0.075 0.000 2.246 112 M HA 0.144 4.623 4.480 -0.000 0.000 0.350 112 M C -2.222 173.973 176.300 -0.175 0.000 1.406 112 M CA -1.116 53.989 55.300 -0.325 0.000 1.089 112 M CB 0.609 32.773 32.600 -0.727 0.000 1.782 112 M HN 0.107 nan 8.290 nan 0.000 0.457 113 P HA 0.120 nan 4.420 nan 0.000 0.274 113 P C 0.279 177.503 177.300 -0.126 0.000 1.256 113 P CA -0.622 62.436 63.100 -0.070 0.000 0.795 113 P CB 0.620 32.311 31.700 -0.015 0.000 1.038 114 C N 1.323 120.599 119.300 -0.040 0.000 2.807 114 C HA -0.204 4.256 4.460 -0.000 0.000 0.290 114 C C 2.433 177.372 174.990 -0.086 0.000 1.210 114 C CA 2.112 61.115 59.018 -0.025 0.000 1.791 114 C CB -1.799 26.023 27.740 0.137 0.000 2.020 114 C HN 0.835 nan 8.230 nan 0.000 0.432 115 D N 0.751 121.208 120.400 0.096 0.000 2.382 115 D HA -0.216 4.424 4.640 -0.000 0.000 0.194 115 D C 1.790 177.878 176.300 -0.353 0.000 1.026 115 D CA 2.793 56.671 54.000 -0.203 0.000 0.913 115 D CB -0.999 39.637 40.800 -0.274 0.000 0.894 115 D HN 0.543 nan 8.370 nan 0.000 0.453 116 V N 0.003 119.722 119.914 -0.326 0.000 2.331 116 V HA -0.126 3.994 4.120 -0.000 0.000 0.242 116 V C 2.760 178.567 176.094 -0.479 0.000 1.034 116 V CA 0.977 63.040 62.300 -0.396 0.000 1.027 116 V CB -1.089 30.497 31.823 -0.395 0.000 0.667 116 V HN 0.143 nan 8.190 nan 0.000 0.457 117 L N 2.057 122.981 121.223 -0.499 0.000 2.021 117 L HA -0.190 4.150 4.340 -0.000 0.000 0.215 117 L C 2.494 178.993 176.870 -0.617 0.000 1.074 117 L CA 2.472 56.993 54.840 -0.531 0.000 0.760 117 L CB -1.333 40.388 42.059 -0.563 0.000 0.889 117 L HN 0.299 nan 8.230 nan 0.000 0.433 118 A N -1.248 121.095 122.820 -0.794 0.000 2.076 118 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 118 A C 2.438 179.615 177.584 -0.679 0.000 1.160 118 A CA 1.986 53.632 52.037 -0.652 0.000 0.653 118 A CB -0.567 18.224 19.000 -0.348 0.000 0.801 118 A HN 0.586 nan 8.150 nan 0.000 0.455 119 K N -0.820 119.116 120.400 -0.774 0.000 2.029 119 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 119 K C 2.328 178.687 176.600 -0.402 0.000 1.042 119 K CA 1.126 56.966 56.287 -0.746 0.000 0.949 119 K CB -0.166 31.980 32.500 -0.591 0.000 0.740 119 K HN 0.298 nan 8.250 nan 0.000 0.442 120 R N 0.489 120.799 120.500 -0.318 0.000 2.127 120 R HA -0.089 4.251 4.340 -0.000 0.000 0.238 120 R C 2.119 178.315 176.300 -0.173 0.000 1.134 120 R CA 1.456 57.433 56.100 -0.204 0.000 0.975 120 R CB -0.200 30.000 30.300 -0.166 0.000 0.865 120 R HN 0.196 nan 8.270 nan 0.000 0.447 121 M N -0.109 119.378 119.600 -0.189 0.000 2.067 121 M HA -0.023 4.457 4.480 -0.000 0.000 0.260 121 M C 2.275 178.525 176.300 -0.083 0.000 1.069 121 M CA 2.039 57.288 55.300 -0.085 0.000 1.117 121 M CB -1.423 31.184 32.600 0.013 0.000 1.334 121 M HN 0.332 nan 8.290 nan 0.000 0.407 122 A N 0.199 122.960 122.820 -0.099 0.000 1.898 122 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 122 A C 2.062 179.589 177.584 -0.095 0.000 1.181 122 A CA 1.889 53.910 52.037 -0.026 0.000 0.620 122 A CB -1.112 17.920 19.000 0.054 0.000 0.819 122 A HN 0.639 nan 8.150 nan 0.000 0.442 123 N N -0.126 118.492 118.700 -0.138 0.000 2.021 123 N HA -0.200 4.540 4.740 -0.000 0.000 0.198 123 N C 1.734 177.131 175.510 -0.188 0.000 1.041 123 N CA 1.639 54.610 53.050 -0.131 0.000 0.862 123 N CB -0.354 38.055 38.487 -0.130 0.000 1.048 123 N HN 0.428 nan 8.380 nan 0.000 0.427 124 L N 0.804 121.888 121.223 -0.233 0.000 1.978 124 L HA -0.248 4.092 4.340 -0.000 0.000 0.218 124 L C 2.406 178.651 176.870 -1.042 0.000 1.075 124 L CA 1.283 55.878 54.840 -0.409 0.000 0.767 124 L CB -0.488 41.431 42.059 -0.233 0.000 0.890 124 L HN 0.189 nan 8.230 nan 0.000 0.434 125 S N -1.165 114.029 115.700 -0.843 0.000 2.442 125 S HA -0.206 4.263 4.470 -0.000 0.000 0.236 125 S C 1.782 176.182 174.600 -0.333 0.000 1.007 125 S CA 0.906 58.656 58.200 -0.749 0.000 0.965 125 S CB -0.167 62.911 63.200 -0.203 0.000 0.773 125 S HN 0.418 nan 8.310 nan 0.000 0.504 126 Q N 1.555 121.223 119.800 -0.219 0.000 2.033 126 Q HA -0.033 4.307 4.340 -0.000 0.000 0.196 126 Q C 2.056 178.036 176.000 -0.033 0.000 0.970 126 Q CA 1.271 57.032 55.803 -0.069 0.000 0.828 126 Q CB -0.426 28.288 28.738 -0.039 0.000 0.895 126 Q HN 0.549 nan 8.270 nan 0.000 0.440 127 I N 0.860 121.395 120.570 -0.058 0.000 2.087 127 I HA -0.366 3.804 4.170 -0.000 0.000 0.240 127 I C 2.282 178.557 176.117 0.264 0.000 1.054 127 I CA 1.711 63.044 61.300 0.056 0.000 1.311 127 I CB -0.963 37.065 38.000 0.046 0.000 1.024 127 I HN 0.140 nan 8.210 nan 0.000 0.402 128 Y N 1.428 121.911 120.300 0.305 0.000 1.940 128 Y HA -0.331 4.219 4.550 -0.000 0.000 0.250 128 Y C 3.000 179.008 175.900 0.180 0.000 1.132 128 Y CA 1.519 59.849 58.100 0.384 0.000 1.079 128 Y CB -2.056 36.464 38.460 0.100 0.000 0.940 128 Y HN 0.157 nan 8.280 nan 0.000 0.490 129 T N 0.072 114.803 114.554 0.295 0.000 2.668 129 T HA -0.385 3.965 4.350 -0.000 0.000 0.265 129 T C 1.883 176.615 174.700 0.053 0.000 1.041 129 T CA 2.376 64.546 62.100 0.116 0.000 1.160 129 T CB -0.463 68.439 68.868 0.056 0.000 0.857 129 T HN 0.505 nan 8.240 nan 0.000 0.455 130 Q N -0.263 119.573 119.800 0.060 0.000 2.212 130 Q HA 0.085 4.425 4.340 -0.000 0.000 0.199 130 Q C 2.395 178.412 176.000 0.028 0.000 0.950 130 Q CA 0.745 56.555 55.803 0.012 0.000 0.863 130 Q CB 0.088 28.832 28.738 0.011 0.000 0.944 130 Q HN 0.374 nan 8.270 nan 0.000 0.465 131 R N -1.017 119.532 120.500 0.082 0.000 2.254 131 R HA 0.153 4.493 4.340 -0.000 0.000 0.195 131 R C 0.371 176.734 176.300 0.105 0.000 0.957 131 R CA 0.831 56.973 56.100 0.069 0.000 1.024 131 R CB 0.330 30.647 30.300 0.028 0.000 0.952 131 R HN 0.263 nan 8.270 nan 0.000 0.484 132 A N 0.185 123.097 122.820 0.153 0.000 3.061 132 A HA -0.211 4.109 4.320 -0.000 0.000 0.244 132 A C 0.437 178.116 177.584 0.158 0.000 1.357 132 A CA 0.964 53.072 52.037 0.118 0.000 0.889 132 A CB -2.659 16.373 19.000 0.053 0.000 1.092 132 A HN 0.698 nan 8.150 nan 0.000 0.694 133 Y N -0.701 119.597 120.300 -0.002 0.000 2.477 133 Y HA 0.601 5.151 4.550 -0.000 0.000 0.303 133 Y C 0.344 176.196 175.900 -0.080 0.000 1.202 133 Y CA 0.232 58.314 58.100 -0.031 0.000 1.282 133 Y CB -0.363 38.086 38.460 -0.019 0.000 1.071 133 Y HN 1.220 nan 8.280 nan 0.000 0.510 134 M N -0.103 119.353 119.600 -0.240 0.000 3.202 134 M HA 0.267 4.747 4.480 -0.000 0.000 0.251 134 M C -1.806 174.368 176.300 -0.210 0.000 0.835 134 M CA -0.933 54.174 55.300 -0.322 0.000 0.812 134 M CB 1.266 33.496 32.600 -0.616 0.000 1.554 134 M HN 0.236 nan 8.290 nan 0.000 0.578 135 R N 0.631 121.032 120.500 -0.166 0.000 2.441 135 R HA 0.793 5.132 4.340 -0.000 0.000 0.284 135 R C -2.849 173.397 176.300 -0.090 0.000 1.070 135 R CA -1.213 54.834 56.100 -0.088 0.000 1.047 135 R CB -0.156 30.110 30.300 -0.056 0.000 1.016 135 R HN 0.365 nan 8.270 nan 0.000 0.477 136 P HA 0.016 nan 4.420 nan 0.000 0.269 136 P C -0.615 176.701 177.300 0.028 0.000 1.209 136 P CA -0.228 62.907 63.100 0.058 0.000 0.776 136 P CB 0.494 32.231 31.700 0.061 0.000 0.876 137 L N 1.122 122.383 121.223 0.062 0.000 2.380 137 L HA 0.381 4.721 4.340 -0.000 0.000 0.273 137 L C 1.410 178.308 176.870 0.046 0.000 1.138 137 L CA -0.429 54.429 54.840 0.031 0.000 0.832 137 L CB 0.155 42.238 42.059 0.039 0.000 1.124 137 L HN 0.474 nan 8.230 nan 0.000 0.454 138 G N 3.143 111.961 108.800 0.029 0.000 3.458 138 G HA2 0.427 4.387 3.960 -0.000 0.000 0.256 138 G HA3 0.427 4.387 3.960 -0.000 0.000 0.256 138 G C -0.093 174.832 174.900 0.041 0.000 0.938 138 G CA -0.093 45.036 45.100 0.049 0.000 1.890 138 G HN 0.486 nan 8.290 nan 0.000 0.639 139 V N -1.644 118.297 119.914 0.045 0.000 2.971 139 V HA 0.686 4.806 4.120 -0.000 0.000 0.309 139 V C -0.681 175.427 176.094 0.024 0.000 1.130 139 V CA -1.505 60.801 62.300 0.010 0.000 0.964 139 V CB 2.156 33.960 31.823 -0.032 0.000 1.029 139 V HN 0.125 nan 8.190 nan 0.000 0.427 140 I N 4.197 124.759 120.570 -0.013 0.000 2.362 140 I HA 0.462 4.632 4.170 -0.000 0.000 0.289 140 I C -0.597 175.469 176.117 -0.085 0.000 0.994 140 I CA -0.563 60.721 61.300 -0.026 0.000 1.158 140 I CB 1.721 39.692 38.000 -0.049 0.000 1.315 140 I HN 0.517 nan 8.210 nan 0.000 0.451 141 L N 5.993 127.138 121.223 -0.131 0.000 2.289 141 L HA 0.529 4.869 4.340 -0.000 0.000 0.285 141 L C -0.246 176.373 176.870 -0.420 0.000 1.049 141 L CA -0.503 54.132 54.840 -0.341 0.000 0.804 141 L CB 1.261 42.999 42.059 -0.535 0.000 1.195 141 L HN 0.510 nan 8.230 nan 0.000 0.428 142 T N 2.041 116.357 114.554 -0.397 0.000 2.912 142 T HA 0.525 4.875 4.350 -0.000 0.000 0.326 142 T C -0.416 174.141 174.700 -0.238 0.000 1.080 142 T CA -0.376 61.594 62.100 -0.216 0.000 1.000 142 T CB 0.119 68.936 68.868 -0.085 0.000 1.008 142 T HN 0.112 nan 8.240 nan 0.000 0.473 143 F N 2.509 122.506 119.950 0.077 0.000 2.385 143 F HA 0.641 5.168 4.527 -0.000 0.000 0.336 143 F C 0.609 176.419 175.800 0.017 0.000 1.100 143 F CA -1.024 56.998 58.000 0.036 0.000 1.116 143 F CB 1.085 40.117 39.000 0.055 0.000 1.166 143 F HN 0.365 nan 8.300 nan 0.000 0.511 144 V N -0.278 119.724 119.914 0.147 0.000 3.007 144 V HA 0.976 5.096 4.120 -0.000 0.000 0.311 144 V C -0.583 175.512 176.094 0.001 0.000 1.120 144 V CA -0.524 61.818 62.300 0.070 0.000 0.980 144 V CB 1.390 33.257 31.823 0.072 0.000 1.033 144 V HN 1.118 nan 8.190 nan 0.000 0.429 145 S N 1.349 117.077 115.700 0.046 0.000 2.625 145 S HA 0.608 5.078 4.470 -0.000 0.000 0.268 145 S C -1.742 172.898 174.600 0.065 0.000 1.075 145 S CA -0.167 58.065 58.200 0.054 0.000 0.936 145 S CB 1.139 64.349 63.200 0.016 0.000 1.190 145 S HN 1.930 nan 8.310 nan 0.000 0.474 146 V N 2.258 122.211 119.914 0.066 0.000 2.509 146 V HA 0.487 4.607 4.120 -0.000 0.000 0.289 146 V C -1.633 174.492 176.094 0.051 0.000 1.026 146 V CA -0.322 62.011 62.300 0.055 0.000 0.872 146 V CB 1.059 32.915 31.823 0.055 0.000 1.017 146 V HN 0.999 nan 8.190 nan 0.000 0.436 147 D N 3.184 123.615 120.400 0.050 0.000 2.185 147 D HA 0.427 5.067 4.640 -0.000 0.000 0.247 147 D C 0.468 176.792 176.300 0.040 0.000 1.027 147 D CA -0.719 53.311 54.000 0.050 0.000 0.861 147 D CB 1.175 42.009 40.800 0.056 0.000 1.202 147 D HN 0.489 nan 8.370 nan 0.000 0.453 148 E N 1.787 122.007 120.200 0.034 0.000 2.888 148 E HA -0.056 4.294 4.350 -0.000 0.000 0.271 148 E C -0.263 176.344 176.600 0.012 0.000 1.527 148 E CA 0.254 56.666 56.400 0.021 0.000 1.700 148 E CB -0.243 29.468 29.700 0.017 0.000 1.410 148 E HN 0.661 nan 8.360 nan 0.000 0.445 149 E N -0.309 119.902 120.200 0.018 0.000 2.614 149 E HA 0.222 4.572 4.350 -0.000 0.000 0.201 149 E C 1.049 177.664 176.600 0.025 0.000 0.889 149 E CA 0.040 56.448 56.400 0.013 0.000 1.564 149 E CB 0.566 30.271 29.700 0.008 0.000 1.623 149 E HN 0.238 nan 8.360 nan 0.000 0.898 150 L N -0.059 121.187 121.223 0.038 0.000 3.521 150 L HA 0.249 4.589 4.340 -0.000 0.000 0.323 150 L C 0.947 177.840 176.870 0.037 0.000 1.268 150 L CA 0.291 55.160 54.840 0.048 0.000 1.064 150 L CB 1.242 43.351 42.059 0.083 0.000 1.455 150 L HN 0.226 nan 8.230 nan 0.000 0.622 151 G N 1.836 110.653 108.800 0.028 0.000 2.622 151 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.307 151 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.307 151 G C -2.279 172.633 174.900 0.020 0.000 1.226 151 G CA -0.303 44.807 45.100 0.017 0.000 0.997 151 G HN 0.181 nan 8.290 nan 0.000 0.551 152 P HA 0.419 nan 4.420 nan 0.000 0.259 152 P C -0.509 176.785 177.300 -0.010 0.000 1.211 152 P CA 0.620 63.723 63.100 0.004 0.000 0.810 152 P CB 0.995 32.684 31.700 -0.019 0.000 0.815 153 S N 3.397 119.093 115.700 -0.006 0.000 2.501 153 S HA 0.682 5.152 4.470 -0.000 0.000 0.301 153 S C -0.394 174.126 174.600 -0.133 0.000 1.096 153 S CA -0.580 57.576 58.200 -0.074 0.000 1.063 153 S CB 0.495 63.728 63.200 0.055 0.000 1.042 153 S HN 0.251 nan 8.310 nan 0.000 0.494 154 I N 3.680 124.010 120.570 -0.401 0.000 2.563 154 I HA 0.335 4.505 4.170 -0.000 0.000 0.285 154 I C -1.770 174.015 176.117 -0.553 0.000 1.123 154 I CA -0.399 60.733 61.300 -0.279 0.000 1.059 154 I CB 1.369 39.313 38.000 -0.094 0.000 1.229 154 I HN 0.627 nan 8.210 nan 0.000 0.442 155 Y N 4.677 125.124 120.300 0.246 0.000 2.477 155 Y HA 0.530 5.080 4.550 -0.000 0.000 0.347 155 Y C -0.235 175.911 175.900 0.410 0.000 0.981 155 Y CA -0.842 57.434 58.100 0.293 0.000 1.033 155 Y CB 2.658 41.300 38.460 0.303 0.000 1.245 155 Y HN 0.350 nan 8.280 nan 0.000 0.455 156 K N 0.756 121.490 120.400 0.556 0.000 2.328 156 K HA 0.689 5.009 4.320 -0.000 0.000 0.246 156 K C -1.215 175.640 176.600 0.426 0.000 0.955 156 K CA -0.643 55.900 56.287 0.428 0.000 0.817 156 K CB 2.150 34.894 32.500 0.407 0.000 1.208 156 K HN 0.681 nan 8.250 nan 0.000 0.432 157 T N 1.230 115.961 114.554 0.296 0.000 2.912 157 T HA 0.384 4.734 4.350 -0.000 0.000 0.299 157 T C -1.666 173.122 174.700 0.147 0.000 1.052 157 T CA -0.751 61.522 62.100 0.289 0.000 0.996 157 T CB 1.061 70.143 68.868 0.357 0.000 1.070 157 T HN 0.726 nan 8.240 nan 0.000 0.465 158 D N 3.396 123.882 120.400 0.144 0.000 2.392 158 D HA 0.543 5.182 4.640 -0.000 0.000 0.246 158 D C -2.099 174.328 176.300 0.211 0.000 1.013 158 D CA -2.044 52.041 54.000 0.141 0.000 0.993 158 D CB 0.980 41.822 40.800 0.070 0.000 1.219 158 D HN 0.175 nan 8.370 nan 0.000 0.538 159 P HA 0.012 nan 4.420 nan 0.000 0.220 159 P C 0.687 178.056 177.300 0.114 0.000 1.148 159 P CA 1.513 64.715 63.100 0.171 0.000 0.803 159 P CB 0.018 31.808 31.700 0.150 0.000 0.782 160 A N -0.057 122.858 122.820 0.159 0.000 2.324 160 A HA 0.404 4.724 4.320 -0.000 0.000 0.240 160 A C 1.053 178.738 177.584 0.170 0.000 1.347 160 A CA 0.287 52.375 52.037 0.086 0.000 1.036 160 A CB -1.728 17.343 19.000 0.119 0.000 0.917 160 A HN 0.218 nan 8.150 nan 0.000 0.519 161 G N -0.186 108.702 108.800 0.147 0.000 2.220 161 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.248 161 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.248 161 G C -0.493 174.572 174.900 0.275 0.000 0.791 161 G CA 0.877 46.056 45.100 0.133 0.000 1.197 161 G HN 1.750 nan 8.290 nan 0.000 0.336 162 Y N 2.894 123.280 120.300 0.144 0.000 2.457 162 Y HA 0.546 5.096 4.550 -0.000 0.000 0.322 162 Y C -1.136 174.922 175.900 0.264 0.000 1.218 162 Y CA -2.387 55.824 58.100 0.185 0.000 1.116 162 Y CB 0.266 38.812 38.460 0.143 0.000 1.335 162 Y HN 1.193 nan 8.280 nan 0.000 0.452 163 Y N 4.813 125.382 120.300 0.447 0.000 2.665 163 Y HA 0.946 5.496 4.550 -0.000 0.000 0.336 163 Y C -1.715 174.329 175.900 0.239 0.000 1.085 163 Y CA -1.351 56.952 58.100 0.340 0.000 1.096 163 Y CB 1.347 39.915 38.460 0.180 0.000 1.301 163 Y HN 0.764 nan 8.280 nan 0.000 0.493 164 V N -0.736 119.028 119.914 -0.250 0.000 3.225 164 V HA 0.791 4.911 4.120 -0.000 0.000 0.298 164 V C -0.891 175.180 176.094 -0.038 0.000 1.674 164 V CA -0.372 61.676 62.300 -0.420 0.000 1.015 164 V CB 1.781 33.473 31.823 -0.217 0.000 1.104 164 V HN 1.459 nan 8.190 nan 0.000 0.482 165 G N 0.138 108.876 108.800 -0.103 0.000 2.420 165 G HA2 0.713 4.673 3.960 -0.000 0.000 0.331 165 G HA3 0.713 4.673 3.960 -0.000 0.000 0.331 165 G C -2.243 172.367 174.900 -0.483 0.000 1.168 165 G CA -0.283 44.818 45.100 0.001 0.000 0.936 165 G HN 0.515 nan 8.290 nan 0.000 0.479 166 Y N -0.291 119.960 120.300 -0.083 0.000 2.442 166 Y HA 0.300 4.849 4.550 -0.000 0.000 0.344 166 Y C 1.274 177.106 175.900 -0.112 0.000 0.976 166 Y CA -1.304 56.747 58.100 -0.082 0.000 1.040 166 Y CB 2.670 41.087 38.460 -0.072 0.000 1.228 166 Y HN 0.655 nan 8.280 nan 0.000 0.451 167 K N 1.166 121.624 120.400 0.097 0.000 2.418 167 K HA 0.631 4.951 4.320 -0.000 0.000 0.195 167 K C -0.161 176.463 176.600 0.040 0.000 1.035 167 K CA 0.751 57.077 56.287 0.065 0.000 1.003 167 K CB 0.605 33.163 32.500 0.097 0.000 0.793 167 K HN 0.495 nan 8.250 nan 0.000 0.494 168 A N 0.451 123.267 122.820 -0.007 0.000 2.541 168 A HA 0.316 4.636 4.320 -0.000 0.000 0.312 168 A C -1.006 176.480 177.584 -0.162 0.000 1.025 168 A CA -0.660 51.333 52.037 -0.073 0.000 0.887 168 A CB 1.047 19.962 19.000 -0.142 0.000 1.189 168 A HN 0.066 nan 8.150 nan 0.000 0.377 169 T N 0.056 114.493 114.554 -0.195 0.000 2.742 169 T HA 0.994 5.344 4.350 -0.000 0.000 0.282 169 T C -0.806 173.720 174.700 -0.289 0.000 1.025 169 T CA 0.300 62.165 62.100 -0.392 0.000 1.020 169 T CB 1.624 70.057 68.868 -0.725 0.000 1.317 169 T HN 2.453 nan 8.240 nan 0.000 0.538 170 A N 1.133 123.752 122.820 -0.335 0.000 2.566 170 A HA 0.704 5.024 4.320 -0.000 0.000 0.297 170 A C -0.822 176.638 177.584 -0.207 0.000 1.059 170 A CA -0.709 51.196 52.037 -0.220 0.000 0.691 170 A CB 1.414 20.308 19.000 -0.176 0.000 1.282 170 A HN 0.863 nan 8.150 nan 0.000 0.401 171 T N -0.061 114.407 114.554 -0.143 0.000 2.861 171 T HA 0.924 5.273 4.350 -0.000 0.000 0.287 171 T C 0.058 174.712 174.700 -0.077 0.000 1.003 171 T CA -0.258 61.772 62.100 -0.117 0.000 0.977 171 T CB 1.711 70.520 68.868 -0.098 0.000 0.996 171 T HN 2.366 nan 8.240 nan 0.000 0.448 172 G N 2.078 110.838 108.800 -0.066 0.000 2.336 172 G HA2 0.397 4.357 3.960 -0.000 0.000 0.300 172 G HA3 0.397 4.357 3.960 -0.000 0.000 0.300 172 G C -2.873 172.009 174.900 -0.029 0.000 1.375 172 G CA -0.894 44.185 45.100 -0.036 0.000 0.885 172 G HN 0.367 nan 8.290 nan 0.000 0.599 173 P HA 0.066 nan 4.420 nan 0.000 0.220 173 P C 0.317 177.611 177.300 -0.009 0.000 1.148 173 P CA 1.158 64.255 63.100 -0.004 0.000 0.803 173 P CB 0.191 31.894 31.700 0.006 0.000 0.782 174 K N -0.104 120.288 120.400 -0.013 0.000 2.540 174 K HA 0.219 4.539 4.320 -0.000 0.000 0.218 174 K C 0.517 177.100 176.600 -0.028 0.000 1.017 174 K CA -0.202 56.077 56.287 -0.013 0.000 1.029 174 K CB 1.341 33.840 32.500 -0.001 0.000 1.348 174 K HN 0.128 nan 8.250 nan 0.000 0.508 175 Q N 0.611 120.386 119.800 -0.041 0.000 1.940 175 Q HA -0.115 4.225 4.340 -0.000 0.000 0.200 175 Q C 1.561 177.524 176.000 -0.061 0.000 0.977 175 Q CA 1.068 56.831 55.803 -0.066 0.000 0.841 175 Q CB 0.032 28.721 28.738 -0.081 0.000 0.901 175 Q HN 0.344 nan 8.270 nan 0.000 0.446 176 Q N 1.027 120.798 119.800 -0.049 0.000 2.325 176 Q HA -0.210 4.130 4.340 -0.000 0.000 0.211 176 Q C 1.425 177.411 176.000 -0.023 0.000 0.988 176 Q CA 1.516 57.296 55.803 -0.038 0.000 0.887 176 Q CB 0.003 28.727 28.738 -0.025 0.000 0.915 176 Q HN 0.278 nan 8.270 nan 0.000 0.440 177 E N -0.474 119.717 120.200 -0.015 0.000 2.008 177 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 177 E C 1.912 178.516 176.600 0.006 0.000 0.986 177 E CA 1.266 57.668 56.400 0.003 0.000 0.807 177 E CB -0.433 29.271 29.700 0.007 0.000 0.766 177 E HN 0.365 nan 8.360 nan 0.000 0.450 178 I N 1.165 121.731 120.570 -0.008 0.000 2.181 178 I HA -0.377 3.793 4.170 -0.000 0.000 0.247 178 I C 2.076 178.166 176.117 -0.046 0.000 1.081 178 I CA 1.632 62.922 61.300 -0.016 0.000 1.340 178 I CB -1.033 36.938 38.000 -0.048 0.000 1.036 178 I HN 0.147 nan 8.210 nan 0.000 0.417 179 T N 0.712 115.225 114.554 -0.068 0.000 2.520 179 T HA -0.234 4.116 4.350 -0.000 0.000 0.258 179 T C 2.005 176.675 174.700 -0.049 0.000 1.125 179 T CA 2.893 64.938 62.100 -0.092 0.000 1.206 179 T CB -0.932 67.883 68.868 -0.089 0.000 0.864 179 T HN 0.611 nan 8.240 nan 0.000 0.400 180 T N 1.945 116.493 114.554 -0.010 0.000 2.736 180 T HA -0.316 4.034 4.350 -0.000 0.000 0.265 180 T C 1.713 176.463 174.700 0.083 0.000 1.031 180 T CA 1.990 64.109 62.100 0.030 0.000 1.155 180 T CB -1.032 67.857 68.868 0.034 0.000 0.849 180 T HN 0.459 nan 8.240 nan 0.000 0.471 181 N N 1.610 120.378 118.700 0.114 0.000 2.025 181 N HA -0.050 4.690 4.740 -0.000 0.000 0.194 181 N C 2.021 177.725 175.510 0.323 0.000 1.044 181 N CA 1.824 55.040 53.050 0.276 0.000 0.851 181 N CB -0.410 38.298 38.487 0.368 0.000 1.036 181 N HN 0.436 nan 8.380 nan 0.000 0.422 182 L N 1.375 122.597 121.223 -0.001 0.000 2.012 182 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 182 L C 2.235 179.189 176.870 0.140 0.000 1.073 182 L CA 1.403 56.166 54.840 -0.128 0.000 0.748 182 L CB -0.726 41.133 42.059 -0.334 0.000 0.891 182 L HN 0.149 nan 8.230 nan 0.000 0.431 183 E N 0.798 121.021 120.200 0.039 0.000 2.070 183 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 183 E C 2.002 178.741 176.600 0.232 0.000 1.004 183 E CA 1.908 58.364 56.400 0.092 0.000 0.805 183 E CB -0.305 29.419 29.700 0.039 0.000 0.744 183 E HN 0.592 nan 8.360 nan 0.000 0.451 184 N N -0.251 118.582 118.700 0.222 0.000 2.142 184 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 184 N C 1.965 177.640 175.510 0.275 0.000 1.023 184 N CA 0.674 53.850 53.050 0.209 0.000 0.852 184 N CB -0.176 38.414 38.487 0.172 0.000 0.998 184 N HN 0.187 nan 8.380 nan 0.000 0.424 185 H N 0.080 119.339 119.070 0.315 0.000 2.518 185 H HA -0.049 4.506 4.556 -0.000 0.000 0.289 185 H C 1.166 176.646 175.328 0.252 0.000 1.051 185 H CA 1.167 57.427 56.048 0.353 0.000 1.280 185 H CB -0.063 30.074 29.762 0.626 0.000 1.380 185 H HN 0.297 nan 8.280 nan 0.000 0.566 186 F N 0.524 120.624 119.950 0.250 0.000 2.446 186 F HA 0.082 4.609 4.527 -0.000 0.000 0.292 186 F C 2.434 178.272 175.800 0.065 0.000 1.096 186 F CA 0.098 58.195 58.000 0.161 0.000 1.438 186 F CB 0.332 39.409 39.000 0.128 0.000 1.107 186 F HN 0.029 nan 8.300 nan 0.000 0.546 187 K N 0.336 120.861 120.400 0.208 0.000 2.211 187 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 187 K C 1.698 178.316 176.600 0.030 0.000 1.050 187 K CA 1.046 57.397 56.287 0.107 0.000 0.945 187 K CB -0.020 32.538 32.500 0.096 0.000 0.732 187 K HN 0.237 nan 8.250 nan 0.000 0.451 188 K N 0.460 120.856 120.400 -0.007 0.000 2.056 188 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 188 K C 2.348 178.861 176.600 -0.145 0.000 1.035 188 K CA 1.282 57.524 56.287 -0.075 0.000 0.955 188 K CB -0.240 32.202 32.500 -0.097 0.000 0.769 188 K HN 0.097 nan 8.250 nan 0.000 0.447 189 S N 1.369 116.916 115.700 -0.254 0.000 2.462 189 S HA -0.170 4.300 4.470 -0.000 0.000 0.243 189 S C 1.052 175.503 174.600 -0.249 0.000 1.003 189 S CA 1.179 59.194 58.200 -0.308 0.000 0.970 189 S CB -0.222 62.714 63.200 -0.441 0.000 0.762 189 S HN 0.151 nan 8.310 nan 0.000 0.510 190 K N 0.072 120.368 120.400 -0.174 0.000 3.526 190 K HA -0.233 4.087 4.320 -0.000 0.000 0.295 190 K C 0.749 177.290 176.600 -0.099 0.000 1.171 190 K CA 1.709 57.938 56.287 -0.095 0.000 1.040 190 K CB -2.390 30.072 32.500 -0.063 0.000 1.370 190 K HN 0.893 nan 8.250 nan 0.000 0.417 191 I N -0.436 120.011 120.570 -0.207 0.000 3.276 191 I HA 0.146 4.316 4.170 -0.000 0.000 0.306 191 I C 1.095 177.138 176.117 -0.123 0.000 1.060 191 I CA 0.076 61.258 61.300 -0.198 0.000 1.133 191 I CB 0.411 38.181 38.000 -0.384 0.000 1.473 191 I HN -0.076 nan 8.210 nan 0.000 0.649 192 D N 0.124 120.537 120.400 0.022 0.000 2.525 192 D HA 0.172 4.812 4.640 -0.000 0.000 0.229 192 D C -0.154 176.407 176.300 0.435 0.000 1.202 192 D CA -0.054 54.117 54.000 0.286 0.000 0.828 192 D CB -0.516 40.424 40.800 0.234 0.000 1.008 192 D HN 0.961 nan 8.370 nan 0.000 0.493 193 H N -2.777 116.408 119.070 0.192 0.000 2.888 193 H HA 0.448 5.004 4.556 -0.000 0.000 0.267 193 H C -1.522 173.778 175.328 -0.048 0.000 1.482 193 H CA -1.074 55.080 56.048 0.178 0.000 1.165 193 H CB 0.090 29.916 29.762 0.107 0.000 1.866 193 H HN -0.193 nan 8.280 nan 0.000 0.599 194 I N 2.421 123.110 120.570 0.199 0.000 2.304 194 I HA 0.200 4.370 4.170 -0.000 0.000 0.291 194 I C 0.140 176.298 176.117 0.067 0.000 1.018 194 I CA -0.358 60.910 61.300 -0.053 0.000 1.260 194 I CB 0.186 38.097 38.000 -0.149 0.000 1.390 194 I HN 0.580 nan 8.210 nan 0.000 0.475 195 N N 5.830 124.454 118.700 -0.128 0.000 2.452 195 N HA 0.207 4.947 4.740 -0.000 0.000 0.266 195 N C -0.456 175.037 175.510 -0.028 0.000 1.175 195 N CA 0.679 53.706 53.050 -0.039 0.000 0.945 195 N CB 0.217 38.631 38.487 -0.121 0.000 1.063 195 N HN 0.591 nan 8.380 nan 0.000 0.472 196 E N 1.840 122.059 120.200 0.031 0.000 2.790 196 E HA 0.046 4.396 4.350 -0.000 0.000 0.298 196 E C -0.816 175.815 176.600 0.051 0.000 1.166 196 E CA -0.259 56.154 56.400 0.022 0.000 0.924 196 E CB -0.256 29.447 29.700 0.005 0.000 1.144 196 E HN 0.361 nan 8.360 nan 0.000 0.455 197 E N 0.595 120.821 120.200 0.042 0.000 2.127 197 E HA 0.277 4.627 4.350 -0.000 0.000 0.191 197 E C -0.049 176.599 176.600 0.079 0.000 0.964 197 E CA 0.761 57.194 56.400 0.055 0.000 0.832 197 E CB 0.250 29.972 29.700 0.037 0.000 0.790 197 E HN 0.311 nan 8.360 nan 0.000 0.465 198 S N 1.606 117.330 115.700 0.041 0.000 2.562 198 S HA 0.060 4.530 4.470 -0.000 0.000 0.275 198 S C 0.710 175.353 174.600 0.070 0.000 1.281 198 S CA -0.807 57.393 58.200 -0.000 0.000 1.045 198 S CB 0.350 63.467 63.200 -0.139 0.000 0.962 198 S HN 0.381 nan 8.310 nan 0.000 0.503 199 W N 2.484 123.834 121.300 0.083 0.000 2.379 199 W HA -0.090 4.570 4.660 -0.000 0.000 0.307 199 W C 0.907 177.480 176.519 0.090 0.000 1.200 199 W CA 0.936 58.341 57.345 0.100 0.000 1.297 199 W CB -1.369 28.175 29.460 0.140 0.000 1.140 199 W HN 0.666 nan 8.180 nan 0.000 0.507 200 E N 1.253 121.237 120.200 -0.361 0.000 2.108 200 E HA -0.255 4.095 4.350 -0.000 0.000 0.203 200 E C 2.130 178.688 176.600 -0.071 0.000 1.022 200 E CA 2.652 58.837 56.400 -0.357 0.000 0.823 200 E CB -0.366 28.948 29.700 -0.643 0.000 0.744 200 E HN 0.046 nan 8.360 nan 0.000 0.456 201 K N 0.278 120.637 120.400 -0.068 0.000 2.057 201 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 201 K C 2.248 178.923 176.600 0.125 0.000 1.049 201 K CA 1.042 57.343 56.287 0.022 0.000 0.931 201 K CB -0.516 31.983 32.500 -0.001 0.000 0.714 201 K HN 0.105 nan 8.250 nan 0.000 0.440 202 V N 1.288 121.298 119.914 0.161 0.000 2.261 202 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 202 V C 2.576 178.845 176.094 0.291 0.000 1.047 202 V CA 1.442 63.884 62.300 0.237 0.000 1.015 202 V CB -0.646 31.314 31.823 0.228 0.000 0.642 202 V HN -0.046 nan 8.190 nan 0.000 0.446 203 V N 0.245 120.299 119.914 0.234 0.000 2.222 203 V HA -0.410 3.710 4.120 -0.000 0.000 0.252 203 V C 2.439 178.623 176.094 0.149 0.000 1.060 203 V CA 2.619 65.031 62.300 0.185 0.000 1.027 203 V CB -0.974 30.962 31.823 0.189 0.000 0.644 203 V HN 0.624 nan 8.190 nan 0.000 0.448 204 E N -0.532 119.749 120.200 0.135 0.000 2.086 204 E HA -0.331 4.019 4.350 -0.000 0.000 0.205 204 E C 1.992 178.674 176.600 0.137 0.000 1.027 204 E CA 2.158 58.626 56.400 0.112 0.000 0.830 204 E CB -0.440 29.319 29.700 0.098 0.000 0.751 204 E HN 0.657 nan 8.360 nan 0.000 0.456 205 F N 1.224 121.219 119.950 0.075 0.000 2.091 205 F HA -0.306 4.221 4.527 -0.000 0.000 0.299 205 F C 2.216 178.086 175.800 0.116 0.000 1.103 205 F CA 1.778 59.835 58.000 0.095 0.000 1.228 205 F CB -0.235 38.821 39.000 0.094 0.000 0.984 205 F HN -0.005 nan 8.300 nan 0.000 0.477 206 A N 1.016 123.760 122.820 -0.126 0.000 1.855 206 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 206 A C 2.207 179.722 177.584 -0.115 0.000 1.191 206 A CA 1.848 53.770 52.037 -0.192 0.000 0.613 206 A CB -1.279 17.723 19.000 0.004 0.000 0.829 206 A HN 0.522 nan 8.150 nan 0.000 0.442 207 I N -0.200 120.354 120.570 -0.026 0.000 2.145 207 I HA -0.305 3.865 4.170 -0.000 0.000 0.244 207 I C 2.566 178.718 176.117 0.060 0.000 1.075 207 I CA 1.867 63.192 61.300 0.041 0.000 1.332 207 I CB -1.358 36.684 38.000 0.070 0.000 1.033 207 I HN 0.244 nan 8.210 nan 0.000 0.410 208 T N -0.553 113.987 114.554 -0.025 0.000 2.580 208 T HA -0.269 4.081 4.350 -0.000 0.000 0.265 208 T C 1.940 176.577 174.700 -0.105 0.000 1.063 208 T CA 1.702 63.762 62.100 -0.067 0.000 1.170 208 T CB -0.547 68.257 68.868 -0.108 0.000 0.863 208 T HN 0.373 nan 8.240 nan 0.000 0.418 209 H N 0.088 118.968 119.070 -0.316 0.000 2.543 209 H HA 0.113 4.669 4.556 -0.000 0.000 0.286 209 H C 1.987 177.240 175.328 -0.124 0.000 1.037 209 H CA 0.953 56.835 56.048 -0.278 0.000 1.250 209 H CB -0.116 29.336 29.762 -0.517 0.000 1.373 209 H HN 0.367 nan 8.280 nan 0.000 0.580 210 M N -0.913 118.729 119.600 0.070 0.000 2.557 210 M HA 0.005 4.485 4.480 -0.000 0.000 0.262 210 M C 1.920 178.337 176.300 0.196 0.000 1.168 210 M CA 0.673 56.050 55.300 0.128 0.000 1.194 210 M CB 0.195 32.862 32.600 0.111 0.000 1.311 210 M HN 0.034 nan 8.290 nan 0.000 0.489 211 I N 1.461 122.158 120.570 0.212 0.000 2.087 211 I HA -0.383 3.787 4.170 -0.000 0.000 0.240 211 I C 1.597 177.683 176.117 -0.053 0.000 1.054 211 I CA 1.787 63.085 61.300 -0.003 0.000 1.311 211 I CB -0.806 37.149 38.000 -0.075 0.000 1.024 211 I HN 0.324 nan 8.210 nan 0.000 0.402 212 D N 0.948 121.322 120.400 -0.044 0.000 2.190 212 D HA -0.178 4.462 4.640 -0.000 0.000 0.200 212 D C 2.029 178.314 176.300 -0.026 0.000 0.992 212 D CA 1.561 55.524 54.000 -0.062 0.000 0.854 212 D CB -0.247 40.485 40.800 -0.113 0.000 0.936 212 D HN 0.440 nan 8.370 nan 0.000 0.462 213 A N -0.583 122.248 122.820 0.018 0.000 2.208 213 A HA 0.139 4.459 4.320 -0.000 0.000 0.209 213 A C 1.910 179.515 177.584 0.035 0.000 1.161 213 A CA 0.312 52.374 52.037 0.042 0.000 0.782 213 A CB -0.092 18.955 19.000 0.077 0.000 0.816 213 A HN 0.217 nan 8.150 nan 0.000 0.477 214 L N -2.110 119.131 121.223 0.029 0.000 2.672 214 L HA 0.275 4.615 4.340 -0.000 0.000 0.236 214 L C 1.419 178.276 176.870 -0.021 0.000 1.092 214 L CA 0.498 55.353 54.840 0.025 0.000 0.887 214 L CB 0.111 42.220 42.059 0.084 0.000 1.168 214 L HN 0.475 nan 8.230 nan 0.000 0.502 215 G N 1.692 110.460 108.800 -0.053 0.000 2.272 215 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.280 215 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.280 215 G C -0.011 174.828 174.900 -0.102 0.000 1.067 215 G CA 0.551 45.610 45.100 -0.068 0.000 0.902 215 G HN 0.285 nan 8.290 nan 0.000 0.500 216 T N -1.003 113.444 114.554 -0.179 0.000 2.889 216 T HA 0.555 4.905 4.350 -0.000 0.000 0.315 216 T C -1.124 173.218 174.700 -0.597 0.000 1.291 216 T CA -0.566 61.366 62.100 -0.281 0.000 1.028 216 T CB 2.404 71.163 68.868 -0.180 0.000 1.235 216 T HN 0.323 nan 8.240 nan 0.000 0.491 217 E N 0.949 120.818 120.200 -0.552 0.000 2.227 217 E HA 0.723 5.073 4.350 -0.000 0.000 0.268 217 E C -1.664 174.594 176.600 -0.571 0.000 0.907 217 E CA -0.834 55.174 56.400 -0.654 0.000 0.786 217 E CB 0.727 30.246 29.700 -0.301 0.000 1.191 217 E HN 0.415 nan 8.360 nan 0.000 0.411 218 F N 1.249 121.182 119.950 -0.028 0.000 2.520 218 F HA 0.491 5.018 4.527 -0.000 0.000 0.322 218 F C 0.832 176.616 175.800 -0.027 0.000 1.103 218 F CA -1.030 56.952 58.000 -0.030 0.000 0.926 218 F CB 1.387 40.366 39.000 -0.034 0.000 1.154 218 F HN 0.387 nan 8.300 nan 0.000 0.453 219 S N 1.313 117.099 115.700 0.143 0.000 2.546 219 S HA 0.357 4.827 4.470 -0.000 0.000 0.265 219 S C 0.026 174.665 174.600 0.065 0.000 1.190 219 S CA -0.869 57.373 58.200 0.071 0.000 1.014 219 S CB 0.283 63.506 63.200 0.038 0.000 1.087 219 S HN 0.693 nan 8.310 nan 0.000 0.525 220 K N 0.582 121.000 120.400 0.031 0.000 2.997 220 K HA 0.432 4.752 4.320 -0.000 0.000 0.249 220 K C 0.111 176.709 176.600 -0.004 0.000 1.284 220 K CA -0.387 55.909 56.287 0.014 0.000 1.245 220 K CB -0.486 32.020 32.500 0.009 0.000 1.670 220 K HN 0.558 nan 8.250 nan 0.000 0.385 221 N N 0.490 119.184 118.700 -0.010 0.000 2.146 221 N HA -0.132 4.608 4.740 -0.000 0.000 0.302 221 N C -0.102 175.383 175.510 -0.042 0.000 1.273 221 N CA 0.343 53.375 53.050 -0.031 0.000 1.214 221 N CB -0.022 38.452 38.487 -0.022 0.000 1.768 221 N HN 0.369 nan 8.380 nan 0.000 0.835 222 D N 1.034 121.425 120.400 -0.015 0.000 2.347 222 D HA 0.178 4.818 4.640 -0.000 0.000 0.215 222 D C 0.621 176.862 176.300 -0.098 0.000 0.976 222 D CA 0.636 54.629 54.000 -0.011 0.000 0.884 222 D CB 0.438 41.293 40.800 0.090 0.000 0.915 222 D HN 0.364 nan 8.370 nan 0.000 0.526 223 L N -0.444 120.698 121.223 -0.134 0.000 2.260 223 L HA 0.558 4.898 4.340 -0.000 0.000 0.265 223 L C -0.578 176.179 176.870 -0.187 0.000 1.015 223 L CA -0.986 53.715 54.840 -0.232 0.000 0.826 223 L CB 1.846 43.718 42.059 -0.310 0.000 1.373 223 L HN -0.243 nan 8.230 nan 0.000 0.450 224 E N 0.465 120.541 120.200 -0.206 0.000 2.313 224 E HA 0.577 4.927 4.350 -0.000 0.000 0.280 224 E C -1.945 174.561 176.600 -0.157 0.000 0.898 224 E CA -0.288 56.008 56.400 -0.173 0.000 0.803 224 E CB 1.924 31.512 29.700 -0.186 0.000 1.286 224 E HN 0.226 nan 8.360 nan 0.000 0.401 225 V N 2.321 122.149 119.914 -0.144 0.000 3.049 225 V HA 0.975 5.095 4.120 -0.000 0.000 0.309 225 V C 0.121 176.117 176.094 -0.164 0.000 1.148 225 V CA -0.348 61.876 62.300 -0.127 0.000 0.990 225 V CB 2.351 34.113 31.823 -0.101 0.000 1.039 225 V HN 0.701 nan 8.190 nan 0.000 0.430 226 G N 0.896 109.620 108.800 -0.126 0.000 2.563 226 G HA2 0.721 4.681 3.960 -0.000 0.000 0.302 226 G HA3 0.721 4.681 3.960 -0.000 0.000 0.302 226 G C -1.815 173.005 174.900 -0.132 0.000 1.301 226 G CA -0.631 44.354 45.100 -0.191 0.000 0.965 226 G HN 0.616 nan 8.290 nan 0.000 0.480 227 V N 0.217 119.944 119.914 -0.312 0.000 2.638 227 V HA 0.751 4.871 4.120 -0.000 0.000 0.306 227 V C 0.101 176.316 176.094 0.201 0.000 1.052 227 V CA -0.886 61.357 62.300 -0.096 0.000 0.885 227 V CB 1.601 33.241 31.823 -0.305 0.000 0.999 227 V HN 1.202 nan 8.190 nan 0.000 0.424 228 A N 3.132 126.142 122.820 0.317 0.000 2.258 228 A HA 0.802 5.121 4.320 -0.000 0.000 0.316 228 A C 0.361 178.064 177.584 0.198 0.000 1.279 228 A CA -0.009 52.262 52.037 0.391 0.000 0.876 228 A CB 0.902 20.096 19.000 0.323 0.000 1.170 228 A HN 0.995 nan 8.150 nan 0.000 0.520 229 T N -0.523 114.102 114.554 0.119 0.000 2.906 229 T HA 0.502 4.852 4.350 -0.000 0.000 0.283 229 T C 0.293 175.004 174.700 0.018 0.000 1.098 229 T CA -0.520 61.583 62.100 0.004 0.000 0.960 229 T CB 0.293 69.050 68.868 -0.185 0.000 1.776 229 T HN 0.342 nan 8.240 nan 0.000 0.594 230 K N 2.051 122.444 120.400 -0.012 0.000 2.111 230 K HA 0.180 4.500 4.320 -0.000 0.000 0.249 230 K C -0.741 175.855 176.600 -0.006 0.000 1.157 230 K CA -0.111 56.178 56.287 0.004 0.000 1.048 230 K CB -1.906 30.597 32.500 0.005 0.000 1.498 230 K HN 0.605 nan 8.250 nan 0.000 0.344 231 D N 1.975 122.386 120.400 0.018 0.000 2.746 231 D HA -0.198 4.442 4.640 -0.000 0.000 0.241 231 D C -0.520 175.784 176.300 0.007 0.000 1.140 231 D CA 0.682 54.699 54.000 0.029 0.000 0.707 231 D CB -0.784 40.034 40.800 0.030 0.000 1.034 231 D HN 0.472 nan 8.370 nan 0.000 0.423 232 K N 0.497 120.897 120.400 0.001 0.000 3.564 232 K HA 0.149 4.469 4.320 -0.000 0.000 0.157 232 K C -0.969 175.592 176.600 -0.064 0.000 1.017 232 K CA -0.590 55.659 56.287 -0.063 0.000 0.802 232 K CB -0.451 31.941 32.500 -0.180 0.000 0.764 232 K HN 0.067 nan 8.250 nan 0.000 0.460 233 F N 3.263 123.209 119.950 -0.006 0.000 2.623 233 F HA 0.294 4.820 4.527 -0.000 0.000 0.386 233 F C -0.491 175.472 175.800 0.271 0.000 1.068 233 F CA 0.573 58.661 58.000 0.147 0.000 1.265 233 F CB 0.232 39.305 39.000 0.122 0.000 1.026 233 F HN 0.156 nan 8.300 nan 0.000 0.568 234 F N 2.799 122.132 119.950 -1.028 0.000 2.591 234 F HA 0.547 5.074 4.527 -0.000 0.000 0.309 234 F C -0.864 174.407 175.800 -0.881 0.000 1.098 234 F CA -2.061 55.477 58.000 -0.770 0.000 0.937 234 F CB 0.009 38.758 39.000 -0.419 0.000 1.250 234 F HN 0.412 nan 8.300 nan 0.000 0.447 235 T N 1.029 115.242 114.554 -0.568 0.000 2.897 235 T HA 0.598 4.948 4.350 -0.000 0.000 0.294 235 T C -0.045 174.374 174.700 -0.468 0.000 1.004 235 T CA -0.643 61.169 62.100 -0.479 0.000 1.106 235 T CB 1.103 69.844 68.868 -0.211 0.000 0.949 235 T HN 0.718 nan 8.240 nan 0.000 0.520 236 L N 3.503 124.462 121.223 -0.441 0.000 2.360 236 L HA 0.313 4.653 4.340 -0.000 0.000 0.276 236 L C 1.181 177.937 176.870 -0.189 0.000 1.121 236 L CA -0.463 54.175 54.840 -0.336 0.000 0.845 236 L CB 0.789 42.686 42.059 -0.270 0.000 1.143 236 L HN 0.979 nan 8.230 nan 0.000 0.452 237 S N 2.552 118.175 115.700 -0.129 0.000 2.693 237 S HA 0.480 4.950 4.470 -0.000 0.000 0.276 237 S C 1.207 175.775 174.600 -0.053 0.000 1.192 237 S CA -0.210 57.944 58.200 -0.076 0.000 0.994 237 S CB 1.671 64.844 63.200 -0.045 0.000 1.012 237 S HN 0.683 nan 8.310 nan 0.000 0.550 238 A N 1.251 124.046 122.820 -0.042 0.000 1.896 238 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 238 A C 2.187 179.761 177.584 -0.016 0.000 1.206 238 A CA 2.058 54.076 52.037 -0.031 0.000 0.647 238 A CB -1.230 17.756 19.000 -0.025 0.000 0.828 238 A HN 0.880 nan 8.150 nan 0.000 0.455 239 E N 0.208 120.405 120.200 -0.006 0.000 2.006 239 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 239 E C 1.779 178.387 176.600 0.014 0.000 0.993 239 E CA 1.592 57.996 56.400 0.005 0.000 0.808 239 E CB -0.959 28.747 29.700 0.011 0.000 0.764 239 E HN 0.916 nan 8.360 nan 0.000 0.449 240 N N 1.232 119.947 118.700 0.025 0.000 2.132 240 N HA -0.174 4.565 4.740 -0.000 0.000 0.191 240 N C 2.060 177.593 175.510 0.039 0.000 1.015 240 N CA 1.215 54.294 53.050 0.050 0.000 0.864 240 N CB -0.465 38.074 38.487 0.087 0.000 1.006 240 N HN 0.102 nan 8.380 nan 0.000 0.430 241 I N 0.618 121.195 120.570 0.012 0.000 2.151 241 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 241 I C 2.739 178.863 176.117 0.011 0.000 1.080 241 I CA 1.568 62.868 61.300 0.000 0.000 1.339 241 I CB -0.276 37.706 38.000 -0.030 0.000 1.039 241 I HN 0.250 nan 8.210 nan 0.000 0.409 242 E N 1.456 121.662 120.200 0.010 0.000 2.038 242 E HA -0.315 4.035 4.350 -0.000 0.000 0.195 242 E C 1.990 178.599 176.600 0.016 0.000 1.000 242 E CA 1.838 58.246 56.400 0.015 0.000 0.803 242 E CB -0.403 29.303 29.700 0.011 0.000 0.750 242 E HN 0.383 nan 8.360 nan 0.000 0.448 243 E N -0.509 119.700 120.200 0.015 0.000 2.284 243 E HA -0.286 4.064 4.350 -0.000 0.000 0.200 243 E C 1.831 178.434 176.600 0.005 0.000 1.008 243 E CA 1.017 57.422 56.400 0.009 0.000 0.829 243 E CB -0.023 29.682 29.700 0.009 0.000 0.744 243 E HN 0.013 nan 8.360 nan 0.000 0.491 244 R N -0.294 120.215 120.500 0.014 0.000 2.200 244 R HA 0.070 4.410 4.340 -0.000 0.000 0.208 244 R C 2.145 178.459 176.300 0.023 0.000 1.033 244 R CA 0.453 56.562 56.100 0.015 0.000 1.000 244 R CB -0.012 30.307 30.300 0.032 0.000 0.906 244 R HN 0.218 nan 8.270 nan 0.000 0.462 245 L N -1.075 120.164 121.223 0.027 0.000 2.179 245 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 245 L C 2.000 178.881 176.870 0.017 0.000 1.096 245 L CA 0.520 55.379 54.840 0.031 0.000 0.779 245 L CB -0.448 41.633 42.059 0.038 0.000 0.922 245 L HN -0.044 nan 8.230 nan 0.000 0.443 246 V N 0.514 120.435 119.914 0.011 0.000 2.223 246 V HA -0.328 3.792 4.120 -0.000 0.000 0.244 246 V C 2.848 178.944 176.094 0.002 0.000 1.045 246 V CA 1.988 64.291 62.300 0.004 0.000 1.000 246 V CB -0.865 30.959 31.823 0.001 0.000 0.635 246 V HN 0.474 nan 8.190 nan 0.000 0.445 247 A N 0.897 123.717 122.820 -0.000 0.000 1.870 247 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 247 A C 1.512 179.100 177.584 0.007 0.000 1.224 247 A CA 2.244 54.279 52.037 -0.003 0.000 0.650 247 A CB -0.895 18.099 19.000 -0.011 0.000 0.836 247 A HN 0.762 nan 8.150 nan 0.000 0.454 248 I N -4.284 116.296 120.570 0.016 0.000 2.206 248 I HA 0.621 4.791 4.170 -0.000 0.000 0.292 248 I C 0.434 176.559 176.117 0.013 0.000 1.156 248 I CA 0.205 61.518 61.300 0.021 0.000 1.356 248 I CB 0.235 38.256 38.000 0.035 0.000 1.494 248 I HN 0.181 nan 8.210 nan 0.000 0.601 249 A N 4.695 127.519 122.820 0.006 0.000 1.773 249 A HA 0.110 4.430 4.320 -0.000 0.000 0.210 249 A C 2.061 179.643 177.584 -0.003 0.000 1.775 249 A CA 0.252 52.288 52.037 -0.000 0.000 1.157 249 A CB -0.017 18.983 19.000 -0.001 0.000 1.119 249 A HN 0.560 nan 8.150 nan 0.000 0.501 250 E N 0.740 120.939 120.200 -0.001 0.000 2.033 250 E HA -0.218 4.131 4.350 -0.000 0.000 0.189 250 E C 1.816 178.417 176.600 0.001 0.000 0.979 250 E CA 1.340 57.739 56.400 -0.002 0.000 0.802 250 E CB -0.886 28.813 29.700 -0.002 0.000 0.763 250 E HN 0.607 nan 8.360 nan 0.000 0.449 251 Q N 1.763 121.566 119.800 0.005 0.000 2.449 251 Q HA -0.130 4.210 4.340 -0.000 0.000 0.214 251 Q C -0.337 175.671 176.000 0.014 0.000 0.986 251 Q CA 1.022 56.832 55.803 0.011 0.000 0.893 251 Q CB -0.122 28.626 28.738 0.017 0.000 0.940 251 Q HN 0.203 nan 8.270 nan 0.000 0.477 252 D N 0.000 120.405 120.400 0.009 0.000 6.856 252 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 252 D CA 0.000 54.003 54.000 0.005 0.000 0.868 252 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 252 D HN 0.000 nan 8.370 nan 0.000 0.683