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_O 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 0.000 175.363 175.328 0.058 0.000 0.993 15 H CA 0.000 56.102 56.048 0.090 0.000 1.023 15 H CB 0.000 29.799 29.762 0.062 0.000 1.292 16 I N 1.199 121.950 120.570 0.301 0.000 9.254 16 I HA -0.278 3.892 4.170 -0.000 0.000 0.126 16 I C -0.226 175.924 176.117 0.055 0.000 1.868 16 I CA 0.907 62.284 61.300 0.129 0.000 2.042 16 I CB -0.428 37.600 38.000 0.048 0.000 3.981 16 I HN 0.725 nan 8.210 nan 0.000 0.171 17 T N 5.213 119.772 114.554 0.009 0.000 3.598 17 T HA 0.598 4.948 4.350 -0.000 0.000 0.343 17 T C -0.200 174.436 174.700 -0.106 0.000 1.697 17 T CA -0.238 61.834 62.100 -0.047 0.000 1.247 17 T CB -0.697 68.148 68.868 -0.039 0.000 1.210 17 T HN 0.506 nan 8.240 nan 0.000 0.820 18 I N -1.849 118.645 120.570 -0.126 0.000 2.735 18 I HA 0.426 4.596 4.170 -0.000 0.000 0.287 18 I C -0.916 175.137 176.117 -0.107 0.000 1.452 18 I CA -1.825 59.363 61.300 -0.187 0.000 1.061 18 I CB -0.391 37.562 38.000 -0.080 0.000 1.383 18 I HN 0.080 nan 8.210 nan 0.000 0.425 19 F N 3.506 123.458 119.950 0.004 0.000 2.115 19 F HA -0.073 4.454 4.527 -0.000 0.000 0.369 19 F C 1.674 177.488 175.800 0.023 0.000 0.770 19 F CA 1.621 59.620 58.000 -0.002 0.000 1.011 19 F CB -0.221 38.776 39.000 -0.005 0.000 0.823 19 F HN 0.813 nan 8.300 nan 0.000 0.573 20 S N 4.038 119.922 115.700 0.306 0.000 2.671 20 S HA 0.468 4.938 4.470 -0.000 0.000 0.272 20 S C -1.435 173.263 174.600 0.164 0.000 1.174 20 S CA -0.648 57.688 58.200 0.226 0.000 1.004 20 S CB 1.007 64.345 63.200 0.229 0.000 1.077 20 S HN 0.514 nan 8.310 nan 0.000 0.553 21 P HA 0.141 nan 4.420 nan 0.000 0.236 21 P C 0.114 177.435 177.300 0.035 0.000 1.177 21 P CA 0.786 63.931 63.100 0.075 0.000 0.773 21 P CB -0.000 31.744 31.700 0.074 0.000 0.878 22 E N -0.150 120.076 120.200 0.042 0.000 2.736 22 E HA 0.330 4.680 4.350 -0.000 0.000 0.208 22 E C 0.172 176.739 176.600 -0.054 0.000 0.996 22 E CA -0.417 55.979 56.400 -0.006 0.000 1.104 22 E CB -0.133 29.579 29.700 0.021 0.000 1.111 22 E HN 0.072 nan 8.360 nan 0.000 0.455 23 G N 2.890 111.649 108.800 -0.069 0.000 2.290 23 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.270 23 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.270 23 G C 0.382 175.299 174.900 0.028 0.000 0.891 23 G CA 0.927 45.951 45.100 -0.126 0.000 1.321 23 G HN 0.474 nan 8.290 nan 0.000 0.425 24 R N 0.264 120.786 120.500 0.036 0.000 2.494 24 R HA 0.256 4.596 4.340 -0.000 0.000 0.400 24 R C 0.678 176.741 176.300 -0.394 0.000 0.856 24 R CA -0.401 55.587 56.100 -0.186 0.000 1.112 24 R CB -0.366 29.731 30.300 -0.340 0.000 1.697 24 R HN 0.936 nan 8.270 nan 0.000 0.544 25 L N 0.679 121.804 121.223 -0.164 0.000 4.053 25 L HA -0.231 4.109 4.340 -0.000 0.000 0.479 25 L C 0.159 176.843 176.870 -0.309 0.000 0.886 25 L CA 0.343 55.080 54.840 -0.172 0.000 0.766 25 L CB -1.925 40.023 42.059 -0.185 0.000 1.153 25 L HN 0.184 nan 8.230 nan 0.000 0.861 26 Y N -0.152 119.978 120.300 -0.283 0.000 2.384 26 Y HA -0.192 4.358 4.550 -0.000 0.000 0.289 26 Y C 2.259 177.729 175.900 -0.716 0.000 1.152 26 Y CA 1.247 58.993 58.100 -0.590 0.000 1.258 26 Y CB -0.228 37.676 38.460 -0.926 0.000 0.979 26 Y HN 0.624 nan 8.280 nan 0.000 0.549 27 Q N 0.249 119.882 119.800 -0.278 0.000 2.197 27 Q HA -0.176 4.164 4.340 -0.000 0.000 0.207 27 Q C 2.586 178.496 176.000 -0.149 0.000 0.984 27 Q CA 1.949 57.685 55.803 -0.112 0.000 0.869 27 Q CB -0.877 27.849 28.738 -0.020 0.000 0.906 27 Q HN 0.646 nan 8.270 nan 0.000 0.426 28 V N -1.988 117.778 119.914 -0.246 0.000 2.379 28 V HA -0.161 3.959 4.120 -0.000 0.000 0.245 28 V C 1.915 177.657 176.094 -0.587 0.000 1.044 28 V CA 1.469 63.562 62.300 -0.346 0.000 1.036 28 V CB -0.609 31.036 31.823 -0.298 0.000 0.664 28 V HN 0.169 nan 8.190 nan 0.000 0.453 29 E N -0.347 119.569 120.200 -0.473 0.000 2.017 29 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 29 E C 2.249 178.772 176.600 -0.129 0.000 0.997 29 E CA 1.898 58.071 56.400 -0.378 0.000 0.804 29 E CB -0.435 29.157 29.700 -0.179 0.000 0.757 29 E HN 0.687 nan 8.360 nan 0.000 0.448 30 Y N 0.803 121.067 120.300 -0.060 0.000 2.102 30 Y HA -0.286 4.264 4.550 -0.000 0.000 0.280 30 Y C 2.503 178.382 175.900 -0.036 0.000 1.178 30 Y CA 0.726 58.817 58.100 -0.015 0.000 1.146 30 Y CB -1.425 37.028 38.460 -0.011 0.000 0.968 30 Y HN 0.071 nan 8.280 nan 0.000 0.504 31 A N 0.164 123.021 122.820 0.062 0.000 1.915 31 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 31 A C 2.295 179.942 177.584 0.105 0.000 1.198 31 A CA 2.137 54.178 52.037 0.007 0.000 0.647 31 A CB -1.566 17.361 19.000 -0.122 0.000 0.825 31 A HN 0.490 nan 8.150 nan 0.000 0.456 32 F N -0.196 119.795 119.950 0.068 0.000 2.043 32 F HA -0.320 4.207 4.527 -0.000 0.000 0.297 32 F C 2.482 178.304 175.800 0.036 0.000 1.118 32 F CA 1.620 59.644 58.000 0.039 0.000 1.202 32 F CB -0.308 38.710 39.000 0.030 0.000 0.965 32 F HN 0.120 nan 8.300 nan 0.000 0.482 33 K N 0.780 121.336 120.400 0.259 0.000 2.059 33 K HA -0.229 4.091 4.320 -0.000 0.000 0.212 33 K C 2.077 178.736 176.600 0.098 0.000 1.050 33 K CA 1.511 57.885 56.287 0.145 0.000 0.927 33 K CB -1.043 31.524 32.500 0.112 0.000 0.714 33 K HN 0.277 nan 8.250 nan 0.000 0.447 34 A N 0.661 123.537 122.820 0.094 0.000 1.972 34 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 34 A C 2.327 179.946 177.584 0.057 0.000 1.169 34 A CA 2.390 54.463 52.037 0.060 0.000 0.635 34 A CB -1.370 17.660 19.000 0.050 0.000 0.810 34 A HN 0.566 nan 8.150 nan 0.000 0.446 35 T N -1.448 113.156 114.554 0.084 0.000 2.652 35 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 35 T C 1.772 176.492 174.700 0.032 0.000 1.039 35 T CA 1.850 63.983 62.100 0.056 0.000 1.153 35 T CB -0.661 68.255 68.868 0.080 0.000 0.863 35 T HN 0.440 nan 8.240 nan 0.000 0.428 36 N N 1.108 119.833 118.700 0.041 0.000 2.058 36 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 36 N C 2.125 177.654 175.510 0.032 0.000 1.037 36 N CA 1.572 54.638 53.050 0.026 0.000 0.848 36 N CB -0.562 37.942 38.487 0.028 0.000 1.021 36 N HN 0.456 nan 8.380 nan 0.000 0.422 37 Q N 0.319 120.140 119.800 0.036 0.000 2.268 37 Q HA -0.267 4.073 4.340 -0.000 0.000 0.213 37 Q C 1.734 177.756 176.000 0.038 0.000 0.995 37 Q CA 2.093 57.915 55.803 0.032 0.000 0.901 37 Q CB -0.964 27.791 28.738 0.028 0.000 0.921 37 Q HN 0.543 nan 8.270 nan 0.000 0.421 38 T N 0.423 115.006 114.554 0.048 0.000 2.624 38 T HA -0.285 4.065 4.350 -0.000 0.000 0.268 38 T C 0.631 175.380 174.700 0.082 0.000 1.041 38 T CA 2.128 64.275 62.100 0.078 0.000 1.159 38 T CB -0.331 68.606 68.868 0.116 0.000 0.863 38 T HN 0.766 nan 8.240 nan 0.000 0.434 39 N N -0.162 118.579 118.700 0.069 0.000 2.937 39 N HA -0.109 4.631 4.740 -0.000 0.000 0.266 39 N C -1.533 174.004 175.510 0.046 0.000 1.141 39 N CA 0.112 53.191 53.050 0.048 0.000 0.662 39 N CB -0.813 37.693 38.487 0.032 0.000 1.001 39 N HN 0.354 nan 8.380 nan 0.000 0.569 40 I N 1.221 121.820 120.570 0.049 0.000 2.882 40 I HA 0.306 4.476 4.170 -0.000 0.000 0.298 40 I C -0.987 175.139 176.117 0.015 0.000 1.462 40 I CA -0.541 60.774 61.300 0.026 0.000 1.000 40 I CB 2.035 40.077 38.000 0.070 0.000 1.340 40 I HN 0.277 nan 8.210 nan 0.000 0.462 41 N N 2.542 121.231 118.700 -0.019 0.000 2.372 41 N HA 0.493 5.233 4.740 -0.000 0.000 0.285 41 N C -1.075 174.402 175.510 -0.054 0.000 1.008 41 N CA -0.362 52.669 53.050 -0.032 0.000 0.880 41 N CB 2.133 40.604 38.487 -0.026 0.000 1.239 41 N HN 0.392 nan 8.380 nan 0.000 0.484 42 S N 1.982 117.651 115.700 -0.051 0.000 2.498 42 S HA 0.578 5.048 4.470 -0.000 0.000 0.317 42 S C -0.225 174.326 174.600 -0.082 0.000 1.090 42 S CA -0.770 57.393 58.200 -0.061 0.000 1.089 42 S CB 1.380 64.554 63.200 -0.043 0.000 0.997 42 S HN 0.508 nan 8.310 nan 0.000 0.470 43 L N 2.357 123.531 121.223 -0.082 0.000 2.371 43 L HA 0.999 5.339 4.340 -0.000 0.000 0.262 43 L C -1.266 175.565 176.870 -0.066 0.000 1.006 43 L CA -0.683 54.102 54.840 -0.091 0.000 0.818 43 L CB 1.791 43.797 42.059 -0.088 0.000 1.354 43 L HN 0.743 nan 8.230 nan 0.000 0.415 44 A N 3.172 125.952 122.820 -0.068 0.000 2.520 44 A HA 0.795 5.115 4.320 -0.000 0.000 0.298 44 A C -1.364 176.219 177.584 -0.002 0.000 1.051 44 A CA -0.121 51.904 52.037 -0.020 0.000 0.690 44 A CB 1.850 20.842 19.000 -0.014 0.000 1.281 44 A HN 1.323 nan 8.150 nan 0.000 0.402 45 V N -0.989 118.960 119.914 0.060 0.000 3.147 45 V HA 0.744 4.864 4.120 -0.000 0.000 0.306 45 V C -0.701 175.474 176.094 0.135 0.000 1.209 45 V CA -1.261 61.105 62.300 0.110 0.000 1.023 45 V CB 1.782 33.722 31.823 0.194 0.000 1.059 45 V HN 0.979 nan 8.190 nan 0.000 0.435 46 R N 1.434 122.029 120.500 0.159 0.000 2.457 46 R HA 0.679 5.019 4.340 -0.000 0.000 0.284 46 R C 0.732 177.124 176.300 0.154 0.000 1.024 46 R CA 0.049 56.232 56.100 0.138 0.000 1.025 46 R CB 1.749 32.123 30.300 0.123 0.000 1.063 46 R HN 1.077 nan 8.270 nan 0.000 0.493 47 G N 0.813 109.679 108.800 0.110 0.000 3.372 47 G HA2 0.079 4.039 3.960 -0.000 0.000 0.178 47 G HA3 0.079 4.039 3.960 -0.000 0.000 0.178 47 G C 0.340 175.259 174.900 0.031 0.000 1.817 47 G CA 0.056 45.222 45.100 0.109 0.000 0.996 47 G HN 0.486 nan 8.290 nan 0.000 0.559 48 K N -0.968 119.437 120.400 0.008 0.000 2.598 48 K HA 0.105 4.425 4.320 -0.000 0.000 0.214 48 K C -0.385 176.194 176.600 -0.035 0.000 1.575 48 K CA 0.582 56.819 56.287 -0.083 0.000 1.042 48 K CB 1.045 33.540 32.500 -0.008 0.000 1.338 48 K HN 0.537 nan 8.250 nan 0.000 0.590 49 D N 0.390 120.807 120.400 0.029 0.000 2.881 49 D HA 0.102 4.742 4.640 -0.000 0.000 0.325 49 D C -0.128 176.221 176.300 0.080 0.000 1.621 49 D CA -0.345 53.682 54.000 0.046 0.000 0.785 49 D CB -0.477 40.356 40.800 0.055 0.000 1.233 49 D HN 0.193 nan 8.370 nan 0.000 0.447 50 C N -1.511 117.841 119.300 0.087 0.000 3.176 50 C HA 0.832 5.292 4.460 -0.000 0.000 0.343 50 C C -1.176 173.885 174.990 0.119 0.000 1.332 50 C CA -0.391 58.698 59.018 0.119 0.000 1.200 50 C CB 1.485 29.336 27.740 0.185 0.000 1.440 50 C HN 0.138 nan 8.230 nan 0.000 0.458 51 T N 0.803 115.440 114.554 0.139 0.000 2.900 51 T HA 0.830 5.180 4.350 -0.000 0.000 0.303 51 T C -0.673 174.115 174.700 0.148 0.000 1.142 51 T CA -0.361 61.818 62.100 0.133 0.000 1.007 51 T CB 1.663 70.599 68.868 0.113 0.000 1.156 51 T HN 2.086 nan 8.240 nan 0.000 0.490 52 V N -0.579 119.414 119.914 0.132 0.000 2.971 52 V HA 0.981 5.101 4.120 -0.000 0.000 0.309 52 V C -0.719 175.423 176.094 0.079 0.000 1.130 52 V CA -1.180 61.188 62.300 0.113 0.000 0.964 52 V CB 1.432 33.331 31.823 0.127 0.000 1.029 52 V HN 0.949 nan 8.190 nan 0.000 0.427 53 V N 0.940 120.886 119.914 0.054 0.000 2.709 53 V HA 0.860 4.980 4.120 -0.000 0.000 0.308 53 V C -0.911 175.170 176.094 -0.021 0.000 1.062 53 V CA -0.640 61.670 62.300 0.017 0.000 0.901 53 V CB 1.584 33.422 31.823 0.026 0.000 1.003 53 V HN 0.785 nan 8.190 nan 0.000 0.425 54 I N 3.370 123.910 120.570 -0.049 0.000 2.441 54 I HA 0.836 5.006 4.170 -0.000 0.000 0.295 54 I C 0.177 176.229 176.117 -0.108 0.000 0.994 54 I CA 0.230 61.473 61.300 -0.094 0.000 1.144 54 I CB 1.953 39.888 38.000 -0.108 0.000 1.314 54 I HN 0.990 nan 8.210 nan 0.000 0.445 55 S N 4.741 120.356 115.700 -0.142 0.000 2.541 55 S HA 0.567 5.037 4.470 -0.000 0.000 0.271 55 S C -1.283 173.195 174.600 -0.203 0.000 1.133 55 S CA -0.775 57.345 58.200 -0.134 0.000 0.876 55 S CB 1.145 64.293 63.200 -0.086 0.000 1.105 55 S HN 0.539 nan 8.310 nan 0.000 0.470 56 Q N 2.121 121.802 119.800 -0.197 0.000 2.306 56 Q HA 0.383 4.723 4.340 -0.000 0.000 0.241 56 Q C -0.506 175.359 176.000 -0.226 0.000 0.948 56 Q CA -0.423 55.241 55.803 -0.233 0.000 0.886 56 Q CB 1.016 29.651 28.738 -0.171 0.000 1.227 56 Q HN 0.536 nan 8.270 nan 0.000 0.457 57 K N 2.226 122.501 120.400 -0.209 0.000 2.682 57 K HA 0.172 4.492 4.320 -0.000 0.000 0.189 57 K C -0.968 175.541 176.600 -0.151 0.000 1.062 57 K CA -0.198 55.964 56.287 -0.210 0.000 0.997 57 K CB 0.258 32.646 32.500 -0.185 0.000 1.405 57 K HN 0.357 nan 8.250 nan 0.000 0.588 58 K N 2.053 122.368 120.400 -0.143 0.000 2.292 58 K HA 0.140 4.460 4.320 -0.000 0.000 0.290 58 K C -0.563 175.985 176.600 -0.087 0.000 1.083 58 K CA -0.314 55.921 56.287 -0.087 0.000 0.918 58 K CB 1.397 33.862 32.500 -0.059 0.000 1.089 58 K HN 0.121 nan 8.250 nan 0.000 0.473 59 V N 6.682 126.557 119.914 -0.066 0.000 2.288 59 V HA 0.066 4.186 4.120 -0.000 0.000 0.266 59 V C -0.825 175.250 176.094 -0.032 0.000 1.048 59 V CA -1.064 61.205 62.300 -0.053 0.000 0.842 59 V CB 0.300 32.093 31.823 -0.048 0.000 1.064 59 V HN 0.803 nan 8.190 nan 0.000 0.472 60 P HA 0.002 nan 4.420 nan 0.000 0.200 60 P C 0.364 177.657 177.300 -0.011 0.000 1.186 60 P CA 0.066 63.157 63.100 -0.015 0.000 0.896 60 P CB -0.012 31.682 31.700 -0.010 0.000 0.729 61 D N 0.930 121.325 120.400 -0.008 0.000 3.061 61 D HA -0.123 4.517 4.640 -0.000 0.000 0.226 61 D C 0.828 177.123 176.300 -0.007 0.000 1.168 61 D CA 0.510 54.507 54.000 -0.005 0.000 0.822 61 D CB 0.308 41.106 40.800 -0.002 0.000 1.152 61 D HN 0.131 nan 8.370 nan 0.000 0.555 62 K N 3.533 123.930 120.400 -0.006 0.000 2.589 62 K HA -0.015 4.305 4.320 -0.000 0.000 0.192 62 K C 1.353 177.951 176.600 -0.004 0.000 1.029 62 K CA 0.104 56.387 56.287 -0.006 0.000 1.031 62 K CB 0.366 32.863 32.500 -0.005 0.000 0.821 62 K HN 0.519 nan 8.250 nan 0.000 0.502 63 L N 0.677 121.898 121.223 -0.003 0.000 2.616 63 L HA 0.159 4.499 4.340 -0.000 0.000 0.229 63 L C 0.717 177.587 176.870 -0.001 0.000 1.110 63 L CA -0.015 54.824 54.840 -0.001 0.000 0.884 63 L CB 0.326 42.385 42.059 0.000 0.000 1.115 63 L HN 0.096 nan 8.230 nan 0.000 0.481 64 L N -0.691 120.530 121.223 -0.003 0.000 2.777 64 L HA 0.207 4.547 4.340 -0.000 0.000 0.195 64 L C -0.245 176.623 176.870 -0.004 0.000 1.190 64 L CA -0.101 54.738 54.840 -0.002 0.000 0.933 64 L CB 0.262 42.318 42.059 -0.005 0.000 1.758 64 L HN -0.128 nan 8.230 nan 0.000 0.515 65 D N -1.753 118.644 120.400 -0.005 0.000 2.602 65 D HA 0.279 4.919 4.640 -0.000 0.000 0.245 65 D C -2.153 174.139 176.300 -0.013 0.000 1.325 65 D CA -1.687 52.309 54.000 -0.007 0.000 0.952 65 D CB 1.815 42.615 40.800 -0.000 0.000 1.317 65 D HN -0.027 nan 8.370 nan 0.000 0.577 66 P HA -0.133 nan 4.420 nan 0.000 0.219 66 P C 1.030 178.310 177.300 -0.033 0.000 1.144 66 P CA 1.212 64.290 63.100 -0.035 0.000 0.806 66 P CB 0.361 32.038 31.700 -0.037 0.000 0.771 67 T N -1.151 113.392 114.554 -0.019 0.000 2.674 67 T HA -0.184 4.166 4.350 -0.000 0.000 0.265 67 T C 1.882 176.578 174.700 -0.007 0.000 1.039 67 T CA 2.248 64.340 62.100 -0.013 0.000 1.150 67 T CB -1.519 67.348 68.868 -0.002 0.000 0.864 67 T HN 0.311 nan 8.240 nan 0.000 0.427 68 T N 1.011 115.567 114.554 0.003 0.000 2.996 68 T HA -0.010 4.340 4.350 -0.000 0.000 0.271 68 T C 0.711 175.423 174.700 0.019 0.000 1.126 68 T CA 0.225 62.337 62.100 0.020 0.000 1.103 68 T CB -0.897 67.986 68.868 0.025 0.000 0.870 68 T HN 0.147 nan 8.240 nan 0.000 0.528 69 V N 0.975 120.879 119.914 -0.016 0.000 2.743 69 V HA 0.731 4.851 4.120 -0.000 0.000 0.301 69 V C 0.184 176.231 176.094 -0.079 0.000 1.057 69 V CA -0.324 61.949 62.300 -0.045 0.000 1.006 69 V CB 1.147 32.915 31.823 -0.091 0.000 1.024 69 V HN 0.607 nan 8.190 nan 0.000 0.473 70 S N 1.786 117.422 115.700 -0.106 0.000 2.769 70 S HA 0.330 4.800 4.470 -0.000 0.000 0.283 70 S C -1.512 173.092 174.600 0.007 0.000 0.936 70 S CA -0.487 57.618 58.200 -0.159 0.000 0.893 70 S CB 0.434 63.532 63.200 -0.171 0.000 1.125 70 S HN 0.527 nan 8.310 nan 0.000 0.464 71 Y N 2.174 122.236 120.300 -0.397 0.000 2.707 71 Y HA 0.544 5.094 4.550 -0.000 0.000 0.249 71 Y C 0.106 175.574 175.900 -0.719 0.000 1.166 71 Y CA -0.606 57.226 58.100 -0.447 0.000 1.184 71 Y CB 0.416 38.770 38.460 -0.177 0.000 1.240 71 Y HN 0.512 nan 8.280 nan 0.000 0.547 72 I N 0.813 120.914 120.570 -0.782 0.000 2.569 72 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 72 I C -1.347 174.362 176.117 -0.681 0.000 1.088 72 I CA -0.752 60.212 61.300 -0.560 0.000 1.047 72 I CB 1.978 39.887 38.000 -0.152 0.000 1.237 72 I HN -0.278 nan 8.210 nan 0.000 0.421 73 F N 3.245 123.274 119.950 0.132 0.000 2.613 73 F HA 0.460 4.987 4.527 -0.000 0.000 0.314 73 F C -0.232 175.680 175.800 0.186 0.000 1.075 73 F CA -1.565 56.519 58.000 0.140 0.000 0.945 73 F CB 0.856 39.908 39.000 0.087 0.000 1.310 73 F HN 0.213 nan 8.300 nan 0.000 0.467 74 C N 3.998 123.544 119.300 0.410 0.000 2.158 74 C HA 0.298 4.758 4.460 -0.000 0.000 0.350 74 C C 1.997 177.112 174.990 0.208 0.000 1.064 74 C CA -0.620 58.616 59.018 0.364 0.000 1.507 74 C CB -1.713 26.260 27.740 0.387 0.000 1.934 74 C HN 0.588 nan 8.230 nan 0.000 0.479 75 I N 1.853 122.494 120.570 0.119 0.000 2.142 75 I HA -0.057 4.113 4.170 -0.000 0.000 0.240 75 I C 1.560 177.716 176.117 0.065 0.000 1.078 75 I CA 1.597 62.943 61.300 0.076 0.000 1.343 75 I CB -1.036 36.996 38.000 0.053 0.000 1.046 75 I HN 0.629 nan 8.210 nan 0.000 0.405 76 S N -0.859 114.870 115.700 0.049 0.000 2.745 76 S HA 0.415 4.885 4.470 -0.000 0.000 0.306 76 S C 0.839 175.505 174.600 0.109 0.000 1.137 76 S CA -0.647 57.590 58.200 0.063 0.000 0.900 76 S CB 2.023 65.241 63.200 0.030 0.000 1.176 76 S HN 0.087 nan 8.310 nan 0.000 0.520 77 R N 0.452 121.014 120.500 0.103 0.000 2.200 77 R HA -0.023 4.317 4.340 -0.000 0.000 0.234 77 R C 1.742 178.132 176.300 0.151 0.000 1.127 77 R CA 2.707 58.879 56.100 0.120 0.000 0.989 77 R CB -0.806 29.546 30.300 0.087 0.000 0.869 77 R HN 0.808 nan 8.270 nan 0.000 0.459 78 T N -4.356 110.271 114.554 0.122 0.000 3.009 78 T HA 0.337 4.687 4.350 -0.000 0.000 0.267 78 T C 0.091 174.819 174.700 0.046 0.000 0.942 78 T CA -0.488 61.694 62.100 0.137 0.000 0.883 78 T CB 0.161 69.083 68.868 0.090 0.000 1.192 78 T HN -0.064 nan 8.240 nan 0.000 0.524 79 I N 2.309 122.836 120.570 -0.072 0.000 2.354 79 I HA 0.725 4.895 4.170 -0.000 0.000 0.292 79 I C 0.770 176.539 176.117 -0.580 0.000 0.989 79 I CA -0.661 60.494 61.300 -0.243 0.000 1.188 79 I CB 1.572 39.508 38.000 -0.106 0.000 1.342 79 I HN 0.287 nan 8.210 nan 0.000 0.457 80 G N 5.327 113.493 108.800 -1.056 0.000 2.644 80 G HA2 0.830 4.790 3.960 -0.000 0.000 0.307 80 G HA3 0.830 4.790 3.960 -0.000 0.000 0.307 80 G C -1.230 173.475 174.900 -0.325 0.000 1.250 80 G CA -0.708 43.631 45.100 -1.268 0.000 0.996 80 G HN 0.516 nan 8.290 nan 0.000 0.489 81 M N 0.868 120.441 119.600 -0.045 0.000 2.371 81 M HA 0.565 5.045 4.480 -0.000 0.000 0.287 81 M C -1.907 174.459 176.300 0.110 0.000 1.149 81 M CA -0.801 54.537 55.300 0.064 0.000 0.929 81 M CB 2.274 34.945 32.600 0.118 0.000 1.683 81 M HN 0.560 nan 8.290 nan 0.000 0.470 82 V N 4.996 124.916 119.914 0.010 0.000 2.769 82 V HA 0.883 5.003 4.120 -0.000 0.000 0.312 82 V C -1.633 174.450 176.094 -0.019 0.000 1.061 82 V CA -0.341 61.961 62.300 0.003 0.000 0.931 82 V CB 2.359 34.174 31.823 -0.013 0.000 1.010 82 V HN 0.720 nan 8.190 nan 0.000 0.433 83 V N 4.907 124.826 119.914 0.009 0.000 2.567 83 V HA 0.386 4.506 4.120 -0.000 0.000 0.298 83 V C -0.505 175.541 176.094 -0.079 0.000 1.047 83 V CA -0.800 61.472 62.300 -0.045 0.000 0.880 83 V CB 1.717 33.527 31.823 -0.022 0.000 1.009 83 V HN 0.933 nan 8.190 nan 0.000 0.429 84 N N 3.459 122.125 118.700 -0.056 0.000 2.439 84 N HA 0.633 5.373 4.740 -0.000 0.000 0.243 84 N C -0.007 175.462 175.510 -0.069 0.000 1.088 84 N CA 0.890 53.923 53.050 -0.029 0.000 0.940 84 N CB 0.860 39.339 38.487 -0.013 0.000 1.180 84 N HN 1.100 nan 8.380 nan 0.000 0.505 85 G N 2.718 111.433 108.800 -0.142 0.000 2.355 85 G HA2 0.187 4.147 3.960 -0.000 0.000 0.296 85 G HA3 0.187 4.147 3.960 -0.000 0.000 0.296 85 G C -3.183 171.591 174.900 -0.210 0.000 1.507 85 G CA -0.984 44.042 45.100 -0.123 0.000 0.823 85 G HN 0.271 nan 8.290 nan 0.000 0.569 86 P HA 0.101 nan 4.420 nan 0.000 0.258 86 P C 1.340 178.581 177.300 -0.099 0.000 1.187 86 P CA -0.255 62.805 63.100 -0.067 0.000 0.767 86 P CB 0.719 32.405 31.700 -0.023 0.000 0.770 87 I N 8.520 129.041 120.570 -0.082 0.000 2.182 87 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 87 I C -0.804 175.309 176.117 -0.005 0.000 1.073 87 I CA 2.325 63.610 61.300 -0.026 0.000 1.335 87 I CB -1.060 37.015 38.000 0.126 0.000 1.031 87 I HN 0.423 nan 8.210 nan 0.000 0.420 88 P HA -0.161 nan 4.420 nan 0.000 0.214 88 P C 1.161 178.437 177.300 -0.039 0.000 1.162 88 P CA 2.050 65.141 63.100 -0.014 0.000 0.879 88 P CB -0.230 31.463 31.700 -0.011 0.000 0.786 89 D N -0.181 120.192 120.400 -0.044 0.000 2.218 89 D HA -0.088 4.552 4.640 -0.000 0.000 0.204 89 D C 2.161 178.419 176.300 -0.070 0.000 0.976 89 D CA 1.486 55.454 54.000 -0.052 0.000 0.853 89 D CB -0.617 40.160 40.800 -0.038 0.000 0.939 89 D HN 0.138 nan 8.370 nan 0.000 0.481 90 A N 0.734 123.503 122.820 -0.086 0.000 1.855 90 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 90 A C 2.054 179.506 177.584 -0.219 0.000 1.191 90 A CA 1.145 53.109 52.037 -0.121 0.000 0.613 90 A CB -0.437 18.518 19.000 -0.075 0.000 0.829 90 A HN 0.106 nan 8.150 nan 0.000 0.442 91 R N -0.118 120.273 120.500 -0.182 0.000 2.170 91 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 91 R C 2.072 178.261 176.300 -0.185 0.000 1.145 91 R CA 1.439 57.405 56.100 -0.223 0.000 0.984 91 R CB -0.509 29.740 30.300 -0.086 0.000 0.869 91 R HN 0.678 nan 8.270 nan 0.000 0.455 92 N N 1.147 119.771 118.700 -0.127 0.000 2.047 92 N HA -0.128 4.612 4.740 -0.000 0.000 0.193 92 N C 1.726 177.183 175.510 -0.088 0.000 1.055 92 N CA 2.001 54.996 53.050 -0.091 0.000 0.847 92 N CB -0.525 37.918 38.487 -0.072 0.000 1.038 92 N HN 0.127 nan 8.380 nan 0.000 0.427 93 A N 0.700 123.476 122.820 -0.075 0.000 1.940 93 A HA -0.162 4.158 4.320 -0.000 0.000 0.221 93 A C 2.420 179.959 177.584 -0.076 0.000 1.190 93 A CA 2.799 54.815 52.037 -0.035 0.000 0.647 93 A CB -1.531 17.451 19.000 -0.029 0.000 0.821 93 A HN 0.593 nan 8.150 nan 0.000 0.457 94 A N -0.689 122.003 122.820 -0.213 0.000 1.859 94 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 94 A C 2.158 179.648 177.584 -0.158 0.000 1.198 94 A CA 1.978 53.828 52.037 -0.312 0.000 0.629 94 A CB -0.813 17.775 19.000 -0.686 0.000 0.830 94 A HN 0.729 nan 8.150 nan 0.000 0.446 95 L N -0.379 120.763 121.223 -0.135 0.000 1.970 95 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 95 L C 2.464 179.319 176.870 -0.025 0.000 1.071 95 L CA 2.713 57.512 54.840 -0.068 0.000 0.751 95 L CB -0.944 41.080 42.059 -0.059 0.000 0.889 95 L HN 0.489 nan 8.230 nan 0.000 0.432 96 R N -0.051 120.444 120.500 -0.009 0.000 2.122 96 R HA -0.202 4.138 4.340 -0.000 0.000 0.236 96 R C 2.171 178.486 176.300 0.025 0.000 1.129 96 R CA 2.274 58.388 56.100 0.024 0.000 0.925 96 R CB -1.227 29.107 30.300 0.057 0.000 0.850 96 R HN 0.504 nan 8.270 nan 0.000 0.431 97 A N 0.750 123.588 122.820 0.031 0.000 1.869 97 A HA -0.318 4.002 4.320 -0.000 0.000 0.218 97 A C 2.188 179.781 177.584 0.015 0.000 1.203 97 A CA 2.319 54.375 52.037 0.031 0.000 0.638 97 A CB -0.899 18.159 19.000 0.097 0.000 0.831 97 A HN 0.534 nan 8.150 nan 0.000 0.450 98 K N -0.663 119.744 120.400 0.013 0.000 2.173 98 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 98 K C 1.810 178.422 176.600 0.021 0.000 1.046 98 K CA 1.574 57.870 56.287 0.015 0.000 0.929 98 K CB -0.281 32.220 32.500 0.001 0.000 0.720 98 K HN 0.459 nan 8.250 nan 0.000 0.453 99 A N 0.161 122.993 122.820 0.019 0.000 2.044 99 A HA 0.028 4.348 4.320 -0.000 0.000 0.213 99 A C 1.644 179.254 177.584 0.044 0.000 1.169 99 A CA 0.309 52.364 52.037 0.029 0.000 0.724 99 A CB -0.054 18.959 19.000 0.022 0.000 0.840 99 A HN 0.234 nan 8.150 nan 0.000 0.463 100 E N 0.535 120.756 120.200 0.034 0.000 2.110 100 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 100 E C 2.220 178.860 176.600 0.067 0.000 0.988 100 E CA 1.300 57.725 56.400 0.042 0.000 0.804 100 E CB -0.431 29.265 29.700 -0.005 0.000 0.745 100 E HN 0.571 nan 8.360 nan 0.000 0.458 101 A N 1.325 124.163 122.820 0.030 0.000 1.929 101 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 101 A C 2.414 180.077 177.584 0.133 0.000 1.176 101 A CA 1.591 53.657 52.037 0.048 0.000 0.628 101 A CB -0.434 18.561 19.000 -0.009 0.000 0.816 101 A HN 0.250 nan 8.150 nan 0.000 0.444 102 A N -0.482 122.395 122.820 0.095 0.000 1.908 102 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 102 A C 2.055 179.717 177.584 0.130 0.000 1.181 102 A CA 1.735 53.829 52.037 0.094 0.000 0.627 102 A CB -0.457 18.576 19.000 0.054 0.000 0.818 102 A HN 0.547 nan 8.150 nan 0.000 0.445 103 E N -1.474 118.811 120.200 0.141 0.000 2.152 103 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 103 E C 1.724 178.482 176.600 0.263 0.000 0.983 103 E CA 0.741 57.247 56.400 0.176 0.000 0.818 103 E CB -0.159 29.626 29.700 0.143 0.000 0.758 103 E HN 0.660 nan 8.360 nan 0.000 0.467 104 F N 1.859 121.873 119.950 0.108 0.000 2.031 104 F HA -0.251 4.276 4.527 -0.000 0.000 0.295 104 F C 2.650 178.521 175.800 0.119 0.000 1.133 104 F CA 2.051 60.131 58.000 0.133 0.000 1.188 104 F CB -0.239 38.747 39.000 -0.024 0.000 0.974 104 F HN -0.073 nan 8.300 nan 0.000 0.473 105 R N -0.035 120.580 120.500 0.192 0.000 2.140 105 R HA -0.315 4.025 4.340 -0.000 0.000 0.250 105 R C 2.094 178.366 176.300 -0.047 0.000 1.150 105 R CA 2.426 58.547 56.100 0.034 0.000 0.966 105 R CB -1.836 28.541 30.300 0.128 0.000 0.869 105 R HN 0.586 nan 8.270 nan 0.000 0.445 106 Y N 0.652 120.909 120.300 -0.071 0.000 2.114 106 Y HA -0.100 4.450 4.550 -0.000 0.000 0.284 106 Y C 1.945 177.729 175.900 -0.194 0.000 1.143 106 Y CA 2.168 60.209 58.100 -0.097 0.000 1.135 106 Y CB -0.311 38.114 38.460 -0.059 0.000 0.980 106 Y HN 0.099 nan 8.280 nan 0.000 0.499 107 K N -1.370 118.787 120.400 -0.405 0.000 2.362 107 K HA -0.119 4.201 4.320 -0.000 0.000 0.200 107 K C 0.355 176.317 176.600 -1.062 0.000 1.046 107 K CA 1.372 57.212 56.287 -0.746 0.000 0.952 107 K CB -0.082 32.078 32.500 -0.567 0.000 0.753 107 K HN 0.476 nan 8.250 nan 0.000 0.466 108 Y N -2.400 117.519 120.300 -0.635 0.000 2.563 108 Y HA 0.232 4.782 4.550 -0.000 0.000 0.250 108 Y C 1.237 176.911 175.900 -0.375 0.000 1.126 108 Y CA 0.012 57.741 58.100 -0.619 0.000 1.231 108 Y CB 1.604 39.413 38.460 -1.084 0.000 1.288 108 Y HN 0.101 nan 8.280 nan 0.000 0.537 109 G N 0.588 109.275 108.800 -0.188 0.000 2.253 109 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.251 109 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.251 109 G C -0.165 174.811 174.900 0.128 0.000 0.998 109 G CA 0.513 45.603 45.100 -0.017 0.000 0.621 109 G HN 0.489 nan 8.290 nan 0.000 0.524 110 Y N 0.062 120.359 120.300 -0.006 0.000 2.524 110 Y HA 0.707 5.257 4.550 -0.000 0.000 0.347 110 Y C -0.713 175.320 175.900 0.221 0.000 1.005 110 Y CA -2.072 56.082 58.100 0.090 0.000 1.025 110 Y CB 0.788 39.306 38.460 0.097 0.000 1.275 110 Y HN -0.029 nan 8.280 nan 0.000 0.460 111 D N 3.771 124.343 120.400 0.286 0.000 2.493 111 D HA 0.034 4.674 4.640 -0.000 0.000 0.240 111 D C -0.051 176.382 176.300 0.221 0.000 1.142 111 D CA 0.519 54.656 54.000 0.229 0.000 0.872 111 D CB 0.668 41.569 40.800 0.168 0.000 1.173 111 D HN 0.752 nan 8.370 nan 0.000 0.467 112 M N 3.214 122.863 119.600 0.082 0.000 2.217 112 M HA 0.152 4.632 4.480 -0.000 0.000 0.352 112 M C -2.222 173.974 176.300 -0.172 0.000 1.376 112 M CA -1.147 53.970 55.300 -0.304 0.000 1.107 112 M CB 0.642 32.831 32.600 -0.686 0.000 1.723 112 M HN 0.106 nan 8.290 nan 0.000 0.461 113 P HA 0.123 nan 4.420 nan 0.000 0.274 113 P C 0.247 177.469 177.300 -0.131 0.000 1.256 113 P CA -0.626 62.431 63.100 -0.072 0.000 0.795 113 P CB 0.623 32.315 31.700 -0.014 0.000 1.038 114 C N 1.275 120.549 119.300 -0.044 0.000 2.807 114 C HA -0.204 4.256 4.460 -0.000 0.000 0.290 114 C C 2.437 177.370 174.990 -0.095 0.000 1.210 114 C CA 2.117 61.116 59.018 -0.031 0.000 1.791 114 C CB -1.789 26.034 27.740 0.138 0.000 2.020 114 C HN 0.840 nan 8.230 nan 0.000 0.432 115 D N 0.701 121.150 120.400 0.080 0.000 2.382 115 D HA -0.219 4.421 4.640 -0.000 0.000 0.194 115 D C 1.776 177.869 176.300 -0.345 0.000 1.026 115 D CA 2.823 56.696 54.000 -0.212 0.000 0.913 115 D CB -1.008 39.624 40.800 -0.279 0.000 0.894 115 D HN 0.537 nan 8.370 nan 0.000 0.453 116 V N 0.048 119.767 119.914 -0.324 0.000 2.331 116 V HA -0.127 3.993 4.120 -0.000 0.000 0.242 116 V C 2.764 178.569 176.094 -0.481 0.000 1.034 116 V CA 1.027 63.090 62.300 -0.396 0.000 1.027 116 V CB -1.078 30.508 31.823 -0.395 0.000 0.667 116 V HN 0.149 nan 8.190 nan 0.000 0.457 117 L N 2.050 122.970 121.223 -0.505 0.000 2.021 117 L HA -0.159 4.181 4.340 -0.000 0.000 0.215 117 L C 2.481 178.980 176.870 -0.619 0.000 1.074 117 L CA 2.439 56.956 54.840 -0.539 0.000 0.760 117 L CB -1.306 40.408 42.059 -0.575 0.000 0.889 117 L HN 0.287 nan 8.230 nan 0.000 0.433 118 A N -1.167 121.183 122.820 -0.782 0.000 2.076 118 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 118 A C 2.428 179.608 177.584 -0.672 0.000 1.160 118 A CA 1.926 53.594 52.037 -0.615 0.000 0.653 118 A CB -0.561 18.269 19.000 -0.283 0.000 0.801 118 A HN 0.582 nan 8.150 nan 0.000 0.455 119 K N -0.717 119.213 120.400 -0.783 0.000 1.995 119 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 119 K C 2.321 178.669 176.600 -0.419 0.000 1.041 119 K CA 1.194 57.017 56.287 -0.773 0.000 0.942 119 K CB -0.185 31.956 32.500 -0.599 0.000 0.731 119 K HN 0.293 nan 8.250 nan 0.000 0.439 120 R N 0.429 120.734 120.500 -0.325 0.000 2.127 120 R HA -0.101 4.239 4.340 -0.000 0.000 0.238 120 R C 2.115 178.311 176.300 -0.174 0.000 1.134 120 R CA 1.464 57.439 56.100 -0.208 0.000 0.975 120 R CB -0.197 30.002 30.300 -0.170 0.000 0.865 120 R HN 0.212 nan 8.270 nan 0.000 0.447 121 M N -0.145 119.343 119.600 -0.188 0.000 2.067 121 M HA -0.011 4.469 4.480 -0.000 0.000 0.260 121 M C 2.271 178.521 176.300 -0.083 0.000 1.069 121 M CA 2.019 57.271 55.300 -0.080 0.000 1.117 121 M CB -1.408 31.208 32.600 0.027 0.000 1.334 121 M HN 0.333 nan 8.290 nan 0.000 0.407 122 A N 0.207 122.967 122.820 -0.101 0.000 1.898 122 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 122 A C 2.057 179.582 177.584 -0.099 0.000 1.181 122 A CA 1.935 53.953 52.037 -0.032 0.000 0.620 122 A CB -1.138 17.884 19.000 0.037 0.000 0.819 122 A HN 0.643 nan 8.150 nan 0.000 0.442 123 N N -0.148 118.466 118.700 -0.142 0.000 2.021 123 N HA -0.200 4.540 4.740 -0.000 0.000 0.198 123 N C 1.733 177.130 175.510 -0.188 0.000 1.041 123 N CA 1.616 54.586 53.050 -0.134 0.000 0.862 123 N CB -0.350 38.057 38.487 -0.133 0.000 1.048 123 N HN 0.433 nan 8.380 nan 0.000 0.427 124 L N 0.779 121.861 121.223 -0.236 0.000 1.978 124 L HA -0.242 4.098 4.340 -0.000 0.000 0.218 124 L C 2.409 178.619 176.870 -1.100 0.000 1.075 124 L CA 1.274 55.864 54.840 -0.418 0.000 0.767 124 L CB -0.482 41.442 42.059 -0.226 0.000 0.890 124 L HN 0.185 nan 8.230 nan 0.000 0.434 125 S N -1.126 114.041 115.700 -0.887 0.000 2.442 125 S HA -0.212 4.258 4.470 -0.000 0.000 0.236 125 S C 1.791 176.176 174.600 -0.358 0.000 1.007 125 S CA 0.941 58.664 58.200 -0.795 0.000 0.965 125 S CB -0.182 62.886 63.200 -0.219 0.000 0.773 125 S HN 0.418 nan 8.310 nan 0.000 0.504 126 Q N 1.538 121.199 119.800 -0.232 0.000 2.020 126 Q HA -0.043 4.297 4.340 -0.000 0.000 0.198 126 Q C 2.049 178.028 176.000 -0.035 0.000 0.974 126 Q CA 1.288 57.046 55.803 -0.074 0.000 0.829 126 Q CB -0.424 28.290 28.738 -0.040 0.000 0.894 126 Q HN 0.556 nan 8.270 nan 0.000 0.433 127 I N 0.825 121.359 120.570 -0.059 0.000 2.087 127 I HA -0.365 3.805 4.170 -0.000 0.000 0.240 127 I C 2.278 178.554 176.117 0.264 0.000 1.054 127 I CA 1.711 63.046 61.300 0.059 0.000 1.311 127 I CB -0.999 37.033 38.000 0.053 0.000 1.024 127 I HN 0.131 nan 8.210 nan 0.000 0.402 128 Y N 1.438 121.923 120.300 0.308 0.000 1.956 128 Y HA -0.339 4.211 4.550 -0.000 0.000 0.258 128 Y C 2.996 179.002 175.900 0.176 0.000 1.152 128 Y CA 1.527 59.854 58.100 0.379 0.000 1.093 128 Y CB -2.091 36.426 38.460 0.095 0.000 0.945 128 Y HN 0.162 nan 8.280 nan 0.000 0.488 129 T N 0.043 114.771 114.554 0.290 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 0.054 0.000 1.041 129 T CA 2.409 64.578 62.100 0.114 0.000 1.160 129 T CB -0.477 68.424 68.868 0.056 0.000 0.857 129 T HN 0.514 nan 8.240 nan 0.000 0.455 130 Q N -0.297 119.539 119.800 0.059 0.000 2.212 130 Q HA 0.088 4.428 4.340 -0.000 0.000 0.199 130 Q C 2.376 178.391 176.000 0.025 0.000 0.950 130 Q CA 0.724 56.533 55.803 0.010 0.000 0.863 130 Q CB 0.099 28.842 28.738 0.008 0.000 0.944 130 Q HN 0.376 nan 8.270 nan 0.000 0.465 131 R N -1.062 119.486 120.500 0.081 0.000 2.223 131 R HA 0.160 4.500 4.340 -0.000 0.000 0.198 131 R C 0.393 176.755 176.300 0.103 0.000 0.984 131 R CA 0.854 56.995 56.100 0.068 0.000 1.018 131 R CB 0.359 30.676 30.300 0.027 0.000 0.945 131 R HN 0.247 nan 8.270 nan 0.000 0.479 132 A N 0.135 123.046 122.820 0.152 0.000 3.061 132 A HA -0.209 4.111 4.320 -0.000 0.000 0.244 132 A C 0.443 178.123 177.584 0.159 0.000 1.357 132 A CA 0.937 53.044 52.037 0.118 0.000 0.889 132 A CB -2.673 16.359 19.000 0.053 0.000 1.092 132 A HN 0.692 nan 8.150 nan 0.000 0.694 133 Y N -0.626 119.673 120.300 -0.001 0.000 2.519 133 Y HA 0.600 5.150 4.550 -0.000 0.000 0.311 133 Y C 0.343 176.196 175.900 -0.079 0.000 1.207 133 Y CA 0.279 58.360 58.100 -0.031 0.000 1.289 133 Y CB -0.383 38.066 38.460 -0.020 0.000 1.059 133 Y HN 1.213 nan 8.280 nan 0.000 0.507 134 M N -0.111 119.355 119.600 -0.222 0.000 3.202 134 M HA 0.276 4.756 4.480 -0.000 0.000 0.251 134 M C -1.790 174.390 176.300 -0.200 0.000 0.835 134 M CA -0.954 54.160 55.300 -0.310 0.000 0.812 134 M CB 1.283 33.518 32.600 -0.609 0.000 1.554 134 M HN 0.224 nan 8.290 nan 0.000 0.578 135 R N 0.626 121.031 120.500 -0.158 0.000 2.441 135 R HA 0.786 5.126 4.340 -0.000 0.000 0.284 135 R C -2.843 173.407 176.300 -0.083 0.000 1.070 135 R CA -1.209 54.842 56.100 -0.082 0.000 1.047 135 R CB -0.130 30.139 30.300 -0.053 0.000 1.016 135 R HN 0.366 nan 8.270 nan 0.000 0.477 136 P HA 0.014 nan 4.420 nan 0.000 0.269 136 P C -0.608 176.711 177.300 0.032 0.000 1.209 136 P CA -0.218 62.920 63.100 0.063 0.000 0.776 136 P CB 0.489 32.229 31.700 0.066 0.000 0.876 137 L N 1.154 122.415 121.223 0.064 0.000 2.380 137 L HA 0.381 4.721 4.340 -0.000 0.000 0.273 137 L C 1.404 178.302 176.870 0.047 0.000 1.138 137 L CA -0.430 54.428 54.840 0.031 0.000 0.832 137 L CB 0.118 42.199 42.059 0.036 0.000 1.124 137 L HN 0.468 nan 8.230 nan 0.000 0.454 138 G N 3.160 111.978 108.800 0.030 0.000 3.458 138 G HA2 0.435 4.395 3.960 -0.000 0.000 0.256 138 G HA3 0.435 4.395 3.960 -0.000 0.000 0.256 138 G C -0.118 174.808 174.900 0.043 0.000 0.938 138 G CA -0.099 45.031 45.100 0.050 0.000 1.890 138 G HN 0.493 nan 8.290 nan 0.000 0.639 139 V N -1.515 118.427 119.914 0.046 0.000 2.971 139 V HA 0.685 4.805 4.120 -0.000 0.000 0.309 139 V C -0.700 175.408 176.094 0.023 0.000 1.130 139 V CA -1.497 60.809 62.300 0.011 0.000 0.964 139 V CB 2.114 33.917 31.823 -0.032 0.000 1.029 139 V HN 0.137 nan 8.190 nan 0.000 0.427 140 I N 4.136 124.698 120.570 -0.014 0.000 2.362 140 I HA 0.472 4.642 4.170 -0.000 0.000 0.289 140 I C -0.589 175.475 176.117 -0.088 0.000 0.994 140 I CA -0.575 60.707 61.300 -0.029 0.000 1.158 140 I CB 1.724 39.693 38.000 -0.052 0.000 1.315 140 I HN 0.515 nan 8.210 nan 0.000 0.451 141 L N 5.939 127.080 121.223 -0.138 0.000 2.309 141 L HA 0.539 4.879 4.340 -0.000 0.000 0.282 141 L C -0.261 176.358 176.870 -0.418 0.000 1.036 141 L CA -0.511 54.122 54.840 -0.345 0.000 0.806 141 L CB 1.319 43.050 42.059 -0.547 0.000 1.220 141 L HN 0.510 nan 8.230 nan 0.000 0.429 142 T N 1.949 116.268 114.554 -0.393 0.000 2.912 142 T HA 0.523 4.873 4.350 -0.000 0.000 0.326 142 T C -0.430 174.137 174.700 -0.223 0.000 1.080 142 T CA -0.380 61.593 62.100 -0.211 0.000 1.000 142 T CB 0.117 68.935 68.868 -0.083 0.000 1.008 142 T HN 0.108 nan 8.240 nan 0.000 0.473 143 F N 2.511 122.508 119.950 0.078 0.000 2.385 143 F HA 0.639 5.166 4.527 -0.000 0.000 0.336 143 F C 0.615 176.426 175.800 0.018 0.000 1.100 143 F CA -1.019 57.003 58.000 0.037 0.000 1.116 143 F CB 1.080 40.114 39.000 0.057 0.000 1.166 143 F HN 0.366 nan 8.300 nan 0.000 0.511 144 V N -0.246 119.755 119.914 0.145 0.000 3.007 144 V HA 0.976 5.096 4.120 -0.000 0.000 0.311 144 V C -0.589 175.506 176.094 0.002 0.000 1.120 144 V CA -0.502 61.841 62.300 0.070 0.000 0.980 144 V CB 1.403 33.271 31.823 0.075 0.000 1.033 144 V HN 1.127 nan 8.190 nan 0.000 0.429 145 S N 1.453 117.183 115.700 0.051 0.000 2.625 145 S HA 0.600 5.070 4.470 -0.000 0.000 0.268 145 S C -1.741 172.901 174.600 0.069 0.000 1.075 145 S CA -0.169 58.067 58.200 0.060 0.000 0.936 145 S CB 1.106 64.318 63.200 0.021 0.000 1.190 145 S HN 1.937 nan 8.310 nan 0.000 0.474 146 V N 2.238 122.193 119.914 0.069 0.000 2.532 146 V HA 0.501 4.620 4.120 -0.000 0.000 0.294 146 V C -1.612 174.514 176.094 0.053 0.000 1.036 146 V CA -0.315 62.019 62.300 0.057 0.000 0.876 146 V CB 1.091 32.947 31.823 0.056 0.000 1.012 146 V HN 1.005 nan 8.190 nan 0.000 0.432 147 D N 3.192 123.623 120.400 0.053 0.000 2.185 147 D HA 0.429 5.069 4.640 -0.000 0.000 0.247 147 D C 0.452 176.778 176.300 0.042 0.000 1.027 147 D CA -0.720 53.311 54.000 0.052 0.000 0.861 147 D CB 1.190 42.025 40.800 0.059 0.000 1.202 147 D HN 0.493 nan 8.370 nan 0.000 0.453 148 E N 1.778 121.999 120.200 0.036 0.000 2.705 148 E HA -0.052 4.298 4.350 -0.000 0.000 0.272 148 E C -0.255 176.353 176.600 0.014 0.000 1.528 148 E CA 0.242 56.655 56.400 0.023 0.000 1.750 148 E CB -0.226 29.485 29.700 0.019 0.000 1.439 148 E HN 0.660 nan 8.360 nan 0.000 0.449 149 E N -0.296 119.917 120.200 0.021 0.000 2.614 149 E HA 0.223 4.573 4.350 -0.000 0.000 0.201 149 E C 1.033 177.649 176.600 0.027 0.000 0.889 149 E CA 0.047 56.456 56.400 0.015 0.000 1.564 149 E CB 0.578 30.285 29.700 0.011 0.000 1.623 149 E HN 0.238 nan 8.360 nan 0.000 0.898 150 L N -0.041 121.206 121.223 0.040 0.000 3.521 150 L HA 0.254 4.594 4.340 -0.000 0.000 0.323 150 L C 0.946 177.839 176.870 0.039 0.000 1.268 150 L CA 0.272 55.142 54.840 0.049 0.000 1.064 150 L CB 1.240 43.350 42.059 0.085 0.000 1.455 150 L HN 0.217 nan 8.230 nan 0.000 0.622 151 G N 1.847 110.664 108.800 0.029 0.000 2.622 151 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.307 151 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.307 151 G C -2.290 172.622 174.900 0.021 0.000 1.226 151 G CA -0.322 44.788 45.100 0.017 0.000 0.997 151 G HN 0.184 nan 8.290 nan 0.000 0.551 152 P HA 0.423 nan 4.420 nan 0.000 0.264 152 P C -0.520 176.775 177.300 -0.008 0.000 1.236 152 P CA 0.600 63.703 63.100 0.005 0.000 0.811 152 P CB 1.016 32.705 31.700 -0.018 0.000 0.840 153 S N 3.389 119.087 115.700 -0.003 0.000 2.501 153 S HA 0.683 5.153 4.470 -0.000 0.000 0.301 153 S C -0.391 174.129 174.600 -0.133 0.000 1.096 153 S CA -0.571 57.586 58.200 -0.071 0.000 1.063 153 S CB 0.496 63.733 63.200 0.062 0.000 1.042 153 S HN 0.253 nan 8.310 nan 0.000 0.494 154 I N 3.634 123.959 120.570 -0.409 0.000 2.563 154 I HA 0.339 4.509 4.170 -0.000 0.000 0.285 154 I C -1.770 174.011 176.117 -0.560 0.000 1.123 154 I CA -0.402 60.727 61.300 -0.286 0.000 1.059 154 I CB 1.376 39.318 38.000 -0.097 0.000 1.229 154 I HN 0.626 nan 8.210 nan 0.000 0.442 155 Y N 4.697 125.142 120.300 0.242 0.000 2.477 155 Y HA 0.547 5.097 4.550 -0.000 0.000 0.347 155 Y C -0.252 175.887 175.900 0.399 0.000 0.981 155 Y CA -0.849 57.423 58.100 0.287 0.000 1.033 155 Y CB 2.636 41.278 38.460 0.304 0.000 1.245 155 Y HN 0.345 nan 8.280 nan 0.000 0.455 156 K N 0.747 121.472 120.400 0.541 0.000 2.328 156 K HA 0.681 5.001 4.320 -0.000 0.000 0.246 156 K C -1.271 175.574 176.600 0.408 0.000 0.955 156 K CA -0.651 55.881 56.287 0.408 0.000 0.817 156 K CB 2.197 34.929 32.500 0.386 0.000 1.208 156 K HN 0.679 nan 8.250 nan 0.000 0.432 157 T N 1.297 116.018 114.554 0.278 0.000 2.912 157 T HA 0.392 4.742 4.350 -0.000 0.000 0.299 157 T C -1.633 173.149 174.700 0.136 0.000 1.052 157 T CA -0.735 61.530 62.100 0.275 0.000 0.996 157 T CB 1.038 70.111 68.868 0.342 0.000 1.070 157 T HN 0.723 nan 8.240 nan 0.000 0.465 158 D N 3.499 123.980 120.400 0.136 0.000 2.392 158 D HA 0.541 5.181 4.640 -0.000 0.000 0.246 158 D C -2.085 174.337 176.300 0.204 0.000 1.013 158 D CA -2.040 52.037 54.000 0.129 0.000 0.993 158 D CB 0.962 41.790 40.800 0.047 0.000 1.219 158 D HN 0.170 nan 8.370 nan 0.000 0.538 159 P HA 0.001 nan 4.420 nan 0.000 0.218 159 P C 0.719 178.094 177.300 0.125 0.000 1.149 159 P CA 1.563 64.770 63.100 0.178 0.000 0.817 159 P CB 0.005 31.802 31.700 0.163 0.000 0.785 160 A N -0.102 122.824 122.820 0.176 0.000 2.281 160 A HA 0.400 4.720 4.320 -0.000 0.000 0.231 160 A C 1.048 178.733 177.584 0.169 0.000 1.317 160 A CA 0.314 52.409 52.037 0.096 0.000 0.959 160 A CB -1.731 17.346 19.000 0.128 0.000 0.900 160 A HN 0.222 nan 8.150 nan 0.000 0.497 161 G N -0.264 108.624 108.800 0.147 0.000 2.222 161 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.234 161 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.234 161 G C -0.510 174.555 174.900 0.276 0.000 0.698 161 G CA 0.827 46.006 45.100 0.132 0.000 1.094 161 G HN 1.761 nan 8.290 nan 0.000 0.316 162 Y N 2.912 123.297 120.300 0.143 0.000 2.393 162 Y HA 0.543 5.093 4.550 -0.000 0.000 0.320 162 Y C -1.161 174.895 175.900 0.261 0.000 1.241 162 Y CA -2.341 55.870 58.100 0.185 0.000 1.122 162 Y CB 0.255 38.801 38.460 0.143 0.000 1.322 162 Y HN 1.231 nan 8.280 nan 0.000 0.441 163 Y N 4.866 125.442 120.300 0.460 0.000 2.665 163 Y HA 0.946 5.496 4.550 -0.000 0.000 0.336 163 Y C -1.714 174.329 175.900 0.239 0.000 1.085 163 Y CA -1.373 56.934 58.100 0.345 0.000 1.096 163 Y CB 1.343 39.913 38.460 0.184 0.000 1.301 163 Y HN 0.762 nan 8.280 nan 0.000 0.493 164 V N -0.674 119.100 119.914 -0.234 0.000 3.189 164 V HA 0.811 4.931 4.120 -0.000 0.000 0.302 164 V C -0.890 175.176 176.094 -0.047 0.000 1.612 164 V CA -0.368 61.685 62.300 -0.410 0.000 1.021 164 V CB 1.796 33.491 31.823 -0.213 0.000 1.084 164 V HN 1.459 nan 8.190 nan 0.000 0.478 165 G N 0.076 108.806 108.800 -0.117 0.000 2.420 165 G HA2 0.719 4.679 3.960 -0.000 0.000 0.331 165 G HA3 0.719 4.679 3.960 -0.000 0.000 0.331 165 G C -2.272 172.332 174.900 -0.493 0.000 1.168 165 G CA -0.297 44.789 45.100 -0.023 0.000 0.936 165 G HN 0.515 nan 8.290 nan 0.000 0.479 166 Y N -0.353 119.892 120.300 -0.092 0.000 2.457 166 Y HA 0.300 4.850 4.550 -0.000 0.000 0.343 166 Y C 1.266 177.096 175.900 -0.117 0.000 0.994 166 Y CA -1.296 56.752 58.100 -0.087 0.000 1.031 166 Y CB 2.673 41.087 38.460 -0.076 0.000 1.246 166 Y HN 0.653 nan 8.280 nan 0.000 0.449 167 K N 1.131 121.583 120.400 0.085 0.000 2.418 167 K HA 0.630 4.950 4.320 -0.000 0.000 0.195 167 K C -0.151 176.470 176.600 0.034 0.000 1.035 167 K CA 0.764 57.086 56.287 0.058 0.000 1.003 167 K CB 0.604 33.156 32.500 0.087 0.000 0.793 167 K HN 0.493 nan 8.250 nan 0.000 0.494 168 A N 0.447 123.261 122.820 -0.011 0.000 2.541 168 A HA 0.329 4.649 4.320 -0.000 0.000 0.312 168 A C -1.017 176.471 177.584 -0.160 0.000 1.025 168 A CA -0.655 51.338 52.037 -0.074 0.000 0.887 168 A CB 1.117 20.030 19.000 -0.145 0.000 1.189 168 A HN 0.066 nan 8.150 nan 0.000 0.377 169 T N 0.022 114.460 114.554 -0.194 0.000 2.742 169 T HA 0.992 5.342 4.350 -0.000 0.000 0.282 169 T C -0.814 173.715 174.700 -0.285 0.000 1.025 169 T CA 0.310 62.176 62.100 -0.390 0.000 1.020 169 T CB 1.629 70.066 68.868 -0.719 0.000 1.317 169 T HN 2.453 nan 8.240 nan 0.000 0.538 170 A N 1.065 123.686 122.820 -0.332 0.000 2.547 170 A HA 0.724 5.044 4.320 -0.000 0.000 0.297 170 A C -0.853 176.608 177.584 -0.204 0.000 1.056 170 A CA -0.707 51.200 52.037 -0.217 0.000 0.688 170 A CB 1.468 20.364 19.000 -0.173 0.000 1.282 170 A HN 0.881 nan 8.150 nan 0.000 0.400 171 T N -0.163 114.307 114.554 -0.140 0.000 2.886 171 T HA 0.917 5.267 4.350 -0.000 0.000 0.292 171 T C 0.029 174.685 174.700 -0.074 0.000 1.012 171 T CA -0.246 61.786 62.100 -0.113 0.000 0.982 171 T CB 1.685 70.496 68.868 -0.096 0.000 1.018 171 T HN 2.373 nan 8.240 nan 0.000 0.451 172 G N 2.051 110.814 108.800 -0.062 0.000 2.337 172 G HA2 0.406 4.366 3.960 -0.000 0.000 0.298 172 G HA3 0.406 4.366 3.960 -0.000 0.000 0.298 172 G C -2.881 172.002 174.900 -0.028 0.000 1.335 172 G CA -0.886 44.193 45.100 -0.034 0.000 0.875 172 G HN 0.369 nan 8.290 nan 0.000 0.579 173 P HA 0.077 nan 4.420 nan 0.000 0.220 173 P C 0.309 177.604 177.300 -0.008 0.000 1.148 173 P CA 1.147 64.245 63.100 -0.003 0.000 0.803 173 P CB 0.194 31.898 31.700 0.006 0.000 0.782 174 K N -0.127 120.266 120.400 -0.012 0.000 2.592 174 K HA 0.218 4.538 4.320 -0.000 0.000 0.212 174 K C 0.510 177.093 176.600 -0.027 0.000 1.013 174 K CA -0.204 56.076 56.287 -0.012 0.000 1.034 174 K CB 1.323 33.823 32.500 -0.000 0.000 1.292 174 K HN 0.123 nan 8.250 nan 0.000 0.521 175 Q N 0.610 120.386 119.800 -0.040 0.000 1.911 175 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 175 Q C 1.547 177.511 176.000 -0.060 0.000 0.976 175 Q CA 1.101 56.866 55.803 -0.065 0.000 0.845 175 Q CB 0.019 28.709 28.738 -0.080 0.000 0.903 175 Q HN 0.343 nan 8.270 nan 0.000 0.437 176 Q N 0.996 120.767 119.800 -0.049 0.000 2.325 176 Q HA -0.211 4.129 4.340 -0.000 0.000 0.211 176 Q C 1.416 177.403 176.000 -0.022 0.000 0.988 176 Q CA 1.506 57.287 55.803 -0.038 0.000 0.887 176 Q CB 0.001 28.724 28.738 -0.024 0.000 0.915 176 Q HN 0.278 nan 8.270 nan 0.000 0.440 177 E N -0.522 119.669 120.200 -0.014 0.000 2.008 177 E HA -0.077 4.272 4.350 -0.000 0.000 0.191 177 E C 1.900 178.504 176.600 0.007 0.000 0.986 177 E CA 1.239 57.641 56.400 0.003 0.000 0.807 177 E CB -0.412 29.292 29.700 0.007 0.000 0.766 177 E HN 0.361 nan 8.360 nan 0.000 0.450 178 I N 1.167 121.733 120.570 -0.006 0.000 2.181 178 I HA -0.372 3.798 4.170 -0.000 0.000 0.247 178 I C 2.064 178.156 176.117 -0.042 0.000 1.081 178 I CA 1.597 62.890 61.300 -0.013 0.000 1.340 178 I CB -1.001 36.973 38.000 -0.043 0.000 1.036 178 I HN 0.148 nan 8.210 nan 0.000 0.417 179 T N 0.696 115.211 114.554 -0.064 0.000 2.520 179 T HA -0.228 4.122 4.350 -0.000 0.000 0.258 179 T C 2.009 176.682 174.700 -0.045 0.000 1.125 179 T CA 2.853 64.900 62.100 -0.088 0.000 1.206 179 T CB -0.922 67.895 68.868 -0.086 0.000 0.864 179 T HN 0.604 nan 8.240 nan 0.000 0.400 180 T N 1.981 116.530 114.554 -0.008 0.000 2.701 180 T HA -0.318 4.032 4.350 -0.000 0.000 0.265 180 T C 1.715 176.464 174.700 0.082 0.000 1.032 180 T CA 1.985 64.103 62.100 0.030 0.000 1.158 180 T CB -1.047 67.841 68.868 0.033 0.000 0.854 180 T HN 0.456 nan 8.240 nan 0.000 0.463 181 N N 1.625 120.393 118.700 0.113 0.000 2.025 181 N HA -0.061 4.679 4.740 -0.000 0.000 0.194 181 N C 2.016 177.720 175.510 0.323 0.000 1.044 181 N CA 1.849 55.062 53.050 0.273 0.000 0.851 181 N CB -0.422 38.286 38.487 0.369 0.000 1.036 181 N HN 0.438 nan 8.380 nan 0.000 0.422 182 L N 1.368 122.596 121.223 0.008 0.000 2.012 182 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 182 L C 2.245 179.203 176.870 0.147 0.000 1.073 182 L CA 1.404 56.171 54.840 -0.122 0.000 0.748 182 L CB -0.720 41.146 42.059 -0.321 0.000 0.891 182 L HN 0.154 nan 8.230 nan 0.000 0.431 183 E N 0.764 120.993 120.200 0.047 0.000 2.070 183 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 183 E C 2.001 178.738 176.600 0.227 0.000 1.004 183 E CA 1.888 58.345 56.400 0.095 0.000 0.805 183 E CB -0.292 29.433 29.700 0.042 0.000 0.744 183 E HN 0.592 nan 8.360 nan 0.000 0.451 184 N N -0.292 118.540 118.700 0.220 0.000 2.142 184 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 184 N C 1.963 177.636 175.510 0.272 0.000 1.023 184 N CA 0.616 53.791 53.050 0.208 0.000 0.852 184 N CB -0.160 38.430 38.487 0.172 0.000 0.998 184 N HN 0.187 nan 8.380 nan 0.000 0.424 185 H N 0.059 119.315 119.070 0.310 0.000 2.521 185 H HA -0.039 4.517 4.556 -0.000 0.000 0.286 185 H C 1.136 176.618 175.328 0.257 0.000 1.034 185 H CA 1.128 57.387 56.048 0.351 0.000 1.278 185 H CB -0.041 30.088 29.762 0.611 0.000 1.386 185 H HN 0.292 nan 8.280 nan 0.000 0.567 186 F N 0.524 120.621 119.950 0.246 0.000 2.446 186 F HA 0.088 4.615 4.527 -0.000 0.000 0.292 186 F C 2.408 178.245 175.800 0.061 0.000 1.096 186 F CA 0.068 58.162 58.000 0.157 0.000 1.438 186 F CB 0.350 39.427 39.000 0.129 0.000 1.107 186 F HN 0.027 nan 8.300 nan 0.000 0.546 187 K N 0.330 120.854 120.400 0.206 0.000 2.211 187 K HA -0.119 4.201 4.320 -0.000 0.000 0.203 187 K C 1.687 178.304 176.600 0.029 0.000 1.050 187 K CA 1.018 57.368 56.287 0.105 0.000 0.945 187 K CB -0.012 32.545 32.500 0.095 0.000 0.732 187 K HN 0.232 nan 8.250 nan 0.000 0.451 188 K N 0.462 120.856 120.400 -0.009 0.000 2.056 188 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 188 K C 2.357 178.869 176.600 -0.146 0.000 1.035 188 K CA 1.267 57.509 56.287 -0.076 0.000 0.955 188 K CB -0.250 32.192 32.500 -0.097 0.000 0.769 188 K HN 0.097 nan 8.250 nan 0.000 0.447 189 S N 1.358 116.902 115.700 -0.260 0.000 2.462 189 S HA -0.178 4.292 4.470 -0.000 0.000 0.243 189 S C 1.072 175.521 174.600 -0.252 0.000 1.003 189 S CA 1.244 59.253 58.200 -0.319 0.000 0.970 189 S CB -0.211 62.708 63.200 -0.469 0.000 0.762 189 S HN 0.155 nan 8.310 nan 0.000 0.510 190 K N 0.060 120.355 120.400 -0.174 0.000 3.526 190 K HA -0.233 4.087 4.320 -0.000 0.000 0.295 190 K C 0.754 177.299 176.600 -0.093 0.000 1.171 190 K CA 1.713 57.945 56.287 -0.093 0.000 1.040 190 K CB -2.425 30.037 32.500 -0.063 0.000 1.370 190 K HN 0.892 nan 8.250 nan 0.000 0.417 191 I N -0.306 120.145 120.570 -0.199 0.000 3.276 191 I HA 0.132 4.302 4.170 -0.000 0.000 0.306 191 I C 1.096 177.150 176.117 -0.106 0.000 1.060 191 I CA 0.167 61.353 61.300 -0.191 0.000 1.133 191 I CB 0.375 38.147 38.000 -0.379 0.000 1.473 191 I HN -0.063 nan 8.210 nan 0.000 0.649 192 D N 0.040 120.460 120.400 0.033 0.000 2.525 192 D HA 0.174 4.814 4.640 -0.000 0.000 0.229 192 D C -0.147 176.418 176.300 0.443 0.000 1.202 192 D CA -0.065 54.112 54.000 0.296 0.000 0.828 192 D CB -0.512 40.428 40.800 0.233 0.000 1.008 192 D HN 0.960 nan 8.370 nan 0.000 0.493 193 H N -2.748 116.452 119.070 0.216 0.000 2.888 193 H HA 0.454 5.010 4.556 -0.000 0.000 0.267 193 H C -1.506 173.799 175.328 -0.037 0.000 1.482 193 H CA -1.079 55.084 56.048 0.192 0.000 1.165 193 H CB 0.114 29.941 29.762 0.109 0.000 1.866 193 H HN -0.194 nan 8.280 nan 0.000 0.599 194 I N 2.440 123.125 120.570 0.192 0.000 2.297 194 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 194 I C 0.140 176.290 176.117 0.055 0.000 1.033 194 I CA -0.364 60.898 61.300 -0.065 0.000 1.253 194 I CB 0.149 38.048 38.000 -0.169 0.000 1.396 194 I HN 0.579 nan 8.210 nan 0.000 0.476 195 N N 5.850 124.469 118.700 -0.136 0.000 2.438 195 N HA 0.187 4.927 4.740 -0.000 0.000 0.267 195 N C -0.433 175.058 175.510 -0.032 0.000 1.222 195 N CA 0.715 53.740 53.050 -0.042 0.000 0.930 195 N CB 0.190 38.603 38.487 -0.123 0.000 1.083 195 N HN 0.593 nan 8.380 nan 0.000 0.476 196 E N 1.829 122.046 120.200 0.028 0.000 2.790 196 E HA 0.049 4.399 4.350 -0.000 0.000 0.298 196 E C -0.793 175.837 176.600 0.049 0.000 1.166 196 E CA -0.269 56.143 56.400 0.019 0.000 0.924 196 E CB -0.234 29.465 29.700 -0.001 0.000 1.144 196 E HN 0.355 nan 8.360 nan 0.000 0.455 197 E N 0.599 120.824 120.200 0.041 0.000 2.099 197 E HA 0.275 4.625 4.350 -0.000 0.000 0.191 197 E C -0.031 176.615 176.600 0.078 0.000 0.962 197 E CA 0.786 57.218 56.400 0.054 0.000 0.826 197 E CB 0.212 29.934 29.700 0.036 0.000 0.788 197 E HN 0.321 nan 8.360 nan 0.000 0.461 198 S N 1.558 117.282 115.700 0.041 0.000 2.565 198 S HA 0.050 4.520 4.470 -0.000 0.000 0.274 198 S C 0.737 175.385 174.600 0.081 0.000 1.309 198 S CA -0.767 57.436 58.200 0.004 0.000 1.043 198 S CB 0.329 63.447 63.200 -0.138 0.000 0.939 198 S HN 0.388 nan 8.310 nan 0.000 0.504 199 W N 2.305 123.654 121.300 0.081 0.000 2.407 199 W HA -0.071 4.589 4.660 -0.000 0.000 0.305 199 W C 0.928 177.500 176.519 0.088 0.000 1.196 199 W CA 0.855 58.259 57.345 0.098 0.000 1.311 199 W CB -1.359 28.184 29.460 0.137 0.000 1.135 199 W HN 0.666 nan 8.180 nan 0.000 0.514 200 E N 1.299 121.308 120.200 -0.320 0.000 2.086 200 E HA -0.254 4.096 4.350 -0.000 0.000 0.205 200 E C 2.136 178.700 176.600 -0.060 0.000 1.027 200 E CA 2.665 58.864 56.400 -0.336 0.000 0.830 200 E CB -0.363 28.955 29.700 -0.637 0.000 0.751 200 E HN 0.036 nan 8.360 nan 0.000 0.456 201 K N 0.270 120.633 120.400 -0.062 0.000 2.057 201 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 201 K C 2.242 178.919 176.600 0.128 0.000 1.049 201 K CA 1.045 57.347 56.287 0.026 0.000 0.931 201 K CB -0.505 31.996 32.500 0.002 0.000 0.714 201 K HN 0.107 nan 8.250 nan 0.000 0.440 202 V N 1.256 121.267 119.914 0.162 0.000 2.307 202 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 202 V C 2.571 178.840 176.094 0.293 0.000 1.045 202 V CA 1.377 63.817 62.300 0.233 0.000 1.024 202 V CB -0.617 31.339 31.823 0.221 0.000 0.651 202 V HN -0.048 nan 8.190 nan 0.000 0.449 203 V N 0.270 120.325 119.914 0.236 0.000 2.222 203 V HA -0.405 3.715 4.120 -0.000 0.000 0.252 203 V C 2.441 178.628 176.094 0.154 0.000 1.060 203 V CA 2.607 65.020 62.300 0.188 0.000 1.027 203 V CB -0.969 30.968 31.823 0.189 0.000 0.644 203 V HN 0.618 nan 8.190 nan 0.000 0.448 204 E N -0.548 119.736 120.200 0.140 0.000 2.086 204 E HA -0.327 4.023 4.350 -0.000 0.000 0.205 204 E C 1.987 178.671 176.600 0.140 0.000 1.027 204 E CA 2.145 58.615 56.400 0.116 0.000 0.830 204 E CB -0.423 29.337 29.700 0.101 0.000 0.751 204 E HN 0.662 nan 8.360 nan 0.000 0.456 205 F N 1.204 121.199 119.950 0.075 0.000 2.091 205 F HA -0.286 4.241 4.527 -0.000 0.000 0.299 205 F C 2.229 178.098 175.800 0.114 0.000 1.103 205 F CA 1.756 59.812 58.000 0.094 0.000 1.228 205 F CB -0.261 38.795 39.000 0.093 0.000 0.984 205 F HN -0.012 nan 8.300 nan 0.000 0.477 206 A N 1.033 123.809 122.820 -0.073 0.000 1.855 206 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 206 A C 2.211 179.737 177.584 -0.096 0.000 1.191 206 A CA 1.895 53.842 52.037 -0.151 0.000 0.613 206 A CB -1.309 17.708 19.000 0.028 0.000 0.829 206 A HN 0.525 nan 8.150 nan 0.000 0.442 207 I N -0.227 120.335 120.570 -0.014 0.000 2.145 207 I HA -0.306 3.863 4.170 -0.000 0.000 0.244 207 I C 2.567 178.725 176.117 0.067 0.000 1.075 207 I CA 1.867 63.196 61.300 0.049 0.000 1.332 207 I CB -1.344 36.700 38.000 0.074 0.000 1.033 207 I HN 0.243 nan 8.210 nan 0.000 0.410 208 T N -0.565 113.978 114.554 -0.019 0.000 2.580 208 T HA -0.268 4.082 4.350 -0.000 0.000 0.265 208 T C 1.937 176.570 174.700 -0.111 0.000 1.063 208 T CA 1.696 63.755 62.100 -0.068 0.000 1.170 208 T CB -0.540 68.261 68.868 -0.111 0.000 0.863 208 T HN 0.373 nan 8.240 nan 0.000 0.418 209 H N 0.089 118.968 119.070 -0.317 0.000 2.543 209 H HA 0.111 4.667 4.556 -0.000 0.000 0.286 209 H C 1.982 177.234 175.328 -0.127 0.000 1.037 209 H CA 0.942 56.819 56.048 -0.284 0.000 1.250 209 H CB -0.115 29.332 29.762 -0.525 0.000 1.373 209 H HN 0.369 nan 8.280 nan 0.000 0.580 210 M N -0.916 118.727 119.600 0.071 0.000 2.557 210 M HA 0.004 4.484 4.480 -0.000 0.000 0.262 210 M C 1.920 178.334 176.300 0.191 0.000 1.168 210 M CA 0.688 56.067 55.300 0.132 0.000 1.194 210 M CB 0.185 32.861 32.600 0.126 0.000 1.311 210 M HN 0.033 nan 8.290 nan 0.000 0.489 211 I N 1.484 122.173 120.570 0.200 0.000 2.087 211 I HA -0.386 3.784 4.170 -0.000 0.000 0.240 211 I C 1.610 177.685 176.117 -0.071 0.000 1.054 211 I CA 1.819 63.098 61.300 -0.035 0.000 1.311 211 I CB -0.812 37.131 38.000 -0.095 0.000 1.024 211 I HN 0.326 nan 8.210 nan 0.000 0.402 212 D N 0.925 121.291 120.400 -0.056 0.000 2.190 212 D HA -0.177 4.463 4.640 -0.000 0.000 0.200 212 D C 2.014 178.293 176.300 -0.035 0.000 0.992 212 D CA 1.561 55.518 54.000 -0.072 0.000 0.854 212 D CB -0.249 40.477 40.800 -0.123 0.000 0.936 212 D HN 0.442 nan 8.370 nan 0.000 0.462 213 A N -0.621 122.205 122.820 0.009 0.000 2.208 213 A HA 0.151 4.471 4.320 -0.000 0.000 0.209 213 A C 1.891 179.493 177.584 0.031 0.000 1.161 213 A CA 0.286 52.345 52.037 0.036 0.000 0.782 213 A CB -0.082 18.962 19.000 0.073 0.000 0.816 213 A HN 0.215 nan 8.150 nan 0.000 0.477 214 L N -2.165 119.071 121.223 0.021 0.000 2.642 214 L HA 0.278 4.618 4.340 -0.000 0.000 0.233 214 L C 1.419 178.272 176.870 -0.028 0.000 1.077 214 L CA 0.510 55.361 54.840 0.018 0.000 0.879 214 L CB 0.123 42.225 42.059 0.072 0.000 1.151 214 L HN 0.475 nan 8.230 nan 0.000 0.495 215 G N 1.709 110.472 108.800 -0.061 0.000 2.298 215 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.287 215 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.287 215 G C -0.015 174.820 174.900 -0.107 0.000 1.075 215 G CA 0.550 45.606 45.100 -0.074 0.000 0.960 215 G HN 0.284 nan 8.290 nan 0.000 0.502 216 T N -1.037 113.404 114.554 -0.188 0.000 2.889 216 T HA 0.557 4.907 4.350 -0.000 0.000 0.315 216 T C -1.158 173.190 174.700 -0.586 0.000 1.291 216 T CA -0.563 61.366 62.100 -0.285 0.000 1.028 216 T CB 2.391 71.143 68.868 -0.193 0.000 1.235 216 T HN 0.324 nan 8.240 nan 0.000 0.491 217 E N 0.864 120.742 120.200 -0.537 0.000 2.227 217 E HA 0.725 5.075 4.350 -0.000 0.000 0.268 217 E C -1.677 174.604 176.600 -0.532 0.000 0.907 217 E CA -0.829 55.192 56.400 -0.631 0.000 0.786 217 E CB 0.738 30.264 29.700 -0.290 0.000 1.191 217 E HN 0.414 nan 8.360 nan 0.000 0.411 218 F N 1.251 121.184 119.950 -0.028 0.000 2.520 218 F HA 0.488 5.015 4.527 -0.000 0.000 0.322 218 F C 0.837 176.621 175.800 -0.027 0.000 1.103 218 F CA -1.028 56.955 58.000 -0.030 0.000 0.926 218 F CB 1.392 40.371 39.000 -0.034 0.000 1.154 218 F HN 0.383 nan 8.300 nan 0.000 0.453 219 S N 1.332 117.119 115.700 0.146 0.000 2.546 219 S HA 0.353 4.823 4.470 -0.000 0.000 0.265 219 S C 0.008 174.647 174.600 0.064 0.000 1.190 219 S CA -0.875 57.368 58.200 0.073 0.000 1.014 219 S CB 0.268 63.492 63.200 0.039 0.000 1.087 219 S HN 0.694 nan 8.310 nan 0.000 0.525 220 K N 0.576 120.994 120.400 0.031 0.000 2.765 220 K HA 0.436 4.756 4.320 -0.000 0.000 0.246 220 K C 0.088 176.686 176.600 -0.005 0.000 1.254 220 K CA -0.410 55.885 56.287 0.013 0.000 1.219 220 K CB -0.471 32.035 32.500 0.009 0.000 1.747 220 K HN 0.563 nan 8.250 nan 0.000 0.372 221 N N 0.515 119.208 118.700 -0.011 0.000 2.291 221 N HA -0.132 4.608 4.740 -0.000 0.000 0.326 221 N C -0.105 175.380 175.510 -0.042 0.000 1.121 221 N CA 0.339 53.371 53.050 -0.031 0.000 1.320 221 N CB -0.010 38.464 38.487 -0.021 0.000 2.071 221 N HN 0.374 nan 8.380 nan 0.000 0.954 222 D N 1.042 121.432 120.400 -0.016 0.000 2.347 222 D HA 0.182 4.822 4.640 -0.000 0.000 0.215 222 D C 0.630 176.868 176.300 -0.102 0.000 0.976 222 D CA 0.617 54.609 54.000 -0.013 0.000 0.884 222 D CB 0.442 41.295 40.800 0.088 0.000 0.915 222 D HN 0.361 nan 8.370 nan 0.000 0.526 223 L N -0.405 120.734 121.223 -0.139 0.000 2.271 223 L HA 0.551 4.891 4.340 -0.000 0.000 0.265 223 L C -0.550 176.205 176.870 -0.190 0.000 1.013 223 L CA -0.971 53.727 54.840 -0.237 0.000 0.820 223 L CB 1.817 43.686 42.059 -0.317 0.000 1.352 223 L HN -0.244 nan 8.230 nan 0.000 0.443 224 E N 0.487 120.563 120.200 -0.208 0.000 2.294 224 E HA 0.567 4.917 4.350 -0.000 0.000 0.272 224 E C -1.919 174.587 176.600 -0.156 0.000 0.896 224 E CA -0.283 56.013 56.400 -0.174 0.000 0.802 224 E CB 1.906 31.494 29.700 -0.186 0.000 1.267 224 E HN 0.221 nan 8.360 nan 0.000 0.406 225 V N 2.338 122.166 119.914 -0.143 0.000 3.007 225 V HA 0.972 5.092 4.120 -0.000 0.000 0.311 225 V C 0.155 176.152 176.094 -0.162 0.000 1.120 225 V CA -0.363 61.861 62.300 -0.125 0.000 0.980 225 V CB 2.346 34.109 31.823 -0.100 0.000 1.033 225 V HN 0.695 nan 8.190 nan 0.000 0.429 226 G N 0.953 109.679 108.800 -0.123 0.000 2.563 226 G HA2 0.719 4.679 3.960 -0.000 0.000 0.302 226 G HA3 0.719 4.679 3.960 -0.000 0.000 0.302 226 G C -1.800 173.021 174.900 -0.133 0.000 1.301 226 G CA -0.632 44.357 45.100 -0.184 0.000 0.965 226 G HN 0.611 nan 8.290 nan 0.000 0.480 227 V N 0.250 119.972 119.914 -0.319 0.000 2.638 227 V HA 0.739 4.859 4.120 -0.000 0.000 0.306 227 V C 0.093 176.300 176.094 0.188 0.000 1.052 227 V CA -0.888 61.349 62.300 -0.106 0.000 0.885 227 V CB 1.597 33.232 31.823 -0.313 0.000 0.999 227 V HN 1.195 nan 8.190 nan 0.000 0.424 228 A N 3.204 126.211 122.820 0.311 0.000 2.258 228 A HA 0.790 5.110 4.320 -0.000 0.000 0.316 228 A C 0.392 178.092 177.584 0.194 0.000 1.279 228 A CA -0.004 52.265 52.037 0.386 0.000 0.876 228 A CB 0.827 20.024 19.000 0.327 0.000 1.170 228 A HN 0.989 nan 8.150 nan 0.000 0.520 229 T N -0.500 114.122 114.554 0.115 0.000 2.906 229 T HA 0.493 4.843 4.350 -0.000 0.000 0.283 229 T C 0.316 175.027 174.700 0.018 0.000 1.098 229 T CA -0.507 61.594 62.100 0.003 0.000 0.960 229 T CB 0.271 69.028 68.868 -0.185 0.000 1.776 229 T HN 0.339 nan 8.240 nan 0.000 0.594 230 K N 2.041 122.434 120.400 -0.012 0.000 2.111 230 K HA 0.179 4.499 4.320 -0.000 0.000 0.249 230 K C -0.755 175.842 176.600 -0.006 0.000 1.157 230 K CA -0.117 56.172 56.287 0.004 0.000 1.048 230 K CB -1.905 30.598 32.500 0.005 0.000 1.498 230 K HN 0.602 nan 8.250 nan 0.000 0.344 231 D N 2.011 122.422 120.400 0.019 0.000 2.828 231 D HA -0.199 4.441 4.640 -0.000 0.000 0.241 231 D C -0.538 175.765 176.300 0.007 0.000 1.142 231 D CA 0.692 54.710 54.000 0.030 0.000 0.755 231 D CB -0.769 40.049 40.800 0.030 0.000 1.014 231 D HN 0.476 nan 8.370 nan 0.000 0.420 232 K N 0.542 120.942 120.400 0.001 0.000 3.564 232 K HA 0.144 4.464 4.320 -0.000 0.000 0.157 232 K C -0.997 175.560 176.600 -0.071 0.000 1.017 232 K CA -0.578 55.670 56.287 -0.065 0.000 0.802 232 K CB -0.469 31.923 32.500 -0.180 0.000 0.764 232 K HN 0.072 nan 8.250 nan 0.000 0.460 233 F N 3.283 123.230 119.950 -0.005 0.000 2.623 233 F HA 0.309 4.836 4.527 -0.000 0.000 0.383 233 F C -0.494 175.467 175.800 0.267 0.000 1.077 233 F CA 0.538 58.625 58.000 0.146 0.000 1.268 233 F CB 0.238 39.311 39.000 0.121 0.000 1.053 233 F HN 0.154 nan 8.300 nan 0.000 0.571 234 F N 2.873 122.203 119.950 -1.034 0.000 2.591 234 F HA 0.545 5.072 4.527 -0.000 0.000 0.309 234 F C -0.860 174.421 175.800 -0.865 0.000 1.098 234 F CA -2.061 55.478 58.000 -0.769 0.000 0.937 234 F CB -0.004 38.744 39.000 -0.420 0.000 1.250 234 F HN 0.417 nan 8.300 nan 0.000 0.447 235 T N 1.098 115.315 114.554 -0.562 0.000 2.897 235 T HA 0.594 4.944 4.350 -0.000 0.000 0.294 235 T C -0.037 174.387 174.700 -0.460 0.000 1.004 235 T CA -0.646 61.174 62.100 -0.466 0.000 1.106 235 T CB 1.106 69.852 68.868 -0.203 0.000 0.949 235 T HN 0.722 nan 8.240 nan 0.000 0.520 236 L N 3.459 124.424 121.223 -0.430 0.000 2.360 236 L HA 0.317 4.657 4.340 -0.000 0.000 0.276 236 L C 1.185 177.943 176.870 -0.186 0.000 1.121 236 L CA -0.480 54.162 54.840 -0.331 0.000 0.845 236 L CB 0.836 42.735 42.059 -0.268 0.000 1.143 236 L HN 0.983 nan 8.230 nan 0.000 0.452 237 S N 2.564 118.188 115.700 -0.128 0.000 2.693 237 S HA 0.468 4.938 4.470 -0.000 0.000 0.276 237 S C 1.206 175.774 174.600 -0.052 0.000 1.192 237 S CA -0.200 57.954 58.200 -0.075 0.000 0.994 237 S CB 1.669 64.842 63.200 -0.044 0.000 1.012 237 S HN 0.686 nan 8.310 nan 0.000 0.550 238 A N 1.253 124.049 122.820 -0.041 0.000 1.896 238 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 238 A C 2.190 179.764 177.584 -0.016 0.000 1.206 238 A CA 2.043 54.062 52.037 -0.030 0.000 0.647 238 A CB -1.220 17.765 19.000 -0.024 0.000 0.828 238 A HN 0.879 nan 8.150 nan 0.000 0.455 239 E N 0.208 120.404 120.200 -0.006 0.000 2.006 239 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 239 E C 1.788 178.397 176.600 0.015 0.000 0.993 239 E CA 1.582 57.985 56.400 0.006 0.000 0.808 239 E CB -0.954 28.753 29.700 0.011 0.000 0.764 239 E HN 0.910 nan 8.360 nan 0.000 0.449 240 N N 1.285 120.000 118.700 0.025 0.000 2.132 240 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 240 N C 2.069 177.602 175.510 0.038 0.000 1.015 240 N CA 1.294 54.373 53.050 0.049 0.000 0.864 240 N CB -0.509 38.030 38.487 0.086 0.000 1.006 240 N HN 0.098 nan 8.380 nan 0.000 0.430 241 I N 0.598 121.175 120.570 0.012 0.000 2.151 241 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 241 I C 2.735 178.859 176.117 0.011 0.000 1.080 241 I CA 1.609 62.909 61.300 0.000 0.000 1.339 241 I CB -0.280 37.702 38.000 -0.030 0.000 1.039 241 I HN 0.264 nan 8.210 nan 0.000 0.409 242 E N 1.418 121.624 120.200 0.010 0.000 2.038 242 E HA -0.310 4.040 4.350 -0.000 0.000 0.195 242 E C 1.990 178.600 176.600 0.017 0.000 1.000 242 E CA 1.804 58.212 56.400 0.015 0.000 0.803 242 E CB -0.393 29.313 29.700 0.011 0.000 0.750 242 E HN 0.386 nan 8.360 nan 0.000 0.448 243 E N -0.498 119.711 120.200 0.015 0.000 2.284 243 E HA -0.288 4.062 4.350 -0.000 0.000 0.200 243 E C 1.820 178.424 176.600 0.006 0.000 1.008 243 E CA 0.997 57.403 56.400 0.010 0.000 0.829 243 E CB -0.020 29.686 29.700 0.010 0.000 0.744 243 E HN 0.010 nan 8.360 nan 0.000 0.491 244 R N -0.283 120.225 120.500 0.015 0.000 2.193 244 R HA 0.065 4.405 4.340 -0.000 0.000 0.213 244 R C 2.138 178.453 176.300 0.024 0.000 1.055 244 R CA 0.471 56.582 56.100 0.017 0.000 0.995 244 R CB -0.021 30.299 30.300 0.034 0.000 0.893 244 R HN 0.218 nan 8.270 nan 0.000 0.459 245 L N -1.033 120.207 121.223 0.028 0.000 2.179 245 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 245 L C 1.983 178.864 176.870 0.018 0.000 1.096 245 L CA 0.482 55.341 54.840 0.032 0.000 0.779 245 L CB -0.403 41.679 42.059 0.038 0.000 0.922 245 L HN -0.041 nan 8.230 nan 0.000 0.443 246 V N 0.447 120.368 119.914 0.012 0.000 2.237 246 V HA -0.305 3.815 4.120 -0.000 0.000 0.245 246 V C 2.834 178.930 176.094 0.003 0.000 1.046 246 V CA 1.940 64.243 62.300 0.005 0.000 1.007 246 V CB -0.819 31.005 31.823 0.001 0.000 0.638 246 V HN 0.465 nan 8.190 nan 0.000 0.445 247 A N 0.947 123.767 122.820 0.000 0.000 1.859 247 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 247 A C 1.530 179.118 177.584 0.007 0.000 1.209 247 A CA 2.209 54.245 52.037 -0.002 0.000 0.639 247 A CB -0.876 18.118 19.000 -0.010 0.000 0.835 247 A HN 0.753 nan 8.150 nan 0.000 0.450 248 I N -4.237 116.343 120.570 0.017 0.000 2.191 248 I HA 0.615 4.785 4.170 -0.000 0.000 0.289 248 I C 0.445 176.570 176.117 0.013 0.000 1.141 248 I CA 0.218 61.531 61.300 0.022 0.000 1.430 248 I CB 0.190 38.211 38.000 0.036 0.000 1.497 248 I HN 0.181 nan 8.210 nan 0.000 0.636 249 A N 4.596 127.420 122.820 0.007 0.000 1.773 249 A HA 0.111 4.431 4.320 -0.000 0.000 0.210 249 A C 2.068 179.651 177.584 -0.003 0.000 1.775 249 A CA 0.248 52.285 52.037 -0.000 0.000 1.157 249 A CB -0.013 18.987 19.000 -0.001 0.000 1.119 249 A HN 0.556 nan 8.150 nan 0.000 0.501 250 E N 0.703 120.903 120.200 -0.001 0.000 2.033 250 E HA -0.207 4.143 4.350 -0.000 0.000 0.189 250 E C 1.796 178.397 176.600 0.001 0.000 0.979 250 E CA 1.319 57.718 56.400 -0.002 0.000 0.802 250 E CB -0.851 28.848 29.700 -0.002 0.000 0.763 250 E HN 0.612 nan 8.360 nan 0.000 0.449 251 Q N 1.719 121.522 119.800 0.006 0.000 2.449 251 Q HA -0.116 4.224 4.340 -0.000 0.000 0.214 251 Q C -0.366 175.642 176.000 0.014 0.000 0.986 251 Q CA 0.904 56.714 55.803 0.011 0.000 0.893 251 Q CB -0.076 28.672 28.738 0.017 0.000 0.940 251 Q HN 0.194 nan 8.270 nan 0.000 0.477 252 D N 0.000 120.405 120.400 0.008 0.000 6.856 252 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 252 D CA 0.000 54.002 54.000 0.004 0.000 0.868 252 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 252 D HN 0.000 nan 8.370 nan 0.000 0.683