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 1xg7_1_B DATA FIRST_RESID 3 DATA SEQUENCE ELVEIIKGIG IEGAKEVEEK VDRQFYALQY LFRHQDPEMF IKLVIANSLV DATA SEQUENCE SYQLTGRGED WWWEFARYFS GREVDSIWKA YGEFLPKSKN NRRLIEAKLN DATA SEQUENCE RIRKVEGFLS TLTLKDLEGY YKNMKMLWKA LIKIMGSRED SKTIVFTVKM DATA SEQUENCE FGYASRIAFS RFIPYPMEIP IPEDLRIKSV TSKLTQEKPT KFWMKIGQES DATA SEQUENCE GVPPLHIDSL IWPLLGNADL TPLDIELRNK LMKLTELLG 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.624 176.600 0.040 0.000 1.382 3 E CA 0.000 56.417 56.400 0.028 0.000 0.976 3 E CB 0.000 29.718 29.700 0.029 0.000 0.812 4 L N 1.529 122.783 121.223 0.051 0.000 2.042 4 L HA -0.023 4.314 4.340 -0.005 0.000 0.210 4 L C 2.574 179.480 176.870 0.061 0.000 1.076 4 L CA 2.542 57.428 54.840 0.077 0.000 0.749 4 L CB -0.327 41.788 42.059 0.093 0.000 0.893 4 L HN 0.374 nan 8.230 nan 0.000 0.432 5 V N -0.327 119.599 119.914 0.020 0.000 2.407 5 V HA -0.235 3.882 4.120 -0.005 0.000 0.248 5 V C 2.635 178.745 176.094 0.026 0.000 1.055 5 V CA 1.768 64.073 62.300 0.009 0.000 1.049 5 V CB -0.663 31.146 31.823 -0.023 0.000 0.662 5 V HN 0.461 nan 8.190 nan 0.000 0.455 6 E N -0.105 120.110 120.200 0.026 0.000 2.072 6 E HA -0.083 4.265 4.350 -0.005 0.000 0.190 6 E C 2.166 178.785 176.600 0.032 0.000 0.982 6 E CA 1.118 57.533 56.400 0.024 0.000 0.803 6 E CB -0.232 29.480 29.700 0.020 0.000 0.755 6 E HN 0.570 nan 8.360 nan 0.000 0.453 7 I N 0.955 121.550 120.570 0.041 0.000 2.113 7 I HA -0.272 3.895 4.170 -0.005 0.000 0.238 7 I C 2.498 178.647 176.117 0.053 0.000 1.070 7 I CA 1.026 62.354 61.300 0.046 0.000 1.332 7 I CB -0.346 37.688 38.000 0.058 0.000 1.044 7 I HN 0.023 nan 8.210 nan 0.000 0.402 8 I N 0.602 121.215 120.570 0.072 0.000 2.151 8 I HA -0.356 3.812 4.170 -0.005 0.000 0.243 8 I C 2.679 178.831 176.117 0.057 0.000 1.080 8 I CA 1.527 62.876 61.300 0.082 0.000 1.339 8 I CB -0.475 37.598 38.000 0.122 0.000 1.039 8 I HN 0.241 nan 8.210 nan 0.000 0.409 9 K N 0.981 121.409 120.400 0.046 0.000 2.103 9 K HA -0.178 4.139 4.320 -0.005 0.000 0.207 9 K C 2.085 178.699 176.600 0.023 0.000 1.048 9 K CA 1.625 57.931 56.287 0.032 0.000 0.930 9 K CB -0.328 32.186 32.500 0.024 0.000 0.716 9 K HN 0.445 nan 8.250 nan 0.000 0.444 10 G N 1.268 110.081 108.800 0.023 0.000 2.402 10 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.216 10 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.216 10 G C 1.525 176.431 174.900 0.009 0.000 1.162 10 G CA 0.721 45.830 45.100 0.015 0.000 0.777 10 G HN 0.224 nan 8.290 nan 0.000 0.539 11 I N 0.994 121.574 120.570 0.016 0.000 2.142 11 I HA 0.118 4.285 4.170 -0.005 0.000 0.240 11 I C 1.809 177.922 176.117 -0.006 0.000 1.078 11 I CA 1.029 62.333 61.300 0.007 0.000 1.343 11 I CB -0.728 37.286 38.000 0.023 0.000 1.046 11 I HN 0.452 nan 8.210 nan 0.000 0.405 12 G N 0.219 109.022 108.800 0.006 0.000 2.828 12 G HA2 -0.255 3.703 3.960 -0.005 0.000 0.463 12 G HA3 -0.255 3.703 3.960 -0.005 0.000 0.463 12 G C 0.386 175.266 174.900 -0.033 0.000 1.394 12 G CA -0.137 44.960 45.100 -0.005 0.000 0.862 12 G HN 0.259 nan 8.290 nan 0.000 0.540 13 I N 0.415 120.953 120.570 -0.053 0.000 2.286 13 I HA -0.145 4.023 4.170 -0.005 0.000 0.248 13 I C 2.616 178.608 176.117 -0.209 0.000 1.115 13 I CA 1.785 62.995 61.300 -0.152 0.000 1.392 13 I CB -0.249 37.698 38.000 -0.089 0.000 1.065 13 I HN 0.554 nan 8.210 nan 0.000 0.418 14 E N 0.750 120.855 120.200 -0.157 0.000 2.153 14 E HA -0.141 4.207 4.350 -0.005 0.000 0.194 14 E C 2.228 178.719 176.600 -0.181 0.000 0.988 14 E CA 1.316 57.595 56.400 -0.202 0.000 0.811 14 E CB -0.465 29.151 29.700 -0.139 0.000 0.746 14 E HN 0.567 nan 8.360 nan 0.000 0.466 15 G N 1.003 109.734 108.800 -0.116 0.000 2.396 15 G HA2 -0.099 3.858 3.960 -0.005 0.000 0.214 15 G HA3 -0.099 3.858 3.960 -0.005 0.000 0.214 15 G C 1.757 176.609 174.900 -0.079 0.000 1.166 15 G CA 0.902 45.953 45.100 -0.083 0.000 0.793 15 G HN 0.377 nan 8.290 nan 0.000 0.533 16 A N 0.949 123.727 122.820 -0.070 0.000 1.883 16 A HA -0.090 4.228 4.320 -0.005 0.000 0.217 16 A C 2.197 179.744 177.584 -0.061 0.000 1.186 16 A CA 2.220 54.249 52.037 -0.013 0.000 0.624 16 A CB -0.489 18.532 19.000 0.034 0.000 0.822 16 A HN 0.383 nan 8.150 nan 0.000 0.444 17 K N -0.720 119.553 120.400 -0.212 0.000 2.063 17 K HA -0.203 4.114 4.320 -0.005 0.000 0.208 17 K C 1.817 178.233 176.600 -0.306 0.000 1.048 17 K CA 1.660 57.743 56.287 -0.341 0.000 0.928 17 K CB -0.089 32.011 32.500 -0.667 0.000 0.713 17 K HN 0.415 nan 8.250 nan 0.000 0.442 18 E N 0.284 120.343 120.200 -0.235 0.000 2.107 18 E HA -0.112 4.235 4.350 -0.005 0.000 0.191 18 E C 2.143 178.644 176.600 -0.164 0.000 0.982 18 E CA 0.778 57.059 56.400 -0.197 0.000 0.809 18 E CB -0.279 29.336 29.700 -0.142 0.000 0.756 18 E HN 0.129 nan 8.360 nan 0.000 0.459 19 V N 1.778 121.628 119.914 -0.107 0.000 2.287 19 V HA -0.270 3.847 4.120 -0.005 0.000 0.248 19 V C 2.179 178.215 176.094 -0.096 0.000 1.053 19 V CA 2.031 64.299 62.300 -0.054 0.000 1.027 19 V CB -0.522 31.308 31.823 0.012 0.000 0.646 19 V HN 0.256 nan 8.190 nan 0.000 0.447 20 E N -0.103 120.006 120.200 -0.152 0.000 2.058 20 E HA -0.243 4.105 4.350 -0.005 0.000 0.194 20 E C 2.185 178.363 176.600 -0.704 0.000 0.997 20 E CA 1.633 57.850 56.400 -0.304 0.000 0.801 20 E CB -0.143 29.407 29.700 -0.250 0.000 0.746 20 E HN 0.685 nan 8.360 nan 0.000 0.450 21 E N -0.005 119.746 120.200 -0.748 0.000 2.385 21 E HA -0.027 4.320 4.350 -0.005 0.000 0.194 21 E C 1.545 177.919 176.600 -0.376 0.000 1.013 21 E CA 0.452 56.302 56.400 -0.916 0.000 0.866 21 E CB 0.288 29.570 29.700 -0.696 0.000 0.832 21 E HN 0.122 nan 8.360 nan 0.000 0.500 22 K N -0.248 120.017 120.400 -0.224 0.000 2.365 22 K HA 0.122 4.439 4.320 -0.005 0.000 0.195 22 K C 1.597 178.189 176.600 -0.013 0.000 1.079 22 K CA 0.321 56.548 56.287 -0.100 0.000 0.979 22 K CB 1.168 33.621 32.500 -0.079 0.000 0.929 22 K HN -0.070 nan 8.250 nan 0.000 0.523 23 V N 0.632 120.551 119.914 0.007 0.000 3.090 23 V HA -0.012 4.105 4.120 -0.005 0.000 0.237 23 V C 0.523 176.713 176.094 0.159 0.000 1.209 23 V CA -0.019 62.337 62.300 0.094 0.000 1.209 23 V CB 0.381 32.248 31.823 0.074 0.000 0.971 23 V HN 0.243 nan 8.190 nan 0.000 0.477 24 D N 1.420 121.890 120.400 0.118 0.000 2.520 24 D HA -0.053 4.584 4.640 -0.005 0.000 0.243 24 D C 1.047 177.507 176.300 0.267 0.000 1.160 24 D CA 0.093 54.200 54.000 0.179 0.000 0.877 24 D CB 0.865 41.752 40.800 0.144 0.000 1.150 24 D HN 0.054 nan 8.370 nan 0.000 0.494 25 R N 3.310 123.969 120.500 0.265 0.000 2.193 25 R HA -0.085 4.252 4.340 -0.005 0.000 0.213 25 R C 1.806 178.198 176.300 0.153 0.000 1.055 25 R CA 0.707 56.990 56.100 0.305 0.000 0.995 25 R CB -0.151 30.330 30.300 0.302 0.000 0.893 25 R HN 0.536 nan 8.270 nan 0.000 0.459 26 Q N -0.359 119.496 119.800 0.092 0.000 2.123 26 Q HA -0.009 4.329 4.340 -0.005 0.000 0.199 26 Q C 1.636 177.650 176.000 0.023 0.000 0.966 26 Q CA 1.037 56.792 55.803 -0.079 0.000 0.845 26 Q CB -0.292 28.287 28.738 -0.264 0.000 0.907 26 Q HN 0.215 nan 8.270 nan 0.000 0.439 27 F N -0.716 119.232 119.950 -0.004 0.000 2.134 27 F HA -0.265 4.259 4.527 -0.006 0.000 0.299 27 F C 1.944 177.750 175.800 0.010 0.000 1.097 27 F CA 1.196 59.119 58.000 -0.129 0.000 1.264 27 F CB -0.187 38.568 39.000 -0.409 0.000 1.001 27 F HN 0.108 nan 8.300 nan 0.000 0.479 28 Y N 0.833 121.221 120.300 0.147 0.000 2.114 28 Y HA -0.286 4.262 4.550 -0.004 0.000 0.282 28 Y C 2.446 178.286 175.900 -0.099 0.000 1.165 28 Y CA 1.345 59.534 58.100 0.148 0.000 1.148 28 Y CB -1.212 37.445 38.460 0.327 0.000 0.972 28 Y HN 0.108 nan 8.280 nan 0.000 0.504 29 A N -0.218 122.388 122.820 -0.357 0.000 1.902 29 A HA -0.163 4.154 4.320 -0.005 0.000 0.217 29 A C 2.406 179.927 177.584 -0.105 0.000 1.181 29 A CA 1.834 53.309 52.037 -0.937 0.000 0.623 29 A CB -1.079 17.241 19.000 -1.134 0.000 0.818 29 A HN 0.516 nan 8.150 nan 0.000 0.443 30 L N -1.109 120.115 121.223 0.003 0.000 2.109 30 L HA -0.190 4.147 4.340 -0.005 0.000 0.207 30 L C 2.827 179.747 176.870 0.084 0.000 1.086 30 L CA 1.186 56.143 54.840 0.196 0.000 0.760 30 L CB -0.678 41.450 42.059 0.114 0.000 0.910 30 L HN 0.491 nan 8.230 nan 0.000 0.437 31 Q N -0.773 118.978 119.800 -0.083 0.000 2.124 31 Q HA -0.258 4.079 4.340 -0.005 0.000 0.202 31 Q C 2.097 178.152 176.000 0.092 0.000 0.977 31 Q CA 1.943 57.699 55.803 -0.079 0.000 0.850 31 Q CB -0.217 28.472 28.738 -0.082 0.000 0.901 31 Q HN 0.487 nan 8.270 nan 0.000 0.429 32 Y N 1.008 121.407 120.300 0.165 0.000 2.089 32 Y HA -0.266 4.282 4.550 -0.004 0.000 0.282 32 Y C 2.061 178.118 175.900 0.262 0.000 1.139 32 Y CA 1.334 59.602 58.100 0.280 0.000 1.123 32 Y CB -0.388 38.334 38.460 0.437 0.000 0.980 32 Y HN 0.097 nan 8.280 nan 0.000 0.493 33 L N -0.098 121.225 121.223 0.165 0.000 2.079 33 L HA -0.195 4.142 4.340 -0.005 0.000 0.210 33 L C 2.213 178.994 176.870 -0.149 0.000 1.081 33 L CA 1.784 56.673 54.840 0.082 0.000 0.752 33 L CB -1.435 40.795 42.059 0.284 0.000 0.896 33 L HN 0.414 nan 8.230 nan 0.000 0.433 34 F N 0.560 120.149 119.950 -0.602 0.000 2.161 34 F HA -0.206 4.318 4.527 -0.006 0.000 0.300 34 F C 2.418 177.852 175.800 -0.610 0.000 1.089 34 F CA 1.578 58.950 58.000 -1.047 0.000 1.282 34 F CB -0.270 38.005 39.000 -1.208 0.000 1.010 34 F HN 0.045 nan 8.300 nan 0.000 0.485 35 R N -1.185 118.969 120.500 -0.577 0.000 2.316 35 R HA -0.055 4.282 4.340 -0.005 0.000 0.202 35 R C 0.130 175.813 176.300 -1.029 0.000 1.029 35 R CA 0.913 56.544 56.100 -0.782 0.000 1.018 35 R CB -0.392 29.515 30.300 -0.655 0.000 0.888 35 R HN 0.463 nan 8.270 nan 0.000 0.471 36 H N -1.209 117.588 119.070 -0.456 0.000 2.575 36 H HA 0.306 4.860 4.556 -0.003 0.000 0.256 36 H C -0.323 174.858 175.328 -0.246 0.000 1.162 36 H CA -0.301 55.547 56.048 -0.334 0.000 0.969 36 H CB 0.586 30.135 29.762 -0.355 0.000 1.796 36 H HN -0.135 nan 8.280 nan 0.000 0.607 37 Q N 0.756 120.410 119.800 -0.244 0.000 2.565 37 Q HA 0.177 4.514 4.340 -0.005 0.000 0.294 37 Q C -1.092 174.781 176.000 -0.213 0.000 1.005 37 Q CA -0.784 54.938 55.803 -0.136 0.000 0.771 37 Q CB 2.404 31.145 28.738 0.004 0.000 1.486 37 Q HN 0.549 nan 8.270 nan 0.000 0.422 38 D N -0.857 119.485 120.400 -0.096 0.000 2.264 38 D HA 0.306 4.943 4.640 -0.005 0.000 0.249 38 D C -1.801 174.498 176.300 -0.001 0.000 1.070 38 D CA -1.299 52.647 54.000 -0.091 0.000 0.912 38 D CB 1.238 42.015 40.800 -0.039 0.000 1.193 38 D HN 0.048 nan 8.370 nan 0.000 0.427 39 P HA -0.225 nan 4.420 nan 0.000 0.215 39 P C 1.112 178.535 177.300 0.205 0.000 1.157 39 P CA 1.229 64.429 63.100 0.167 0.000 0.874 39 P CB 0.094 31.872 31.700 0.129 0.000 0.790 40 E N -1.120 119.163 120.200 0.139 0.000 2.072 40 E HA -0.200 4.147 4.350 -0.005 0.000 0.191 40 E C 1.918 178.594 176.600 0.126 0.000 0.985 40 E CA 1.113 57.595 56.400 0.136 0.000 0.801 40 E CB -0.380 29.388 29.700 0.112 0.000 0.750 40 E HN -0.022 nan 8.360 nan 0.000 0.452 41 M N 0.362 120.032 119.600 0.115 0.000 2.175 41 M HA -0.098 4.379 4.480 -0.005 0.000 0.264 41 M C 1.812 178.185 176.300 0.123 0.000 1.063 41 M CA 1.184 56.543 55.300 0.098 0.000 1.119 41 M CB -0.622 32.024 32.600 0.078 0.000 1.377 41 M HN 0.252 nan 8.290 nan 0.000 0.415 42 F N 0.670 120.638 119.950 0.031 0.000 2.043 42 F HA -0.228 4.297 4.527 -0.002 0.000 0.297 42 F C 1.842 177.700 175.800 0.096 0.000 1.121 42 F CA 2.157 60.194 58.000 0.062 0.000 1.199 42 F CB -0.769 38.291 39.000 0.099 0.000 0.968 42 F HN 0.204 nan 8.300 nan 0.000 0.478 43 I N 0.363 120.836 120.570 -0.163 0.000 2.163 43 I HA -0.336 3.832 4.170 -0.005 0.000 0.243 43 I C 2.419 178.508 176.117 -0.047 0.000 1.085 43 I CA 1.741 62.908 61.300 -0.221 0.000 1.347 43 I CB -0.643 37.354 38.000 -0.004 0.000 1.044 43 I HN 0.140 nan 8.210 nan 0.000 0.408 44 K N 0.758 121.175 120.400 0.029 0.000 2.057 44 K HA -0.139 4.178 4.320 -0.005 0.000 0.207 44 K C 2.127 178.749 176.600 0.037 0.000 1.049 44 K CA 1.282 57.599 56.287 0.050 0.000 0.931 44 K CB -0.237 32.298 32.500 0.058 0.000 0.714 44 K HN 0.285 nan 8.250 nan 0.000 0.440 45 L N 0.557 121.793 121.223 0.022 0.000 2.083 45 L HA -0.187 4.150 4.340 -0.005 0.000 0.209 45 L C 2.299 179.256 176.870 0.145 0.000 1.083 45 L CA 0.829 55.709 54.840 0.067 0.000 0.752 45 L CB -0.362 41.670 42.059 -0.045 0.000 0.899 45 L HN 0.003 nan 8.230 nan 0.000 0.433 46 V N 0.007 119.960 119.914 0.066 0.000 2.358 46 V HA -0.267 3.850 4.120 -0.005 0.000 0.246 46 V C 2.281 178.401 176.094 0.044 0.000 1.047 46 V CA 1.661 63.983 62.300 0.038 0.000 1.035 46 V CB -0.239 31.495 31.823 -0.149 0.000 0.658 46 V HN 0.295 nan 8.190 nan 0.000 0.452 47 I N 0.571 121.167 120.570 0.043 0.000 2.142 47 I HA -0.256 3.911 4.170 -0.005 0.000 0.240 47 I C 2.714 178.843 176.117 0.020 0.000 1.078 47 I CA 1.672 63.000 61.300 0.047 0.000 1.343 47 I CB -0.669 37.360 38.000 0.048 0.000 1.046 47 I HN 0.279 nan 8.210 nan 0.000 0.405 48 A N 0.705 123.522 122.820 -0.005 0.000 1.908 48 A HA -0.292 4.025 4.320 -0.005 0.000 0.218 48 A C 2.066 179.561 177.584 -0.149 0.000 1.181 48 A CA 2.519 54.505 52.037 -0.086 0.000 0.627 48 A CB -1.005 17.925 19.000 -0.117 0.000 0.818 48 A HN 0.488 nan 8.150 nan 0.000 0.445 49 N N 0.001 118.622 118.700 -0.132 0.000 2.069 49 N HA -0.127 4.610 4.740 -0.005 0.000 0.191 49 N C 1.856 177.330 175.510 -0.061 0.000 1.031 49 N CA 1.882 54.802 53.050 -0.216 0.000 0.852 49 N CB -0.193 37.688 38.487 -1.010 0.000 1.018 49 N HN 0.379 nan 8.380 nan 0.000 0.423 50 S N 0.003 115.769 115.700 0.110 0.000 2.383 50 S HA -0.062 4.405 4.470 -0.005 0.000 0.229 50 S C 1.837 176.616 174.600 0.300 0.000 1.030 50 S CA 0.742 59.179 58.200 0.394 0.000 1.002 50 S CB -0.300 63.066 63.200 0.276 0.000 0.829 50 S HN 0.326 nan 8.310 nan 0.000 0.467 51 L N 1.436 122.751 121.223 0.153 0.000 2.376 51 L HA 0.018 4.356 4.340 -0.005 0.000 0.219 51 L C 1.654 178.646 176.870 0.204 0.000 1.133 51 L CA 0.577 55.502 54.840 0.141 0.000 0.816 51 L CB -0.263 41.827 42.059 0.053 0.000 0.933 51 L HN 0.328 nan 8.230 nan 0.000 0.449 52 V N -6.266 113.728 119.914 0.133 0.000 3.214 52 V HA 0.227 4.344 4.120 -0.005 0.000 0.330 52 V C 0.799 176.801 176.094 -0.153 0.000 1.403 52 V CA -0.238 62.072 62.300 0.016 0.000 1.143 52 V CB 0.362 32.139 31.823 -0.077 0.000 1.098 52 V HN 0.148 nan 8.190 nan 0.000 0.463 53 S N 2.834 118.586 115.700 0.088 0.000 3.812 53 S HA 0.574 5.041 4.470 -0.005 0.000 0.195 53 S C -0.518 174.097 174.600 0.025 0.000 1.460 53 S CA -0.395 57.819 58.200 0.023 0.000 1.052 53 S CB -0.909 62.530 63.200 0.397 0.000 1.385 53 S HN 0.883 nan 8.310 nan 0.000 0.490 54 Y N -1.985 118.220 120.300 -0.158 0.000 2.588 54 Y HA 0.539 5.086 4.550 -0.005 0.000 0.343 54 Y C -0.183 175.615 175.900 -0.170 0.000 1.065 54 Y CA -1.626 56.393 58.100 -0.136 0.000 1.038 54 Y CB 0.414 38.825 38.460 -0.080 0.000 1.297 54 Y HN 0.166 nan 8.280 nan 0.000 0.467 55 Q N 1.932 121.725 119.800 -0.013 0.000 2.431 55 Q HA -0.180 4.157 4.340 -0.005 0.000 0.344 55 Q C -0.924 174.924 176.000 -0.253 0.000 1.384 55 Q CA 0.640 56.388 55.803 -0.092 0.000 0.984 55 Q CB -1.283 27.456 28.738 0.000 0.000 1.204 55 Q HN 0.621 nan 8.270 nan 0.000 0.392 56 L N -0.226 120.838 121.223 -0.265 0.000 2.476 56 L HA 0.191 4.529 4.340 -0.005 0.000 0.255 56 L C 1.541 178.273 176.870 -0.230 0.000 1.218 56 L CA 0.558 55.188 54.840 -0.351 0.000 0.819 56 L CB 0.407 42.269 42.059 -0.329 0.000 1.119 56 L HN 0.351 nan 8.230 nan 0.000 0.485 57 T N -2.107 112.307 114.554 -0.233 0.000 3.268 57 T HA 0.579 4.926 4.350 -0.005 0.000 0.258 57 T C 0.086 174.740 174.700 -0.078 0.000 0.966 57 T CA -0.144 61.875 62.100 -0.136 0.000 0.952 57 T CB 0.024 68.810 68.868 -0.136 0.000 1.132 57 T HN 0.876 nan 8.240 nan 0.000 0.536 58 G N 0.667 109.434 108.800 -0.056 0.000 2.340 58 G HA2 0.442 4.399 3.960 -0.005 0.000 0.299 58 G HA3 0.442 4.399 3.960 -0.005 0.000 0.299 58 G C -1.516 173.415 174.900 0.052 0.000 1.291 58 G CA -1.277 43.835 45.100 0.020 0.000 0.841 58 G HN 0.329 nan 8.290 nan 0.000 0.500 59 R N -0.197 120.369 120.500 0.109 0.000 2.594 59 R HA 0.375 4.712 4.340 -0.005 0.000 0.272 59 R C 1.740 178.163 176.300 0.204 0.000 1.074 59 R CA 0.346 56.530 56.100 0.139 0.000 1.105 59 R CB 1.077 31.472 30.300 0.159 0.000 1.008 59 R HN 0.693 nan 8.270 nan 0.000 0.472 60 G N 2.120 111.030 108.800 0.185 0.000 2.440 60 G HA2 -0.347 3.610 3.960 -0.005 0.000 0.218 60 G HA3 -0.347 3.610 3.960 -0.005 0.000 0.218 60 G C 1.173 176.348 174.900 0.457 0.000 1.154 60 G CA 1.130 46.408 45.100 0.296 0.000 0.767 60 G HN 0.845 nan 8.290 nan 0.000 0.552 61 E N 0.293 120.691 120.200 0.330 0.000 2.150 61 E HA -0.103 4.244 4.350 -0.005 0.000 0.193 61 E C 1.548 178.424 176.600 0.460 0.000 0.985 61 E CA 1.234 57.856 56.400 0.369 0.000 0.814 61 E CB -0.266 29.614 29.700 0.301 0.000 0.752 61 E HN 0.248 nan 8.360 nan 0.000 0.466 62 D N 0.816 121.454 120.400 0.397 0.000 2.117 62 D HA -0.169 4.468 4.640 -0.005 0.000 0.198 62 D C 1.472 178.028 176.300 0.428 0.000 0.982 62 D CA 1.024 55.256 54.000 0.386 0.000 0.828 62 D CB -0.679 40.279 40.800 0.264 0.000 0.967 62 D HN 0.440 nan 8.370 nan 0.000 0.464 63 W N 0.418 121.839 121.300 0.201 0.000 2.335 63 W HA -0.242 4.416 4.660 -0.003 0.000 0.311 63 W C 1.584 178.188 176.519 0.141 0.000 1.213 63 W CA 0.768 58.176 57.345 0.106 0.000 1.274 63 W CB -0.584 28.859 29.460 -0.028 0.000 1.148 63 W HN 0.047 nan 8.180 nan 0.000 0.498 64 W N -0.486 120.784 121.300 -0.050 0.000 2.402 64 W HA -0.095 4.562 4.660 -0.005 0.000 0.286 64 W C 2.215 178.707 176.519 -0.045 0.000 1.221 64 W CA 1.283 58.519 57.345 -0.180 0.000 1.257 64 W CB -1.312 28.074 29.460 -0.124 0.000 1.120 64 W HN -0.112 nan 8.180 nan 0.000 0.551 65 W N 0.147 121.599 121.300 0.253 0.000 2.388 65 W HA -0.137 4.519 4.660 -0.006 0.000 0.294 65 W C 2.412 178.979 176.519 0.081 0.000 1.212 65 W CA 1.469 58.896 57.345 0.137 0.000 1.271 65 W CB -0.627 28.871 29.460 0.064 0.000 1.126 65 W HN -0.092 nan 8.180 nan 0.000 0.535 66 E N 0.224 120.615 120.200 0.318 0.000 2.077 66 E HA -0.275 4.072 4.350 -0.005 0.000 0.193 66 E C 2.008 178.733 176.600 0.209 0.000 0.989 66 E CA 1.504 58.061 56.400 0.261 0.000 0.800 66 E CB -0.486 29.416 29.700 0.336 0.000 0.746 66 E HN 0.274 nan 8.360 nan 0.000 0.452 67 F N 1.298 121.169 119.950 -0.133 0.000 2.069 67 F HA -0.159 4.366 4.527 -0.004 0.000 0.298 67 F C 2.052 177.882 175.800 0.049 0.000 1.113 67 F CA 1.827 59.718 58.000 -0.182 0.000 1.214 67 F CB -0.744 37.907 39.000 -0.581 0.000 0.978 67 F HN 0.079 nan 8.300 nan 0.000 0.474 68 A N 0.734 123.506 122.820 -0.080 0.000 1.883 68 A HA -0.243 4.075 4.320 -0.005 0.000 0.217 68 A C 2.400 180.023 177.584 0.065 0.000 1.186 68 A CA 1.985 54.006 52.037 -0.027 0.000 0.624 68 A CB -1.020 18.128 19.000 0.247 0.000 0.822 68 A HN 0.525 nan 8.150 nan 0.000 0.444 69 R N -2.222 118.327 120.500 0.082 0.000 2.073 69 R HA -0.192 4.145 4.340 -0.005 0.000 0.234 69 R C 2.091 178.326 176.300 -0.107 0.000 1.134 69 R CA 1.946 58.058 56.100 0.021 0.000 0.952 69 R CB -0.519 29.800 30.300 0.032 0.000 0.850 69 R HN 0.624 nan 8.270 nan 0.000 0.433 70 Y N -0.485 119.595 120.300 -0.367 0.000 2.181 70 Y HA -0.188 4.360 4.550 -0.004 0.000 0.288 70 Y C 1.229 176.662 175.900 -0.778 0.000 1.146 70 Y CA 1.743 59.421 58.100 -0.703 0.000 1.164 70 Y CB -0.022 37.593 38.460 -1.409 0.000 0.982 70 Y HN 0.036 nan 8.280 nan 0.000 0.515 71 F N -0.983 118.729 119.950 -0.397 0.000 2.727 71 F HA 0.197 4.720 4.527 -0.005 0.000 0.302 71 F C 1.309 176.963 175.800 -0.244 0.000 1.097 71 F CA 0.229 58.013 58.000 -0.359 0.000 1.330 71 F CB -0.298 38.463 39.000 -0.400 0.000 1.084 71 F HN -0.227 nan 8.300 nan 0.000 0.578 72 S N 0.355 116.014 115.700 -0.070 0.000 2.509 72 S HA 0.345 4.812 4.470 -0.005 0.000 0.287 72 S C 1.328 175.886 174.600 -0.071 0.000 1.248 72 S CA 0.676 58.855 58.200 -0.035 0.000 1.089 72 S CB -0.230 62.969 63.200 -0.002 0.000 0.900 72 S HN 0.797 nan 8.310 nan 0.000 0.496 73 G N 4.296 113.085 108.800 -0.018 0.000 2.168 73 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.263 73 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.263 73 G C 0.160 175.022 174.900 -0.065 0.000 0.977 73 G CA 0.555 45.634 45.100 -0.035 0.000 0.659 73 G HN 0.823 nan 8.290 nan 0.000 0.533 74 R N 0.962 121.420 120.500 -0.071 0.000 2.254 74 R HA 0.396 4.733 4.340 -0.005 0.000 0.318 74 R C 0.394 176.690 176.300 -0.007 0.000 1.031 74 R CA -0.511 55.530 56.100 -0.097 0.000 0.905 74 R CB 0.452 30.629 30.300 -0.205 0.000 1.050 74 R HN 0.434 nan 8.270 nan 0.000 0.456 75 E N 3.426 123.616 120.200 -0.017 0.000 2.376 75 E HA 0.056 4.403 4.350 -0.005 0.000 0.266 75 E C -1.199 175.439 176.600 0.062 0.000 1.009 75 E CA -0.090 56.321 56.400 0.019 0.000 0.902 75 E CB 0.910 30.612 29.700 0.003 0.000 0.972 75 E HN 0.263 nan 8.360 nan 0.000 0.439 76 V N 5.850 125.822 119.914 0.097 0.000 2.376 76 V HA 0.083 4.200 4.120 -0.005 0.000 0.287 76 V C 0.054 176.219 176.094 0.117 0.000 1.015 76 V CA -0.641 61.747 62.300 0.148 0.000 0.834 76 V CB 1.477 33.417 31.823 0.196 0.000 1.001 76 V HN 0.752 nan 8.190 nan 0.000 0.428 77 D N 1.921 122.390 120.400 0.114 0.000 2.201 77 D HA 0.039 4.676 4.640 -0.005 0.000 0.209 77 D C 1.052 177.431 176.300 0.132 0.000 0.961 77 D CA 1.085 55.147 54.000 0.103 0.000 0.861 77 D CB 0.597 41.448 40.800 0.084 0.000 0.997 77 D HN 0.561 nan 8.370 nan 0.000 0.486 78 S N -0.390 115.410 115.700 0.167 0.000 2.594 78 S HA 0.350 4.817 4.470 -0.005 0.000 0.296 78 S C 0.916 175.680 174.600 0.273 0.000 1.124 78 S CA -0.713 57.618 58.200 0.218 0.000 1.011 78 S CB 0.893 64.241 63.200 0.247 0.000 1.016 78 S HN -0.016 nan 8.310 nan 0.000 0.485 79 I N 2.985 123.732 120.570 0.296 0.000 2.286 79 I HA -0.061 4.106 4.170 -0.005 0.000 0.248 79 I C 1.978 178.401 176.117 0.510 0.000 1.115 79 I CA 1.117 62.645 61.300 0.380 0.000 1.392 79 I CB -0.187 37.984 38.000 0.285 0.000 1.065 79 I HN 0.821 nan 8.210 nan 0.000 0.418 80 W N 2.437 123.876 121.300 0.232 0.000 2.355 80 W HA -0.221 4.436 4.660 -0.005 0.000 0.309 80 W C 2.558 179.222 176.519 0.242 0.000 1.206 80 W CA 1.582 59.054 57.345 0.212 0.000 1.284 80 W CB -0.255 29.282 29.460 0.129 0.000 1.145 80 W HN -0.085 nan 8.180 nan 0.000 0.502 81 K N 0.128 120.552 120.400 0.041 0.000 2.026 81 K HA -0.188 4.129 4.320 -0.005 0.000 0.208 81 K C 2.207 178.826 176.600 0.032 0.000 1.048 81 K CA 1.914 58.126 56.287 -0.125 0.000 0.929 81 K CB -0.577 31.922 32.500 -0.002 0.000 0.713 81 K HN 0.117 nan 8.250 nan 0.000 0.439 82 A N 0.257 123.202 122.820 0.207 0.000 1.908 82 A HA -0.190 4.127 4.320 -0.005 0.000 0.218 82 A C 1.960 179.687 177.584 0.239 0.000 1.181 82 A CA 1.487 53.693 52.037 0.281 0.000 0.627 82 A CB -0.919 18.377 19.000 0.493 0.000 0.818 82 A HN 0.459 nan 8.150 nan 0.000 0.445 83 Y N 0.063 120.537 120.300 0.290 0.000 2.293 83 Y HA -0.023 4.525 4.550 -0.005 0.000 0.291 83 Y C 2.725 178.673 175.900 0.081 0.000 1.137 83 Y CA 0.898 59.163 58.100 0.276 0.000 1.202 83 Y CB -0.658 37.980 38.460 0.296 0.000 0.990 83 Y HN 0.345 nan 8.280 nan 0.000 0.537 84 G N -0.403 108.435 108.800 0.062 0.000 2.432 84 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.219 84 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.219 84 G C 1.449 176.326 174.900 -0.037 0.000 1.135 84 G CA 1.062 46.119 45.100 -0.072 0.000 0.767 84 G HN 0.403 nan 8.290 nan 0.000 0.550 85 E N -0.746 119.454 120.200 0.000 0.000 2.076 85 E HA 0.015 4.362 4.350 -0.005 0.000 0.190 85 E C 2.035 178.639 176.600 0.006 0.000 0.979 85 E CA 0.429 56.843 56.400 0.024 0.000 0.807 85 E CB -0.165 29.584 29.700 0.082 0.000 0.761 85 E HN 0.375 nan 8.360 nan 0.000 0.454 86 F N 1.587 121.345 119.950 -0.319 0.000 2.060 86 F HA -0.088 4.437 4.527 -0.004 0.000 0.295 86 F C 1.805 177.424 175.800 -0.301 0.000 1.120 86 F CA 1.280 58.885 58.000 -0.658 0.000 1.205 86 F CB -0.524 37.796 39.000 -1.133 0.000 0.986 86 F HN -0.093 nan 8.300 nan 0.000 0.470 87 L N 0.353 121.382 121.223 -0.323 0.000 2.017 87 L HA -0.153 4.184 4.340 -0.005 0.000 0.208 87 L C -0.375 176.344 176.870 -0.252 0.000 1.073 87 L CA 1.410 56.025 54.840 -0.375 0.000 0.745 87 L CB -2.295 39.657 42.059 -0.178 0.000 0.894 87 L HN 0.115 nan 8.230 nan 0.000 0.432 88 P HA -0.159 nan 4.420 nan 0.000 0.220 88 P C 1.042 178.288 177.300 -0.091 0.000 1.148 88 P CA 1.430 64.468 63.100 -0.104 0.000 0.803 88 P CB 0.020 31.682 31.700 -0.064 0.000 0.782 89 K N -0.678 119.670 120.400 -0.087 0.000 2.374 89 K HA 0.118 4.435 4.320 -0.005 0.000 0.196 89 K C 0.741 177.309 176.600 -0.053 0.000 1.023 89 K CA -0.033 56.227 56.287 -0.044 0.000 1.103 89 K CB 0.109 32.614 32.500 0.009 0.000 0.848 89 K HN 0.164 nan 8.250 nan 0.000 0.528 90 S N 0.225 115.836 115.700 -0.149 0.000 2.579 90 S HA 0.013 4.480 4.470 -0.005 0.000 0.275 90 S C 1.144 175.706 174.600 -0.063 0.000 1.345 90 S CA -0.626 57.491 58.200 -0.138 0.000 1.031 90 S CB 1.726 64.718 63.200 -0.348 0.000 0.892 90 S HN -0.069 nan 8.310 nan 0.000 0.529 91 K N 1.798 122.207 120.400 0.014 0.000 2.021 91 K HA 0.111 4.428 4.320 -0.005 0.000 0.205 91 K C 1.540 178.131 176.600 -0.015 0.000 1.047 91 K CA 1.320 57.617 56.287 0.016 0.000 0.943 91 K CB -0.911 31.627 32.500 0.064 0.000 0.725 91 K HN 0.787 nan 8.250 nan 0.000 0.439 92 N N 0.342 119.059 118.700 0.028 0.000 2.280 92 N HA 0.067 4.804 4.740 -0.005 0.000 0.192 92 N C 0.081 175.394 175.510 -0.327 0.000 1.109 92 N CA 0.268 53.308 53.050 -0.016 0.000 0.855 92 N CB 0.463 39.082 38.487 0.220 0.000 0.974 92 N HN 0.143 nan 8.380 nan 0.000 0.482 93 N N 0.557 118.971 118.700 -0.476 0.000 2.646 93 N HA 0.092 4.829 4.740 -0.005 0.000 0.296 93 N C -0.871 174.352 175.510 -0.480 0.000 1.886 93 N CA -0.088 52.511 53.050 -0.752 0.000 0.855 93 N CB 0.261 37.789 38.487 -1.597 0.000 1.336 93 N HN -0.066 nan 8.380 nan 0.000 0.496 94 R N 1.103 121.412 120.500 -0.317 0.000 4.048 94 R HA 0.317 4.654 4.340 -0.005 0.000 0.290 94 R C -0.608 175.577 176.300 -0.192 0.000 1.519 94 R CA -0.140 55.825 56.100 -0.225 0.000 1.446 94 R CB 0.020 30.225 30.300 -0.158 0.000 1.455 94 R HN 0.197 nan 8.270 nan 0.000 0.706 95 R N 1.192 121.554 120.500 -0.229 0.000 2.566 95 R HA 0.186 4.523 4.340 -0.005 0.000 0.271 95 R C -0.490 175.693 176.300 -0.193 0.000 1.071 95 R CA -0.595 55.394 56.100 -0.184 0.000 0.915 95 R CB 0.859 31.046 30.300 -0.188 0.000 1.228 95 R HN 0.375 nan 8.270 nan 0.000 0.449 96 L N 5.115 126.267 121.223 -0.119 0.000 3.678 96 L HA -0.276 4.061 4.340 -0.005 0.000 0.425 96 L C 0.744 177.560 176.870 -0.089 0.000 1.240 96 L CA 0.216 55.007 54.840 -0.082 0.000 0.876 96 L CB -1.218 40.804 42.059 -0.062 0.000 1.766 96 L HN 0.765 nan 8.230 nan 0.000 0.917 97 I N -0.266 120.255 120.570 -0.082 0.000 2.252 97 I HA -0.250 3.917 4.170 -0.005 0.000 0.245 97 I C 2.354 178.472 176.117 0.002 0.000 1.102 97 I CA 1.845 63.108 61.300 -0.062 0.000 1.385 97 I CB -0.062 37.897 38.000 -0.068 0.000 1.064 97 I HN 0.518 nan 8.210 nan 0.000 0.414 98 E N 1.482 121.693 120.200 0.017 0.000 2.070 98 E HA -0.306 4.041 4.350 -0.005 0.000 0.197 98 E C 2.243 178.888 176.600 0.074 0.000 1.004 98 E CA 1.770 58.203 56.400 0.055 0.000 0.805 98 E CB -0.085 29.642 29.700 0.044 0.000 0.744 98 E HN 0.488 nan 8.360 nan 0.000 0.451 99 A N 0.784 123.639 122.820 0.059 0.000 1.898 99 A HA -0.188 4.129 4.320 -0.005 0.000 0.216 99 A C 2.045 179.691 177.584 0.103 0.000 1.181 99 A CA 1.726 53.812 52.037 0.081 0.000 0.620 99 A CB -0.350 18.709 19.000 0.097 0.000 0.819 99 A HN 0.178 nan 8.150 nan 0.000 0.442 100 K N -0.312 120.132 120.400 0.073 0.000 2.057 100 K HA 0.006 4.323 4.320 -0.005 0.000 0.206 100 K C 1.820 178.478 176.600 0.097 0.000 1.050 100 K CA 1.307 57.627 56.287 0.054 0.000 0.935 100 K CB -0.367 32.083 32.500 -0.083 0.000 0.715 100 K HN 0.448 nan 8.250 nan 0.000 0.439 101 L N 0.955 122.264 121.223 0.144 0.000 2.083 101 L HA -0.214 4.123 4.340 -0.005 0.000 0.209 101 L C 2.110 179.179 176.870 0.332 0.000 1.083 101 L CA 0.989 56.006 54.840 0.294 0.000 0.752 101 L CB -0.479 41.765 42.059 0.309 0.000 0.899 101 L HN 0.235 nan 8.230 nan 0.000 0.433 102 N N 0.283 119.097 118.700 0.192 0.000 2.166 102 N HA -0.154 4.583 4.740 -0.005 0.000 0.186 102 N C 1.912 177.432 175.510 0.017 0.000 1.019 102 N CA 1.177 54.276 53.050 0.081 0.000 0.856 102 N CB 0.030 38.552 38.487 0.058 0.000 0.993 102 N HN 0.147 nan 8.380 nan 0.000 0.426 103 R N -0.207 120.322 120.500 0.048 0.000 2.092 103 R HA 0.028 4.366 4.340 -0.005 0.000 0.231 103 R C 2.041 178.343 176.300 0.004 0.000 1.119 103 R CA 0.983 57.096 56.100 0.021 0.000 0.970 103 R CB -0.229 30.106 30.300 0.059 0.000 0.864 103 R HN 0.313 nan 8.270 nan 0.000 0.440 104 I N 0.092 120.685 120.570 0.039 0.000 2.252 104 I HA -0.242 3.925 4.170 -0.005 0.000 0.245 104 I C 2.700 178.831 176.117 0.022 0.000 1.102 104 I CA 0.956 62.282 61.300 0.043 0.000 1.385 104 I CB -0.235 37.812 38.000 0.078 0.000 1.064 104 I HN 0.139 nan 8.210 nan 0.000 0.414 105 R N 1.495 121.925 120.500 -0.117 0.000 2.096 105 R HA -0.228 4.109 4.340 -0.005 0.000 0.240 105 R C 2.245 178.405 176.300 -0.233 0.000 1.139 105 R CA 1.796 57.614 56.100 -0.471 0.000 0.952 105 R CB -0.035 29.753 30.300 -0.853 0.000 0.854 105 R HN 0.290 nan 8.270 nan 0.000 0.436 106 K N -0.508 119.808 120.400 -0.141 0.000 2.025 106 K HA -0.101 4.217 4.320 -0.005 0.000 0.207 106 K C 2.004 178.586 176.600 -0.029 0.000 1.049 106 K CA 1.401 57.635 56.287 -0.088 0.000 0.933 106 K CB -0.246 32.209 32.500 -0.076 0.000 0.714 106 K HN 0.061 nan 8.250 nan 0.000 0.438 107 V N 1.645 121.556 119.914 -0.006 0.000 2.548 107 V HA -0.185 3.932 4.120 -0.005 0.000 0.249 107 V C 2.135 178.303 176.094 0.123 0.000 1.055 107 V CA 1.574 63.914 62.300 0.066 0.000 1.065 107 V CB -0.051 31.797 31.823 0.042 0.000 0.681 107 V HN 0.326 nan 8.190 nan 0.000 0.462 108 E N -0.083 120.158 120.200 0.068 0.000 2.097 108 E HA -0.216 4.131 4.350 -0.005 0.000 0.196 108 E C 2.103 178.741 176.600 0.064 0.000 1.000 108 E CA 1.520 57.966 56.400 0.077 0.000 0.804 108 E CB -0.536 29.219 29.700 0.092 0.000 0.740 108 E HN 0.680 nan 8.360 nan 0.000 0.454 109 G N 0.496 109.323 108.800 0.045 0.000 2.440 109 G HA2 -0.301 3.656 3.960 -0.005 0.000 0.218 109 G HA3 -0.301 3.656 3.960 -0.005 0.000 0.218 109 G C 1.341 176.300 174.900 0.098 0.000 1.154 109 G CA 0.786 45.915 45.100 0.047 0.000 0.767 109 G HN 0.393 nan 8.290 nan 0.000 0.552 110 F N 1.251 121.187 119.950 -0.023 0.000 2.113 110 F HA 0.102 4.626 4.527 -0.004 0.000 0.297 110 F C 2.386 178.189 175.800 0.005 0.000 1.103 110 F CA 1.054 59.045 58.000 -0.015 0.000 1.248 110 F CB -0.253 38.720 39.000 -0.044 0.000 0.999 110 F HN 0.041 nan 8.300 nan 0.000 0.475 111 L N -0.479 120.681 121.223 -0.106 0.000 2.141 111 L HA -0.188 4.149 4.340 -0.005 0.000 0.209 111 L C 2.448 179.242 176.870 -0.127 0.000 1.094 111 L CA 1.259 55.982 54.840 -0.195 0.000 0.763 111 L CB -0.971 41.080 42.059 -0.013 0.000 0.908 111 L HN 0.084 nan 8.230 nan 0.000 0.437 112 S N -0.627 115.043 115.700 -0.050 0.000 2.442 112 S HA -0.150 4.317 4.470 -0.005 0.000 0.236 112 S C 2.011 176.590 174.600 -0.034 0.000 1.007 112 S CA 1.676 59.867 58.200 -0.015 0.000 0.965 112 S CB -0.360 62.850 63.200 0.017 0.000 0.773 112 S HN 0.653 nan 8.310 nan 0.000 0.504 113 T N -0.093 114.414 114.554 -0.078 0.000 3.085 113 T HA 0.191 4.538 4.350 -0.005 0.000 0.263 113 T C 0.423 175.078 174.700 -0.075 0.000 1.127 113 T CA 0.246 62.305 62.100 -0.069 0.000 1.103 113 T CB -0.400 68.425 68.868 -0.071 0.000 0.921 113 T HN 0.185 nan 8.240 nan 0.000 0.510 114 L N 2.780 123.944 121.223 -0.097 0.000 2.307 114 L HA 0.495 4.832 4.340 -0.005 0.000 0.284 114 L C 0.787 177.662 176.870 0.008 0.000 1.023 114 L CA -1.042 53.763 54.840 -0.058 0.000 0.810 114 L CB 1.731 43.730 42.059 -0.099 0.000 1.231 114 L HN 0.228 nan 8.230 nan 0.000 0.423 115 T N -1.037 113.537 114.554 0.034 0.000 2.862 115 T HA 0.217 4.565 4.350 -0.005 0.000 0.276 115 T C 0.921 175.688 174.700 0.112 0.000 0.974 115 T CA -0.728 61.409 62.100 0.061 0.000 0.966 115 T CB 1.266 70.164 68.868 0.049 0.000 1.072 115 T HN 0.411 nan 8.240 nan 0.000 0.538 116 L N 0.171 121.476 121.223 0.137 0.000 2.127 116 L HA 0.087 4.424 4.340 -0.005 0.000 0.211 116 L C 2.446 179.450 176.870 0.224 0.000 1.089 116 L CA 1.879 56.853 54.840 0.223 0.000 0.757 116 L CB -1.044 41.147 42.059 0.221 0.000 0.899 116 L HN 0.757 nan 8.230 nan 0.000 0.434 117 K N -0.442 120.029 120.400 0.118 0.000 2.103 117 K HA -0.100 4.217 4.320 -0.005 0.000 0.204 117 K C 1.775 178.392 176.600 0.029 0.000 1.052 117 K CA 1.211 57.526 56.287 0.046 0.000 0.945 117 K CB -0.211 32.300 32.500 0.019 0.000 0.722 117 K HN 0.344 nan 8.250 nan 0.000 0.443 118 D N 0.289 120.721 120.400 0.053 0.000 2.144 118 D HA -0.152 4.485 4.640 -0.005 0.000 0.199 118 D C 1.844 178.229 176.300 0.141 0.000 0.984 118 D CA 1.013 55.033 54.000 0.032 0.000 0.834 118 D CB -0.025 40.793 40.800 0.030 0.000 0.955 118 D HN 0.184 nan 8.370 nan 0.000 0.465 119 L N 0.777 122.166 121.223 0.277 0.000 2.017 119 L HA -0.159 4.178 4.340 -0.005 0.000 0.208 119 L C 2.538 179.712 176.870 0.507 0.000 1.073 119 L CA 1.149 56.294 54.840 0.509 0.000 0.745 119 L CB -0.424 41.959 42.059 0.540 0.000 0.894 119 L HN 0.014 nan 8.230 nan 0.000 0.432 120 E N 0.247 120.536 120.200 0.150 0.000 2.130 120 E HA -0.219 4.128 4.350 -0.005 0.000 0.196 120 E C 2.134 178.709 176.600 -0.040 0.000 0.998 120 E CA 1.230 57.423 56.400 -0.344 0.000 0.806 120 E CB -0.147 29.069 29.700 -0.808 0.000 0.738 120 E HN 0.497 nan 8.360 nan 0.000 0.459 121 G N -0.593 108.204 108.800 -0.006 0.000 2.408 121 G HA2 -0.247 3.711 3.960 -0.005 0.000 0.217 121 G HA3 -0.247 3.711 3.960 -0.005 0.000 0.217 121 G C 1.040 175.957 174.900 0.029 0.000 1.150 121 G CA 0.686 45.760 45.100 -0.044 0.000 0.776 121 G HN 0.274 nan 8.290 nan 0.000 0.542 122 Y N -0.855 119.577 120.300 0.219 0.000 2.293 122 Y HA -0.026 4.521 4.550 -0.005 0.000 0.291 122 Y C 2.423 178.622 175.900 0.499 0.000 1.137 122 Y CA 0.383 58.641 58.100 0.264 0.000 1.202 122 Y CB -0.455 38.082 38.460 0.127 0.000 0.990 122 Y HN 0.286 nan 8.280 nan 0.000 0.537 123 Y N 1.131 121.784 120.300 0.590 0.000 2.224 123 Y HA -0.186 4.361 4.550 -0.005 0.000 0.289 123 Y C 1.853 177.850 175.900 0.161 0.000 1.146 123 Y CA 1.410 59.734 58.100 0.373 0.000 1.182 123 Y CB -0.344 38.193 38.460 0.128 0.000 0.983 123 Y HN 0.023 nan 8.280 nan 0.000 0.524 124 K N -0.203 120.225 120.400 0.045 0.000 2.366 124 K HA 0.005 4.322 4.320 -0.005 0.000 0.198 124 K C -0.095 176.494 176.600 -0.017 0.000 1.044 124 K CA 0.816 57.044 56.287 -0.100 0.000 0.973 124 K CB 0.028 32.472 32.500 -0.093 0.000 0.767 124 K HN 0.290 nan 8.250 nan 0.000 0.475 125 N N 0.634 119.391 118.700 0.095 0.000 2.765 125 N HA 0.153 4.890 4.740 -0.005 0.000 0.277 125 N C 0.102 175.755 175.510 0.239 0.000 1.750 125 N CA -0.019 53.105 53.050 0.124 0.000 0.827 125 N CB 0.975 39.514 38.487 0.085 0.000 1.200 125 N HN 0.035 nan 8.380 nan 0.000 0.494 126 M N -0.001 119.741 119.600 0.237 0.000 2.374 126 M HA -0.158 4.319 4.480 -0.005 0.000 0.264 126 M C 2.011 178.470 176.300 0.265 0.000 1.067 126 M CA 1.272 56.748 55.300 0.294 0.000 1.103 126 M CB -0.080 32.706 32.600 0.309 0.000 1.402 126 M HN 0.149 nan 8.290 nan 0.000 0.444 127 K N -0.672 119.881 120.400 0.255 0.000 2.211 127 K HA 0.002 4.319 4.320 -0.005 0.000 0.203 127 K C 1.707 178.498 176.600 0.317 0.000 1.050 127 K CA 0.893 57.401 56.287 0.367 0.000 0.945 127 K CB -0.936 31.768 32.500 0.341 0.000 0.732 127 K HN 0.420 nan 8.250 nan 0.000 0.451 128 M N 0.305 120.062 119.600 0.261 0.000 2.175 128 M HA 0.090 4.567 4.480 -0.005 0.000 0.264 128 M C 2.269 178.742 176.300 0.288 0.000 1.063 128 M CA 1.222 56.680 55.300 0.263 0.000 1.119 128 M CB -1.114 31.654 32.600 0.281 0.000 1.377 128 M HN 0.261 nan 8.290 nan 0.000 0.415 129 L N -0.301 121.077 121.223 0.259 0.000 2.056 129 L HA -0.150 4.187 4.340 -0.005 0.000 0.207 129 L C 2.208 179.050 176.870 -0.047 0.000 1.078 129 L CA 1.787 56.544 54.840 -0.137 0.000 0.749 129 L CB -1.009 40.851 42.059 -0.331 0.000 0.901 129 L HN 0.404 nan 8.230 nan 0.000 0.433 130 W N 1.105 122.343 121.300 -0.104 0.000 2.315 130 W HA -0.275 4.382 4.660 -0.005 0.000 0.323 130 W C 2.501 178.959 176.519 -0.103 0.000 1.233 130 W CA 2.443 59.733 57.345 -0.092 0.000 1.267 130 W CB -0.537 28.902 29.460 -0.034 0.000 1.160 130 W HN 0.095 nan 8.180 nan 0.000 0.474 131 K N -0.105 120.218 120.400 -0.129 0.000 2.002 131 K HA -0.134 4.183 4.320 -0.005 0.000 0.209 131 K C 2.378 178.844 176.600 -0.223 0.000 1.048 131 K CA 1.976 58.087 56.287 -0.293 0.000 0.930 131 K CB -0.920 31.464 32.500 -0.192 0.000 0.714 131 K HN 0.138 nan 8.250 nan 0.000 0.438 132 A N 1.485 124.208 122.820 -0.163 0.000 1.884 132 A HA -0.222 4.095 4.320 -0.005 0.000 0.219 132 A C 2.171 179.489 177.584 -0.443 0.000 1.197 132 A CA 1.718 53.586 52.037 -0.281 0.000 0.637 132 A CB -0.929 17.906 19.000 -0.275 0.000 0.827 132 A HN 0.209 nan 8.150 nan 0.000 0.450 133 L N -0.912 120.077 121.223 -0.391 0.000 2.093 133 L HA -0.151 4.186 4.340 -0.005 0.000 0.208 133 L C 2.499 179.226 176.870 -0.237 0.000 1.085 133 L CA 1.089 55.725 54.840 -0.339 0.000 0.755 133 L CB -0.554 41.379 42.059 -0.210 0.000 0.904 133 L HN 0.383 nan 8.230 nan 0.000 0.435 134 I N -0.250 120.189 120.570 -0.218 0.000 2.163 134 I HA -0.360 3.807 4.170 -0.005 0.000 0.243 134 I C 2.990 178.989 176.117 -0.198 0.000 1.085 134 I CA 1.453 62.629 61.300 -0.207 0.000 1.347 134 I CB -0.423 37.401 38.000 -0.293 0.000 1.044 134 I HN 0.123 nan 8.210 nan 0.000 0.408 135 K N 1.773 122.042 120.400 -0.218 0.000 2.001 135 K HA -0.196 4.121 4.320 -0.005 0.000 0.214 135 K C 1.980 178.471 176.600 -0.181 0.000 1.050 135 K CA 2.028 58.204 56.287 -0.185 0.000 0.934 135 K CB -0.906 31.486 32.500 -0.179 0.000 0.718 135 K HN 0.655 nan 8.250 nan 0.000 0.443 136 I N -2.280 118.145 120.570 -0.242 0.000 2.500 136 I HA -0.047 4.121 4.170 -0.005 0.000 0.252 136 I C 2.133 178.154 176.117 -0.160 0.000 1.142 136 I CA 1.488 62.660 61.300 -0.215 0.000 1.451 136 I CB -0.258 37.554 38.000 -0.312 0.000 1.093 136 I HN 0.165 nan 8.210 nan 0.000 0.430 137 M N 1.490 120.993 119.600 -0.162 0.000 2.501 137 M HA 0.281 4.758 4.480 -0.005 0.000 0.261 137 M C 1.499 177.737 176.300 -0.103 0.000 1.129 137 M CA 0.959 56.188 55.300 -0.118 0.000 1.126 137 M CB -1.035 31.499 32.600 -0.110 0.000 1.359 137 M HN 0.530 nan 8.290 nan 0.000 0.471 138 G N 1.495 110.228 108.800 -0.112 0.000 2.291 138 G HA2 -0.142 3.815 3.960 -0.005 0.000 0.271 138 G HA3 -0.142 3.815 3.960 -0.005 0.000 0.271 138 G C 0.165 175.010 174.900 -0.091 0.000 1.099 138 G CA 0.418 45.460 45.100 -0.097 0.000 0.919 138 G HN 0.767 nan 8.290 nan 0.000 0.496 139 S N -1.017 114.624 115.700 -0.098 0.000 2.776 139 S HA 1.074 5.541 4.470 -0.005 0.000 0.306 139 S C 0.585 175.141 174.600 -0.073 0.000 1.114 139 S CA 0.736 58.887 58.200 -0.082 0.000 0.973 139 S CB 0.837 63.994 63.200 -0.071 0.000 1.250 139 S HN 1.952 nan 8.310 nan 0.000 0.549 140 R N -0.430 120.043 120.500 -0.044 0.000 2.500 140 R HA 0.728 5.065 4.340 -0.005 0.000 0.277 140 R C 1.085 177.392 176.300 0.012 0.000 1.026 140 R CA 0.519 56.605 56.100 -0.023 0.000 1.058 140 R CB -1.516 28.784 30.300 -0.001 0.000 1.078 140 R HN 1.220 nan 8.270 nan 0.000 0.509 141 E N -0.258 119.947 120.200 0.008 0.000 2.118 141 E HA -0.138 4.209 4.350 -0.005 0.000 0.195 141 E C 1.639 178.449 176.600 0.351 0.000 0.992 141 E CA 1.953 58.416 56.400 0.106 0.000 0.804 141 E CB -0.790 28.935 29.700 0.041 0.000 0.741 141 E HN 1.023 nan 8.360 nan 0.000 0.458 142 D N 0.046 120.566 120.400 0.201 0.000 2.358 142 D HA 0.364 5.002 4.640 -0.005 0.000 0.224 142 D C 0.954 177.321 176.300 0.111 0.000 1.123 142 D CA 0.621 54.722 54.000 0.168 0.000 0.833 142 D CB -0.396 40.481 40.800 0.129 0.000 0.946 142 D HN 0.437 nan 8.370 nan 0.000 0.505 143 S N -0.342 115.418 115.700 0.101 0.000 2.673 143 S HA 0.322 4.789 4.470 -0.005 0.000 0.308 143 S C 2.093 176.734 174.600 0.068 0.000 1.246 143 S CA 0.850 59.083 58.200 0.055 0.000 1.077 143 S CB 0.711 63.932 63.200 0.035 0.000 0.814 143 S HN 0.700 nan 8.310 nan 0.000 0.503 144 K N 4.196 124.622 120.400 0.042 0.000 2.020 144 K HA -0.130 4.187 4.320 -0.005 0.000 0.212 144 K C 2.218 178.869 176.600 0.085 0.000 1.050 144 K CA 2.622 58.938 56.287 0.048 0.000 0.929 144 K CB -1.970 30.541 32.500 0.019 0.000 0.714 144 K HN 0.838 nan 8.250 nan 0.000 0.443 145 T N 1.005 115.599 114.554 0.066 0.000 2.746 145 T HA -0.046 4.301 4.350 -0.005 0.000 0.267 145 T C 1.970 176.762 174.700 0.153 0.000 1.039 145 T CA 1.248 63.425 62.100 0.129 0.000 1.142 145 T CB -0.183 68.715 68.868 0.050 0.000 0.866 145 T HN 0.330 nan 8.240 nan 0.000 0.444 146 I N 1.975 122.604 120.570 0.099 0.000 2.179 146 I HA -0.107 4.060 4.170 -0.005 0.000 0.242 146 I C 2.847 179.028 176.117 0.106 0.000 1.088 146 I CA 1.157 62.524 61.300 0.111 0.000 1.357 146 I CB -1.678 36.408 38.000 0.143 0.000 1.051 146 I HN 0.213 nan 8.210 nan 0.000 0.409 147 V N -1.161 118.802 119.914 0.080 0.000 2.427 147 V HA -0.236 3.881 4.120 -0.005 0.000 0.248 147 V C 2.454 178.495 176.094 -0.087 0.000 1.051 147 V CA 1.365 63.619 62.300 -0.076 0.000 1.048 147 V CB -1.449 30.299 31.823 -0.125 0.000 0.666 147 V HN 0.259 nan 8.190 nan 0.000 0.456 148 F N 2.366 122.238 119.950 -0.130 0.000 2.293 148 F HA -0.043 4.482 4.527 -0.004 0.000 0.300 148 F C 2.231 177.961 175.800 -0.118 0.000 1.086 148 F CA 1.996 59.902 58.000 -0.156 0.000 1.375 148 F CB -0.579 38.369 39.000 -0.087 0.000 1.045 148 F HN 0.156 nan 8.300 nan 0.000 0.516 149 T N -0.139 114.379 114.554 -0.060 0.000 2.777 149 T HA -0.144 4.204 4.350 -0.005 0.000 0.266 149 T C 2.199 176.826 174.700 -0.121 0.000 1.040 149 T CA 1.579 63.621 62.100 -0.096 0.000 1.141 149 T CB -0.581 68.299 68.868 0.020 0.000 0.868 149 T HN 0.124 nan 8.240 nan 0.000 0.444 150 V N 1.490 121.342 119.914 -0.103 0.000 2.343 150 V HA -0.159 3.958 4.120 -0.005 0.000 0.247 150 V C 2.508 178.570 176.094 -0.053 0.000 1.051 150 V CA 1.574 63.860 62.300 -0.023 0.000 1.036 150 V CB -0.521 31.262 31.823 -0.067 0.000 0.654 150 V HN 0.436 nan 8.190 nan 0.000 0.451 151 K N -0.445 119.729 120.400 -0.378 0.000 2.009 151 K HA -0.218 4.099 4.320 -0.005 0.000 0.210 151 K C 2.249 178.514 176.600 -0.558 0.000 1.049 151 K CA 1.791 57.701 56.287 -0.628 0.000 0.929 151 K CB -0.158 31.853 32.500 -0.815 0.000 0.714 151 K HN 0.224 nan 8.250 nan 0.000 0.440 152 M N 0.033 119.190 119.600 -0.738 0.000 2.159 152 M HA -0.126 4.351 4.480 -0.005 0.000 0.263 152 M C 2.139 178.292 176.300 -0.245 0.000 1.063 152 M CA 1.229 56.124 55.300 -0.675 0.000 1.110 152 M CB -1.078 31.037 32.600 -0.808 0.000 1.374 152 M HN 0.184 nan 8.290 nan 0.000 0.411 153 F N 1.427 121.238 119.950 -0.231 0.000 2.091 153 F HA -0.143 4.382 4.527 -0.004 0.000 0.299 153 F C 2.211 177.990 175.800 -0.035 0.000 1.103 153 F CA 1.900 59.836 58.000 -0.108 0.000 1.228 153 F CB -0.903 38.076 39.000 -0.036 0.000 0.984 153 F HN 0.187 nan 8.300 nan 0.000 0.477 154 G N -0.675 108.145 108.800 0.034 0.000 2.440 154 G HA2 -0.312 3.645 3.960 -0.005 0.000 0.218 154 G HA3 -0.312 3.645 3.960 -0.005 0.000 0.218 154 G C 1.518 176.448 174.900 0.049 0.000 1.154 154 G CA 1.107 46.246 45.100 0.065 0.000 0.767 154 G HN 0.399 nan 8.290 nan 0.000 0.552 155 Y N 1.309 121.592 120.300 -0.029 0.000 2.070 155 Y HA -0.042 4.506 4.550 -0.004 0.000 0.280 155 Y C 3.228 178.989 175.900 -0.233 0.000 1.148 155 Y CA 0.349 58.448 58.100 -0.002 0.000 1.125 155 Y CB -1.279 37.171 38.460 -0.016 0.000 0.975 155 Y HN 0.274 nan 8.280 nan 0.000 0.492 156 A N -0.401 122.322 122.820 -0.160 0.000 1.892 156 A HA -0.220 4.097 4.320 -0.005 0.000 0.218 156 A C 2.530 179.871 177.584 -0.405 0.000 1.188 156 A CA 2.405 54.267 52.037 -0.292 0.000 0.631 156 A CB -1.071 17.590 19.000 -0.566 0.000 0.822 156 A HN 0.447 nan 8.150 nan 0.000 0.447 157 S N -0.976 114.304 115.700 -0.700 0.000 2.368 157 S HA -0.149 4.318 4.470 -0.005 0.000 0.224 157 S C 2.044 176.190 174.600 -0.756 0.000 1.029 157 S CA 1.212 58.848 58.200 -0.941 0.000 0.988 157 S CB -0.351 61.927 63.200 -1.536 0.000 0.838 157 S HN 0.646 nan 8.310 nan 0.000 0.462 158 R N 0.840 121.010 120.500 -0.550 0.000 2.091 158 R HA -0.072 4.266 4.340 -0.005 0.000 0.238 158 R C 2.083 178.290 176.300 -0.154 0.000 1.136 158 R CA 1.417 57.449 56.100 -0.114 0.000 0.959 158 R CB -0.373 30.024 30.300 0.161 0.000 0.856 158 R HN 0.396 nan 8.270 nan 0.000 0.437 159 I N 0.164 120.536 120.570 -0.330 0.000 2.193 159 I HA -0.193 3.974 4.170 -0.005 0.000 0.240 159 I C 2.553 178.131 176.117 -0.899 0.000 1.084 159 I CA 1.264 62.208 61.300 -0.594 0.000 1.365 159 I CB -0.335 37.218 38.000 -0.745 0.000 1.064 159 I HN 0.241 nan 8.210 nan 0.000 0.410 160 A N 0.446 122.746 122.820 -0.867 0.000 1.930 160 A HA -0.128 4.189 4.320 -0.005 0.000 0.217 160 A C 1.808 179.047 177.584 -0.575 0.000 1.175 160 A CA 1.573 53.120 52.037 -0.818 0.000 0.627 160 A CB -0.638 17.907 19.000 -0.759 0.000 0.815 160 A HN 0.407 nan 8.150 nan 0.000 0.443 161 F N -0.493 119.374 119.950 -0.138 0.000 2.721 161 F HA 0.230 4.754 4.527 -0.006 0.000 0.301 161 F C 1.156 176.959 175.800 0.005 0.000 1.096 161 F CA 0.073 58.060 58.000 -0.022 0.000 1.308 161 F CB -0.326 38.693 39.000 0.032 0.000 1.086 161 F HN 0.069 nan 8.300 nan 0.000 0.587 162 S N 1.042 116.785 115.700 0.071 0.000 3.631 162 S HA -0.233 4.235 4.470 -0.005 0.000 0.366 162 S C 0.010 174.700 174.600 0.150 0.000 0.993 162 S CA 0.420 58.663 58.200 0.072 0.000 1.167 162 S CB -1.476 61.758 63.200 0.058 0.000 0.909 162 S HN 0.520 nan 8.310 nan 0.000 0.478 163 R N -0.530 120.112 120.500 0.236 0.000 2.626 163 R HA 0.567 4.904 4.340 -0.005 0.000 0.274 163 R C -1.190 175.340 176.300 0.382 0.000 1.031 163 R CA -0.741 55.520 56.100 0.268 0.000 0.898 163 R CB 1.158 31.606 30.300 0.246 0.000 1.222 163 R HN 0.169 nan 8.270 nan 0.000 0.455 164 F N 3.802 123.827 119.950 0.124 0.000 2.415 164 F HA 0.574 5.097 4.527 -0.005 0.000 0.348 164 F C -0.759 175.028 175.800 -0.022 0.000 1.119 164 F CA -0.696 57.364 58.000 0.100 0.000 1.069 164 F CB 0.759 39.773 39.000 0.023 0.000 1.124 164 F HN 0.319 nan 8.300 nan 0.000 0.472 165 I N 8.263 128.344 120.570 -0.815 0.000 2.447 165 I HA 0.326 4.493 4.170 -0.005 0.000 0.287 165 I C -2.271 173.123 176.117 -1.205 0.000 1.023 165 I CA -2.195 58.549 61.300 -0.927 0.000 1.083 165 I CB 2.070 39.507 38.000 -0.939 0.000 1.245 165 I HN 0.429 nan 8.210 nan 0.000 0.434 166 P HA 0.029 nan 4.420 nan 0.000 0.269 166 P C -1.008 176.154 177.300 -0.231 0.000 1.209 166 P CA 0.046 62.875 63.100 -0.452 0.000 0.776 166 P CB 0.369 32.030 31.700 -0.065 0.000 0.876 167 Y N 1.607 121.925 120.300 0.030 0.000 2.550 167 Y HA 0.122 4.669 4.550 -0.004 0.000 0.343 167 Y C -1.353 174.515 175.900 -0.054 0.000 1.245 167 Y CA -1.496 56.533 58.100 -0.119 0.000 1.462 167 Y CB -1.338 36.924 38.460 -0.330 0.000 1.340 167 Y HN 0.318 nan 8.280 nan 0.000 0.604 168 P HA -0.003 nan 4.420 nan 0.000 0.271 168 P C 0.469 177.783 177.300 0.023 0.000 1.216 168 P CA -0.245 62.884 63.100 0.047 0.000 0.776 168 P CB 0.653 32.370 31.700 0.029 0.000 0.881 169 M N 2.887 122.513 119.600 0.042 0.000 2.202 169 M HA -0.204 4.274 4.480 -0.005 0.000 0.262 169 M C 1.130 177.430 176.300 0.001 0.000 1.063 169 M CA 2.021 57.343 55.300 0.037 0.000 1.097 169 M CB -0.837 31.793 32.600 0.050 0.000 1.382 169 M HN 0.271 nan 8.290 nan 0.000 0.413 170 E N -0.084 120.113 120.200 -0.005 0.000 2.208 170 E HA 0.086 4.433 4.350 -0.005 0.000 0.193 170 E C 0.223 176.703 176.600 -0.199 0.000 0.988 170 E CA 0.535 56.938 56.400 0.005 0.000 0.828 170 E CB -0.398 29.394 29.700 0.154 0.000 0.763 170 E HN 0.499 nan 8.360 nan 0.000 0.478 171 I N 3.839 124.158 120.570 -0.418 0.000 2.452 171 I HA 0.077 4.244 4.170 -0.005 0.000 0.287 171 I C -1.973 173.900 176.117 -0.407 0.000 1.079 171 I CA -1.994 58.822 61.300 -0.806 0.000 1.387 171 I CB 0.431 37.902 38.000 -0.882 0.000 1.404 171 I HN -0.080 nan 8.210 nan 0.000 0.522 172 P HA 0.090 nan 4.420 nan 0.000 0.272 172 P C -0.037 177.201 177.300 -0.103 0.000 1.240 172 P CA -0.326 62.718 63.100 -0.093 0.000 0.791 172 P CB 1.100 32.814 31.700 0.022 0.000 0.978 173 I N 2.146 122.704 120.570 -0.019 0.000 2.752 173 I HA 0.014 4.181 4.170 -0.005 0.000 0.287 173 I C -1.882 174.237 176.117 0.003 0.000 1.188 173 I CA -1.834 59.449 61.300 -0.029 0.000 1.427 173 I CB 0.492 38.477 38.000 -0.025 0.000 1.365 173 I HN 0.214 nan 8.210 nan 0.000 0.585 174 P HA 0.090 nan 4.420 nan 0.000 0.276 174 P C -1.199 176.148 177.300 0.079 0.000 1.264 174 P CA -0.055 63.074 63.100 0.047 0.000 0.769 174 P CB 0.389 32.124 31.700 0.060 0.000 0.840 175 E N 3.966 124.213 120.200 0.078 0.000 2.042 175 E HA 0.090 4.437 4.350 -0.005 0.000 0.260 175 E C -0.308 176.343 176.600 0.085 0.000 0.975 175 E CA -0.545 55.912 56.400 0.094 0.000 0.799 175 E CB 0.264 30.024 29.700 0.099 0.000 1.131 175 E HN 0.446 nan 8.360 nan 0.000 0.423 176 D N 1.856 122.321 120.400 0.108 0.000 2.569 176 D HA 0.117 4.754 4.640 -0.005 0.000 0.266 176 D C 1.472 177.828 176.300 0.094 0.000 1.164 176 D CA -0.378 53.684 54.000 0.102 0.000 1.071 176 D CB 0.667 41.546 40.800 0.132 0.000 1.183 176 D HN 0.268 nan 8.370 nan 0.000 0.613 177 L N -0.571 120.701 121.223 0.081 0.000 2.083 177 L HA -0.056 4.281 4.340 -0.005 0.000 0.209 177 L C 3.146 180.038 176.870 0.037 0.000 1.083 177 L CA 3.157 58.029 54.840 0.054 0.000 0.752 177 L CB -2.332 39.756 42.059 0.048 0.000 0.899 177 L HN 0.751 nan 8.230 nan 0.000 0.433 178 R N -0.011 120.518 120.500 0.047 0.000 2.091 178 R HA -0.097 4.240 4.340 -0.005 0.000 0.238 178 R C 2.093 178.316 176.300 -0.127 0.000 1.136 178 R CA 1.708 57.773 56.100 -0.058 0.000 0.959 178 R CB -1.216 29.020 30.300 -0.108 0.000 0.856 178 R HN 0.706 nan 8.270 nan 0.000 0.437 179 I N 1.208 121.738 120.570 -0.067 0.000 2.439 179 I HA -0.127 4.040 4.170 -0.005 0.000 0.251 179 I C 3.052 179.196 176.117 0.045 0.000 1.139 179 I CA 1.879 63.145 61.300 -0.057 0.000 1.438 179 I CB -1.172 36.830 38.000 0.004 0.000 1.085 179 I HN 0.569 nan 8.210 nan 0.000 0.427 180 K N 0.435 120.865 120.400 0.050 0.000 2.103 180 K HA -0.117 4.201 4.320 -0.005 0.000 0.204 180 K C 2.323 178.938 176.600 0.025 0.000 1.052 180 K CA 1.479 57.800 56.287 0.056 0.000 0.945 180 K CB -1.127 31.401 32.500 0.046 0.000 0.722 180 K HN 0.311 nan 8.250 nan 0.000 0.443 181 S N 0.306 116.007 115.700 0.001 0.000 2.351 181 S HA -0.154 4.313 4.470 -0.005 0.000 0.220 181 S C 2.108 176.701 174.600 -0.012 0.000 1.035 181 S CA 1.727 59.919 58.200 -0.014 0.000 1.031 181 S CB -0.453 62.729 63.200 -0.030 0.000 0.928 181 S HN 0.361 nan 8.310 nan 0.000 0.433 182 V N 1.517 121.421 119.914 -0.017 0.000 2.252 182 V HA -0.196 3.921 4.120 -0.005 0.000 0.249 182 V C 2.681 178.818 176.094 0.071 0.000 1.056 182 V CA 2.495 64.805 62.300 0.017 0.000 1.022 182 V CB -1.477 30.346 31.823 -0.000 0.000 0.641 182 V HN 0.608 nan 8.190 nan 0.000 0.445 183 T N 0.220 114.844 114.554 0.118 0.000 2.915 183 T HA -0.123 4.224 4.350 -0.005 0.000 0.269 183 T C 1.990 176.620 174.700 -0.117 0.000 1.071 183 T CA 1.505 63.646 62.100 0.069 0.000 1.132 183 T CB -0.289 68.697 68.868 0.196 0.000 0.878 183 T HN 0.731 nan 8.240 nan 0.000 0.479 184 S N 1.361 117.023 115.700 -0.062 0.000 2.453 184 S HA 0.019 4.487 4.470 -0.005 0.000 0.231 184 S C 2.246 176.792 174.600 -0.090 0.000 1.005 184 S CA 0.995 59.145 58.200 -0.084 0.000 0.949 184 S CB -0.576 62.597 63.200 -0.045 0.000 0.774 184 S HN 0.631 nan 8.310 nan 0.000 0.510 185 K N 1.383 121.742 120.400 -0.068 0.000 2.439 185 K HA 0.366 4.683 4.320 -0.005 0.000 0.197 185 K C 1.820 178.366 176.600 -0.089 0.000 1.041 185 K CA 1.124 57.375 56.287 -0.059 0.000 0.970 185 K CB -0.934 31.549 32.500 -0.029 0.000 0.773 185 K HN 0.615 nan 8.250 nan 0.000 0.479 186 L N -1.683 119.444 121.223 -0.160 0.000 2.467 186 L HA 0.231 4.569 4.340 -0.005 0.000 0.213 186 L C 1.246 177.906 176.870 -0.350 0.000 1.053 186 L CA 0.426 55.124 54.840 -0.238 0.000 0.847 186 L CB 1.014 42.883 42.059 -0.317 0.000 1.075 186 L HN 0.305 nan 8.230 nan 0.000 0.479 187 T N -2.507 111.783 114.554 -0.440 0.000 2.792 187 T HA 0.442 4.789 4.350 -0.005 0.000 0.303 187 T C 0.036 174.572 174.700 -0.273 0.000 1.310 187 T CA 0.448 62.293 62.100 -0.425 0.000 1.007 187 T CB 1.946 70.351 68.868 -0.772 0.000 1.335 187 T HN -0.006 nan 8.240 nan 0.000 0.504 188 Q N 0.052 119.742 119.800 -0.184 0.000 2.391 188 Q HA 0.459 4.797 4.340 -0.005 0.000 0.211 188 Q C 1.022 176.967 176.000 -0.093 0.000 0.908 188 Q CA 1.335 57.070 55.803 -0.113 0.000 0.920 188 Q CB -0.954 27.741 28.738 -0.071 0.000 1.056 188 Q HN 1.132 nan 8.270 nan 0.000 0.523 189 E N 0.699 120.835 120.200 -0.106 0.000 2.458 189 E HA 0.460 4.807 4.350 -0.005 0.000 0.264 189 E C 0.388 176.978 176.600 -0.016 0.000 1.097 189 E CA 0.166 56.544 56.400 -0.037 0.000 0.973 189 E CB -0.552 29.158 29.700 0.016 0.000 0.963 189 E HN 1.075 nan 8.360 nan 0.000 0.451 190 K N 2.992 123.416 120.400 0.040 0.000 2.416 190 K HA 0.340 4.657 4.320 -0.005 0.000 0.283 190 K C -1.614 175.071 176.600 0.142 0.000 1.037 190 K CA -0.468 55.862 56.287 0.073 0.000 0.995 190 K CB -0.168 32.377 32.500 0.075 0.000 0.938 190 K HN 0.518 nan 8.250 nan 0.000 0.475 191 P HA -0.272 nan 4.420 nan 0.000 0.217 191 P C 1.785 179.342 177.300 0.428 0.000 1.158 191 P CA 2.044 65.372 63.100 0.379 0.000 0.887 191 P CB 0.192 32.110 31.700 0.364 0.000 0.792 192 T N -1.833 112.883 114.554 0.270 0.000 2.737 192 T HA -0.249 4.098 4.350 -0.005 0.000 0.269 192 T C 1.854 176.674 174.700 0.199 0.000 1.040 192 T CA 2.620 64.851 62.100 0.219 0.000 1.142 192 T CB -0.589 68.369 68.868 0.149 0.000 0.861 192 T HN 0.151 nan 8.240 nan 0.000 0.456 193 K N 0.250 120.754 120.400 0.174 0.000 2.044 193 K HA 0.182 4.499 4.320 -0.005 0.000 0.204 193 K C 1.922 178.592 176.600 0.117 0.000 1.045 193 K CA 1.275 57.639 56.287 0.127 0.000 0.951 193 K CB -1.381 31.180 32.500 0.102 0.000 0.738 193 K HN 0.504 nan 8.250 nan 0.000 0.443 194 F N 0.104 120.027 119.950 -0.045 0.000 2.065 194 F HA -0.157 4.367 4.527 -0.005 0.000 0.298 194 F C 2.021 177.692 175.800 -0.215 0.000 1.112 194 F CA 2.063 59.946 58.000 -0.195 0.000 1.212 194 F CB -0.415 38.374 39.000 -0.352 0.000 0.975 194 F HN 0.389 nan 8.300 nan 0.000 0.476 195 W N -0.640 120.668 121.300 0.013 0.000 2.519 195 W HA -0.127 4.531 4.660 -0.004 0.000 0.266 195 W C 2.292 178.749 176.519 -0.103 0.000 1.253 195 W CA 0.680 57.966 57.345 -0.099 0.000 1.274 195 W CB -0.409 29.090 29.460 0.064 0.000 1.114 195 W HN 0.095 nan 8.180 nan 0.000 0.596 196 M N 1.878 121.558 119.600 0.134 0.000 2.175 196 M HA -0.075 4.402 4.480 -0.005 0.000 0.264 196 M C 2.280 178.576 176.300 -0.007 0.000 1.063 196 M CA 2.543 57.884 55.300 0.068 0.000 1.119 196 M CB -0.827 31.815 32.600 0.070 0.000 1.377 196 M HN -0.085 nan 8.290 nan 0.000 0.415 197 K N -0.004 120.339 120.400 -0.095 0.000 2.076 197 K HA 0.040 4.357 4.320 -0.005 0.000 0.204 197 K C 1.664 178.151 176.600 -0.190 0.000 1.051 197 K CA 1.551 57.756 56.287 -0.136 0.000 0.949 197 K CB -1.365 31.035 32.500 -0.167 0.000 0.726 197 K HN 0.448 nan 8.250 nan 0.000 0.443 198 I N 1.639 122.002 120.570 -0.345 0.000 2.194 198 I HA -0.164 4.003 4.170 -0.005 0.000 0.246 198 I C 2.708 178.795 176.117 -0.050 0.000 1.093 198 I CA 1.788 62.918 61.300 -0.284 0.000 1.355 198 I CB -1.583 36.175 38.000 -0.404 0.000 1.046 198 I HN 0.426 nan 8.210 nan 0.000 0.413 199 G N 0.004 108.817 108.800 0.022 0.000 2.404 199 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.215 199 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.215 199 G C 1.753 176.676 174.900 0.038 0.000 1.174 199 G CA 1.381 46.521 45.100 0.066 0.000 0.780 199 G HN 0.488 nan 8.290 nan 0.000 0.537 200 Q N 0.667 120.476 119.800 0.015 0.000 2.061 200 Q HA -0.128 4.209 4.340 -0.005 0.000 0.204 200 Q C 2.267 178.271 176.000 0.006 0.000 0.984 200 Q CA 2.098 57.910 55.803 0.014 0.000 0.846 200 Q CB -0.773 27.968 28.738 0.005 0.000 0.902 200 Q HN 0.725 nan 8.270 nan 0.000 0.421 201 E N 0.597 120.789 120.200 -0.013 0.000 2.106 201 E HA -0.108 4.239 4.350 -0.005 0.000 0.192 201 E C 2.409 179.009 176.600 -0.001 0.000 0.984 201 E CA 1.421 57.811 56.400 -0.016 0.000 0.806 201 E CB 0.055 29.730 29.700 -0.042 0.000 0.750 201 E HN 0.793 nan 8.360 nan 0.000 0.458 202 S N -0.926 114.779 115.700 0.009 0.000 2.496 202 S HA 0.103 4.570 4.470 -0.005 0.000 0.224 202 S C 1.712 176.333 174.600 0.036 0.000 0.996 202 S CA 0.439 58.655 58.200 0.027 0.000 0.927 202 S CB 0.422 63.650 63.200 0.046 0.000 0.774 202 S HN 0.366 nan 8.310 nan 0.000 0.524 203 G N 0.242 109.065 108.800 0.040 0.000 2.143 203 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.249 203 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.249 203 G C -0.054 174.888 174.900 0.070 0.000 0.981 203 G CA 0.107 45.235 45.100 0.047 0.000 0.665 203 G HN 0.808 nan 8.290 nan 0.000 0.528 204 V N 1.736 121.703 119.914 0.088 0.000 2.350 204 V HA 0.435 4.552 4.120 -0.005 0.000 0.285 204 V C -1.844 174.350 176.094 0.167 0.000 1.014 204 V CA -1.834 60.544 62.300 0.129 0.000 0.831 204 V CB 1.849 33.744 31.823 0.119 0.000 1.000 204 V HN 0.081 nan 8.190 nan 0.000 0.433 205 P HA 0.117 nan 4.420 nan 0.000 0.266 205 P C -2.057 175.330 177.300 0.146 0.000 1.195 205 P CA -1.026 62.186 63.100 0.186 0.000 0.768 205 P CB 0.207 32.052 31.700 0.242 0.000 0.838 206 P HA -0.154 nan 4.420 nan 0.000 0.217 206 P C 1.376 178.646 177.300 -0.050 0.000 1.148 206 P CA 1.407 64.529 63.100 0.037 0.000 0.828 206 P CB -0.190 31.527 31.700 0.029 0.000 0.783 207 L N -2.004 119.126 121.223 -0.155 0.000 2.201 207 L HA -0.158 4.179 4.340 -0.005 0.000 0.212 207 L C 2.500 179.260 176.870 -0.183 0.000 1.105 207 L CA 1.192 55.823 54.840 -0.348 0.000 0.775 207 L CB -0.840 40.710 42.059 -0.848 0.000 0.913 207 L HN 0.170 nan 8.230 nan 0.000 0.440 208 H N -0.463 118.692 119.070 0.141 0.000 2.436 208 H HA 0.025 4.578 4.556 -0.005 0.000 0.294 208 H C 2.359 177.754 175.328 0.111 0.000 1.048 208 H CA 1.026 57.204 56.048 0.216 0.000 1.353 208 H CB 0.264 30.179 29.762 0.256 0.000 1.414 208 H HN 0.329 nan 8.280 nan 0.000 0.536 209 I N 0.546 121.212 120.570 0.161 0.000 2.315 209 I HA -0.231 3.936 4.170 -0.005 0.000 0.248 209 I C 2.332 178.427 176.117 -0.036 0.000 1.117 209 I CA 1.326 62.656 61.300 0.049 0.000 1.404 209 I CB -0.182 37.824 38.000 0.009 0.000 1.071 209 I HN 0.109 nan 8.210 nan 0.000 0.419 210 D N 0.978 121.355 120.400 -0.038 0.000 2.149 210 D HA -0.208 4.429 4.640 -0.005 0.000 0.194 210 D C 2.147 178.564 176.300 0.195 0.000 1.001 210 D CA 1.826 55.850 54.000 0.041 0.000 0.849 210 D CB 0.111 40.931 40.800 0.033 0.000 0.939 210 D HN 0.153 nan 8.370 nan 0.000 0.449 211 S N -0.752 115.055 115.700 0.179 0.000 2.419 211 S HA -0.071 4.396 4.470 -0.005 0.000 0.233 211 S C 2.004 176.713 174.600 0.183 0.000 1.016 211 S CA 0.530 58.864 58.200 0.224 0.000 0.974 211 S CB -0.179 63.180 63.200 0.264 0.000 0.786 211 S HN 0.345 nan 8.310 nan 0.000 0.492 212 L N 0.482 121.780 121.223 0.125 0.000 2.131 212 L HA 0.064 4.401 4.340 -0.005 0.000 0.206 212 L C 2.077 178.981 176.870 0.057 0.000 1.087 212 L CA 0.941 55.831 54.840 0.082 0.000 0.767 212 L CB -0.479 41.616 42.059 0.060 0.000 0.917 212 L HN 0.292 nan 8.230 nan 0.000 0.441 213 I N -1.676 118.900 120.570 0.010 0.000 2.333 213 I HA -0.202 3.965 4.170 -0.005 0.000 0.246 213 I C 2.192 178.260 176.117 -0.082 0.000 1.106 213 I CA 1.312 62.551 61.300 -0.101 0.000 1.411 213 I CB -0.230 37.592 38.000 -0.297 0.000 1.082 213 I HN 0.262 nan 8.210 nan 0.000 0.420 214 W N 1.412 122.711 121.300 -0.002 0.000 2.418 214 W HA -0.043 4.614 4.660 -0.004 0.000 0.292 214 W C -0.421 176.127 176.519 0.048 0.000 1.213 214 W CA 0.958 58.318 57.345 0.025 0.000 1.283 214 W CB -1.858 27.626 29.460 0.039 0.000 1.119 214 W HN 0.067 nan 8.180 nan 0.000 0.542 215 P HA -0.206 nan 4.420 nan 0.000 0.216 215 P C 1.475 178.846 177.300 0.118 0.000 1.150 215 P CA 1.750 64.958 63.100 0.181 0.000 0.843 215 P CB -0.225 31.560 31.700 0.142 0.000 0.787 216 L N -1.933 119.334 121.223 0.073 0.000 2.044 216 L HA -0.126 4.212 4.340 -0.005 0.000 0.205 216 L C 3.053 179.927 176.870 0.007 0.000 1.075 216 L CA 1.309 56.168 54.840 0.032 0.000 0.747 216 L CB -1.889 40.177 42.059 0.012 0.000 0.903 216 L HN -0.086 nan 8.230 nan 0.000 0.435 217 L N 0.443 121.637 121.223 -0.049 0.000 2.010 217 L HA -0.172 4.165 4.340 -0.005 0.000 0.219 217 L C 2.210 179.089 176.870 0.015 0.000 1.077 217 L CA 2.644 57.432 54.840 -0.087 0.000 0.773 217 L CB -2.195 39.704 42.059 -0.267 0.000 0.892 217 L HN 0.453 nan 8.230 nan 0.000 0.436 218 G N -1.565 107.290 108.800 0.093 0.000 3.448 218 G HA2 0.434 4.391 3.960 -0.005 0.000 0.261 218 G HA3 0.434 4.391 3.960 -0.005 0.000 0.261 218 G C 0.756 175.720 174.900 0.108 0.000 1.173 218 G CA 1.221 46.400 45.100 0.133 0.000 0.835 218 G HN 1.998 nan 8.290 nan 0.000 0.534 219 N N -1.222 117.525 118.700 0.079 0.000 2.721 219 N HA 0.013 4.750 4.740 -0.005 0.000 0.249 219 N C 0.856 176.414 175.510 0.080 0.000 1.072 219 N CA 1.054 54.145 53.050 0.068 0.000 0.710 219 N CB -1.712 36.810 38.487 0.058 0.000 0.993 219 N HN 1.528 nan 8.380 nan 0.000 0.547 220 A N -0.456 122.421 122.820 0.096 0.000 2.448 220 A HA 0.446 4.763 4.320 -0.005 0.000 0.239 220 A C 0.534 178.169 177.584 0.085 0.000 1.080 220 A CA 0.564 52.664 52.037 0.105 0.000 0.779 220 A CB 0.335 19.410 19.000 0.126 0.000 1.026 220 A HN 0.712 nan 8.150 nan 0.000 0.499 221 D N 0.887 121.340 120.400 0.089 0.000 2.325 221 D HA 0.279 4.916 4.640 -0.005 0.000 0.251 221 D C 0.331 176.672 176.300 0.069 0.000 1.196 221 D CA 0.086 54.131 54.000 0.074 0.000 0.866 221 D CB 0.476 41.324 40.800 0.080 0.000 1.101 221 D HN 0.397 nan 8.370 nan 0.000 0.476 222 L N 3.248 124.503 121.223 0.054 0.000 2.700 222 L HA 0.045 4.383 4.340 -0.005 0.000 0.234 222 L C 2.199 179.088 176.870 0.032 0.000 1.156 222 L CA -0.014 54.852 54.840 0.043 0.000 0.946 222 L CB -0.137 41.944 42.059 0.037 0.000 1.216 222 L HN 0.421 nan 8.230 nan 0.000 0.493 223 T N -2.552 112.023 114.554 0.036 0.000 2.881 223 T HA -0.057 4.290 4.350 -0.005 0.000 0.270 223 T C -0.279 174.434 174.700 0.021 0.000 1.068 223 T CA 0.644 62.761 62.100 0.028 0.000 1.131 223 T CB -1.285 67.602 68.868 0.031 0.000 0.871 223 T HN 0.171 nan 8.240 nan 0.000 0.479 224 P HA 0.173 nan 4.420 nan 0.000 0.225 224 P C 0.326 177.622 177.300 -0.007 0.000 1.148 224 P CA 0.550 63.655 63.100 0.007 0.000 0.779 224 P CB -0.118 31.587 31.700 0.008 0.000 0.780 225 L N -0.525 120.695 121.223 -0.004 0.000 2.399 225 L HA 0.248 4.585 4.340 -0.005 0.000 0.266 225 L C 0.649 177.511 176.870 -0.012 0.000 1.114 225 L CA -1.034 53.797 54.840 -0.014 0.000 0.804 225 L CB 0.184 42.238 42.059 -0.009 0.000 1.146 225 L HN -0.161 nan 8.230 nan 0.000 0.451 226 D N 0.651 121.039 120.400 -0.020 0.000 2.443 226 D HA -0.040 4.597 4.640 -0.005 0.000 0.239 226 D C 1.093 177.387 176.300 -0.009 0.000 1.136 226 D CA 0.213 54.204 54.000 -0.016 0.000 0.879 226 D CB 0.879 41.665 40.800 -0.023 0.000 1.195 226 D HN 0.480 nan 8.370 nan 0.000 0.443 227 I N 2.523 123.090 120.570 -0.006 0.000 2.145 227 I HA -0.339 3.828 4.170 -0.005 0.000 0.244 227 I C 1.634 177.751 176.117 -0.001 0.000 1.075 227 I CA 1.702 63.002 61.300 -0.001 0.000 1.332 227 I CB 0.006 38.005 38.000 -0.000 0.000 1.033 227 I HN 0.588 nan 8.210 nan 0.000 0.410 228 E N 0.088 120.286 120.200 -0.004 0.000 2.072 228 E HA -0.257 4.091 4.350 -0.005 0.000 0.191 228 E C 2.041 178.640 176.600 -0.002 0.000 0.985 228 E CA 1.413 57.811 56.400 -0.003 0.000 0.801 228 E CB -0.234 29.462 29.700 -0.006 0.000 0.750 228 E HN 0.450 nan 8.360 nan 0.000 0.452 229 L N 1.413 122.632 121.223 -0.007 0.000 2.056 229 L HA -0.139 4.198 4.340 -0.005 0.000 0.207 229 L C 2.336 179.208 176.870 0.003 0.000 1.078 229 L CA 1.744 56.580 54.840 -0.006 0.000 0.749 229 L CB -0.364 41.684 42.059 -0.018 0.000 0.901 229 L HN -0.086 nan 8.230 nan 0.000 0.433 230 R N -0.629 119.874 120.500 0.004 0.000 2.081 230 R HA -0.181 4.157 4.340 -0.005 0.000 0.235 230 R C 2.021 178.330 176.300 0.015 0.000 1.131 230 R CA 1.650 57.757 56.100 0.011 0.000 0.960 230 R CB -0.224 30.083 30.300 0.012 0.000 0.856 230 R HN 0.468 nan 8.270 nan 0.000 0.436 231 N N 0.962 119.669 118.700 0.012 0.000 2.084 231 N HA -0.165 4.572 4.740 -0.005 0.000 0.190 231 N C 1.491 177.012 175.510 0.017 0.000 1.030 231 N CA 1.561 54.619 53.050 0.013 0.000 0.849 231 N CB -0.199 38.295 38.487 0.010 0.000 1.012 231 N HN 0.298 nan 8.380 nan 0.000 0.423 232 K N 0.747 121.156 120.400 0.016 0.000 2.044 232 K HA -0.061 4.256 4.320 -0.005 0.000 0.210 232 K C 2.113 178.730 176.600 0.028 0.000 1.049 232 K CA 0.897 57.197 56.287 0.021 0.000 0.927 232 K CB -0.312 32.199 32.500 0.018 0.000 0.713 232 K HN 0.132 nan 8.250 nan 0.000 0.443 233 L N 0.319 121.558 121.223 0.027 0.000 2.131 233 L HA -0.180 4.157 4.340 -0.005 0.000 0.210 233 L C 2.389 179.279 176.870 0.034 0.000 1.092 233 L CA 0.641 55.501 54.840 0.033 0.000 0.759 233 L CB -0.307 41.771 42.059 0.032 0.000 0.903 233 L HN 0.248 nan 8.230 nan 0.000 0.435 234 M N -0.026 119.592 119.600 0.029 0.000 2.254 234 M HA -0.138 4.340 4.480 -0.005 0.000 0.265 234 M C 2.759 179.077 176.300 0.030 0.000 1.066 234 M CA 1.935 57.252 55.300 0.028 0.000 1.123 234 M CB -1.245 31.369 32.600 0.024 0.000 1.388 234 M HN 0.233 nan 8.290 nan 0.000 0.425 235 K N 0.242 120.660 120.400 0.030 0.000 2.097 235 K HA -0.062 4.255 4.320 -0.005 0.000 0.205 235 K C 2.001 178.627 176.600 0.043 0.000 1.050 235 K CA 1.389 57.696 56.287 0.033 0.000 0.938 235 K CB -1.466 31.052 32.500 0.031 0.000 0.718 235 K HN 0.320 nan 8.250 nan 0.000 0.442 236 L N 1.453 122.706 121.223 0.049 0.000 2.042 236 L HA -0.112 4.225 4.340 -0.005 0.000 0.210 236 L C 2.431 179.338 176.870 0.061 0.000 1.076 236 L CA 2.693 57.572 54.840 0.066 0.000 0.749 236 L CB -0.815 41.286 42.059 0.069 0.000 0.893 236 L HN 0.458 nan 8.230 nan 0.000 0.432 237 T N -0.303 114.278 114.554 0.045 0.000 2.788 237 T HA -0.157 4.190 4.350 -0.005 0.000 0.268 237 T C 1.938 176.658 174.700 0.034 0.000 1.044 237 T CA 1.601 63.722 62.100 0.036 0.000 1.139 237 T CB -0.461 68.425 68.868 0.030 0.000 0.867 237 T HN 0.665 nan 8.240 nan 0.000 0.454 238 E N 1.629 121.849 120.200 0.034 0.000 2.017 238 E HA -0.032 4.315 4.350 -0.005 0.000 0.193 238 E C 2.146 178.767 176.600 0.034 0.000 0.997 238 E CA 1.194 57.611 56.400 0.030 0.000 0.804 238 E CB -1.119 28.597 29.700 0.027 0.000 0.757 238 E HN 0.487 nan 8.360 nan 0.000 0.448 239 L N -0.266 120.984 121.223 0.044 0.000 1.991 239 L HA -0.247 4.090 4.340 -0.005 0.000 0.221 239 L C 2.972 179.879 176.870 0.062 0.000 1.079 239 L CA 1.896 56.769 54.840 0.054 0.000 0.778 239 L CB -0.469 41.635 42.059 0.074 0.000 0.893 239 L HN 0.363 nan 8.230 nan 0.000 0.437 240 L N -0.889 120.379 121.223 0.076 0.000 2.362 240 L HA 0.012 4.349 4.340 -0.005 0.000 0.219 240 L C 1.242 178.136 176.870 0.041 0.000 1.134 240 L CA 0.497 55.386 54.840 0.080 0.000 0.807 240 L CB -1.087 41.024 42.059 0.086 0.000 0.927 240 L HN 0.550 nan 8.230 nan 0.000 0.447 241 G N 0.000 108.818 108.800 0.030 0.000 5.446 241 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 241 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 241 G CA 0.000 45.109 45.100 0.016 0.000 0.502 241 G HN 0.000 nan 8.290 nan 0.000 0.925