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 3px2_1_A DATA FIRST_RESID 10 DATA SEQUENCE PQADYSGEIA ELYDLVHQGK GKDYHREAAD LAALVRRHSP KAASLLDVAC DATA SEQUENCE GTGMHLRHLA DSFGTVEGLE LSADMLAIAR RRNPDAVLHH GDMRDFSLGR DATA SEQUENCE RFSAVTCMFS SIGNLAGQAE LDAALERFAA HVLPDGVVVV EPWWFPENFT DATA SEQUENCE PGYVAAGTVE AGGTTVTRVS HSSREGEATR IEVHYLVAGP DRGITHHEES DATA SEQUENCE HRITLFTREQ YERAFTAAGL SVEFMPGGPS GRGLFTGLPG 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.232 177.300 -0.114 0.000 1.155 10 P CA 0.000 63.047 63.100 -0.088 0.000 0.800 10 P CB 0.000 31.635 31.700 -0.108 0.000 0.726 11 Q N 0.495 120.222 119.800 -0.122 0.000 2.454 11 Q HA 0.634 4.977 4.340 0.005 0.000 0.247 11 Q C 0.099 175.948 176.000 -0.252 0.000 1.028 11 Q CA -0.037 55.686 55.803 -0.134 0.000 0.910 11 Q CB 0.831 29.514 28.738 -0.093 0.000 1.276 11 Q HN 0.498 nan 8.270 nan 0.000 0.489 12 A N 1.518 124.212 122.820 -0.209 0.000 2.551 12 A HA 0.090 4.413 4.320 0.005 0.000 0.252 12 A C 0.114 177.664 177.584 -0.056 0.000 1.199 12 A CA 0.145 52.011 52.037 -0.284 0.000 0.972 12 A CB 0.302 19.206 19.000 -0.160 0.000 1.153 12 A HN 0.842 nan 8.150 nan 0.000 0.559 13 D N -2.058 118.328 120.400 -0.024 0.000 2.462 13 D HA 0.099 4.742 4.640 0.005 0.000 0.221 13 D C -0.407 176.027 176.300 0.223 0.000 1.173 13 D CA -0.646 53.429 54.000 0.125 0.000 0.831 13 D CB -0.933 39.918 40.800 0.085 0.000 1.001 13 D HN 0.215 nan 8.370 nan 0.000 0.499 14 Y N 0.740 121.129 120.300 0.150 0.000 3.001 14 Y HA -0.257 4.296 4.550 0.005 0.000 0.199 14 Y C 0.303 176.229 175.900 0.044 0.000 1.320 14 Y CA 0.723 58.890 58.100 0.112 0.000 0.974 14 Y CB -2.266 36.234 38.460 0.067 0.000 1.291 14 Y HN 0.285 nan 8.280 nan 0.000 0.465 15 S N -1.374 114.391 115.700 0.108 0.000 2.632 15 S HA 0.917 5.390 4.470 0.005 0.000 0.289 15 S C 0.668 175.281 174.600 0.022 0.000 1.115 15 S CA -0.293 57.942 58.200 0.058 0.000 0.889 15 S CB 2.382 65.607 63.200 0.043 0.000 1.116 15 S HN 1.701 nan 8.310 nan 0.000 0.486 16 G N 1.728 110.531 108.800 0.006 0.000 2.550 16 G HA2 -0.291 3.672 3.960 0.005 0.000 0.277 16 G HA3 -0.291 3.672 3.960 0.005 0.000 0.277 16 G C 0.535 175.414 174.900 -0.035 0.000 1.190 16 G CA 0.438 45.532 45.100 -0.010 0.000 0.971 16 G HN 0.860 nan 8.290 nan 0.000 0.559 17 E N 0.178 120.342 120.200 -0.059 0.000 2.204 17 E HA -0.057 4.296 4.350 0.005 0.000 0.194 17 E C 2.643 179.102 176.600 -0.235 0.000 0.989 17 E CA 1.168 57.476 56.400 -0.154 0.000 0.824 17 E CB 0.011 29.589 29.700 -0.202 0.000 0.756 17 E HN 0.470 nan 8.360 nan 0.000 0.477 18 I N 1.567 122.028 120.570 -0.181 0.000 2.226 18 I HA -0.227 3.947 4.170 0.005 0.000 0.245 18 I C 2.560 178.672 176.117 -0.008 0.000 1.100 18 I CA 1.158 62.348 61.300 -0.183 0.000 1.374 18 I CB -1.309 36.646 38.000 -0.076 0.000 1.057 18 I HN 0.003 nan 8.210 nan 0.000 0.413 19 A N 0.442 123.290 122.820 0.048 0.000 1.930 19 A HA -0.183 4.140 4.320 0.005 0.000 0.217 19 A C 2.202 179.828 177.584 0.070 0.000 1.175 19 A CA 1.281 53.380 52.037 0.105 0.000 0.627 19 A CB -0.585 18.450 19.000 0.057 0.000 0.815 19 A HN 0.470 nan 8.150 nan 0.000 0.443 20 E N -0.395 119.800 120.200 -0.009 0.000 2.204 20 E HA -0.094 4.259 4.350 0.005 0.000 0.195 20 E C 1.499 178.087 176.600 -0.019 0.000 0.990 20 E CA 0.785 57.171 56.400 -0.023 0.000 0.821 20 E CB -0.191 29.472 29.700 -0.062 0.000 0.750 20 E HN 0.619 nan 8.360 nan 0.000 0.477 21 L N -0.143 121.040 121.223 -0.066 0.000 2.558 21 L HA -0.029 4.314 4.340 0.005 0.000 0.225 21 L C 2.029 178.937 176.870 0.063 0.000 1.128 21 L CA 0.037 54.826 54.840 -0.085 0.000 0.868 21 L CB -0.130 41.724 42.059 -0.341 0.000 1.006 21 L HN 0.153 nan 8.230 nan 0.000 0.454 22 Y N 1.291 121.623 120.300 0.055 0.000 2.114 22 Y HA -0.309 4.244 4.550 0.005 0.000 0.284 22 Y C 2.276 178.324 175.900 0.247 0.000 1.143 22 Y CA 1.928 60.158 58.100 0.218 0.000 1.135 22 Y CB 0.064 38.666 38.460 0.237 0.000 0.980 22 Y HN 0.223 nan 8.280 nan 0.000 0.499 23 D N 0.259 120.886 120.400 0.379 0.000 2.104 23 D HA -0.211 4.432 4.640 0.005 0.000 0.194 23 D C 2.148 178.526 176.300 0.130 0.000 0.994 23 D CA 1.592 55.733 54.000 0.234 0.000 0.830 23 D CB -0.663 40.215 40.800 0.131 0.000 0.959 23 D HN 0.381 nan 8.370 nan 0.000 0.452 24 L N 1.081 122.356 121.223 0.087 0.000 2.017 24 L HA -0.146 4.197 4.340 0.005 0.000 0.208 24 L C 2.443 179.337 176.870 0.040 0.000 1.073 24 L CA 1.426 56.299 54.840 0.055 0.000 0.745 24 L CB -0.660 41.421 42.059 0.038 0.000 0.894 24 L HN 0.066 nan 8.230 nan 0.000 0.432 25 V N -3.262 116.656 119.914 0.006 0.000 2.453 25 V HA -0.208 3.915 4.120 0.005 0.000 0.247 25 V C 2.436 178.441 176.094 -0.150 0.000 1.048 25 V CA 1.689 63.952 62.300 -0.062 0.000 1.049 25 V CB -1.181 30.626 31.823 -0.026 0.000 0.672 25 V HN 0.541 nan 8.190 nan 0.000 0.457 26 H N 0.515 119.576 119.070 -0.016 0.000 2.428 26 H HA -0.075 4.484 4.556 0.006 0.000 0.296 26 H C 2.355 177.709 175.328 0.042 0.000 1.062 26 H CA 2.091 58.135 56.048 -0.008 0.000 1.350 26 H CB -0.016 29.694 29.762 -0.087 0.000 1.403 26 H HN 0.689 nan 8.280 nan 0.000 0.533 27 Q N 0.956 120.853 119.800 0.162 0.000 2.046 27 Q HA -0.083 4.260 4.340 0.005 0.000 0.200 27 Q C 2.452 178.496 176.000 0.073 0.000 0.975 27 Q CA 1.439 57.314 55.803 0.120 0.000 0.836 27 Q CB -0.317 28.483 28.738 0.103 0.000 0.896 27 Q HN 0.366 nan 8.270 nan 0.000 0.428 28 G N 1.022 109.856 108.800 0.057 0.000 2.450 28 G HA2 -0.250 3.713 3.960 0.005 0.000 0.220 28 G HA3 -0.250 3.713 3.960 0.005 0.000 0.220 28 G C 1.229 176.154 174.900 0.043 0.000 1.130 28 G CA 0.874 45.999 45.100 0.042 0.000 0.760 28 G HN 0.349 nan 8.290 nan 0.000 0.557 29 K N -0.330 120.101 120.400 0.051 0.000 2.487 29 K HA 0.277 4.600 4.320 0.005 0.000 0.192 29 K C 1.578 178.216 176.600 0.063 0.000 1.027 29 K CA 0.426 56.754 56.287 0.067 0.000 1.054 29 K CB 0.240 32.800 32.500 0.100 0.000 0.824 29 K HN 0.342 nan 8.250 nan 0.000 0.510 30 G N 1.830 110.659 108.800 0.047 0.000 2.163 30 G HA2 -0.280 3.683 3.960 0.005 0.000 0.213 30 G HA3 -0.280 3.683 3.960 0.005 0.000 0.213 30 G C -0.156 174.737 174.900 -0.012 0.000 0.991 30 G CA -0.333 44.781 45.100 0.024 0.000 0.653 30 G HN 0.246 nan 8.290 nan 0.000 0.518 31 K N 0.998 121.382 120.400 -0.027 0.000 2.447 31 K HA 0.285 4.608 4.320 0.005 0.000 0.281 31 K C -0.850 175.662 176.600 -0.146 0.000 1.031 31 K CA 0.053 56.235 56.287 -0.174 0.000 1.019 31 K CB 0.301 32.600 32.500 -0.333 0.000 0.918 31 K HN 0.090 nan 8.250 nan 0.000 0.476 32 D N 4.628 124.904 120.400 -0.207 0.000 2.472 32 D HA 0.090 4.733 4.640 0.005 0.000 0.234 32 D C -0.049 176.143 176.300 -0.179 0.000 1.088 32 D CA -0.333 53.603 54.000 -0.107 0.000 0.882 32 D CB 0.344 41.105 40.800 -0.065 0.000 1.037 32 D HN 0.463 nan 8.370 nan 0.000 0.520 33 Y N 1.605 121.792 120.300 -0.189 0.000 2.314 33 Y HA -0.112 4.441 4.550 0.005 0.000 0.293 33 Y C 2.387 178.091 175.900 -0.328 0.000 1.129 33 Y CA 0.851 58.796 58.100 -0.257 0.000 1.201 33 Y CB -0.221 38.093 38.460 -0.243 0.000 0.999 33 Y HN 0.628 nan 8.280 nan 0.000 0.541 34 H N 0.955 119.714 119.070 -0.518 0.000 2.265 34 H HA -0.222 4.337 4.556 0.005 0.000 0.295 34 H C 2.487 177.698 175.328 -0.196 0.000 1.084 34 H CA 2.143 57.845 56.048 -0.577 0.000 1.261 34 H CB -0.045 29.429 29.762 -0.480 0.000 1.360 34 H HN 0.246 nan 8.280 nan 0.000 0.487 35 R N 0.647 121.095 120.500 -0.086 0.000 2.091 35 R HA -0.128 4.215 4.340 0.005 0.000 0.238 35 R C 2.342 178.583 176.300 -0.097 0.000 1.136 35 R CA 1.782 57.837 56.100 -0.075 0.000 0.959 35 R CB -0.059 30.225 30.300 -0.026 0.000 0.856 35 R HN 0.528 nan 8.270 nan 0.000 0.437 36 E N -0.196 119.956 120.200 -0.080 0.000 2.077 36 E HA -0.185 4.168 4.350 0.005 0.000 0.193 36 E C 1.968 178.583 176.600 0.025 0.000 0.989 36 E CA 1.191 57.577 56.400 -0.024 0.000 0.800 36 E CB -0.117 29.596 29.700 0.021 0.000 0.746 36 E HN 0.456 nan 8.360 nan 0.000 0.452 37 A N 1.607 124.462 122.820 0.059 0.000 1.877 37 A HA -0.140 4.183 4.320 0.005 0.000 0.216 37 A C 2.421 180.002 177.584 -0.005 0.000 1.186 37 A CA 1.762 53.852 52.037 0.088 0.000 0.620 37 A CB -0.715 18.365 19.000 0.133 0.000 0.822 37 A HN 0.298 nan 8.150 nan 0.000 0.443 38 A N 0.172 122.913 122.820 -0.131 0.000 1.883 38 A HA -0.239 4.084 4.320 0.005 0.000 0.217 38 A C 1.789 179.337 177.584 -0.059 0.000 1.186 38 A CA 2.067 54.025 52.037 -0.132 0.000 0.624 38 A CB -0.718 18.167 19.000 -0.193 0.000 0.822 38 A HN 0.476 nan 8.150 nan 0.000 0.444 39 D N -0.125 120.245 120.400 -0.050 0.000 2.117 39 D HA -0.117 4.526 4.640 0.005 0.000 0.197 39 D C 1.955 178.253 176.300 -0.004 0.000 0.987 39 D CA 0.948 54.928 54.000 -0.033 0.000 0.829 39 D CB -0.396 40.377 40.800 -0.044 0.000 0.961 39 D HN 0.438 nan 8.370 nan 0.000 0.460 40 L N 0.604 121.836 121.223 0.015 0.000 2.012 40 L HA -0.197 4.146 4.340 0.005 0.000 0.210 40 L C 2.479 179.435 176.870 0.144 0.000 1.073 40 L CA 1.300 56.173 54.840 0.055 0.000 0.748 40 L CB -0.337 41.750 42.059 0.047 0.000 0.891 40 L HN -0.004 nan 8.230 nan 0.000 0.431 41 A N -0.409 122.514 122.820 0.173 0.000 1.902 41 A HA -0.179 4.144 4.320 0.005 0.000 0.217 41 A C 2.445 180.087 177.584 0.097 0.000 1.181 41 A CA 1.752 53.915 52.037 0.210 0.000 0.623 41 A CB -0.678 18.286 19.000 -0.060 0.000 0.818 41 A HN 0.451 nan 8.150 nan 0.000 0.443 42 A N -0.580 122.257 122.820 0.028 0.000 1.897 42 A HA 0.048 4.371 4.320 0.005 0.000 0.215 42 A C 2.110 179.707 177.584 0.022 0.000 1.181 42 A CA 1.605 53.644 52.037 0.003 0.000 0.620 42 A CB -0.583 18.402 19.000 -0.025 0.000 0.821 42 A HN 0.722 nan 8.150 nan 0.000 0.443 43 L N 0.052 121.298 121.223 0.039 0.000 2.046 43 L HA -0.096 4.247 4.340 0.005 0.000 0.208 43 L C 2.310 179.255 176.870 0.125 0.000 1.077 43 L CA 1.905 56.775 54.840 0.050 0.000 0.747 43 L CB -0.658 41.441 42.059 0.066 0.000 0.896 43 L HN 0.131 nan 8.230 nan 0.000 0.432 44 V N -0.085 119.932 119.914 0.172 0.000 2.332 44 V HA -0.298 3.825 4.120 0.005 0.000 0.248 44 V C 2.778 178.993 176.094 0.200 0.000 1.055 44 V CA 2.183 64.616 62.300 0.222 0.000 1.038 44 V CB -0.643 31.356 31.823 0.293 0.000 0.651 44 V HN 0.457 nan 8.190 nan 0.000 0.450 45 R N -0.750 119.840 120.500 0.150 0.000 2.148 45 R HA -0.040 4.303 4.340 0.005 0.000 0.223 45 R C 2.531 178.853 176.300 0.037 0.000 1.088 45 R CA 0.929 57.085 56.100 0.093 0.000 0.985 45 R CB -0.225 30.099 30.300 0.039 0.000 0.880 45 R HN 0.478 nan 8.270 nan 0.000 0.451 46 R N -0.500 119.985 120.500 -0.025 0.000 2.083 46 R HA -0.122 4.221 4.340 0.005 0.000 0.237 46 R C 1.905 178.134 176.300 -0.120 0.000 1.137 46 R CA 1.343 57.367 56.100 -0.126 0.000 0.951 46 R CB -0.326 29.817 30.300 -0.261 0.000 0.851 46 R HN 0.399 nan 8.270 nan 0.000 0.434 47 H N -1.065 118.031 119.070 0.044 0.000 2.502 47 H HA 0.060 4.619 4.556 0.005 0.000 0.283 47 H C 0.570 175.930 175.328 0.054 0.000 1.015 47 H CA 0.964 57.040 56.048 0.047 0.000 1.298 47 H CB 0.395 30.189 29.762 0.054 0.000 1.411 47 H HN 0.080 nan 8.280 nan 0.000 0.556 48 S N 0.101 115.902 115.700 0.167 0.000 2.564 48 S HA 0.217 4.690 4.470 0.005 0.000 0.141 48 S C -2.272 172.394 174.600 0.109 0.000 1.474 48 S CA -1.132 57.146 58.200 0.131 0.000 1.236 48 S CB 0.713 63.996 63.200 0.139 0.000 1.481 48 S HN -0.185 nan 8.310 nan 0.000 0.397 49 P HA -0.179 nan 4.420 nan 0.000 0.219 49 P C 0.405 177.742 177.300 0.062 0.000 1.153 49 P CA 1.520 64.653 63.100 0.056 0.000 0.865 49 P CB 0.020 31.742 31.700 0.037 0.000 0.788 50 K N -1.759 118.685 120.400 0.072 0.000 2.498 50 K HA 0.465 4.788 4.320 0.005 0.000 0.207 50 K C 0.380 177.044 176.600 0.108 0.000 1.033 50 K CA -0.381 55.949 56.287 0.071 0.000 1.138 50 K CB 0.443 32.975 32.500 0.053 0.000 0.860 50 K HN -0.024 nan 8.250 nan 0.000 0.490 51 A N 1.254 124.170 122.820 0.160 0.000 2.511 51 A HA 0.336 4.659 4.320 0.005 0.000 0.242 51 A C 0.986 178.760 177.584 0.316 0.000 1.069 51 A CA 0.426 52.603 52.037 0.232 0.000 0.763 51 A CB 0.324 19.516 19.000 0.320 0.000 1.001 51 A HN 0.474 nan 8.150 nan 0.000 0.498 52 A N 1.794 124.775 122.820 0.268 0.000 2.340 52 A HA 0.532 4.855 4.320 0.005 0.000 0.213 52 A C 0.771 178.519 177.584 0.273 0.000 1.299 52 A CA 0.902 53.091 52.037 0.254 0.000 0.994 52 A CB -0.031 19.049 19.000 0.134 0.000 1.132 52 A HN 1.728 nan 8.150 nan 0.000 0.519 53 S N -1.047 114.768 115.700 0.192 0.000 2.579 53 S HA 0.791 5.264 4.470 0.005 0.000 0.272 53 S C -1.144 173.487 174.600 0.052 0.000 1.141 53 S CA -0.601 57.701 58.200 0.171 0.000 0.843 53 S CB 1.596 64.906 63.200 0.185 0.000 1.122 53 S HN 0.932 nan 8.310 nan 0.000 0.468 54 L N 1.317 122.586 121.223 0.077 0.000 2.549 54 L HA 0.724 5.067 4.340 0.005 0.000 0.259 54 L C -2.319 174.346 176.870 -0.343 0.000 0.934 54 L CA -0.862 53.843 54.840 -0.224 0.000 0.865 54 L CB 1.893 43.603 42.059 -0.582 0.000 1.352 54 L HN 0.877 nan 8.230 nan 0.000 0.410 55 L N 3.601 124.441 121.223 -0.638 0.000 2.305 55 L HA 0.603 4.946 4.340 0.005 0.000 0.284 55 L C -1.182 175.385 176.870 -0.505 0.000 1.013 55 L CA 0.190 54.527 54.840 -0.838 0.000 0.819 55 L CB 1.530 42.816 42.059 -1.290 0.000 1.227 55 L HN 0.626 nan 8.230 nan 0.000 0.417 56 D N 3.825 123.997 120.400 -0.379 0.000 2.349 56 D HA 0.414 5.057 4.640 0.005 0.000 0.232 56 D C -1.001 175.103 176.300 -0.327 0.000 1.071 56 D CA -0.125 53.691 54.000 -0.305 0.000 0.832 56 D CB 1.477 42.168 40.800 -0.181 0.000 1.086 56 D HN 0.348 nan 8.370 nan 0.000 0.504 57 V N 3.102 122.780 119.914 -0.394 0.000 2.567 57 V HA 0.583 4.706 4.120 0.005 0.000 0.289 57 V C 0.696 176.644 176.094 -0.242 0.000 1.049 57 V CA -0.289 61.769 62.300 -0.404 0.000 0.969 57 V CB 1.030 32.511 31.823 -0.570 0.000 0.995 57 V HN 0.930 nan 8.190 nan 0.000 0.471 58 A N 2.902 125.601 122.820 -0.201 0.000 2.667 58 A HA -0.209 4.114 4.320 0.005 0.000 0.298 58 A C 1.214 178.718 177.584 -0.133 0.000 1.483 58 A CA 0.731 52.682 52.037 -0.143 0.000 0.738 58 A CB -2.032 16.913 19.000 -0.091 0.000 1.067 58 A HN 1.817 nan 8.150 nan 0.000 0.451 59 C N -1.626 117.589 119.300 -0.141 0.000 2.539 59 C HA 0.493 4.956 4.460 0.005 0.000 0.271 59 C C 2.324 177.245 174.990 -0.116 0.000 1.412 59 C CA 0.210 59.169 59.018 -0.098 0.000 1.729 59 C CB -1.531 26.144 27.740 -0.109 0.000 1.739 59 C HN 2.670 nan 8.230 nan 0.000 0.570 60 G N 1.923 110.608 108.800 -0.191 0.000 2.583 60 G HA2 -0.371 3.592 3.960 0.005 0.000 0.292 60 G HA3 -0.371 3.592 3.960 0.005 0.000 0.292 60 G C 0.876 175.612 174.900 -0.274 0.000 1.203 60 G CA 1.942 46.854 45.100 -0.313 0.000 0.987 60 G HN 1.261 nan 8.290 nan 0.000 0.554 61 T N -0.887 113.473 114.554 -0.324 0.000 3.215 61 T HA 0.425 4.778 4.350 0.005 0.000 0.254 61 T C 2.286 176.881 174.700 -0.176 0.000 1.149 61 T CA 1.461 63.428 62.100 -0.222 0.000 1.042 61 T CB -0.249 68.510 68.868 -0.182 0.000 0.966 61 T HN 2.748 nan 8.240 nan 0.000 0.534 62 G N 1.324 110.027 108.800 -0.161 0.000 2.160 62 G HA2 -0.286 3.677 3.960 0.005 0.000 0.251 62 G HA3 -0.286 3.677 3.960 0.005 0.000 0.251 62 G C 0.831 175.643 174.900 -0.148 0.000 1.008 62 G CA 0.415 45.441 45.100 -0.123 0.000 0.724 62 G HN 0.399 nan 8.290 nan 0.000 0.514 63 M N -0.771 118.662 119.600 -0.278 0.000 2.099 63 M HA -0.013 4.470 4.480 0.005 0.000 0.262 63 M C 2.099 178.318 176.300 -0.135 0.000 1.067 63 M CA 2.181 57.224 55.300 -0.428 0.000 1.124 63 M CB -1.149 30.698 32.600 -1.254 0.000 1.353 63 M HN 0.530 nan 8.290 nan 0.000 0.410 64 H N 0.059 119.168 119.070 0.065 0.000 2.321 64 H HA -0.049 4.510 4.556 0.006 0.000 0.300 64 H C 2.210 177.607 175.328 0.115 0.000 1.087 64 H CA 1.424 57.599 56.048 0.212 0.000 1.319 64 H CB -0.124 29.742 29.762 0.172 0.000 1.379 64 H HN 0.204 nan 8.280 nan 0.000 0.501 65 L N 0.265 121.580 121.223 0.154 0.000 2.043 65 L HA -0.250 4.093 4.340 0.005 0.000 0.212 65 L C 2.743 179.639 176.870 0.043 0.000 1.075 65 L CA 1.357 56.238 54.840 0.069 0.000 0.752 65 L CB -0.365 41.693 42.059 -0.003 0.000 0.891 65 L HN 0.291 nan 8.230 nan 0.000 0.432 66 R N -0.706 119.778 120.500 -0.027 0.000 2.091 66 R HA -0.197 4.146 4.340 0.005 0.000 0.238 66 R C 2.260 178.477 176.300 -0.138 0.000 1.136 66 R CA 1.667 57.693 56.100 -0.124 0.000 0.959 66 R CB -0.299 29.848 30.300 -0.255 0.000 0.856 66 R HN 0.521 nan 8.270 nan 0.000 0.437 67 H N 0.220 119.331 119.070 0.068 0.000 2.403 67 H HA -0.036 4.523 4.556 0.005 0.000 0.298 67 H C 2.272 177.649 175.328 0.082 0.000 1.059 67 H CA 1.247 57.345 56.048 0.083 0.000 1.363 67 H CB -0.051 29.766 29.762 0.092 0.000 1.410 67 H HN 0.218 nan 8.280 nan 0.000 0.528 68 L N 0.595 121.963 121.223 0.241 0.000 2.131 68 L HA -0.117 4.226 4.340 0.005 0.000 0.210 68 L C 2.809 179.831 176.870 0.252 0.000 1.092 68 L CA 0.744 55.748 54.840 0.273 0.000 0.759 68 L CB -0.440 41.794 42.059 0.291 0.000 0.903 68 L HN 0.197 nan 8.230 nan 0.000 0.435 69 A N -0.421 122.493 122.820 0.157 0.000 2.076 69 A HA -0.226 4.097 4.320 0.005 0.000 0.220 69 A C 1.781 179.414 177.584 0.082 0.000 1.160 69 A CA 1.854 53.961 52.037 0.116 0.000 0.653 69 A CB -0.388 18.647 19.000 0.058 0.000 0.801 69 A HN 0.358 nan 8.150 nan 0.000 0.455 70 D N -1.071 119.370 120.400 0.068 0.000 2.347 70 D HA 0.063 4.706 4.640 0.005 0.000 0.213 70 D C 1.582 177.866 176.300 -0.026 0.000 0.985 70 D CA 0.947 54.967 54.000 0.033 0.000 0.879 70 D CB 0.328 41.164 40.800 0.061 0.000 0.919 70 D HN 0.377 nan 8.370 nan 0.000 0.526 71 S N -0.848 114.808 115.700 -0.074 0.000 2.539 71 S HA 0.182 4.655 4.470 0.005 0.000 0.226 71 S C 0.197 174.471 174.600 -0.544 0.000 1.054 71 S CA -0.295 57.710 58.200 -0.324 0.000 0.910 71 S CB 0.880 63.796 63.200 -0.474 0.000 0.818 71 S HN 0.004 nan 8.310 nan 0.000 0.490 72 F N 0.755 120.725 119.950 0.033 0.000 2.469 72 F HA 0.527 5.057 4.527 0.005 0.000 0.332 72 F C 1.490 177.315 175.800 0.041 0.000 1.103 72 F CA -0.951 57.073 58.000 0.041 0.000 0.979 72 F CB 0.895 39.926 39.000 0.051 0.000 1.137 72 F HN 0.095 nan 8.300 nan 0.000 0.463 73 G N 1.414 110.335 108.800 0.201 0.000 2.513 73 G HA2 -0.119 3.844 3.960 0.005 0.000 0.219 73 G HA3 -0.119 3.844 3.960 0.005 0.000 0.219 73 G C 0.279 175.259 174.900 0.134 0.000 1.160 73 G CA 1.003 46.182 45.100 0.132 0.000 0.767 73 G HN 0.527 nan 8.290 nan 0.000 0.571 74 T N -0.559 114.097 114.554 0.171 0.000 2.848 74 T HA 0.533 4.886 4.350 0.005 0.000 0.285 74 T C -0.697 174.107 174.700 0.173 0.000 0.995 74 T CA -0.262 61.928 62.100 0.151 0.000 0.970 74 T CB 2.322 71.274 68.868 0.140 0.000 0.976 74 T HN 0.607 nan 8.240 nan 0.000 0.441 75 V N 0.472 120.464 119.914 0.129 0.000 2.962 75 V HA 0.960 5.083 4.120 0.005 0.000 0.313 75 V C -0.998 175.126 176.094 0.051 0.000 1.099 75 V CA -0.948 61.398 62.300 0.076 0.000 0.971 75 V CB 2.138 33.993 31.823 0.053 0.000 1.028 75 V HN 0.947 nan 8.190 nan 0.000 0.430 76 E N 1.188 121.368 120.200 -0.033 0.000 2.413 76 E HA 0.801 5.154 4.350 0.005 0.000 0.277 76 E C -0.584 175.922 176.600 -0.158 0.000 0.958 76 E CA -0.234 56.137 56.400 -0.048 0.000 0.779 76 E CB 2.362 32.109 29.700 0.078 0.000 1.278 76 E HN 1.343 nan 8.360 nan 0.000 0.456 77 G N 1.210 109.938 108.800 -0.120 0.000 2.605 77 G HA2 0.645 4.608 3.960 0.005 0.000 0.296 77 G HA3 0.645 4.608 3.960 0.005 0.000 0.296 77 G C -1.877 172.962 174.900 -0.102 0.000 1.304 77 G CA -0.676 44.333 45.100 -0.151 0.000 0.941 77 G HN 0.460 nan 8.290 nan 0.000 0.475 78 L N -0.015 121.088 121.223 -0.200 0.000 2.401 78 L HA 0.922 5.265 4.340 0.005 0.000 0.266 78 L C -1.231 175.530 176.870 -0.181 0.000 0.991 78 L CA -0.678 54.041 54.840 -0.202 0.000 0.818 78 L CB 2.462 44.229 42.059 -0.486 0.000 1.321 78 L HN 0.564 nan 8.230 nan 0.000 0.413 79 E N 3.090 123.235 120.200 -0.092 0.000 2.347 79 E HA 0.229 4.582 4.350 0.005 0.000 0.285 79 E C -0.733 175.898 176.600 0.052 0.000 0.925 79 E CA -0.566 55.796 56.400 -0.062 0.000 0.779 79 E CB 1.710 31.363 29.700 -0.079 0.000 1.233 79 E HN 0.566 nan 8.360 nan 0.000 0.414 80 L N 2.966 124.204 121.223 0.026 0.000 2.056 80 L HA 0.226 4.569 4.340 0.005 0.000 0.207 80 L C 0.720 177.717 176.870 0.213 0.000 1.078 80 L CA 1.609 56.505 54.840 0.092 0.000 0.749 80 L CB -0.117 41.965 42.059 0.037 0.000 0.901 80 L HN 0.453 nan 8.230 nan 0.000 0.433 81 S N -0.703 115.061 115.700 0.106 0.000 2.439 81 S HA 0.440 4.913 4.470 0.005 0.000 0.282 81 S C 1.431 176.015 174.600 -0.026 0.000 1.170 81 S CA -0.152 58.103 58.200 0.091 0.000 1.054 81 S CB 1.202 64.444 63.200 0.070 0.000 0.956 81 S HN 0.466 nan 8.310 nan 0.000 0.490 82 A N 4.712 127.471 122.820 -0.103 0.000 1.917 82 A HA -0.127 4.196 4.320 0.005 0.000 0.219 82 A C 1.765 179.246 177.584 -0.171 0.000 1.182 82 A CA 2.085 53.925 52.037 -0.329 0.000 0.633 82 A CB -0.709 18.123 19.000 -0.280 0.000 0.819 82 A HN 0.845 nan 8.150 nan 0.000 0.448 83 D N -0.700 119.652 120.400 -0.080 0.000 2.149 83 D HA -0.087 4.556 4.640 0.005 0.000 0.201 83 D C 2.057 178.317 176.300 -0.066 0.000 0.972 83 D CA 1.037 55.003 54.000 -0.057 0.000 0.835 83 D CB -0.305 40.485 40.800 -0.016 0.000 0.966 83 D HN 0.318 nan 8.370 nan 0.000 0.476 84 M N 0.136 119.694 119.600 -0.070 0.000 2.117 84 M HA -0.074 4.409 4.480 0.005 0.000 0.262 84 M C 2.232 178.453 176.300 -0.132 0.000 1.065 84 M CA 0.677 55.904 55.300 -0.121 0.000 1.114 84 M CB -0.853 31.639 32.600 -0.180 0.000 1.361 84 M HN 0.071 nan 8.290 nan 0.000 0.408 85 L N 0.878 122.024 121.223 -0.130 0.000 2.131 85 L HA -0.063 4.280 4.340 0.005 0.000 0.210 85 L C 2.458 179.255 176.870 -0.122 0.000 1.092 85 L CA 1.882 56.643 54.840 -0.132 0.000 0.759 85 L CB -0.783 41.184 42.059 -0.154 0.000 0.903 85 L HN 0.219 nan 8.230 nan 0.000 0.435 86 A N -0.417 122.334 122.820 -0.116 0.000 1.929 86 A HA -0.098 4.225 4.320 0.005 0.000 0.216 86 A C 2.221 179.757 177.584 -0.081 0.000 1.176 86 A CA 1.662 53.642 52.037 -0.095 0.000 0.628 86 A CB -0.741 18.209 19.000 -0.084 0.000 0.816 86 A HN 0.485 nan 8.150 nan 0.000 0.444 87 I N -0.050 120.472 120.570 -0.081 0.000 2.208 87 I HA -0.309 3.864 4.170 0.005 0.000 0.245 87 I C 2.942 179.007 176.117 -0.086 0.000 1.097 87 I CA 1.173 62.428 61.300 -0.075 0.000 1.363 87 I CB -0.349 37.608 38.000 -0.071 0.000 1.051 87 I HN 0.357 nan 8.210 nan 0.000 0.413 88 A N 0.826 123.585 122.820 -0.103 0.000 1.898 88 A HA -0.174 4.149 4.320 0.005 0.000 0.216 88 A C 2.409 179.937 177.584 -0.092 0.000 1.181 88 A CA 1.329 53.301 52.037 -0.107 0.000 0.620 88 A CB -0.520 18.409 19.000 -0.119 0.000 0.819 88 A HN 0.294 nan 8.150 nan 0.000 0.442 89 R N -0.896 119.551 120.500 -0.089 0.000 2.083 89 R HA -0.141 4.202 4.340 0.005 0.000 0.237 89 R C 2.529 178.789 176.300 -0.067 0.000 1.137 89 R CA 1.602 57.655 56.100 -0.079 0.000 0.951 89 R CB -0.370 29.883 30.300 -0.078 0.000 0.851 89 R HN 0.575 nan 8.270 nan 0.000 0.434 90 R N 1.032 121.494 120.500 -0.063 0.000 2.117 90 R HA -0.187 4.156 4.340 0.005 0.000 0.243 90 R C 2.240 178.506 176.300 -0.057 0.000 1.143 90 R CA 1.779 57.846 56.100 -0.055 0.000 0.968 90 R CB -0.126 30.144 30.300 -0.050 0.000 0.863 90 R HN 0.097 nan 8.270 nan 0.000 0.444 91 R N -0.199 120.260 120.500 -0.069 0.000 2.119 91 R HA 0.023 4.366 4.340 0.005 0.000 0.222 91 R C 0.050 176.305 176.300 -0.075 0.000 1.088 91 R CA 1.152 57.206 56.100 -0.077 0.000 0.984 91 R CB 0.283 30.526 30.300 -0.095 0.000 0.884 91 R HN 0.204 nan 8.270 nan 0.000 0.447 92 N N 0.706 119.365 118.700 -0.069 0.000 2.696 92 N HA 0.127 4.870 4.740 0.005 0.000 0.308 92 N C -2.298 173.181 175.510 -0.052 0.000 1.915 92 N CA -0.950 52.064 53.050 -0.060 0.000 0.906 92 N CB 1.750 40.199 38.487 -0.063 0.000 1.284 92 N HN 0.230 nan 8.380 nan 0.000 0.488 93 P HA -0.045 nan 4.420 nan 0.000 0.222 93 P C 0.205 177.485 177.300 -0.033 0.000 1.147 93 P CA 1.176 64.252 63.100 -0.040 0.000 0.790 93 P CB 0.509 32.188 31.700 -0.035 0.000 0.780 94 D N -0.679 119.705 120.400 -0.027 0.000 2.349 94 D HA 0.218 4.861 4.640 0.005 0.000 0.214 94 D C 0.915 177.207 176.300 -0.015 0.000 1.063 94 D CA 0.065 54.055 54.000 -0.017 0.000 0.847 94 D CB 0.435 41.230 40.800 -0.008 0.000 0.933 94 D HN 0.151 nan 8.370 nan 0.000 0.513 95 A N 0.392 123.197 122.820 -0.025 0.000 2.282 95 A HA 0.526 4.849 4.320 0.005 0.000 0.319 95 A C 0.009 177.559 177.584 -0.058 0.000 1.121 95 A CA -0.474 51.549 52.037 -0.024 0.000 0.836 95 A CB 1.309 20.295 19.000 -0.024 0.000 1.146 95 A HN -0.041 nan 8.150 nan 0.000 0.494 96 V N 1.695 121.567 119.914 -0.071 0.000 2.432 96 V HA 0.367 4.490 4.120 0.005 0.000 0.275 96 V C -0.851 175.076 176.094 -0.277 0.000 1.043 96 V CA -0.155 62.041 62.300 -0.173 0.000 0.925 96 V CB 0.758 32.476 31.823 -0.176 0.000 0.985 96 V HN 0.610 nan 8.190 nan 0.000 0.466 97 L N 5.771 126.809 121.223 -0.309 0.000 2.376 97 L HA 0.543 4.886 4.340 0.005 0.000 0.275 97 L C -0.156 176.565 176.870 -0.249 0.000 0.987 97 L CA -0.359 54.327 54.840 -0.257 0.000 0.828 97 L CB 1.595 43.568 42.059 -0.143 0.000 1.249 97 L HN 0.572 nan 8.230 nan 0.000 0.409 98 H N 1.732 120.780 119.070 -0.036 0.000 2.463 98 H HA 0.264 4.823 4.556 0.005 0.000 0.332 98 H C -0.697 174.652 175.328 0.035 0.000 1.127 98 H CA -0.413 55.637 56.048 0.002 0.000 1.238 98 H CB 1.750 31.503 29.762 -0.016 0.000 1.478 98 H HN 0.596 nan 8.280 nan 0.000 0.499 99 H N 1.287 120.399 119.070 0.071 0.000 2.761 99 H HA 0.412 4.971 4.556 0.005 0.000 0.284 99 H C -0.279 175.062 175.328 0.021 0.000 1.105 99 H CA -0.447 55.612 56.048 0.018 0.000 1.352 99 H CB 0.106 29.877 29.762 0.014 0.000 1.423 99 H HN 0.905 nan 8.280 nan 0.000 0.464 100 G N 3.636 112.407 108.800 -0.048 0.000 2.488 100 G HA2 0.046 4.009 3.960 0.005 0.000 0.301 100 G HA3 0.046 4.009 3.960 0.005 0.000 0.301 100 G C -1.934 172.905 174.900 -0.102 0.000 1.339 100 G CA -0.693 44.337 45.100 -0.118 0.000 0.803 100 G HN 0.538 nan 8.290 nan 0.000 0.482 101 D N 0.122 120.491 120.400 -0.052 0.000 2.502 101 D HA 0.330 4.973 4.640 0.005 0.000 0.249 101 D C 1.667 178.003 176.300 0.061 0.000 1.092 101 D CA -0.710 53.285 54.000 -0.008 0.000 0.839 101 D CB 1.827 42.634 40.800 0.013 0.000 1.264 101 D HN 0.487 nan 8.370 nan 0.000 0.511 102 M N 2.389 122.016 119.600 0.045 0.000 2.549 102 M HA 0.019 4.502 4.480 0.005 0.000 0.260 102 M C 1.079 177.547 176.300 0.279 0.000 1.076 102 M CA 0.959 56.370 55.300 0.184 0.000 1.090 102 M CB 0.108 32.831 32.600 0.205 0.000 1.418 102 M HN 0.120 nan 8.290 nan 0.000 0.486 103 R N 1.270 121.858 120.500 0.147 0.000 2.193 103 R HA -0.040 4.303 4.340 0.005 0.000 0.213 103 R C 0.262 176.605 176.300 0.071 0.000 1.055 103 R CA 1.356 57.497 56.100 0.068 0.000 0.995 103 R CB 0.045 30.363 30.300 0.030 0.000 0.893 103 R HN 0.716 nan 8.270 nan 0.000 0.459 104 D N -1.070 119.420 120.400 0.151 0.000 2.704 104 D HA -0.037 4.606 4.640 0.005 0.000 0.291 104 D C -0.113 176.235 176.300 0.080 0.000 1.610 104 D CA -0.629 53.409 54.000 0.064 0.000 0.807 104 D CB -0.771 40.050 40.800 0.036 0.000 1.233 104 D HN 0.037 nan 8.370 nan 0.000 0.445 105 F N 0.151 120.088 119.950 -0.021 0.000 2.378 105 F HA 0.794 5.325 4.527 0.006 0.000 0.319 105 F C 0.055 175.882 175.800 0.045 0.000 1.155 105 F CA -1.121 56.858 58.000 -0.036 0.000 1.157 105 F CB 1.173 40.105 39.000 -0.112 0.000 1.252 105 F HN -0.135 nan 8.300 nan 0.000 0.550 106 S N 1.959 117.718 115.700 0.098 0.000 2.680 106 S HA 0.435 4.908 4.470 0.005 0.000 0.262 106 S C 0.020 174.737 174.600 0.193 0.000 1.138 106 S CA -0.679 57.589 58.200 0.115 0.000 1.072 106 S CB 0.436 63.650 63.200 0.023 0.000 1.097 106 S HN 0.773 nan 8.310 nan 0.000 0.468 107 L N 2.443 123.912 121.223 0.410 0.000 2.585 107 L HA 0.322 4.665 4.340 0.005 0.000 0.226 107 L C 1.711 178.669 176.870 0.146 0.000 1.113 107 L CA 0.290 55.260 54.840 0.217 0.000 0.876 107 L CB -0.263 41.973 42.059 0.295 0.000 1.072 107 L HN 0.895 nan 8.230 nan 0.000 0.468 108 G N 2.216 111.063 108.800 0.077 0.000 2.203 108 G HA2 -0.303 3.660 3.960 0.005 0.000 0.263 108 G HA3 -0.303 3.660 3.960 0.005 0.000 0.263 108 G C 0.278 175.160 174.900 -0.030 0.000 1.012 108 G CA 0.849 45.944 45.100 -0.008 0.000 0.749 108 G HN 0.603 nan 8.290 nan 0.000 0.512 109 R N -2.392 118.098 120.500 -0.018 0.000 2.716 109 R HA 0.776 5.119 4.340 0.005 0.000 0.271 109 R C -0.753 175.449 176.300 -0.164 0.000 1.028 109 R CA -1.264 54.766 56.100 -0.117 0.000 0.883 109 R CB 1.076 31.290 30.300 -0.142 0.000 1.250 109 R HN 0.158 nan 8.270 nan 0.000 0.465 110 R N 0.418 120.735 120.500 -0.305 0.000 2.892 110 R HA 0.602 4.945 4.340 0.005 0.000 0.265 110 R C -1.148 174.864 176.300 -0.479 0.000 1.025 110 R CA -0.678 55.306 56.100 -0.193 0.000 0.982 110 R CB 1.503 31.755 30.300 -0.080 0.000 1.185 110 R HN 0.352 nan 8.270 nan 0.000 0.484 111 F N -1.200 118.774 119.950 0.040 0.000 2.593 111 F HA 0.287 4.817 4.527 0.005 0.000 0.320 111 F C 1.165 176.960 175.800 -0.008 0.000 1.060 111 F CA -0.780 57.226 58.000 0.010 0.000 0.940 111 F CB 2.178 41.174 39.000 -0.006 0.000 1.268 111 F HN 0.446 nan 8.300 nan 0.000 0.475 112 S N 0.501 116.286 115.700 0.141 0.000 2.402 112 S HA 0.175 4.648 4.470 0.005 0.000 0.229 112 S C 0.524 175.151 174.600 0.045 0.000 1.021 112 S CA 1.033 59.282 58.200 0.081 0.000 0.974 112 S CB -0.109 63.140 63.200 0.081 0.000 0.800 112 S HN 0.630 nan 8.310 nan 0.000 0.484 113 A N 0.689 123.499 122.820 -0.015 0.000 2.449 113 A HA 0.705 5.028 4.320 0.005 0.000 0.302 113 A C -1.141 176.380 177.584 -0.105 0.000 1.048 113 A CA -0.540 51.446 52.037 -0.085 0.000 0.708 113 A CB 1.592 20.450 19.000 -0.238 0.000 1.274 113 A HN 0.061 nan 8.150 nan 0.000 0.410 114 V N 2.173 122.023 119.914 -0.107 0.000 2.483 114 V HA 0.677 4.800 4.120 0.005 0.000 0.297 114 V C 0.117 176.047 176.094 -0.273 0.000 1.027 114 V CA -0.108 62.057 62.300 -0.224 0.000 0.855 114 V CB 1.709 33.436 31.823 -0.160 0.000 0.995 114 V HN 1.156 nan 8.190 nan 0.000 0.424 115 T N 0.587 114.935 114.554 -0.345 0.000 2.912 115 T HA 0.670 5.023 4.350 0.005 0.000 0.288 115 T C -0.687 173.803 174.700 -0.350 0.000 1.030 115 T CA -0.800 61.132 62.100 -0.280 0.000 1.020 115 T CB 1.808 70.535 68.868 -0.234 0.000 1.056 115 T HN 0.733 nan 8.240 nan 0.000 0.480 116 C N 5.138 124.307 119.300 -0.219 0.000 2.679 116 C HA 0.670 5.133 4.460 0.005 0.000 0.354 116 C C -0.875 174.105 174.990 -0.015 0.000 1.067 116 C CA -0.677 58.250 59.018 -0.153 0.000 1.317 116 C CB -0.259 27.423 27.740 -0.098 0.000 1.843 116 C HN 0.947 nan 8.230 nan 0.000 0.459 117 M N 4.716 124.310 119.600 -0.011 0.000 2.654 117 M HA 0.526 5.009 4.480 0.005 0.000 0.310 117 M C 0.411 176.852 176.300 0.235 0.000 1.211 117 M CA -0.887 54.443 55.300 0.049 0.000 0.947 117 M CB 0.538 33.057 32.600 -0.134 0.000 1.647 117 M HN 0.733 nan 8.290 nan 0.000 0.481 118 F N 1.457 121.436 119.950 0.047 0.000 3.091 118 F HA -0.313 4.217 4.527 0.005 0.000 0.288 118 F C 0.431 176.289 175.800 0.096 0.000 0.907 118 F CA 1.052 59.091 58.000 0.065 0.000 1.028 118 F CB -2.054 37.001 39.000 0.093 0.000 1.022 118 F HN 0.810 nan 8.300 nan 0.000 0.665 119 S N -1.912 113.878 115.700 0.150 0.000 3.586 119 S HA -0.267 4.206 4.470 0.005 0.000 0.309 119 S C 1.366 176.008 174.600 0.070 0.000 1.195 119 S CA 0.908 59.197 58.200 0.147 0.000 0.895 119 S CB -1.793 61.559 63.200 0.254 0.000 0.983 119 S HN 0.692 nan 8.310 nan 0.000 0.563 120 S N 0.693 116.433 115.700 0.068 0.000 2.400 120 S HA -0.085 4.388 4.470 0.005 0.000 0.232 120 S C 1.692 176.351 174.600 0.097 0.000 1.025 120 S CA 1.319 59.536 58.200 0.029 0.000 0.993 120 S CB -0.259 62.950 63.200 0.016 0.000 0.808 120 S HN 0.618 nan 8.310 nan 0.000 0.478 121 I N 2.202 122.890 120.570 0.195 0.000 2.530 121 I HA -0.127 4.046 4.170 0.005 0.000 0.257 121 I C 2.019 178.336 176.117 0.332 0.000 1.179 121 I CA 0.952 62.417 61.300 0.275 0.000 1.440 121 I CB -0.538 37.687 38.000 0.375 0.000 1.087 121 I HN 0.299 nan 8.210 nan 0.000 0.440 122 G N -0.124 108.842 108.800 0.277 0.000 2.776 122 G HA2 -0.176 3.787 3.960 0.005 0.000 0.209 122 G HA3 -0.176 3.787 3.960 0.005 0.000 0.209 122 G C 1.350 176.262 174.900 0.020 0.000 1.145 122 G CA 0.221 45.436 45.100 0.192 0.000 0.791 122 G HN 0.404 nan 8.290 nan 0.000 0.530 123 N N 0.148 118.878 118.700 0.050 0.000 2.459 123 N HA 0.042 4.785 4.740 0.005 0.000 0.181 123 N C 0.834 176.391 175.510 0.078 0.000 1.046 123 N CA 0.159 53.233 53.050 0.040 0.000 0.904 123 N CB 0.212 38.734 38.487 0.058 0.000 0.964 123 N HN 0.307 nan 8.380 nan 0.000 0.444 124 L N 0.896 122.215 121.223 0.160 0.000 2.452 124 L HA 0.323 4.666 4.340 0.005 0.000 0.267 124 L C 0.371 177.363 176.870 0.205 0.000 1.188 124 L CA -0.459 54.498 54.840 0.195 0.000 0.821 124 L CB 0.659 42.855 42.059 0.228 0.000 1.102 124 L HN -0.065 nan 8.230 nan 0.000 0.470 125 A N 1.621 124.533 122.820 0.153 0.000 2.359 125 A HA 0.774 5.097 4.320 0.005 0.000 0.303 125 A C -0.028 177.635 177.584 0.133 0.000 1.066 125 A CA 0.074 52.151 52.037 0.067 0.000 0.730 125 A CB 1.408 20.407 19.000 -0.002 0.000 1.211 125 A HN 0.982 nan 8.150 nan 0.000 0.439 126 G N 1.124 110.040 108.800 0.194 0.000 2.712 126 G HA2 0.087 4.050 3.960 0.005 0.000 0.686 126 G HA3 0.087 4.050 3.960 0.005 0.000 0.686 126 G C 0.208 175.237 174.900 0.215 0.000 1.181 126 G CA 0.274 45.480 45.100 0.176 0.000 0.762 126 G HN 1.188 nan 8.290 nan 0.000 0.641 127 Q N 0.709 120.577 119.800 0.113 0.000 2.197 127 Q HA 0.024 4.367 4.340 0.005 0.000 0.207 127 Q C 2.879 178.839 176.000 -0.065 0.000 0.984 127 Q CA 3.595 59.386 55.803 -0.020 0.000 0.869 127 Q CB -0.397 28.325 28.738 -0.026 0.000 0.906 127 Q HN 1.550 nan 8.270 nan 0.000 0.426 128 A N 0.107 122.910 122.820 -0.028 0.000 1.897 128 A HA -0.156 4.167 4.320 0.005 0.000 0.215 128 A C 1.907 179.451 177.584 -0.067 0.000 1.181 128 A CA 1.385 53.392 52.037 -0.050 0.000 0.620 128 A CB -0.484 18.497 19.000 -0.031 0.000 0.821 128 A HN 0.493 nan 8.150 nan 0.000 0.443 129 E N -0.673 119.506 120.200 -0.034 0.000 2.118 129 E HA -0.206 4.148 4.350 0.005 0.000 0.195 129 E C 1.915 178.447 176.600 -0.112 0.000 0.992 129 E CA 1.313 57.691 56.400 -0.037 0.000 0.804 129 E CB -0.246 29.472 29.700 0.030 0.000 0.741 129 E HN 0.502 nan 8.360 nan 0.000 0.458 130 L N 1.453 122.566 121.223 -0.183 0.000 2.109 130 L HA -0.128 4.215 4.340 0.005 0.000 0.207 130 L C 1.520 178.181 176.870 -0.348 0.000 1.086 130 L CA 1.769 56.380 54.840 -0.382 0.000 0.760 130 L CB -0.165 41.416 42.059 -0.797 0.000 0.910 130 L HN -0.087 nan 8.230 nan 0.000 0.437 131 D N -0.030 120.212 120.400 -0.264 0.000 2.097 131 D HA -0.129 4.514 4.640 0.005 0.000 0.197 131 D C 2.250 178.407 176.300 -0.238 0.000 0.984 131 D CA 1.516 55.376 54.000 -0.234 0.000 0.826 131 D CB -0.274 40.429 40.800 -0.161 0.000 0.973 131 D HN 0.448 nan 8.370 nan 0.000 0.460 132 A N 1.083 123.787 122.820 -0.194 0.000 1.917 132 A HA -0.158 4.165 4.320 0.005 0.000 0.219 132 A C 2.304 179.736 177.584 -0.252 0.000 1.182 132 A CA 2.654 54.586 52.037 -0.176 0.000 0.633 132 A CB -0.807 18.125 19.000 -0.115 0.000 0.819 132 A HN 0.258 nan 8.150 nan 0.000 0.448 133 A N -1.025 121.595 122.820 -0.333 0.000 1.930 133 A HA 0.071 4.394 4.320 0.005 0.000 0.217 133 A C 2.037 179.005 177.584 -1.026 0.000 1.175 133 A CA 1.394 53.104 52.037 -0.546 0.000 0.627 133 A CB -0.382 18.342 19.000 -0.460 0.000 0.815 133 A HN 0.395 nan 8.150 nan 0.000 0.443 134 L N -0.214 120.526 121.223 -0.805 0.000 2.217 134 L HA -0.083 4.260 4.340 0.005 0.000 0.211 134 L C 2.512 179.106 176.870 -0.460 0.000 1.107 134 L CA 1.664 56.027 54.840 -0.795 0.000 0.783 134 L CB -0.932 40.748 42.059 -0.631 0.000 0.919 134 L HN 0.539 nan 8.230 nan 0.000 0.442 135 E N 0.320 120.315 120.200 -0.342 0.000 2.047 135 E HA -0.210 4.143 4.350 0.005 0.000 0.191 135 E C 2.118 178.627 176.600 -0.152 0.000 0.987 135 E CA 0.720 56.998 56.400 -0.204 0.000 0.799 135 E CB 0.210 29.808 29.700 -0.169 0.000 0.752 135 E HN 0.212 nan 8.360 nan 0.000 0.449 136 R N 0.401 120.788 120.500 -0.188 0.000 2.113 136 R HA -0.161 4.182 4.340 0.005 0.000 0.244 136 R C 2.305 178.724 176.300 0.197 0.000 1.142 136 R CA 1.146 57.169 56.100 -0.127 0.000 0.953 136 R CB -1.450 28.708 30.300 -0.237 0.000 0.860 136 R HN 0.281 nan 8.270 nan 0.000 0.438 137 F N 0.324 120.281 119.950 0.012 0.000 2.171 137 F HA 0.013 4.543 4.527 0.005 0.000 0.300 137 F C 2.366 178.195 175.800 0.048 0.000 1.090 137 F CA 0.540 58.577 58.000 0.061 0.000 1.293 137 F CB -1.374 37.602 39.000 -0.039 0.000 1.013 137 F HN 0.084 nan 8.300 nan 0.000 0.486 138 A N -0.130 122.778 122.820 0.146 0.000 2.016 138 A HA 0.184 4.507 4.320 0.005 0.000 0.217 138 A C 2.356 179.965 177.584 0.043 0.000 1.162 138 A CA 1.103 53.179 52.037 0.064 0.000 0.662 138 A CB -1.009 17.982 19.000 -0.015 0.000 0.812 138 A HN 0.231 nan 8.150 nan 0.000 0.450 139 A N -1.312 121.522 122.820 0.023 0.000 2.172 139 A HA -0.060 4.263 4.320 0.005 0.000 0.216 139 A C 1.494 178.944 177.584 -0.223 0.000 1.154 139 A CA 1.580 53.557 52.037 -0.100 0.000 0.701 139 A CB -0.590 18.308 19.000 -0.169 0.000 0.789 139 A HN 0.646 nan 8.150 nan 0.000 0.465 140 H N -2.603 116.508 119.070 0.069 0.000 2.784 140 H HA 0.392 4.951 4.556 0.005 0.000 0.273 140 H C -0.235 175.232 175.328 0.232 0.000 1.112 140 H CA -0.084 56.075 56.048 0.185 0.000 1.162 140 H CB 0.664 30.603 29.762 0.295 0.000 1.586 140 H HN 0.176 nan 8.280 nan 0.000 0.548 141 V N 1.644 121.676 119.914 0.197 0.000 2.472 141 V HA 0.240 4.363 4.120 0.005 0.000 0.290 141 V C 0.000 176.143 176.094 0.081 0.000 1.037 141 V CA -0.788 61.605 62.300 0.156 0.000 0.908 141 V CB 0.966 32.862 31.823 0.122 0.000 0.985 141 V HN 0.229 nan 8.190 nan 0.000 0.454 142 L N 8.263 129.528 121.223 0.069 0.000 2.476 142 L HA 0.278 4.621 4.340 0.005 0.000 0.264 142 L C -1.028 175.862 176.870 0.033 0.000 1.224 142 L CA -1.171 53.686 54.840 0.029 0.000 0.821 142 L CB 0.510 42.582 42.059 0.022 0.000 1.101 142 L HN 0.530 nan 8.230 nan 0.000 0.488 143 P HA -0.143 nan 4.420 nan 0.000 0.220 143 P C 0.144 177.464 177.300 0.033 0.000 1.148 143 P CA 1.178 64.291 63.100 0.021 0.000 0.803 143 P CB -0.018 31.689 31.700 0.011 0.000 0.782 144 D N -1.288 119.135 120.400 0.039 0.000 2.559 144 D HA 0.219 4.862 4.640 0.005 0.000 0.234 144 D C 0.909 177.248 176.300 0.066 0.000 1.226 144 D CA -0.485 53.545 54.000 0.051 0.000 0.830 144 D CB -0.182 40.647 40.800 0.048 0.000 1.028 144 D HN 0.005 nan 8.370 nan 0.000 0.492 145 G N -0.559 108.280 108.800 0.065 0.000 2.857 145 G HA2 0.596 4.560 3.960 0.005 0.000 0.217 145 G HA3 0.596 4.560 3.960 0.005 0.000 0.217 145 G C -1.053 173.889 174.900 0.070 0.000 1.357 145 G CA -0.715 44.431 45.100 0.076 0.000 1.033 145 G HN 0.209 nan 8.290 nan 0.000 0.571 146 V N -1.176 118.777 119.914 0.066 0.000 2.932 146 V HA 0.603 4.726 4.120 0.005 0.000 0.307 146 V C -1.190 174.941 176.094 0.063 0.000 1.147 146 V CA -0.616 61.715 62.300 0.051 0.000 0.951 146 V CB 2.073 33.923 31.823 0.045 0.000 1.031 146 V HN 0.544 nan 8.190 nan 0.000 0.426 147 V N 6.284 126.264 119.914 0.111 0.000 2.483 147 V HA 0.655 4.778 4.120 0.005 0.000 0.295 147 V C -0.464 175.760 176.094 0.217 0.000 1.035 147 V CA -0.420 61.966 62.300 0.143 0.000 0.896 147 V CB 1.886 33.821 31.823 0.187 0.000 0.986 147 V HN 0.685 nan 8.190 nan 0.000 0.447 148 V N 5.183 125.184 119.914 0.146 0.000 2.531 148 V HA 0.569 4.692 4.120 0.005 0.000 0.301 148 V C -0.564 175.653 176.094 0.205 0.000 1.034 148 V CA -0.572 61.831 62.300 0.172 0.000 0.865 148 V CB 2.017 33.871 31.823 0.053 0.000 0.995 148 V HN 0.573 nan 8.190 nan 0.000 0.424 149 V N 3.733 123.864 119.914 0.361 0.000 2.483 149 V HA 0.411 4.534 4.120 0.005 0.000 0.297 149 V C -0.158 176.108 176.094 0.287 0.000 1.027 149 V CA -0.614 61.899 62.300 0.355 0.000 0.855 149 V CB 1.916 34.076 31.823 0.562 0.000 0.995 149 V HN 0.972 nan 8.190 nan 0.000 0.424 150 E N 7.860 128.163 120.200 0.172 0.000 2.130 150 E HA 0.371 4.724 4.350 0.005 0.000 0.284 150 E C -2.374 174.306 176.600 0.133 0.000 1.018 150 E CA -1.797 54.664 56.400 0.101 0.000 0.817 150 E CB 1.605 31.340 29.700 0.059 0.000 1.078 150 E HN 0.436 nan 8.360 nan 0.000 0.396 151 P HA -0.016 nan 4.420 nan 0.000 0.276 151 P C -0.249 177.141 177.300 0.149 0.000 1.261 151 P CA -0.560 62.585 63.100 0.075 0.000 0.800 151 P CB 0.686 32.290 31.700 -0.161 0.000 1.066 152 W N 0.927 122.306 121.300 0.131 0.000 1.924 152 W HA 0.112 4.775 4.660 0.005 0.000 0.363 152 W C -0.255 176.198 176.519 -0.110 0.000 1.435 152 W CA -0.702 56.631 57.345 -0.021 0.000 1.497 152 W CB 0.227 29.773 29.460 0.142 0.000 1.263 152 W HN 0.315 nan 8.180 nan 0.000 0.667 153 W N 1.949 122.788 121.300 -0.769 0.000 2.209 153 W HA -0.019 4.644 4.660 0.005 0.000 0.344 153 W C -0.107 176.344 176.519 -0.113 0.000 1.285 153 W CA -0.540 56.421 57.345 -0.640 0.000 1.267 153 W CB -0.244 28.745 29.460 -0.785 0.000 1.167 153 W HN -0.096 nan 8.180 nan 0.000 0.574 154 F N 2.453 122.587 119.950 0.308 0.000 2.380 154 F HA 0.186 4.717 4.527 0.005 0.000 0.325 154 F C -0.964 174.972 175.800 0.227 0.000 1.136 154 F CA -2.985 55.175 58.000 0.266 0.000 1.171 154 F CB -0.701 38.418 39.000 0.198 0.000 1.230 154 F HN 0.120 nan 8.300 nan 0.000 0.554 155 P HA -0.181 nan 4.420 nan 0.000 0.216 155 P C 1.136 178.588 177.300 0.252 0.000 1.150 155 P CA 1.819 65.079 63.100 0.267 0.000 0.843 155 P CB 0.093 31.902 31.700 0.183 0.000 0.787 156 E N -0.673 119.676 120.200 0.249 0.000 2.371 156 E HA -0.069 4.284 4.350 0.005 0.000 0.194 156 E C 0.895 177.582 176.600 0.145 0.000 1.012 156 E CA 0.830 57.334 56.400 0.174 0.000 0.860 156 E CB -0.866 28.922 29.700 0.147 0.000 0.811 156 E HN 0.432 nan 8.360 nan 0.000 0.502 157 N N 0.372 119.183 118.700 0.185 0.000 2.181 157 N HA -0.021 4.722 4.740 0.005 0.000 0.207 157 N C 0.069 175.490 175.510 -0.148 0.000 1.182 157 N CA -0.596 52.486 53.050 0.053 0.000 0.893 157 N CB -0.620 37.946 38.487 0.131 0.000 1.032 157 N HN 0.015 nan 8.380 nan 0.000 0.513 158 F N 3.624 123.444 119.950 -0.216 0.000 2.607 158 F HA 0.228 4.758 4.527 0.005 0.000 0.374 158 F C 0.355 175.912 175.800 -0.405 0.000 1.104 158 F CA -0.222 57.495 58.000 -0.473 0.000 1.296 158 F CB 0.590 39.473 39.000 -0.194 0.000 1.085 158 F HN 0.089 nan 8.300 nan 0.000 0.584 159 T N 6.480 120.236 114.554 -1.329 0.000 2.832 159 T HA 0.468 4.821 4.350 0.005 0.000 0.313 159 T C -2.734 171.181 174.700 -1.309 0.000 1.035 159 T CA -2.118 59.368 62.100 -1.023 0.000 0.950 159 T CB 0.483 68.982 68.868 -0.614 0.000 0.984 159 T HN 0.392 nan 8.240 nan 0.000 0.486 160 P HA 0.363 nan 4.420 nan 0.000 0.271 160 P C 1.124 178.252 177.300 -0.286 0.000 1.218 160 P CA 0.611 63.375 63.100 -0.560 0.000 0.780 160 P CB 0.599 32.226 31.700 -0.122 0.000 0.901 161 G N 0.886 109.568 108.800 -0.196 0.000 2.175 161 G HA2 -0.287 3.676 3.960 0.005 0.000 0.244 161 G HA3 -0.287 3.676 3.960 0.005 0.000 0.244 161 G C -0.132 174.649 174.900 -0.197 0.000 0.982 161 G CA -0.175 44.833 45.100 -0.153 0.000 0.641 161 G HN 0.606 nan 8.290 nan 0.000 0.527 162 Y N 1.324 121.434 120.300 -0.317 0.000 2.632 162 Y HA 0.416 4.969 4.550 0.006 0.000 0.329 162 Y C 0.410 176.219 175.900 -0.151 0.000 1.174 162 Y CA 0.220 58.188 58.100 -0.220 0.000 1.469 162 Y CB 0.768 39.089 38.460 -0.232 0.000 1.242 162 Y HN 0.152 nan 8.280 nan 0.000 0.540 163 V N 6.662 126.196 119.914 -0.634 0.000 2.459 163 V HA 0.737 4.860 4.120 0.005 0.000 0.295 163 V C -0.135 175.616 176.094 -0.571 0.000 1.029 163 V CA -0.625 61.441 62.300 -0.389 0.000 0.874 163 V CB 1.094 32.807 31.823 -0.183 0.000 0.985 163 V HN 0.944 nan 8.190 nan 0.000 0.438 164 A N 3.838 126.576 122.820 -0.136 0.000 2.340 164 A HA 1.005 5.328 4.320 0.005 0.000 0.331 164 A C -0.205 177.375 177.584 -0.006 0.000 1.140 164 A CA -0.305 51.730 52.037 -0.004 0.000 0.801 164 A CB 1.624 20.766 19.000 0.237 0.000 1.234 164 A HN 1.522 nan 8.150 nan 0.000 0.469 165 A N 0.685 123.502 122.820 -0.006 0.000 2.459 165 A HA 0.848 5.171 4.320 0.005 0.000 0.296 165 A C -0.246 177.342 177.584 0.008 0.000 1.039 165 A CA 0.143 52.175 52.037 -0.007 0.000 0.698 165 A CB 1.346 20.334 19.000 -0.020 0.000 1.261 165 A HN 2.299 nan 8.150 nan 0.000 0.405 166 G N 0.081 108.887 108.800 0.009 0.000 2.673 166 G HA2 0.659 4.622 3.960 0.005 0.000 0.292 166 G HA3 0.659 4.622 3.960 0.005 0.000 0.292 166 G C -1.150 173.764 174.900 0.023 0.000 1.450 166 G CA -0.350 44.762 45.100 0.019 0.000 0.837 166 G HN 0.786 nan 8.290 nan 0.000 0.505 167 T N -0.221 114.350 114.554 0.029 0.000 2.876 167 T HA 0.715 5.069 4.350 0.005 0.000 0.289 167 T C -1.072 173.650 174.700 0.036 0.000 1.014 167 T CA -0.541 61.581 62.100 0.037 0.000 0.986 167 T CB 1.827 70.715 68.868 0.034 0.000 1.021 167 T HN 1.049 nan 8.240 nan 0.000 0.458 168 V N 2.246 122.186 119.914 0.042 0.000 3.049 168 V HA 0.678 4.801 4.120 0.005 0.000 0.309 168 V C -1.682 174.435 176.094 0.038 0.000 1.148 168 V CA -0.679 61.643 62.300 0.037 0.000 0.990 168 V CB 2.386 34.231 31.823 0.038 0.000 1.039 168 V HN 0.944 nan 8.190 nan 0.000 0.430 169 E N 3.234 123.453 120.200 0.032 0.000 2.234 169 E HA 0.817 5.170 4.350 0.005 0.000 0.266 169 E C -1.004 175.612 176.600 0.026 0.000 0.877 169 E CA -0.638 55.779 56.400 0.030 0.000 0.758 169 E CB 2.146 31.861 29.700 0.026 0.000 1.170 169 E HN 1.060 nan 8.360 nan 0.000 0.415 170 A N 1.323 124.157 122.820 0.024 0.000 2.488 170 A HA 0.636 4.959 4.320 0.005 0.000 0.295 170 A C 0.417 178.011 177.584 0.016 0.000 1.045 170 A CA -0.059 51.989 52.037 0.020 0.000 0.703 170 A CB 1.215 20.227 19.000 0.020 0.000 1.271 170 A HN 0.785 nan 8.150 nan 0.000 0.400 171 G N 0.778 109.586 108.800 0.014 0.000 2.179 171 G HA2 0.173 4.136 3.960 0.005 0.000 0.257 171 G HA3 0.173 4.136 3.960 0.005 0.000 0.257 171 G C 1.722 176.630 174.900 0.013 0.000 1.010 171 G CA 1.401 46.507 45.100 0.011 0.000 0.736 171 G HN 2.933 nan 8.290 nan 0.000 0.513 172 G N -2.682 106.127 108.800 0.015 0.000 2.179 172 G HA2 -0.052 3.911 3.960 0.005 0.000 0.260 172 G HA3 -0.052 3.911 3.960 0.005 0.000 0.260 172 G C 0.308 175.221 174.900 0.021 0.000 0.977 172 G CA 0.975 46.086 45.100 0.017 0.000 0.641 172 G HN 1.674 nan 8.290 nan 0.000 0.533 173 T N 1.308 115.876 114.554 0.023 0.000 2.823 173 T HA 0.614 4.967 4.350 0.005 0.000 0.279 173 T C 0.065 174.786 174.700 0.035 0.000 0.998 173 T CA 0.168 62.286 62.100 0.030 0.000 0.994 173 T CB 1.795 70.679 68.868 0.026 0.000 0.960 173 T HN 0.186 nan 8.240 nan 0.000 0.448 174 T N 2.633 117.213 114.554 0.044 0.000 2.795 174 T HA 0.551 4.904 4.350 0.005 0.000 0.282 174 T C -0.375 174.365 174.700 0.067 0.000 0.980 174 T CA -0.526 61.604 62.100 0.050 0.000 1.012 174 T CB 0.955 69.853 68.868 0.049 0.000 0.936 174 T HN 0.314 nan 8.240 nan 0.000 0.457 175 V N 3.739 123.696 119.914 0.072 0.000 2.443 175 V HA 0.425 4.548 4.120 0.005 0.000 0.293 175 V C 0.092 176.252 176.094 0.110 0.000 1.021 175 V CA -0.743 61.619 62.300 0.104 0.000 0.848 175 V CB 1.899 33.781 31.823 0.097 0.000 0.998 175 V HN 0.970 nan 8.190 nan 0.000 0.424 176 T N 5.728 120.360 114.554 0.129 0.000 2.794 176 T HA 0.549 4.902 4.350 0.005 0.000 0.280 176 T C -0.239 174.506 174.700 0.075 0.000 0.987 176 T CA -0.458 61.696 62.100 0.091 0.000 0.993 176 T CB 1.197 70.111 68.868 0.077 0.000 0.939 176 T HN 0.666 nan 8.240 nan 0.000 0.449 177 R N 2.415 122.907 120.500 -0.013 0.000 2.534 177 R HA 0.722 5.065 4.340 0.005 0.000 0.301 177 R C -1.909 174.313 176.300 -0.130 0.000 0.961 177 R CA -0.561 55.412 56.100 -0.211 0.000 0.871 177 R CB 1.148 31.287 30.300 -0.268 0.000 1.170 177 R HN 0.455 nan 8.270 nan 0.000 0.446 178 V N 3.256 123.088 119.914 -0.136 0.000 2.686 178 V HA 0.408 4.531 4.120 0.005 0.000 0.306 178 V C -0.664 175.434 176.094 0.006 0.000 1.065 178 V CA -0.723 61.557 62.300 -0.032 0.000 0.894 178 V CB 1.948 33.772 31.823 0.002 0.000 1.004 178 V HN 0.967 nan 8.190 nan 0.000 0.424 179 S N 3.150 118.887 115.700 0.062 0.000 2.566 179 S HA 0.748 5.221 4.470 0.005 0.000 0.298 179 S C -1.035 173.682 174.600 0.193 0.000 1.083 179 S CA -0.645 57.641 58.200 0.144 0.000 0.978 179 S CB 2.141 65.450 63.200 0.182 0.000 1.073 179 S HN 0.912 nan 8.310 nan 0.000 0.491 180 H N 0.763 119.917 119.070 0.140 0.000 2.679 180 H HA 0.621 5.180 4.556 0.005 0.000 0.360 180 H C -1.617 173.836 175.328 0.209 0.000 1.105 180 H CA -0.483 55.647 56.048 0.137 0.000 1.196 180 H CB 2.082 31.893 29.762 0.081 0.000 1.636 180 H HN 0.678 nan 8.280 nan 0.000 0.531 181 S N 2.432 117.931 115.700 -0.335 0.000 2.532 181 S HA 0.430 4.903 4.470 0.005 0.000 0.299 181 S C -0.885 173.737 174.600 0.036 0.000 1.105 181 S CA -0.699 57.560 58.200 0.098 0.000 1.018 181 S CB 1.466 64.903 63.200 0.395 0.000 1.021 181 S HN 0.736 nan 8.310 nan 0.000 0.483 182 S N 1.860 117.730 115.700 0.284 0.000 2.599 182 S HA 0.704 5.177 4.470 0.005 0.000 0.294 182 S C -0.749 174.085 174.600 0.389 0.000 1.094 182 S CA -1.136 57.250 58.200 0.311 0.000 0.931 182 S CB 1.378 64.760 63.200 0.304 0.000 1.093 182 S HN 0.532 nan 8.310 nan 0.000 0.488 183 R N 1.203 121.933 120.500 0.384 0.000 2.248 183 R HA 0.278 4.621 4.340 0.005 0.000 0.337 183 R C -0.317 176.079 176.300 0.161 0.000 1.085 183 R CA 0.109 56.393 56.100 0.307 0.000 0.934 183 R CB -0.228 30.263 30.300 0.319 0.000 1.034 183 R HN 0.869 nan 8.270 nan 0.000 0.465 184 E N 4.037 124.296 120.200 0.098 0.000 2.884 184 E HA 0.293 4.646 4.350 0.005 0.000 0.221 184 E C 0.065 176.687 176.600 0.037 0.000 1.137 184 E CA 0.195 56.636 56.400 0.068 0.000 1.160 184 E CB -0.097 29.637 29.700 0.056 0.000 1.385 184 E HN 0.941 nan 8.360 nan 0.000 0.442 185 G N 3.017 111.844 108.800 0.045 0.000 2.527 185 G HA2 -0.378 3.585 3.960 0.005 0.000 0.262 185 G HA3 -0.378 3.585 3.960 0.005 0.000 0.262 185 G C 0.414 175.324 174.900 0.016 0.000 1.153 185 G CA 0.182 45.297 45.100 0.026 0.000 0.954 185 G HN 0.565 nan 8.290 nan 0.000 0.552 186 E N 1.159 121.350 120.200 -0.014 0.000 2.394 186 E HA 0.604 4.957 4.350 0.005 0.000 0.191 186 E C 0.556 177.108 176.600 -0.081 0.000 1.044 186 E CA 0.536 56.914 56.400 -0.038 0.000 0.939 186 E CB 0.287 29.950 29.700 -0.062 0.000 1.089 186 E HN 1.482 nan 8.360 nan 0.000 0.456 187 A N 0.238 123.018 122.820 -0.067 0.000 2.569 187 A HA 0.575 4.898 4.320 0.005 0.000 0.290 187 A C -0.604 176.922 177.584 -0.097 0.000 1.136 187 A CA -0.761 51.217 52.037 -0.097 0.000 0.710 187 A CB 1.771 20.696 19.000 -0.126 0.000 1.303 187 A HN 0.084 nan 8.150 nan 0.000 0.413 188 T N 1.298 115.776 114.554 -0.127 0.000 2.771 188 T HA 0.448 4.801 4.350 0.005 0.000 0.291 188 T C 0.087 174.775 174.700 -0.020 0.000 0.954 188 T CA -0.083 61.925 62.100 -0.153 0.000 1.045 188 T CB 0.442 69.280 68.868 -0.051 0.000 0.917 188 T HN 0.561 nan 8.240 nan 0.000 0.484 189 R N 3.749 124.293 120.500 0.074 0.000 2.210 189 R HA 0.435 4.778 4.340 0.005 0.000 0.338 189 R C -0.862 175.545 176.300 0.180 0.000 1.062 189 R CA -0.595 55.568 56.100 0.106 0.000 0.902 189 R CB -0.519 29.855 30.300 0.124 0.000 1.050 189 R HN 0.698 nan 8.270 nan 0.000 0.461 190 I N 2.884 123.552 120.570 0.164 0.000 2.362 190 I HA 0.343 4.516 4.170 0.005 0.000 0.289 190 I C -0.783 175.453 176.117 0.198 0.000 0.994 190 I CA -0.548 60.888 61.300 0.227 0.000 1.158 190 I CB 1.062 39.212 38.000 0.251 0.000 1.315 190 I HN 0.700 nan 8.210 nan 0.000 0.451 191 E N 6.843 127.177 120.200 0.225 0.000 2.158 191 E HA 0.549 4.902 4.350 0.005 0.000 0.271 191 E C -1.763 174.971 176.600 0.223 0.000 0.911 191 E CA -0.690 55.826 56.400 0.194 0.000 0.767 191 E CB 1.749 31.587 29.700 0.230 0.000 1.120 191 E HN 0.465 nan 8.360 nan 0.000 0.405 192 V N 4.906 124.909 119.914 0.148 0.000 2.540 192 V HA 0.370 4.493 4.120 0.005 0.000 0.302 192 V C -0.436 175.651 176.094 -0.013 0.000 1.035 192 V CA -0.814 61.530 62.300 0.072 0.000 0.873 192 V CB 1.625 33.465 31.823 0.027 0.000 0.992 192 V HN 0.728 nan 8.190 nan 0.000 0.428 193 H N 3.075 122.079 119.070 -0.110 0.000 2.569 193 H HA 0.606 5.164 4.556 0.004 0.000 0.357 193 H C -1.631 173.585 175.328 -0.186 0.000 1.153 193 H CA -0.367 55.675 56.048 -0.011 0.000 1.193 193 H CB 2.516 32.372 29.762 0.156 0.000 1.602 193 H HN 0.596 nan 8.280 nan 0.000 0.523 194 Y N 1.134 121.526 120.300 0.152 0.000 2.462 194 Y HA 0.387 4.940 4.550 0.004 0.000 0.346 194 Y C -0.393 175.651 175.900 0.240 0.000 0.976 194 Y CA -0.816 57.378 58.100 0.157 0.000 1.044 194 Y CB 1.988 40.508 38.460 0.101 0.000 1.230 194 Y HN 0.249 nan 8.280 nan 0.000 0.455 195 L N 3.646 125.081 121.223 0.353 0.000 2.362 195 L HA 0.785 5.128 4.340 0.005 0.000 0.275 195 L C -1.213 175.804 176.870 0.246 0.000 0.998 195 L CA -1.064 53.958 54.840 0.302 0.000 0.820 195 L CB 1.933 44.119 42.059 0.213 0.000 1.270 195 L HN 0.329 nan 8.230 nan 0.000 0.415 196 V N 2.031 122.091 119.914 0.244 0.000 2.531 196 V HA 0.885 5.008 4.120 0.005 0.000 0.301 196 V C -0.316 175.861 176.094 0.138 0.000 1.034 196 V CA -0.444 61.961 62.300 0.175 0.000 0.865 196 V CB 1.696 33.624 31.823 0.175 0.000 0.995 196 V HN 0.864 nan 8.190 nan 0.000 0.424 197 A N 3.151 126.028 122.820 0.096 0.000 2.520 197 A HA 1.022 5.345 4.320 0.005 0.000 0.298 197 A C -0.284 177.333 177.584 0.055 0.000 1.051 197 A CA -0.045 52.036 52.037 0.073 0.000 0.690 197 A CB 2.184 21.223 19.000 0.065 0.000 1.281 197 A HN 1.405 nan 8.150 nan 0.000 0.402 198 G N 0.666 109.493 108.800 0.046 0.000 2.698 198 G HA2 0.619 4.582 3.960 0.005 0.000 0.293 198 G HA3 0.619 4.582 3.960 0.005 0.000 0.293 198 G C -2.508 172.410 174.900 0.030 0.000 1.437 198 G CA -0.964 44.157 45.100 0.035 0.000 0.852 198 G HN 0.310 nan 8.290 nan 0.000 0.499 199 P HA -0.046 nan 4.420 nan 0.000 0.215 199 P C 0.735 178.047 177.300 0.020 0.000 1.153 199 P CA 1.208 64.320 63.100 0.020 0.000 0.853 199 P CB 0.388 32.098 31.700 0.017 0.000 0.788 200 D N -0.980 119.432 120.400 0.019 0.000 2.271 200 D HA -0.037 4.606 4.640 0.005 0.000 0.206 200 D C 2.022 178.335 176.300 0.021 0.000 0.967 200 D CA 0.703 54.714 54.000 0.018 0.000 0.867 200 D CB -0.209 40.600 40.800 0.015 0.000 0.960 200 D HN 0.383 nan 8.370 nan 0.000 0.509 201 R N 0.490 121.005 120.500 0.026 0.000 2.290 201 R HA 0.316 4.659 4.340 0.005 0.000 0.197 201 R C 1.232 177.553 176.300 0.036 0.000 0.913 201 R CA 0.570 56.689 56.100 0.031 0.000 1.040 201 R CB 0.026 30.348 30.300 0.036 0.000 0.992 201 R HN -0.010 nan 8.270 nan 0.000 0.500 202 G N 1.758 110.579 108.800 0.034 0.000 2.601 202 G HA2 -0.279 3.684 3.960 0.005 0.000 0.252 202 G HA3 -0.279 3.684 3.960 0.005 0.000 0.252 202 G C -0.380 174.550 174.900 0.050 0.000 1.294 202 G CA -0.016 45.106 45.100 0.037 0.000 0.912 202 G HN 0.183 nan 8.290 nan 0.000 0.574 203 I N 1.804 122.404 120.570 0.050 0.000 2.392 203 I HA 0.563 4.736 4.170 0.005 0.000 0.295 203 I C 0.749 176.908 176.117 0.069 0.000 0.985 203 I CA 0.090 61.430 61.300 0.067 0.000 1.221 203 I CB 1.723 39.758 38.000 0.059 0.000 1.366 203 I HN 0.943 nan 8.210 nan 0.000 0.467 204 T N 1.376 115.991 114.554 0.101 0.000 2.909 204 T HA 0.379 4.733 4.350 0.005 0.000 0.299 204 T C -0.861 173.845 174.700 0.010 0.000 1.073 204 T CA -0.771 61.346 62.100 0.028 0.000 0.999 204 T CB 2.144 71.030 68.868 0.031 0.000 1.098 204 T HN 0.607 nan 8.240 nan 0.000 0.477 205 H N 1.755 120.660 119.070 -0.276 0.000 2.469 205 H HA 0.478 5.037 4.556 0.004 0.000 0.342 205 H C -1.065 173.988 175.328 -0.459 0.000 1.115 205 H CA -0.548 55.404 56.048 -0.160 0.000 1.204 205 H CB 1.288 31.031 29.762 -0.031 0.000 1.492 205 H HN 0.773 nan 8.280 nan 0.000 0.499 206 H N 2.276 121.051 119.070 -0.492 0.000 2.946 206 H HA 0.265 4.823 4.556 0.004 0.000 0.365 206 H C -0.715 174.352 175.328 -0.435 0.000 1.197 206 H CA -0.835 54.982 56.048 -0.385 0.000 1.131 206 H CB 2.769 32.415 29.762 -0.194 0.000 1.849 206 H HN 0.773 nan 8.280 nan 0.000 0.555 207 E N 0.581 120.667 120.200 -0.189 0.000 2.372 207 E HA 0.425 4.778 4.350 0.005 0.000 0.279 207 E C -1.384 175.141 176.600 -0.126 0.000 0.946 207 E CA -0.966 55.265 56.400 -0.281 0.000 0.769 207 E CB 3.047 32.365 29.700 -0.637 0.000 1.230 207 E HN 0.743 nan 8.360 nan 0.000 0.442 208 E N 1.129 121.275 120.200 -0.089 0.000 2.433 208 E HA 0.678 5.031 4.350 0.005 0.000 0.273 208 E C -1.334 175.139 176.600 -0.211 0.000 0.950 208 E CA -1.159 55.150 56.400 -0.152 0.000 0.796 208 E CB 2.279 31.930 29.700 -0.080 0.000 1.330 208 E HN 0.340 nan 8.360 nan 0.000 0.455 209 S N 0.280 115.717 115.700 -0.437 0.000 2.566 209 S HA 0.357 4.830 4.470 0.005 0.000 0.273 209 S C -1.750 172.522 174.600 -0.546 0.000 1.157 209 S CA -0.642 57.365 58.200 -0.321 0.000 0.938 209 S CB 0.871 63.984 63.200 -0.146 0.000 1.087 209 S HN 0.556 nan 8.310 nan 0.000 0.474 210 H N 2.698 121.743 119.070 -0.043 0.000 2.717 210 H HA 0.443 5.002 4.556 0.005 0.000 0.366 210 H C -0.476 174.803 175.328 -0.082 0.000 1.132 210 H CA -0.756 55.247 56.048 -0.076 0.000 1.180 210 H CB 1.592 31.294 29.762 -0.099 0.000 1.678 210 H HN 0.475 nan 8.280 nan 0.000 0.537 211 R N 2.220 122.730 120.500 0.018 0.000 2.229 211 R HA 0.455 4.798 4.340 0.005 0.000 0.328 211 R C -0.295 175.916 176.300 -0.147 0.000 1.009 211 R CA -0.369 55.697 56.100 -0.057 0.000 0.864 211 R CB 0.830 31.099 30.300 -0.052 0.000 1.085 211 R HN 0.445 nan 8.270 nan 0.000 0.453 212 I N 2.790 123.178 120.570 -0.302 0.000 2.439 212 I HA 0.158 4.331 4.170 0.005 0.000 0.283 212 I C -0.054 175.773 176.117 -0.484 0.000 1.023 212 I CA -0.674 60.284 61.300 -0.571 0.000 1.100 212 I CB 2.133 39.360 38.000 -1.289 0.000 1.238 212 I HN 0.496 nan 8.210 nan 0.000 0.445 213 T N 6.963 121.315 114.554 -0.336 0.000 2.902 213 T HA 0.186 4.539 4.350 0.005 0.000 0.301 213 T C 0.545 175.156 174.700 -0.148 0.000 1.012 213 T CA -0.069 61.805 62.100 -0.377 0.000 1.151 213 T CB 0.356 68.738 68.868 -0.810 0.000 0.946 213 T HN 0.334 nan 8.240 nan 0.000 0.542 214 L N 4.691 125.890 121.223 -0.041 0.000 2.391 214 L HA 0.274 4.617 4.340 0.005 0.000 0.249 214 L C -0.141 176.797 176.870 0.113 0.000 1.308 214 L CA -0.462 54.498 54.840 0.200 0.000 1.209 214 L CB -0.852 41.289 42.059 0.137 0.000 1.401 214 L HN 0.548 nan 8.230 nan 0.000 0.416 215 F N 0.237 120.331 119.950 0.240 0.000 2.506 215 F HA 0.102 4.632 4.527 0.005 0.000 0.351 215 F C 1.584 177.492 175.800 0.179 0.000 1.136 215 F CA -0.395 57.628 58.000 0.039 0.000 1.298 215 F CB 0.449 39.193 39.000 -0.427 0.000 1.145 215 F HN 0.291 nan 8.300 nan 0.000 0.593 216 T N -0.359 114.319 114.554 0.207 0.000 2.828 216 T HA 0.226 4.579 4.350 0.005 0.000 0.290 216 T C 1.360 175.978 174.700 -0.136 0.000 1.019 216 T CA -0.739 61.367 62.100 0.011 0.000 1.031 216 T CB 1.041 69.880 68.868 -0.047 0.000 1.001 216 T HN 0.725 nan 8.240 nan 0.000 0.531 217 R N 0.678 120.758 120.500 -0.700 0.000 2.112 217 R HA -0.205 4.138 4.340 0.005 0.000 0.242 217 R C 2.100 178.319 176.300 -0.135 0.000 1.137 217 R CA 2.327 58.083 56.100 -0.573 0.000 0.944 217 R CB -0.551 29.250 30.300 -0.832 0.000 0.857 217 R HN 0.829 nan 8.270 nan 0.000 0.435 218 E N 0.461 120.570 120.200 -0.152 0.000 2.118 218 E HA -0.224 4.129 4.350 0.005 0.000 0.195 218 E C 2.122 178.668 176.600 -0.090 0.000 0.992 218 E CA 1.766 58.113 56.400 -0.088 0.000 0.804 218 E CB -0.116 29.540 29.700 -0.074 0.000 0.741 218 E HN 0.527 nan 8.360 nan 0.000 0.458 219 Q N -0.699 119.037 119.800 -0.107 0.000 2.096 219 Q HA -0.187 4.156 4.340 0.005 0.000 0.204 219 Q C 1.852 177.676 176.000 -0.293 0.000 0.982 219 Q CA 1.492 57.187 55.803 -0.180 0.000 0.850 219 Q CB -0.306 28.338 28.738 -0.157 0.000 0.901 219 Q HN 0.424 nan 8.270 nan 0.000 0.422 220 Y N 1.139 121.273 120.300 -0.276 0.000 2.145 220 Y HA -0.185 4.368 4.550 0.005 0.000 0.286 220 Y C 2.184 177.893 175.900 -0.318 0.000 1.145 220 Y CA 1.267 59.114 58.100 -0.422 0.000 1.148 220 Y CB -0.126 37.794 38.460 -0.901 0.000 0.981 220 Y HN 0.134 nan 8.280 nan 0.000 0.507 221 E N -0.090 120.017 120.200 -0.155 0.000 2.118 221 E HA -0.267 4.086 4.350 0.005 0.000 0.195 221 E C 2.280 178.880 176.600 0.000 0.000 0.992 221 E CA 1.187 57.540 56.400 -0.077 0.000 0.804 221 E CB -0.181 29.503 29.700 -0.026 0.000 0.741 221 E HN 0.357 nan 8.360 nan 0.000 0.458 222 R N 0.520 120.996 120.500 -0.040 0.000 2.092 222 R HA -0.100 4.243 4.340 0.005 0.000 0.231 222 R C 2.183 178.454 176.300 -0.048 0.000 1.119 222 R CA 1.200 57.276 56.100 -0.041 0.000 0.970 222 R CB -0.112 30.149 30.300 -0.065 0.000 0.864 222 R HN 0.132 nan 8.270 nan 0.000 0.440 223 A N 0.256 123.026 122.820 -0.083 0.000 1.898 223 A HA -0.101 4.222 4.320 0.005 0.000 0.216 223 A C 1.874 179.398 177.584 -0.101 0.000 1.181 223 A CA 0.979 52.933 52.037 -0.139 0.000 0.620 223 A CB -0.653 18.195 19.000 -0.253 0.000 0.819 223 A HN 0.346 nan 8.150 nan 0.000 0.442 224 F N 0.873 120.741 119.950 -0.137 0.000 2.069 224 F HA -0.200 4.330 4.527 0.005 0.000 0.298 224 F C 2.838 178.606 175.800 -0.054 0.000 1.113 224 F CA 2.153 60.106 58.000 -0.077 0.000 1.214 224 F CB -1.078 37.890 39.000 -0.053 0.000 0.978 224 F HN 0.156 nan 8.300 nan 0.000 0.474 225 T N -0.059 114.585 114.554 0.149 0.000 2.624 225 T HA -0.313 4.040 4.350 0.005 0.000 0.268 225 T C 2.163 176.870 174.700 0.012 0.000 1.041 225 T CA 1.747 63.885 62.100 0.062 0.000 1.159 225 T CB -0.871 68.022 68.868 0.041 0.000 0.863 225 T HN 0.332 nan 8.240 nan 0.000 0.434 226 A N 0.984 123.791 122.820 -0.022 0.000 2.070 226 A HA 0.275 4.598 4.320 0.005 0.000 0.220 226 A C 2.383 179.931 177.584 -0.060 0.000 1.159 226 A CA 1.530 53.540 52.037 -0.046 0.000 0.656 226 A CB -0.693 18.265 19.000 -0.069 0.000 0.800 226 A HN 0.529 nan 8.150 nan 0.000 0.453 227 A N -1.883 120.892 122.820 -0.074 0.000 2.238 227 A HA 0.418 4.741 4.320 0.005 0.000 0.208 227 A C 1.733 179.289 177.584 -0.046 0.000 1.177 227 A CA 1.155 53.137 52.037 -0.092 0.000 0.804 227 A CB -0.798 18.100 19.000 -0.170 0.000 0.823 227 A HN 1.808 nan 8.150 nan 0.000 0.482 228 G N -1.577 107.214 108.800 -0.015 0.000 2.157 228 G HA2 -0.190 3.773 3.960 0.005 0.000 0.239 228 G HA3 -0.190 3.773 3.960 0.005 0.000 0.239 228 G C -0.017 174.905 174.900 0.036 0.000 0.982 228 G CA 0.280 45.383 45.100 0.006 0.000 0.650 228 G HN 0.434 nan 8.290 nan 0.000 0.527 229 L N 1.574 122.839 121.223 0.070 0.000 2.331 229 L HA 0.674 5.018 4.340 0.005 0.000 0.275 229 L C 1.126 178.086 176.870 0.150 0.000 1.022 229 L CA -0.498 54.420 54.840 0.129 0.000 0.812 229 L CB 1.872 44.061 42.059 0.217 0.000 1.257 229 L HN 0.343 nan 8.230 nan 0.000 0.435 230 S N 1.298 117.069 115.700 0.119 0.000 2.584 230 S HA 0.539 5.012 4.470 0.005 0.000 0.273 230 S C -0.472 174.183 174.600 0.092 0.000 1.311 230 S CA -0.710 57.543 58.200 0.088 0.000 1.034 230 S CB 1.879 65.112 63.200 0.055 0.000 0.939 230 S HN 0.408 nan 8.310 nan 0.000 0.513 231 V N 1.939 121.873 119.914 0.035 0.000 2.656 231 V HA 0.707 4.830 4.120 0.005 0.000 0.307 231 V C -0.725 175.350 176.094 -0.032 0.000 1.051 231 V CA -0.604 61.639 62.300 -0.095 0.000 0.893 231 V CB 1.596 33.278 31.823 -0.234 0.000 0.999 231 V HN 1.153 nan 8.190 nan 0.000 0.426 232 E N 5.112 125.292 120.200 -0.033 0.000 2.343 232 E HA 0.546 4.899 4.350 0.005 0.000 0.270 232 E C -2.134 174.523 176.600 0.094 0.000 0.895 232 E CA -0.793 55.637 56.400 0.049 0.000 0.767 232 E CB 2.395 32.112 29.700 0.029 0.000 1.248 232 E HN 0.625 nan 8.360 nan 0.000 0.440 233 F N 3.527 123.425 119.950 -0.088 0.000 2.507 233 F HA 0.530 5.060 4.527 0.005 0.000 0.325 233 F C -1.219 174.457 175.800 -0.207 0.000 1.116 233 F CA -0.735 57.085 58.000 -0.301 0.000 0.930 233 F CB 1.555 40.352 39.000 -0.339 0.000 1.146 233 F HN 0.400 nan 8.300 nan 0.000 0.447 234 M N 8.447 127.380 119.600 -1.112 0.000 2.134 234 M HA 0.367 4.851 4.480 0.005 0.000 0.310 234 M C -2.480 173.097 176.300 -1.204 0.000 0.966 234 M CA -1.928 52.881 55.300 -0.819 0.000 0.922 234 M CB 1.804 34.129 32.600 -0.459 0.000 1.537 234 M HN 0.315 nan 8.290 nan 0.000 0.424 235 P HA 0.320 nan 4.420 nan 0.000 0.272 235 P C 0.676 177.773 177.300 -0.339 0.000 1.240 235 P CA 0.521 63.300 63.100 -0.536 0.000 0.791 235 P CB 0.801 32.439 31.700 -0.105 0.000 0.978 236 G N -0.288 108.385 108.800 -0.211 0.000 3.675 236 G HA2 0.125 4.088 3.960 0.005 0.000 0.275 236 G HA3 0.125 4.088 3.960 0.005 0.000 0.275 236 G C 0.453 175.237 174.900 -0.194 0.000 1.648 236 G CA 0.393 45.403 45.100 -0.149 0.000 1.093 236 G HN 1.087 nan 8.290 nan 0.000 0.617 237 G N 0.174 108.855 108.800 -0.198 0.000 2.750 237 G HA2 0.156 4.119 3.960 0.005 0.000 0.228 237 G HA3 0.156 4.119 3.960 0.005 0.000 0.228 237 G C -0.781 174.037 174.900 -0.137 0.000 1.367 237 G CA 0.768 45.756 45.100 -0.188 0.000 0.871 237 G HN 1.207 nan 8.290 nan 0.000 0.560 238 P HA 0.076 nan 4.420 nan 0.000 0.216 238 P C 1.523 178.772 177.300 -0.086 0.000 1.150 238 P CA 2.146 65.186 63.100 -0.099 0.000 0.837 238 P CB 0.060 31.709 31.700 -0.084 0.000 0.786 239 S N -3.077 112.571 115.700 -0.088 0.000 2.701 239 S HA 0.436 4.909 4.470 0.005 0.000 0.242 239 S C 1.317 175.834 174.600 -0.137 0.000 1.025 239 S CA 0.264 58.434 58.200 -0.050 0.000 1.016 239 S CB 0.665 63.896 63.200 0.052 0.000 0.977 239 S HN 0.320 nan 8.310 nan 0.000 0.546 240 G N 2.284 110.982 108.800 -0.170 0.000 2.232 240 G HA2 -0.252 3.711 3.960 0.005 0.000 0.226 240 G HA3 -0.252 3.711 3.960 0.005 0.000 0.226 240 G C 0.733 175.419 174.900 -0.357 0.000 0.996 240 G CA -0.080 44.950 45.100 -0.118 0.000 0.626 240 G HN 0.458 nan 8.290 nan 0.000 0.509 241 R N 0.863 120.957 120.500 -0.677 0.000 2.317 241 R HA 0.483 4.826 4.340 0.005 0.000 0.208 241 R C 1.628 177.670 176.300 -0.429 0.000 0.914 241 R CA 0.942 56.517 56.100 -0.874 0.000 1.060 241 R CB 0.163 29.822 30.300 -1.068 0.000 1.015 241 R HN 1.472 nan 8.270 nan 0.000 0.498 242 G N 0.917 109.524 108.800 -0.321 0.000 2.642 242 G HA2 -0.233 3.730 3.960 0.005 0.000 0.231 242 G HA3 -0.233 3.730 3.960 0.005 0.000 0.231 242 G C -1.256 173.427 174.900 -0.361 0.000 1.338 242 G CA -0.521 44.333 45.100 -0.410 0.000 0.883 242 G HN 0.139 nan 8.290 nan 0.000 0.570 243 L N -1.587 119.316 121.223 -0.534 0.000 2.549 243 L HA 0.809 5.152 4.340 0.005 0.000 0.259 243 L C -1.289 175.364 176.870 -0.361 0.000 0.934 243 L CA -0.696 53.961 54.840 -0.305 0.000 0.865 243 L CB 1.828 43.746 42.059 -0.235 0.000 1.352 243 L HN 0.633 nan 8.230 nan 0.000 0.410 244 F N 1.702 121.652 119.950 -0.000 0.000 2.443 244 F HA 0.775 5.305 4.527 0.005 0.000 0.335 244 F C 0.469 176.207 175.800 -0.103 0.000 1.104 244 F CA -0.273 57.672 58.000 -0.092 0.000 1.013 244 F CB 2.319 41.189 39.000 -0.217 0.000 1.136 244 F HN 0.504 nan 8.300 nan 0.000 0.470 245 T N -0.332 114.223 114.554 0.002 0.000 2.887 245 T HA 0.865 5.218 4.350 0.005 0.000 0.288 245 T C -0.424 174.284 174.700 0.013 0.000 1.021 245 T CA -0.979 61.147 62.100 0.043 0.000 1.000 245 T CB 1.818 70.652 68.868 -0.057 0.000 1.034 245 T HN 0.875 nan 8.240 nan 0.000 0.467 246 G N 1.891 110.843 108.800 0.254 0.000 2.687 246 G HA2 0.624 4.587 3.960 0.005 0.000 0.301 246 G HA3 0.624 4.587 3.960 0.005 0.000 0.301 246 G C -1.262 173.729 174.900 0.153 0.000 1.416 246 G CA -0.959 44.359 45.100 0.364 0.000 1.005 246 G HN 0.866 nan 8.290 nan 0.000 0.509 247 L N 3.113 124.382 121.223 0.076 0.000 2.322 247 L HA 0.461 4.804 4.340 0.005 0.000 0.281 247 L C -2.112 174.797 176.870 0.065 0.000 1.014 247 L CA -2.277 52.587 54.840 0.040 0.000 0.815 247 L CB 2.686 44.745 42.059 -0.001 0.000 1.247 247 L HN 0.293 nan 8.230 nan 0.000 0.421 248 P HA 0.311 nan 4.420 nan 0.000 0.268 248 P C 0.042 177.365 177.300 0.038 0.000 1.205 248 P CA 0.275 63.403 63.100 0.046 0.000 0.771 248 P CB 1.154 32.877 31.700 0.038 0.000 0.858 249 G N 0.000 108.819 108.800 0.031 0.000 5.446 249 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 249 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 249 G CA 0.000 45.116 45.100 0.027 0.000 0.502 249 G HN 0.000 nan 8.290 nan 0.000 0.925