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 2hm7_1_A DATA FIRST_RESID 3 DATA SEQUENCE LDPVIQQVLD QLNRMPAPDY KHLSAQQFRS QQSLFPPVKK EPVAEVREFD DATA SEQUENCE MDLPGRTLKV RMYRPEGVEP PYPALVYYHG GSWVVGDLET HDPVCRVLAK DATA SEQUENCE DGRAVVFSVD YRLAPEHKFP AAVEDAYDAL QWIAERAADF HLDPARIAVG DATA SEQUENCE GDSAGGNLAA VTSILAKERG GPALAFQLLI YPSTGYDPAH PPASIEENAE DATA SEQUENCE GYLLTGGMML WFRDQYLNSL EELTHPWFSP VLYPDLSGLP PAYIATAQYD DATA SEQUENCE PLRDVGKLYA EALNKAGVKV EIENFEDLIH GFAQFYSLSP GATKALVRIA DATA SEQUENCE EKLRDALA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.871 176.870 0.002 0.000 1.165 3 L CA 0.000 54.841 54.840 0.002 0.000 0.813 3 L CB 0.000 42.060 42.059 0.002 0.000 0.961 4 D N 4.333 124.734 120.400 0.003 0.000 2.525 4 D HA 0.106 4.745 4.640 -0.001 0.000 0.235 4 D C -1.705 174.596 176.300 0.003 0.000 1.137 4 D CA -0.440 53.562 54.000 0.003 0.000 0.868 4 D CB 1.203 42.006 40.800 0.005 0.000 1.180 4 D HN 0.263 nan 8.370 nan 0.000 0.465 5 P HA -0.272 nan 4.420 nan 0.000 0.209 5 P C 1.458 178.759 177.300 0.002 0.000 1.167 5 P CA 1.032 64.132 63.100 0.001 0.000 0.941 5 P CB 0.041 31.741 31.700 -0.000 0.000 0.787 6 V N -0.450 119.468 119.914 0.006 0.000 2.324 6 V HA -0.258 3.861 4.120 -0.001 0.000 0.250 6 V C 2.387 178.485 176.094 0.008 0.000 1.060 6 V CA 1.688 63.994 62.300 0.010 0.000 1.042 6 V CB -1.244 30.591 31.823 0.020 0.000 0.650 6 V HN 0.058 nan 8.190 nan 0.000 0.450 7 I N 0.145 120.719 120.570 0.008 0.000 2.127 7 I HA -0.293 3.876 4.170 -0.001 0.000 0.241 7 I C 2.676 178.794 176.117 0.002 0.000 1.075 7 I CA 1.780 63.084 61.300 0.007 0.000 1.334 7 I CB -1.543 36.462 38.000 0.008 0.000 1.040 7 I HN 0.476 nan 8.210 nan 0.000 0.405 8 Q N 0.413 120.214 119.800 0.000 0.000 2.112 8 Q HA -0.264 4.076 4.340 -0.001 0.000 0.206 8 Q C 2.168 178.164 176.000 -0.007 0.000 0.987 8 Q CA 1.607 57.408 55.803 -0.002 0.000 0.858 8 Q CB -0.359 28.377 28.738 -0.002 0.000 0.905 8 Q HN 0.652 nan 8.270 nan 0.000 0.420 9 Q N 0.392 120.187 119.800 -0.008 0.000 2.016 9 Q HA -0.124 4.216 4.340 -0.001 0.000 0.200 9 Q C 2.518 178.505 176.000 -0.023 0.000 0.978 9 Q CA 1.861 57.656 55.803 -0.015 0.000 0.833 9 Q CB -0.418 28.314 28.738 -0.011 0.000 0.895 9 Q HN 0.465 nan 8.270 nan 0.000 0.427 10 V N -0.990 118.914 119.914 -0.017 0.000 2.407 10 V HA -0.231 3.889 4.120 -0.001 0.000 0.248 10 V C 2.118 178.196 176.094 -0.026 0.000 1.055 10 V CA 1.437 63.722 62.300 -0.025 0.000 1.049 10 V CB -0.897 30.919 31.823 -0.012 0.000 0.662 10 V HN 0.265 nan 8.190 nan 0.000 0.455 11 L N 0.185 121.399 121.223 -0.014 0.000 1.989 11 L HA -0.177 4.162 4.340 -0.001 0.000 0.211 11 L C 2.750 179.610 176.870 -0.016 0.000 1.071 11 L CA 2.294 57.128 54.840 -0.010 0.000 0.749 11 L CB -0.921 41.136 42.059 -0.002 0.000 0.890 11 L HN 0.335 nan 8.230 nan 0.000 0.431 12 D N -0.770 119.619 120.400 -0.019 0.000 2.144 12 D HA -0.165 4.474 4.640 -0.001 0.000 0.199 12 D C 2.386 178.664 176.300 -0.036 0.000 0.984 12 D CA 0.906 54.893 54.000 -0.022 0.000 0.834 12 D CB -0.045 40.742 40.800 -0.021 0.000 0.955 12 D HN 0.335 nan 8.370 nan 0.000 0.465 13 Q N -0.137 119.631 119.800 -0.053 0.000 2.079 13 Q HA -0.048 4.291 4.340 -0.001 0.000 0.200 13 Q C 2.231 178.182 176.000 -0.081 0.000 0.974 13 Q CA 0.452 56.201 55.803 -0.091 0.000 0.840 13 Q CB -0.090 28.574 28.738 -0.124 0.000 0.898 13 Q HN 0.291 nan 8.270 nan 0.000 0.430 14 L N 0.583 121.773 121.223 -0.055 0.000 2.179 14 L HA -0.054 4.286 4.340 -0.001 0.000 0.208 14 L C 1.482 178.341 176.870 -0.019 0.000 1.096 14 L CA 1.236 56.052 54.840 -0.039 0.000 0.779 14 L CB -0.848 41.193 42.059 -0.029 0.000 0.922 14 L HN 0.292 nan 8.230 nan 0.000 0.443 15 N N -0.651 118.041 118.700 -0.013 0.000 2.463 15 N HA -0.051 4.688 4.740 -0.001 0.000 0.181 15 N C 1.627 177.135 175.510 -0.003 0.000 1.078 15 N CA -0.123 52.927 53.050 -0.000 0.000 0.902 15 N CB 0.255 38.744 38.487 0.003 0.000 0.970 15 N HN 0.231 nan 8.380 nan 0.000 0.451 16 R N 0.526 121.018 120.500 -0.014 0.000 2.159 16 R HA -0.146 4.193 4.340 -0.001 0.000 0.249 16 R C 0.897 177.195 176.300 -0.003 0.000 1.136 16 R CA 1.162 57.255 56.100 -0.011 0.000 0.951 16 R CB -0.166 30.123 30.300 -0.019 0.000 0.876 16 R HN 0.264 nan 8.270 nan 0.000 0.440 17 M N 1.549 121.148 119.600 -0.002 0.000 2.274 17 M HA 0.196 4.676 4.480 -0.001 0.000 0.344 17 M C -1.829 174.472 176.300 0.001 0.000 1.161 17 M CA -2.137 53.162 55.300 -0.002 0.000 1.126 17 M CB 1.235 33.831 32.600 -0.006 0.000 1.522 17 M HN -0.046 nan 8.290 nan 0.000 0.461 18 P HA 0.171 nan 4.420 nan 0.000 0.288 18 P C -1.387 175.916 177.300 0.004 0.000 1.291 18 P CA -0.421 62.682 63.100 0.006 0.000 0.766 18 P CB 0.245 31.944 31.700 -0.001 0.000 1.242 19 A N 0.782 123.614 122.820 0.021 0.000 2.328 19 A HA 0.482 4.802 4.320 -0.001 0.000 0.284 19 A C -1.796 175.695 177.584 -0.154 0.000 1.160 19 A CA -1.314 50.736 52.037 0.022 0.000 0.818 19 A CB -0.995 18.127 19.000 0.203 0.000 1.087 19 A HN 0.435 nan 8.150 nan 0.000 0.504 20 P HA 0.038 nan 4.420 nan 0.000 0.268 20 P C -0.559 176.447 177.300 -0.490 0.000 1.205 20 P CA -0.179 62.676 63.100 -0.409 0.000 0.771 20 P CB 0.583 32.022 31.700 -0.435 0.000 0.858 21 D N 1.985 122.252 120.400 -0.221 0.000 2.551 21 D HA -0.107 4.532 4.640 -0.001 0.000 0.248 21 D C 0.735 176.949 176.300 -0.144 0.000 1.238 21 D CA 0.200 54.126 54.000 -0.124 0.000 1.236 21 D CB -0.657 40.132 40.800 -0.019 0.000 1.133 21 D HN 0.200 nan 8.370 nan 0.000 0.504 22 Y N 1.851 122.122 120.300 -0.048 0.000 2.181 22 Y HA -0.242 4.307 4.550 -0.000 0.000 0.284 22 Y C 2.266 178.097 175.900 -0.115 0.000 1.179 22 Y CA 1.267 59.328 58.100 -0.064 0.000 1.179 22 Y CB -0.156 38.262 38.460 -0.070 0.000 0.973 22 Y HN 0.328 nan 8.280 nan 0.000 0.519 23 K N -0.800 119.555 120.400 -0.075 0.000 2.281 23 K HA -0.157 4.162 4.320 -0.001 0.000 0.203 23 K C 0.035 176.448 176.600 -0.312 0.000 1.046 23 K CA 1.574 57.700 56.287 -0.268 0.000 0.938 23 K CB -0.315 31.896 32.500 -0.481 0.000 0.737 23 K HN 0.578 nan 8.250 nan 0.000 0.458 24 H N -0.562 118.526 119.070 0.030 0.000 2.676 24 H HA 0.188 4.743 4.556 -0.001 0.000 0.238 24 H C -1.277 174.057 175.328 0.010 0.000 1.276 24 H CA -0.657 55.400 56.048 0.015 0.000 0.983 24 H CB 0.504 30.269 29.762 0.006 0.000 2.000 24 H HN -0.088 nan 8.280 nan 0.000 0.584 25 L N 2.282 123.562 121.223 0.095 0.000 2.313 25 L HA 0.457 4.796 4.340 -0.001 0.000 0.283 25 L C 0.260 177.178 176.870 0.079 0.000 1.013 25 L CA -0.594 54.289 54.840 0.071 0.000 0.816 25 L CB 1.287 43.372 42.059 0.042 0.000 1.236 25 L HN 0.231 nan 8.230 nan 0.000 0.419 26 S N 3.709 119.456 115.700 0.078 0.000 2.617 26 S HA 0.614 5.083 4.470 -0.001 0.000 0.269 26 S C 1.224 175.886 174.600 0.103 0.000 1.292 26 S CA -0.111 58.133 58.200 0.073 0.000 1.010 26 S CB 1.411 64.646 63.200 0.059 0.000 0.944 26 S HN 0.954 nan 8.310 nan 0.000 0.536 27 A N 1.589 124.462 122.820 0.089 0.000 1.933 27 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 27 A C 2.393 180.068 177.584 0.151 0.000 1.175 27 A CA 1.586 53.697 52.037 0.124 0.000 0.628 27 A CB -1.174 17.874 19.000 0.081 0.000 0.814 27 A HN 1.013 nan 8.150 nan 0.000 0.444 28 Q N -1.093 118.763 119.800 0.095 0.000 2.124 28 Q HA -0.276 4.063 4.340 -0.001 0.000 0.202 28 Q C 2.016 178.053 176.000 0.062 0.000 0.977 28 Q CA 1.737 57.581 55.803 0.068 0.000 0.850 28 Q CB -0.392 28.372 28.738 0.043 0.000 0.901 28 Q HN 0.581 nan 8.270 nan 0.000 0.429 29 Q N 0.577 120.421 119.800 0.074 0.000 2.083 29 Q HA -0.130 4.210 4.340 -0.001 0.000 0.198 29 Q C 1.692 177.731 176.000 0.065 0.000 0.969 29 Q CA 1.516 57.350 55.803 0.052 0.000 0.838 29 Q CB -0.439 28.330 28.738 0.051 0.000 0.900 29 Q HN 0.506 nan 8.270 nan 0.000 0.436 30 F N 0.759 120.704 119.950 -0.009 0.000 2.095 30 F HA -0.138 4.389 4.527 -0.001 0.000 0.298 30 F C 1.927 177.716 175.800 -0.018 0.000 1.104 30 F CA 1.677 59.672 58.000 -0.008 0.000 1.232 30 F CB -0.105 38.911 39.000 0.026 0.000 0.987 30 F HN 0.020 nan 8.300 nan 0.000 0.475 31 R N 0.059 120.578 120.500 0.030 0.000 2.096 31 R HA -0.146 4.194 4.340 -0.001 0.000 0.235 31 R C 2.500 178.715 176.300 -0.142 0.000 1.127 31 R CA 1.659 57.717 56.100 -0.069 0.000 0.968 31 R CB -0.869 29.464 30.300 0.055 0.000 0.861 31 R HN 0.475 nan 8.270 nan 0.000 0.440 32 S N 0.796 116.439 115.700 -0.095 0.000 2.453 32 S HA -0.165 4.304 4.470 -0.001 0.000 0.231 32 S C 1.899 176.420 174.600 -0.130 0.000 1.005 32 S CA 1.070 59.214 58.200 -0.093 0.000 0.949 32 S CB -0.036 63.127 63.200 -0.062 0.000 0.774 32 S HN 0.526 nan 8.310 nan 0.000 0.510 33 Q N 0.568 120.254 119.800 -0.191 0.000 2.350 33 Q HA 0.156 4.496 4.340 -0.001 0.000 0.225 33 Q C 0.292 176.107 176.000 -0.308 0.000 0.878 33 Q CA -0.420 55.262 55.803 -0.200 0.000 0.935 33 Q CB -0.514 28.135 28.738 -0.150 0.000 1.099 33 Q HN 0.652 nan 8.270 nan 0.000 0.527 34 Q N 1.315 120.793 119.800 -0.537 0.000 2.269 34 Q HA 0.061 4.401 4.340 -0.001 0.000 0.300 34 Q C -0.367 175.392 176.000 -0.402 0.000 1.070 34 Q CA 0.885 56.286 55.803 -0.670 0.000 0.957 34 Q CB 0.856 28.956 28.738 -1.063 0.000 1.131 34 Q HN 0.072 nan 8.270 nan 0.000 0.377 35 S N 3.384 118.896 115.700 -0.312 0.000 2.561 35 S HA 0.227 4.696 4.470 -0.001 0.000 0.245 35 S C 0.713 175.177 174.600 -0.227 0.000 1.001 35 S CA -0.414 57.660 58.200 -0.210 0.000 1.002 35 S CB -0.069 63.057 63.200 -0.124 0.000 0.805 35 S HN 0.640 nan 8.310 nan 0.000 0.458 36 L N 0.242 121.223 121.223 -0.402 0.000 2.084 36 L HA 0.257 4.597 4.340 -0.001 0.000 0.202 36 L C -0.228 176.445 176.870 -0.329 0.000 1.074 36 L CA 0.947 55.505 54.840 -0.470 0.000 0.757 36 L CB -0.024 41.538 42.059 -0.828 0.000 0.918 36 L HN 0.391 nan 8.230 nan 0.000 0.444 37 F N -0.257 119.675 119.950 -0.031 0.000 2.671 37 F HA 0.518 5.044 4.527 -0.000 0.000 0.332 37 F C -2.434 173.341 175.800 -0.042 0.000 1.189 37 F CA -2.608 55.374 58.000 -0.030 0.000 0.988 37 F CB -0.538 38.454 39.000 -0.013 0.000 1.258 37 F HN -0.202 nan 8.300 nan 0.000 0.471 38 P HA 0.162 nan 4.420 nan 0.000 0.269 38 P C -2.470 174.827 177.300 -0.006 0.000 1.215 38 P CA -1.298 61.830 63.100 0.046 0.000 0.780 38 P CB 0.702 32.392 31.700 -0.017 0.000 0.898 39 P HA 0.056 nan 4.420 nan 0.000 0.232 39 P C -0.545 176.727 177.300 -0.046 0.000 1.738 39 P CA 0.186 63.274 63.100 -0.020 0.000 0.948 39 P CB -0.194 31.511 31.700 0.009 0.000 1.943 40 V N 1.662 121.541 119.914 -0.058 0.000 2.487 40 V HA 0.241 4.361 4.120 -0.001 0.000 0.298 40 V C 0.491 176.569 176.094 -0.026 0.000 1.028 40 V CA -1.079 61.196 62.300 -0.042 0.000 0.860 40 V CB 2.038 33.833 31.823 -0.047 0.000 0.991 40 V HN 0.033 nan 8.190 nan 0.000 0.427 41 K N 4.599 125.002 120.400 0.005 0.000 2.412 41 K HA 0.170 4.490 4.320 -0.001 0.000 0.281 41 K C -0.183 176.465 176.600 0.080 0.000 1.027 41 K CA 0.588 56.892 56.287 0.028 0.000 0.989 41 K CB 0.242 32.756 32.500 0.022 0.000 0.935 41 K HN 0.580 nan 8.250 nan 0.000 0.475 42 K N 4.454 124.856 120.400 0.003 0.000 2.334 42 K HA 0.149 4.468 4.320 -0.001 0.000 0.265 42 K C -0.634 175.955 176.600 -0.019 0.000 1.039 42 K CA -0.723 55.549 56.287 -0.024 0.000 0.920 42 K CB 1.027 33.486 32.500 -0.068 0.000 1.160 42 K HN 0.596 nan 8.250 nan 0.000 0.451 43 E N 4.089 124.281 120.200 -0.014 0.000 2.413 43 E HA 0.046 4.396 4.350 -0.001 0.000 0.263 43 E C -2.121 174.455 176.600 -0.040 0.000 1.015 43 E CA -1.644 54.745 56.400 -0.019 0.000 0.916 43 E CB 0.189 29.860 29.700 -0.049 0.000 0.947 43 E HN 0.378 nan 8.360 nan 0.000 0.440 44 P HA 0.090 nan 4.420 nan 0.000 0.275 44 P C -0.355 176.922 177.300 -0.037 0.000 1.227 44 P CA -0.219 62.860 63.100 -0.035 0.000 0.781 44 P CB 1.033 32.713 31.700 -0.033 0.000 0.906 45 V N -1.434 118.462 119.914 -0.031 0.000 3.141 45 V HA 0.740 4.859 4.120 -0.001 0.000 0.312 45 V C 1.184 177.254 176.094 -0.040 0.000 1.157 45 V CA -0.312 61.967 62.300 -0.036 0.000 1.041 45 V CB 0.946 32.763 31.823 -0.010 0.000 1.071 45 V HN 0.482 nan 8.190 nan 0.000 0.441 46 A N 0.171 122.960 122.820 -0.052 0.000 1.929 46 A HA 0.198 4.518 4.320 -0.001 0.000 0.216 46 A C 0.893 178.449 177.584 -0.048 0.000 1.176 46 A CA 1.719 53.728 52.037 -0.047 0.000 0.628 46 A CB -0.358 18.611 19.000 -0.052 0.000 0.816 46 A HN 1.132 nan 8.150 nan 0.000 0.444 47 E N -1.363 118.798 120.200 -0.065 0.000 2.363 47 E HA 0.496 4.845 4.350 -0.001 0.000 0.281 47 E C -2.223 174.303 176.600 -0.124 0.000 0.953 47 E CA -0.562 55.795 56.400 -0.072 0.000 0.778 47 E CB 2.005 31.675 29.700 -0.050 0.000 1.220 47 E HN -0.038 nan 8.360 nan 0.000 0.431 48 V N 4.162 123.986 119.914 -0.150 0.000 2.482 48 V HA 0.534 4.654 4.120 -0.001 0.000 0.295 48 V C -0.484 175.484 176.094 -0.210 0.000 1.026 48 V CA -0.648 61.478 62.300 -0.290 0.000 0.856 48 V CB 1.560 33.194 31.823 -0.314 0.000 1.001 48 V HN 0.599 nan 8.190 nan 0.000 0.424 49 R N 2.973 123.346 120.500 -0.210 0.000 2.637 49 R HA 0.694 5.034 4.340 -0.001 0.000 0.291 49 R C -0.810 175.418 176.300 -0.119 0.000 0.963 49 R CA -0.747 55.329 56.100 -0.039 0.000 0.901 49 R CB 2.892 33.304 30.300 0.186 0.000 1.160 49 R HN 0.763 nan 8.270 nan 0.000 0.457 50 E N 3.217 123.384 120.200 -0.055 0.000 2.210 50 E HA 0.462 4.811 4.350 -0.001 0.000 0.266 50 E C -1.473 175.128 176.600 0.002 0.000 0.883 50 E CA -0.662 55.628 56.400 -0.183 0.000 0.761 50 E CB 1.001 30.614 29.700 -0.144 0.000 1.156 50 E HN 0.408 nan 8.360 nan 0.000 0.412 51 F N 0.506 120.469 119.950 0.022 0.000 2.745 51 F HA 0.543 5.069 4.527 -0.002 0.000 0.316 51 F C -1.110 174.695 175.800 0.008 0.000 1.155 51 F CA -1.280 56.752 58.000 0.054 0.000 0.937 51 F CB 0.779 39.866 39.000 0.146 0.000 1.361 51 F HN 0.115 nan 8.300 nan 0.000 0.472 52 D N 1.579 122.165 120.400 0.309 0.000 2.229 52 D HA 0.351 4.990 4.640 -0.001 0.000 0.249 52 D C -0.970 175.382 176.300 0.086 0.000 1.027 52 D CA -0.120 53.949 54.000 0.116 0.000 0.923 52 D CB 2.113 42.960 40.800 0.079 0.000 1.174 52 D HN 0.750 nan 8.370 nan 0.000 0.443 53 M N 2.019 121.501 119.600 -0.197 0.000 2.023 53 M HA 0.162 4.641 4.480 -0.001 0.000 0.325 53 M C -1.391 174.714 176.300 -0.324 0.000 0.963 53 M CA -0.685 54.245 55.300 -0.617 0.000 0.928 53 M CB 0.698 32.727 32.600 -0.951 0.000 1.429 53 M HN -0.022 nan 8.290 nan 0.000 0.404 54 D N 5.861 126.212 120.400 -0.082 0.000 2.344 54 D HA 0.361 5.000 4.640 -0.001 0.000 0.253 54 D C -0.573 175.757 176.300 0.049 0.000 1.255 54 D CA 0.415 54.431 54.000 0.025 0.000 0.894 54 D CB 0.564 41.433 40.800 0.115 0.000 1.067 54 D HN 0.587 nan 8.370 nan 0.000 0.492 55 L N 3.648 124.871 121.223 0.000 0.000 2.303 55 L HA 0.493 4.833 4.340 -0.001 0.000 0.266 55 L C -2.076 174.818 176.870 0.039 0.000 1.011 55 L CA -2.252 52.609 54.840 0.035 0.000 0.818 55 L CB 1.728 43.781 42.059 -0.011 0.000 1.326 55 L HN 0.130 nan 8.230 nan 0.000 0.435 56 P HA 0.037 nan 4.420 nan 0.000 0.266 56 P C 0.642 177.955 177.300 0.022 0.000 1.215 56 P CA 0.803 63.927 63.100 0.040 0.000 0.763 56 P CB 0.849 32.577 31.700 0.046 0.000 0.806 57 G N 2.388 111.199 108.800 0.019 0.000 2.253 57 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.251 57 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.251 57 G C 0.161 175.061 174.900 -0.000 0.000 0.998 57 G CA 0.326 45.433 45.100 0.011 0.000 0.621 57 G HN 0.931 nan 8.290 nan 0.000 0.524 58 R N -0.430 120.064 120.500 -0.010 0.000 2.712 58 R HA 0.655 4.994 4.340 -0.001 0.000 0.272 58 R C -1.642 174.638 176.300 -0.034 0.000 1.032 58 R CA -0.121 55.962 56.100 -0.028 0.000 0.874 58 R CB -0.000 30.260 30.300 -0.067 0.000 1.256 58 R HN 0.266 nan 8.270 nan 0.000 0.468 59 T N 2.192 116.723 114.554 -0.038 0.000 2.807 59 T HA 0.584 4.933 4.350 -0.001 0.000 0.279 59 T C -0.231 174.425 174.700 -0.072 0.000 0.993 59 T CA -0.639 61.431 62.100 -0.051 0.000 0.970 59 T CB 0.996 69.852 68.868 -0.021 0.000 0.950 59 T HN 0.333 nan 8.240 nan 0.000 0.441 60 L N 3.041 124.196 121.223 -0.113 0.000 2.322 60 L HA 0.530 4.869 4.340 -0.001 0.000 0.281 60 L C 0.423 177.212 176.870 -0.134 0.000 1.014 60 L CA -1.092 53.682 54.840 -0.110 0.000 0.815 60 L CB 1.633 43.625 42.059 -0.111 0.000 1.247 60 L HN 0.382 nan 8.230 nan 0.000 0.421 61 K N 1.906 122.241 120.400 -0.108 0.000 2.202 61 K HA 0.571 4.890 4.320 -0.001 0.000 0.264 61 K C -0.840 175.637 176.600 -0.205 0.000 1.010 61 K CA -0.408 55.794 56.287 -0.142 0.000 0.940 61 K CB 1.708 34.145 32.500 -0.104 0.000 0.983 61 K HN 0.260 nan 8.250 nan 0.000 0.475 62 V N 2.049 121.743 119.914 -0.366 0.000 2.971 62 V HA 0.427 4.546 4.120 -0.001 0.000 0.309 62 V C -0.822 174.918 176.094 -0.591 0.000 1.130 62 V CA -0.986 61.034 62.300 -0.466 0.000 0.964 62 V CB 2.153 33.580 31.823 -0.660 0.000 1.029 62 V HN 0.708 nan 8.190 nan 0.000 0.427 63 R N 3.149 123.420 120.500 -0.382 0.000 2.502 63 R HA 0.637 4.976 4.340 -0.001 0.000 0.300 63 R C -1.072 174.965 176.300 -0.438 0.000 0.984 63 R CA -0.505 55.339 56.100 -0.427 0.000 0.882 63 R CB 1.619 31.743 30.300 -0.295 0.000 1.180 63 R HN 0.825 nan 8.270 nan 0.000 0.444 64 M N 4.566 123.847 119.600 -0.532 0.000 2.238 64 M HA 0.363 4.842 4.480 -0.001 0.000 0.350 64 M C -1.689 174.245 176.300 -0.610 0.000 1.138 64 M CA -0.614 54.350 55.300 -0.559 0.000 1.040 64 M CB 0.959 33.287 32.600 -0.453 0.000 1.639 64 M HN 0.585 nan 8.290 nan 0.000 0.451 65 Y N 3.804 123.865 120.300 -0.398 0.000 2.328 65 Y HA 0.461 5.010 4.550 -0.002 0.000 0.333 65 Y C -0.273 175.439 175.900 -0.315 0.000 0.958 65 Y CA -0.732 57.194 58.100 -0.289 0.000 1.167 65 Y CB 0.975 39.283 38.460 -0.253 0.000 1.151 65 Y HN 0.584 nan 8.280 nan 0.000 0.470 66 R N 6.060 126.466 120.500 -0.157 0.000 2.295 66 R HA 0.467 4.806 4.340 -0.001 0.000 0.324 66 R C -2.927 173.265 176.300 -0.180 0.000 0.968 66 R CA -2.019 53.936 56.100 -0.241 0.000 0.837 66 R CB 1.113 31.255 30.300 -0.263 0.000 1.133 66 R HN 0.333 nan 8.270 nan 0.000 0.450 67 P HA 0.065 nan 4.420 nan 0.000 0.274 67 P C -1.091 176.145 177.300 -0.107 0.000 1.231 67 P CA -0.166 62.857 63.100 -0.128 0.000 0.790 67 P CB 1.000 32.629 31.700 -0.120 0.000 0.951 68 E N 0.093 120.254 120.200 -0.065 0.000 2.373 68 E HA 0.357 4.707 4.350 -0.001 0.000 0.263 68 E C 1.089 177.676 176.600 -0.021 0.000 1.073 68 E CA -0.163 56.214 56.400 -0.039 0.000 0.894 68 E CB -0.103 29.579 29.700 -0.030 0.000 1.008 68 E HN 0.771 nan 8.360 nan 0.000 0.420 69 G N 0.712 109.512 108.800 0.000 0.000 2.184 69 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.264 69 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.264 69 G C 0.326 175.249 174.900 0.039 0.000 0.975 69 G CA 0.478 45.587 45.100 0.015 0.000 0.642 69 G HN 0.584 nan 8.290 nan 0.000 0.536 70 V N -2.853 117.098 119.914 0.061 0.000 2.612 70 V HA 0.907 5.027 4.120 -0.001 0.000 0.301 70 V C -0.124 176.139 176.094 0.282 0.000 1.046 70 V CA -1.327 61.054 62.300 0.135 0.000 0.946 70 V CB 2.083 33.975 31.823 0.114 0.000 1.003 70 V HN 0.155 nan 8.190 nan 0.000 0.459 71 E N 3.260 123.593 120.200 0.221 0.000 2.244 71 E HA 0.578 4.928 4.350 -0.001 0.000 0.266 71 E C -2.742 173.787 176.600 -0.118 0.000 0.914 71 E CA -2.143 54.320 56.400 0.105 0.000 0.794 71 E CB 2.120 31.829 29.700 0.015 0.000 1.210 71 E HN 0.614 nan 8.360 nan 0.000 0.414 72 P HA 0.229 nan 4.420 nan 0.000 0.274 72 P C -2.372 174.771 177.300 -0.262 0.000 1.231 72 P CA -0.990 61.696 63.100 -0.689 0.000 0.790 72 P CB -0.231 31.045 31.700 -0.707 0.000 0.951 73 P HA 0.137 nan 4.420 nan 0.000 0.271 73 P C -1.011 176.237 177.300 -0.086 0.000 1.216 73 P CA 0.091 63.102 63.100 -0.149 0.000 0.771 73 P CB 0.174 31.856 31.700 -0.031 0.000 0.864 74 Y N 3.698 124.064 120.300 0.109 0.000 2.304 74 Y HA 0.286 4.834 4.550 -0.003 0.000 0.328 74 Y C -1.498 174.461 175.900 0.098 0.000 1.123 74 Y CA -2.406 55.752 58.100 0.097 0.000 1.218 74 Y CB 0.630 39.164 38.460 0.124 0.000 1.207 74 Y HN 0.329 nan 8.280 nan 0.000 0.495 75 P HA 0.378 nan 4.420 nan 0.000 0.276 75 P C -1.112 176.297 177.300 0.181 0.000 1.252 75 P CA -0.202 62.992 63.100 0.158 0.000 0.802 75 P CB 1.741 33.496 31.700 0.092 0.000 1.035 76 A N 1.242 124.165 122.820 0.172 0.000 2.566 76 A HA 0.739 5.059 4.320 -0.001 0.000 0.292 76 A C -1.786 175.902 177.584 0.174 0.000 1.112 76 A CA -0.642 51.520 52.037 0.209 0.000 0.707 76 A CB 1.394 20.596 19.000 0.337 0.000 1.302 76 A HN 0.506 nan 8.150 nan 0.000 0.409 77 L N 0.935 122.275 121.223 0.194 0.000 2.439 77 L HA 0.640 4.980 4.340 -0.001 0.000 0.270 77 L C -1.408 175.561 176.870 0.165 0.000 0.972 77 L CA -0.302 54.628 54.840 0.151 0.000 0.836 77 L CB 1.951 44.080 42.059 0.116 0.000 1.255 77 L HN 0.440 nan 8.230 nan 0.000 0.404 78 V N 5.732 125.676 119.914 0.050 0.000 2.368 78 V HA 0.267 4.387 4.120 -0.001 0.000 0.266 78 V C -0.667 175.221 176.094 -0.343 0.000 1.045 78 V CA -0.280 61.964 62.300 -0.093 0.000 0.899 78 V CB 0.624 32.345 31.823 -0.170 0.000 1.006 78 V HN 0.678 nan 8.190 nan 0.000 0.470 79 Y N 5.629 125.674 120.300 -0.425 0.000 2.360 79 Y HA 0.624 5.173 4.550 -0.001 0.000 0.337 79 Y C -0.859 174.699 175.900 -0.570 0.000 1.039 79 Y CA -0.882 56.941 58.100 -0.461 0.000 1.109 79 Y CB 1.506 39.847 38.460 -0.199 0.000 1.201 79 Y HN 0.584 nan 8.280 nan 0.000 0.458 80 Y N 4.612 124.578 120.300 -0.555 0.000 2.326 80 Y HA 0.278 4.828 4.550 -0.000 0.000 0.331 80 Y C -0.082 175.470 175.900 -0.579 0.000 0.962 80 Y CA -1.291 56.576 58.100 -0.387 0.000 1.167 80 Y CB 0.187 38.383 38.460 -0.441 0.000 1.148 80 Y HN 0.705 nan 8.280 nan 0.000 0.463 81 H N 0.238 119.256 119.070 -0.087 0.000 2.822 81 H HA 0.526 5.081 4.556 -0.001 0.000 0.373 81 H C 0.661 175.762 175.328 -0.378 0.000 1.223 81 H CA -0.345 55.446 56.048 -0.428 0.000 1.436 81 H CB 0.509 29.849 29.762 -0.704 0.000 1.439 81 H HN 0.775 nan 8.280 nan 0.000 0.618 82 G N -1.463 107.170 108.800 -0.278 0.000 2.525 82 G HA2 0.452 4.411 3.960 -0.001 0.000 0.287 82 G HA3 0.452 4.411 3.960 -0.001 0.000 0.287 82 G C 0.522 175.453 174.900 0.052 0.000 1.350 82 G CA -0.892 44.173 45.100 -0.058 0.000 1.039 82 G HN 1.519 nan 8.290 nan 0.000 0.513 83 G N -2.483 106.284 108.800 -0.055 0.000 2.174 83 G HA2 0.140 4.099 3.960 -0.001 0.000 0.140 83 G HA3 0.140 4.099 3.960 -0.001 0.000 0.140 83 G C 0.493 175.213 174.900 -0.300 0.000 1.031 83 G CA 0.478 45.542 45.100 -0.060 0.000 0.728 83 G HN 1.721 nan 8.290 nan 0.000 0.496 84 S N -0.836 114.510 115.700 -0.590 0.000 3.581 84 S HA -0.266 4.203 4.470 -0.001 0.000 0.354 84 S C 1.331 175.712 174.600 -0.366 0.000 1.059 84 S CA 1.341 59.019 58.200 -0.870 0.000 1.060 84 S CB -1.963 60.121 63.200 -1.860 0.000 0.908 84 S HN 1.668 nan 8.310 nan 0.000 0.475 85 W N -4.182 116.987 121.300 -0.218 0.000 2.612 85 W HA -0.331 4.329 4.660 -0.001 0.000 0.266 85 W C 0.885 177.393 176.519 -0.019 0.000 1.034 85 W CA 0.912 58.130 57.345 -0.211 0.000 0.531 85 W CB -2.178 26.810 29.460 -0.785 0.000 2.052 85 W HN 0.490 nan 8.180 nan 0.000 1.427 86 V N -1.566 118.456 119.914 0.179 0.000 3.359 86 V HA 0.054 4.174 4.120 -0.001 0.000 0.245 86 V C 1.004 177.220 176.094 0.203 0.000 1.247 86 V CA 1.372 63.821 62.300 0.247 0.000 1.145 86 V CB 0.350 32.418 31.823 0.408 0.000 0.906 86 V HN -0.037 nan 8.190 nan 0.000 0.464 87 V N -2.622 117.379 119.914 0.145 0.000 3.145 87 V HA 1.050 5.170 4.120 -0.001 0.000 0.311 87 V C 0.070 176.189 176.094 0.041 0.000 1.238 87 V CA -0.465 61.899 62.300 0.107 0.000 1.066 87 V CB 0.882 32.787 31.823 0.137 0.000 1.144 87 V HN 1.010 nan 8.190 nan 0.000 0.465 88 G N 0.924 109.697 108.800 -0.045 0.000 2.692 88 G HA2 0.380 4.340 3.960 -0.001 0.000 0.686 88 G HA3 0.380 4.340 3.960 -0.001 0.000 0.686 88 G C -1.113 173.438 174.900 -0.582 0.000 1.243 88 G CA 0.359 45.307 45.100 -0.254 0.000 0.782 88 G HN 2.184 nan 8.290 nan 0.000 0.625 89 D N -0.819 119.169 120.400 -0.688 0.000 3.103 89 D HA 0.515 5.154 4.640 -0.001 0.000 0.337 89 D C 1.037 177.115 176.300 -0.371 0.000 1.356 89 D CA -0.656 53.022 54.000 -0.537 0.000 0.951 89 D CB -0.192 40.478 40.800 -0.217 0.000 1.438 89 D HN 0.499 nan 8.370 nan 0.000 0.562 90 L N -0.030 121.102 121.223 -0.151 0.000 2.141 90 L HA 0.018 4.357 4.340 -0.001 0.000 0.209 90 L C 2.021 178.888 176.870 -0.006 0.000 1.094 90 L CA 1.663 56.481 54.840 -0.036 0.000 0.763 90 L CB -0.884 41.158 42.059 -0.028 0.000 0.908 90 L HN 0.420 nan 8.230 nan 0.000 0.437 91 E N -0.859 119.317 120.200 -0.039 0.000 2.072 91 E HA -0.138 4.211 4.350 -0.001 0.000 0.190 91 E C 2.203 178.791 176.600 -0.021 0.000 0.982 91 E CA 1.652 58.037 56.400 -0.024 0.000 0.803 91 E CB -0.625 29.055 29.700 -0.033 0.000 0.755 91 E HN 0.602 nan 8.360 nan 0.000 0.453 92 T N -1.030 113.513 114.554 -0.019 0.000 2.803 92 T HA -0.182 4.168 4.350 -0.001 0.000 0.269 92 T C 1.375 176.058 174.700 -0.029 0.000 1.052 92 T CA 1.537 63.637 62.100 -0.001 0.000 1.136 92 T CB -0.331 68.571 68.868 0.057 0.000 0.864 92 T HN 0.126 nan 8.240 nan 0.000 0.467 93 H N -0.090 118.928 119.070 -0.087 0.000 2.542 93 H HA 0.372 4.927 4.556 -0.001 0.000 0.283 93 H C 1.449 176.697 175.328 -0.135 0.000 1.059 93 H CA -0.307 55.700 56.048 -0.068 0.000 1.162 93 H CB -0.079 29.713 29.762 0.049 0.000 1.539 93 H HN 0.463 nan 8.280 nan 0.000 0.543 94 D N 0.939 121.331 120.400 -0.014 0.000 2.116 94 D HA -0.118 4.521 4.640 -0.001 0.000 0.193 94 D C -0.636 175.561 176.300 -0.172 0.000 0.998 94 D CA 1.190 55.174 54.000 -0.027 0.000 0.836 94 D CB -0.306 40.517 40.800 0.039 0.000 0.951 94 D HN 0.240 nan 8.370 nan 0.000 0.449 95 P HA -0.113 nan 4.420 nan 0.000 0.217 95 P C 1.565 178.654 177.300 -0.351 0.000 1.150 95 P CA 0.790 63.771 63.100 -0.200 0.000 0.832 95 P CB 0.103 31.736 31.700 -0.112 0.000 0.787 96 V N -0.647 119.054 119.914 -0.355 0.000 2.295 96 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 96 V C 2.494 178.241 176.094 -0.578 0.000 1.049 96 V CA 1.988 64.028 62.300 -0.434 0.000 1.024 96 V CB -1.477 30.150 31.823 -0.326 0.000 0.648 96 V HN 0.196 nan 8.190 nan 0.000 0.447 97 C N -0.325 118.566 119.300 -0.682 0.000 2.422 97 C HA -0.120 4.339 4.460 -0.001 0.000 0.279 97 C C 2.883 177.345 174.990 -0.880 0.000 1.305 97 C CA 0.806 59.260 59.018 -0.940 0.000 1.757 97 C CB -1.237 25.732 27.740 -1.285 0.000 1.962 97 C HN 0.500 nan 8.230 nan 0.000 0.499 98 R N 0.177 120.253 120.500 -0.707 0.000 2.092 98 R HA -0.084 4.255 4.340 -0.001 0.000 0.231 98 R C 2.079 178.164 176.300 -0.359 0.000 1.119 98 R CA 1.213 57.054 56.100 -0.431 0.000 0.970 98 R CB -0.366 29.786 30.300 -0.246 0.000 0.864 98 R HN 0.404 nan 8.270 nan 0.000 0.440 99 V N 1.282 120.932 119.914 -0.440 0.000 2.358 99 V HA -0.199 3.920 4.120 -0.001 0.000 0.246 99 V C 2.210 178.115 176.094 -0.315 0.000 1.047 99 V CA 1.561 63.613 62.300 -0.414 0.000 1.035 99 V CB -0.360 31.079 31.823 -0.640 0.000 0.658 99 V HN 0.278 nan 8.190 nan 0.000 0.452 100 L N -0.016 120.993 121.223 -0.358 0.000 2.093 100 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 100 L C 2.689 179.424 176.870 -0.225 0.000 1.085 100 L CA 1.474 56.147 54.840 -0.279 0.000 0.755 100 L CB -0.764 41.091 42.059 -0.339 0.000 0.904 100 L HN 0.360 nan 8.230 nan 0.000 0.435 101 A N 0.343 123.004 122.820 -0.264 0.000 1.854 101 A HA -0.223 4.097 4.320 -0.001 0.000 0.214 101 A C 2.391 179.888 177.584 -0.145 0.000 1.192 101 A CA 1.807 53.730 52.037 -0.190 0.000 0.611 101 A CB -0.435 18.453 19.000 -0.186 0.000 0.832 101 A HN 0.311 nan 8.150 nan 0.000 0.442 102 K N -0.591 119.721 120.400 -0.148 0.000 1.991 102 K HA -0.217 4.102 4.320 -0.001 0.000 0.212 102 K C 1.132 177.678 176.600 -0.089 0.000 1.049 102 K CA 1.997 58.220 56.287 -0.107 0.000 0.932 102 K CB -0.247 32.191 32.500 -0.102 0.000 0.717 102 K HN 0.346 nan 8.250 nan 0.000 0.441 103 D N -0.924 119.416 120.400 -0.100 0.000 2.289 103 D HA -0.002 4.637 4.640 -0.001 0.000 0.207 103 D C 1.647 177.900 176.300 -0.079 0.000 0.966 103 D CA 0.931 54.886 54.000 -0.076 0.000 0.868 103 D CB 0.225 40.983 40.800 -0.070 0.000 0.943 103 D HN 0.506 nan 8.370 nan 0.000 0.514 104 G N 0.366 109.108 108.800 -0.096 0.000 2.777 104 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.211 104 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.211 104 G C 0.523 175.381 174.900 -0.071 0.000 1.149 104 G CA -0.250 44.797 45.100 -0.089 0.000 0.785 104 G HN -0.027 nan 8.290 nan 0.000 0.536 105 R N -1.079 119.381 120.500 -0.067 0.000 3.422 105 R HA -0.141 4.198 4.340 -0.001 0.000 0.267 105 R C 0.098 176.378 176.300 -0.032 0.000 1.074 105 R CA 0.774 56.846 56.100 -0.046 0.000 0.718 105 R CB -2.735 27.549 30.300 -0.026 0.000 1.157 105 R HN 0.870 nan 8.270 nan 0.000 0.440 106 A N -0.978 121.809 122.820 -0.055 0.000 2.556 106 A HA 0.698 5.017 4.320 -0.001 0.000 0.294 106 A C -0.162 177.374 177.584 -0.080 0.000 1.091 106 A CA -0.554 51.465 52.037 -0.029 0.000 0.704 106 A CB 1.979 20.980 19.000 0.001 0.000 1.300 106 A HN 0.014 nan 8.150 nan 0.000 0.406 107 V N 1.508 121.383 119.914 -0.064 0.000 2.470 107 V HA 0.323 4.443 4.120 -0.001 0.000 0.276 107 V C -0.035 175.995 176.094 -0.106 0.000 1.040 107 V CA -0.118 62.087 62.300 -0.159 0.000 1.008 107 V CB 0.954 32.692 31.823 -0.141 0.000 0.990 107 V HN 0.568 nan 8.190 nan 0.000 0.477 108 V N 6.139 125.949 119.914 -0.173 0.000 2.435 108 V HA 0.486 4.605 4.120 -0.001 0.000 0.290 108 V C -0.532 175.487 176.094 -0.125 0.000 1.030 108 V CA -0.456 61.795 62.300 -0.081 0.000 0.881 108 V CB 1.479 33.196 31.823 -0.178 0.000 0.983 108 V HN 0.663 nan 8.190 nan 0.000 0.445 109 F N 2.546 122.506 119.950 0.017 0.000 2.347 109 F HA 0.423 4.948 4.527 -0.002 0.000 0.366 109 F C 0.635 176.437 175.800 0.003 0.000 1.107 109 F CA -0.230 57.765 58.000 -0.008 0.000 1.058 109 F CB 1.836 40.794 39.000 -0.069 0.000 1.236 109 F HN 0.417 nan 8.300 nan 0.000 0.456 110 S N 3.274 119.097 115.700 0.205 0.000 2.452 110 S HA 0.574 5.044 4.470 -0.001 0.000 0.284 110 S C -0.512 174.159 174.600 0.117 0.000 1.171 110 S CA -0.524 57.792 58.200 0.194 0.000 1.064 110 S CB 0.346 63.702 63.200 0.259 0.000 0.967 110 S HN 0.323 nan 8.310 nan 0.000 0.484 111 V N 5.036 125.025 119.914 0.126 0.000 2.407 111 V HA 0.270 4.389 4.120 -0.001 0.000 0.278 111 V C 0.193 176.399 176.094 0.185 0.000 1.037 111 V CA -0.742 61.640 62.300 0.137 0.000 0.900 111 V CB 1.547 33.504 31.823 0.223 0.000 0.983 111 V HN 0.845 nan 8.190 nan 0.000 0.459 112 D N 4.307 124.751 120.400 0.072 0.000 2.563 112 D HA 0.208 4.848 4.640 -0.001 0.000 0.222 112 D C -0.020 176.277 176.300 -0.005 0.000 1.145 112 D CA -0.367 53.643 54.000 0.016 0.000 1.001 112 D CB -0.229 40.551 40.800 -0.034 0.000 1.049 112 D HN 0.509 nan 8.370 nan 0.000 0.515 113 Y N -0.191 120.135 120.300 0.043 0.000 2.330 113 Y HA 0.387 4.936 4.550 -0.001 0.000 0.341 113 Y C 0.663 176.577 175.900 0.023 0.000 1.278 113 Y CA -1.046 57.050 58.100 -0.007 0.000 1.453 113 Y CB 0.466 38.892 38.460 -0.057 0.000 1.342 113 Y HN -0.085 nan 8.280 nan 0.000 0.590 114 R N 1.949 122.549 120.500 0.166 0.000 2.543 114 R HA 0.376 4.715 4.340 -0.001 0.000 0.277 114 R C -0.816 175.654 176.300 0.284 0.000 1.074 114 R CA -0.323 55.840 56.100 0.105 0.000 1.076 114 R CB 0.292 30.498 30.300 -0.156 0.000 0.993 114 R HN 0.658 nan 8.270 nan 0.000 0.459 115 L N 1.740 123.131 121.223 0.280 0.000 2.334 115 L HA 0.563 4.902 4.340 -0.001 0.000 0.272 115 L C 0.334 177.390 176.870 0.310 0.000 1.020 115 L CA -0.923 54.088 54.840 0.284 0.000 0.812 115 L CB 1.735 43.898 42.059 0.173 0.000 1.264 115 L HN 0.671 nan 8.230 nan 0.000 0.439 116 A N 2.717 125.721 122.820 0.307 0.000 2.264 116 A HA 0.580 4.899 4.320 -0.001 0.000 0.304 116 A C -1.870 175.812 177.584 0.162 0.000 1.100 116 A CA -1.277 50.911 52.037 0.251 0.000 0.839 116 A CB 0.249 19.461 19.000 0.353 0.000 1.121 116 A HN 0.623 nan 8.150 nan 0.000 0.496 117 P HA 0.019 nan 4.420 nan 0.000 0.249 117 P C 0.317 177.611 177.300 -0.009 0.000 1.229 117 P CA 0.593 63.716 63.100 0.038 0.000 0.788 117 P CB 0.369 32.058 31.700 -0.017 0.000 1.072 118 E N -0.201 119.969 120.200 -0.050 0.000 2.085 118 E HA -0.142 4.207 4.350 -0.001 0.000 0.194 118 E C 0.568 176.904 176.600 -0.440 0.000 0.994 118 E CA 1.259 57.507 56.400 -0.254 0.000 0.801 118 E CB -0.494 29.019 29.700 -0.312 0.000 0.743 118 E HN 0.507 nan 8.360 nan 0.000 0.453 119 H N 0.480 119.605 119.070 0.091 0.000 2.866 119 H HA 0.237 4.793 4.556 -0.001 0.000 0.287 119 H C -0.227 175.173 175.328 0.121 0.000 1.106 119 H CA -0.608 55.493 56.048 0.088 0.000 1.396 119 H CB 0.526 30.348 29.762 0.100 0.000 1.469 119 H HN -0.084 nan 8.280 nan 0.000 0.500 120 K N 1.591 122.074 120.400 0.138 0.000 2.180 120 K HA 0.050 4.369 4.320 -0.001 0.000 0.251 120 K C 0.519 177.134 176.600 0.024 0.000 1.014 120 K CA -0.585 55.749 56.287 0.080 0.000 0.913 120 K CB 1.183 33.677 32.500 -0.009 0.000 1.008 120 K HN 0.330 nan 8.250 nan 0.000 0.490 121 F N 3.983 123.684 119.950 -0.415 0.000 2.642 121 F HA -0.040 4.487 4.527 -0.001 0.000 0.371 121 F C -1.346 174.263 175.800 -0.317 0.000 1.120 121 F CA -1.021 56.587 58.000 -0.653 0.000 1.331 121 F CB 0.502 38.720 39.000 -1.303 0.000 1.044 121 F HN 0.350 nan 8.300 nan 0.000 0.594 122 P HA 0.192 nan 4.420 nan 0.000 0.254 122 P C 0.334 177.434 177.300 -0.333 0.000 1.620 122 P CA 0.555 63.044 63.100 -1.018 0.000 1.050 122 P CB 0.188 31.171 31.700 -1.194 0.000 1.539 123 A N 1.724 124.470 122.820 -0.124 0.000 1.873 123 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 123 A C 2.380 179.975 177.584 0.018 0.000 1.193 123 A CA 2.375 54.404 52.037 -0.013 0.000 0.629 123 A CB -1.463 17.590 19.000 0.089 0.000 0.826 123 A HN 0.301 nan 8.150 nan 0.000 0.447 124 A N -0.857 122.042 122.820 0.133 0.000 1.908 124 A HA -0.028 4.292 4.320 -0.001 0.000 0.218 124 A C 2.254 179.747 177.584 -0.151 0.000 1.181 124 A CA 1.936 54.009 52.037 0.059 0.000 0.627 124 A CB -0.983 18.107 19.000 0.151 0.000 0.818 124 A HN 0.463 nan 8.150 nan 0.000 0.445 125 V N 0.037 119.883 119.914 -0.114 0.000 2.343 125 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 125 V C 2.406 178.372 176.094 -0.212 0.000 1.051 125 V CA 2.305 64.474 62.300 -0.219 0.000 1.036 125 V CB -0.850 30.836 31.823 -0.230 0.000 0.654 125 V HN 0.650 nan 8.190 nan 0.000 0.451 126 E N -0.130 119.979 120.200 -0.151 0.000 2.077 126 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 126 E C 1.978 178.558 176.600 -0.035 0.000 0.989 126 E CA 1.432 57.786 56.400 -0.076 0.000 0.800 126 E CB -0.204 29.457 29.700 -0.065 0.000 0.746 126 E HN 0.595 nan 8.360 nan 0.000 0.452 127 D N 0.657 121.021 120.400 -0.060 0.000 2.097 127 D HA -0.148 4.491 4.640 -0.001 0.000 0.195 127 D C 1.917 178.179 176.300 -0.064 0.000 0.989 127 D CA 1.366 55.346 54.000 -0.034 0.000 0.827 127 D CB -0.362 40.451 40.800 0.020 0.000 0.966 127 D HN 0.162 nan 8.370 nan 0.000 0.456 128 A N 0.197 122.878 122.820 -0.231 0.000 1.865 128 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 128 A C 2.260 179.751 177.584 -0.155 0.000 1.191 128 A CA 1.596 53.363 52.037 -0.450 0.000 0.623 128 A CB -1.161 17.241 19.000 -0.996 0.000 0.826 128 A HN 0.357 nan 8.150 nan 0.000 0.444 129 Y N 1.072 121.245 120.300 -0.212 0.000 2.133 129 Y HA -0.191 4.359 4.550 -0.001 0.000 0.287 129 Y C 1.925 177.809 175.900 -0.026 0.000 1.134 129 Y CA 2.043 60.070 58.100 -0.121 0.000 1.133 129 Y CB -0.246 38.114 38.460 -0.167 0.000 0.987 129 Y HN 0.349 nan 8.280 nan 0.000 0.502 130 D N 0.249 120.635 120.400 -0.022 0.000 2.149 130 D HA -0.187 4.452 4.640 -0.001 0.000 0.198 130 D C 2.239 178.514 176.300 -0.042 0.000 0.990 130 D CA 1.423 55.403 54.000 -0.034 0.000 0.839 130 D CB -0.561 40.280 40.800 0.068 0.000 0.948 130 D HN 0.507 nan 8.370 nan 0.000 0.460 131 A N 0.794 123.603 122.820 -0.019 0.000 1.898 131 A HA -0.126 4.194 4.320 -0.001 0.000 0.216 131 A C 2.153 179.758 177.584 0.034 0.000 1.181 131 A CA 0.994 53.047 52.037 0.027 0.000 0.620 131 A CB -0.703 18.346 19.000 0.082 0.000 0.819 131 A HN 0.250 nan 8.150 nan 0.000 0.442 132 L N 0.033 121.231 121.223 -0.041 0.000 2.012 132 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 132 L C 2.515 179.296 176.870 -0.149 0.000 1.073 132 L CA 2.855 57.637 54.840 -0.096 0.000 0.748 132 L CB -0.911 41.069 42.059 -0.132 0.000 0.891 132 L HN 0.616 nan 8.230 nan 0.000 0.431 133 Q N -1.611 118.011 119.800 -0.296 0.000 2.061 133 Q HA -0.302 4.037 4.340 -0.001 0.000 0.204 133 Q C 2.215 178.206 176.000 -0.014 0.000 0.984 133 Q CA 2.394 58.063 55.803 -0.224 0.000 0.846 133 Q CB -0.645 27.895 28.738 -0.330 0.000 0.902 133 Q HN 0.675 nan 8.270 nan 0.000 0.421 134 W N 0.837 122.061 121.300 -0.127 0.000 2.335 134 W HA -0.186 4.473 4.660 -0.002 0.000 0.311 134 W C 1.742 178.237 176.519 -0.040 0.000 1.213 134 W CA 1.764 59.079 57.345 -0.050 0.000 1.274 134 W CB -0.159 29.296 29.460 -0.007 0.000 1.148 134 W HN 0.161 nan 8.180 nan 0.000 0.498 135 I N 0.396 121.147 120.570 0.301 0.000 2.202 135 I HA -0.283 3.886 4.170 -0.001 0.000 0.242 135 I C 2.620 178.695 176.117 -0.071 0.000 1.091 135 I CA 1.385 62.720 61.300 0.059 0.000 1.368 135 I CB -1.094 36.737 38.000 -0.282 0.000 1.058 135 I HN 0.078 nan 8.210 nan 0.000 0.410 136 A N 0.553 123.327 122.820 -0.077 0.000 1.933 136 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 136 A C 2.162 179.701 177.584 -0.075 0.000 1.175 136 A CA 1.702 53.700 52.037 -0.065 0.000 0.628 136 A CB -0.616 18.348 19.000 -0.060 0.000 0.814 136 A HN 0.466 nan 8.150 nan 0.000 0.444 137 E N -0.628 119.506 120.200 -0.111 0.000 2.204 137 E HA -0.134 4.215 4.350 -0.001 0.000 0.195 137 E C 1.199 177.680 176.600 -0.199 0.000 0.990 137 E CA 0.829 57.140 56.400 -0.148 0.000 0.821 137 E CB -0.080 29.508 29.700 -0.188 0.000 0.750 137 E HN 0.529 nan 8.360 nan 0.000 0.477 138 R N -0.098 120.267 120.500 -0.224 0.000 2.609 138 R HA 0.295 4.634 4.340 -0.001 0.000 0.326 138 R C 1.446 177.693 176.300 -0.089 0.000 1.090 138 R CA 0.092 56.035 56.100 -0.261 0.000 1.072 138 R CB 0.603 30.631 30.300 -0.453 0.000 1.330 138 R HN 0.032 nan 8.270 nan 0.000 0.572 139 A N 1.506 124.310 122.820 -0.026 0.000 1.903 139 A HA -0.265 4.055 4.320 -0.001 0.000 0.219 139 A C 2.356 179.941 177.584 0.002 0.000 1.191 139 A CA 2.172 54.244 52.037 0.059 0.000 0.638 139 A CB -0.529 18.486 19.000 0.025 0.000 0.823 139 A HN 0.437 nan 8.150 nan 0.000 0.451 140 A N -0.194 122.556 122.820 -0.116 0.000 1.908 140 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 140 A C 1.721 179.065 177.584 -0.400 0.000 1.181 140 A CA 2.119 54.032 52.037 -0.207 0.000 0.627 140 A CB -0.829 18.058 19.000 -0.187 0.000 0.818 140 A HN 0.482 nan 8.150 nan 0.000 0.445 141 D N -1.163 118.960 120.400 -0.462 0.000 2.190 141 D HA -0.136 4.504 4.640 -0.001 0.000 0.200 141 D C 0.731 176.539 176.300 -0.820 0.000 0.992 141 D CA 1.308 54.869 54.000 -0.730 0.000 0.854 141 D CB -0.248 39.946 40.800 -1.010 0.000 0.936 141 D HN 0.551 nan 8.370 nan 0.000 0.462 142 F N -1.654 118.237 119.950 -0.098 0.000 2.654 142 F HA 0.244 4.769 4.527 -0.002 0.000 0.303 142 F C 0.060 176.015 175.800 0.259 0.000 1.099 142 F CA -0.428 57.661 58.000 0.149 0.000 1.270 142 F CB -0.571 38.666 39.000 0.394 0.000 1.024 142 F HN -0.097 nan 8.300 nan 0.000 0.548 143 H N -0.257 118.940 119.070 0.212 0.000 2.713 143 H HA -0.167 4.388 4.556 -0.001 0.000 0.311 143 H C -0.173 175.235 175.328 0.134 0.000 1.175 143 H CA 0.127 56.232 56.048 0.095 0.000 1.143 143 H CB -1.961 27.799 29.762 -0.004 0.000 1.434 143 H HN 0.223 nan 8.280 nan 0.000 0.418 144 L N 0.085 121.473 121.223 0.274 0.000 2.399 144 L HA 0.273 4.613 4.340 -0.001 0.000 0.265 144 L C 0.896 177.850 176.870 0.140 0.000 1.089 144 L CA -0.618 54.384 54.840 0.270 0.000 0.802 144 L CB 0.690 42.926 42.059 0.296 0.000 1.180 144 L HN 0.184 nan 8.230 nan 0.000 0.454 145 D N 2.100 122.578 120.400 0.129 0.000 2.347 145 D HA 0.198 4.837 4.640 -0.001 0.000 0.235 145 D C -1.828 174.517 176.300 0.074 0.000 1.149 145 D CA -2.107 51.939 54.000 0.076 0.000 0.850 145 D CB 1.730 42.571 40.800 0.067 0.000 1.061 145 D HN 0.140 nan 8.370 nan 0.000 0.487 146 P HA -0.102 nan 4.420 nan 0.000 0.218 146 P C 0.636 177.962 177.300 0.044 0.000 1.146 146 P CA 1.061 64.185 63.100 0.040 0.000 0.813 146 P CB 0.286 31.999 31.700 0.021 0.000 0.778 147 A N -1.103 121.744 122.820 0.044 0.000 2.251 147 A HA 0.082 4.401 4.320 -0.001 0.000 0.209 147 A C 1.339 178.957 177.584 0.058 0.000 1.187 147 A CA 0.347 52.411 52.037 0.046 0.000 0.823 147 A CB -0.357 18.666 19.000 0.037 0.000 0.846 147 A HN 0.080 nan 8.150 nan 0.000 0.486 148 R N -0.039 120.501 120.500 0.067 0.000 2.772 148 R HA 0.406 4.745 4.340 -0.001 0.000 0.358 148 R C -1.231 175.128 176.300 0.098 0.000 1.143 148 R CA -0.030 56.116 56.100 0.077 0.000 1.153 148 R CB 0.444 30.783 30.300 0.066 0.000 1.329 148 R HN 0.316 nan 8.270 nan 0.000 0.615 149 I N 1.306 121.933 120.570 0.096 0.000 2.330 149 I HA 0.423 4.593 4.170 -0.001 0.000 0.289 149 I C 0.151 176.335 176.117 0.110 0.000 1.001 149 I CA -0.563 60.795 61.300 0.097 0.000 1.193 149 I CB 1.666 39.703 38.000 0.061 0.000 1.345 149 I HN 0.181 nan 8.210 nan 0.000 0.461 150 A N 6.430 129.332 122.820 0.137 0.000 2.313 150 A HA 0.910 5.229 4.320 -0.001 0.000 0.323 150 A C -0.522 177.130 177.584 0.112 0.000 1.133 150 A CA -0.541 51.598 52.037 0.171 0.000 0.847 150 A CB 1.761 20.941 19.000 0.300 0.000 1.308 150 A HN 0.543 nan 8.150 nan 0.000 0.475 151 V N -2.354 117.616 119.914 0.093 0.000 2.960 151 V HA 1.036 5.155 4.120 -0.001 0.000 0.315 151 V C 0.024 176.137 176.094 0.032 0.000 1.087 151 V CA 0.100 62.427 62.300 0.044 0.000 0.982 151 V CB 1.280 33.166 31.823 0.104 0.000 1.039 151 V HN 2.026 nan 8.190 nan 0.000 0.437 152 G N -0.271 108.507 108.800 -0.037 0.000 2.506 152 G HA2 0.864 4.823 3.960 -0.001 0.000 0.292 152 G HA3 0.864 4.823 3.960 -0.001 0.000 0.292 152 G C -0.567 174.140 174.900 -0.320 0.000 1.425 152 G CA 0.065 45.133 45.100 -0.052 0.000 0.788 152 G HN 1.925 nan 8.290 nan 0.000 0.490 153 G N -0.548 108.012 108.800 -0.401 0.000 2.368 153 G HA2 0.595 4.554 3.960 -0.001 0.000 0.293 153 G HA3 0.595 4.554 3.960 -0.001 0.000 0.293 153 G C -2.069 172.574 174.900 -0.428 0.000 1.467 153 G CA -0.037 44.577 45.100 -0.809 0.000 0.804 153 G HN 1.065 nan 8.290 nan 0.000 0.535 154 D N -0.380 119.799 120.400 -0.369 0.000 2.362 154 D HA 0.667 5.306 4.640 -0.001 0.000 0.247 154 D C 0.717 176.904 176.300 -0.189 0.000 1.050 154 D CA 0.272 54.086 54.000 -0.310 0.000 0.839 154 D CB 1.913 42.600 40.800 -0.188 0.000 1.283 154 D HN 0.857 nan 8.370 nan 0.000 0.477 155 S N 1.326 116.969 115.700 -0.095 0.000 4.114 155 S HA -0.390 4.079 4.470 -0.001 0.000 0.618 155 S C 1.754 176.198 174.600 -0.260 0.000 1.937 155 S CA 2.150 60.378 58.200 0.046 0.000 4.228 155 S CB -1.579 61.721 63.200 0.165 0.000 0.216 155 S HN 1.157 nan 8.310 nan 0.000 0.528 156 A N 0.920 123.408 122.820 -0.554 0.000 1.986 156 A HA 0.079 4.398 4.320 -0.001 0.000 0.220 156 A C 2.460 179.683 177.584 -0.603 0.000 1.171 156 A CA 2.601 54.008 52.037 -1.050 0.000 0.640 156 A CB -1.566 16.352 19.000 -1.804 0.000 0.811 156 A HN 1.589 nan 8.150 nan 0.000 0.451 157 G N -0.775 107.758 108.800 -0.445 0.000 2.408 157 G HA2 0.068 4.028 3.960 -0.001 0.000 0.217 157 G HA3 0.068 4.028 3.960 -0.001 0.000 0.217 157 G C 1.464 176.184 174.900 -0.299 0.000 1.150 157 G CA 1.144 46.017 45.100 -0.379 0.000 0.776 157 G HN 0.693 nan 8.290 nan 0.000 0.542 158 G N 0.826 109.459 108.800 -0.278 0.000 2.422 158 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.218 158 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.218 158 G C 1.674 176.450 174.900 -0.205 0.000 1.140 158 G CA 1.096 46.066 45.100 -0.218 0.000 0.775 158 G HN 0.491 nan 8.290 nan 0.000 0.545 159 N N 0.889 119.468 118.700 -0.201 0.000 2.084 159 N HA -0.074 4.665 4.740 -0.001 0.000 0.190 159 N C 2.310 177.727 175.510 -0.156 0.000 1.030 159 N CA 1.069 54.035 53.050 -0.140 0.000 0.849 159 N CB -0.321 38.204 38.487 0.063 0.000 1.012 159 N HN 0.345 nan 8.380 nan 0.000 0.423 160 L N 0.797 121.887 121.223 -0.221 0.000 2.046 160 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 160 L C 2.793 179.427 176.870 -0.393 0.000 1.077 160 L CA 1.335 55.937 54.840 -0.397 0.000 0.747 160 L CB -0.623 40.990 42.059 -0.744 0.000 0.896 160 L HN 0.205 nan 8.230 nan 0.000 0.432 161 A N 0.101 122.802 122.820 -0.199 0.000 1.902 161 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 161 A C 2.549 180.084 177.584 -0.082 0.000 1.181 161 A CA 1.734 53.765 52.037 -0.010 0.000 0.623 161 A CB -0.680 18.346 19.000 0.044 0.000 0.818 161 A HN 0.399 nan 8.150 nan 0.000 0.443 162 A N -0.639 122.102 122.820 -0.131 0.000 1.902 162 A HA 0.005 4.325 4.320 -0.001 0.000 0.217 162 A C 2.228 179.734 177.584 -0.129 0.000 1.181 162 A CA 1.816 53.785 52.037 -0.114 0.000 0.623 162 A CB -0.874 17.957 19.000 -0.283 0.000 0.818 162 A HN 0.389 nan 8.150 nan 0.000 0.443 163 V N -0.432 119.360 119.914 -0.204 0.000 2.358 163 V HA -0.198 3.922 4.120 -0.001 0.000 0.246 163 V C 2.712 178.552 176.094 -0.422 0.000 1.047 163 V CA 2.363 64.467 62.300 -0.327 0.000 1.035 163 V CB -1.222 30.405 31.823 -0.327 0.000 0.658 163 V HN 0.590 nan 8.190 nan 0.000 0.452 164 T N -0.058 114.320 114.554 -0.295 0.000 2.720 164 T HA -0.206 4.143 4.350 -0.001 0.000 0.268 164 T C 2.144 176.790 174.700 -0.089 0.000 1.037 164 T CA 1.954 63.952 62.100 -0.170 0.000 1.144 164 T CB -0.276 68.540 68.868 -0.087 0.000 0.864 164 T HN 0.504 nan 8.240 nan 0.000 0.444 165 S N 0.996 116.648 115.700 -0.081 0.000 2.370 165 S HA -0.019 4.451 4.470 -0.001 0.000 0.226 165 S C 2.031 176.584 174.600 -0.078 0.000 1.033 165 S CA 0.968 59.147 58.200 -0.035 0.000 1.011 165 S CB -0.397 62.798 63.200 -0.008 0.000 0.852 165 S HN 0.454 nan 8.310 nan 0.000 0.457 166 I N 1.151 121.613 120.570 -0.181 0.000 2.202 166 I HA -0.158 4.011 4.170 -0.001 0.000 0.242 166 I C 2.142 178.094 176.117 -0.274 0.000 1.091 166 I CA 1.040 62.186 61.300 -0.257 0.000 1.368 166 I CB -0.420 37.323 38.000 -0.429 0.000 1.058 166 I HN 0.218 nan 8.210 nan 0.000 0.410 167 L N 0.726 121.684 121.223 -0.442 0.000 2.042 167 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 167 L C 2.860 179.585 176.870 -0.241 0.000 1.076 167 L CA 1.444 56.022 54.840 -0.437 0.000 0.749 167 L CB -0.640 41.023 42.059 -0.660 0.000 0.893 167 L HN 0.262 nan 8.230 nan 0.000 0.432 168 A N -0.247 122.554 122.820 -0.032 0.000 1.972 168 A HA -0.252 4.067 4.320 -0.001 0.000 0.219 168 A C 2.396 180.018 177.584 0.064 0.000 1.169 168 A CA 1.918 54.048 52.037 0.155 0.000 0.635 168 A CB -0.410 18.701 19.000 0.185 0.000 0.810 168 A HN 0.367 nan 8.150 nan 0.000 0.446 169 K N -0.090 120.321 120.400 0.018 0.000 2.007 169 K HA -0.149 4.171 4.320 -0.001 0.000 0.206 169 K C 1.835 178.462 176.600 0.045 0.000 1.047 169 K CA 1.513 57.823 56.287 0.038 0.000 0.937 169 K CB -0.227 32.297 32.500 0.041 0.000 0.718 169 K HN 0.593 nan 8.250 nan 0.000 0.438 170 E N 0.244 120.464 120.200 0.034 0.000 2.110 170 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 170 E C 1.923 178.540 176.600 0.027 0.000 0.988 170 E CA 0.959 57.396 56.400 0.061 0.000 0.804 170 E CB 0.030 29.793 29.700 0.106 0.000 0.745 170 E HN 0.302 nan 8.360 nan 0.000 0.458 171 R N -0.474 120.015 120.500 -0.018 0.000 2.310 171 R HA 0.066 4.405 4.340 -0.001 0.000 0.202 171 R C 1.179 177.504 176.300 0.041 0.000 0.933 171 R CA 0.503 56.593 56.100 -0.016 0.000 1.054 171 R CB 0.486 30.715 30.300 -0.117 0.000 0.985 171 R HN 0.262 nan 8.270 nan 0.000 0.489 172 G N 0.063 108.894 108.800 0.051 0.000 2.176 172 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.253 172 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.253 172 G C 0.309 175.253 174.900 0.073 0.000 0.979 172 G CA -0.132 45.003 45.100 0.058 0.000 0.641 172 G HN 0.761 nan 8.290 nan 0.000 0.530 173 G N -1.207 107.657 108.800 0.106 0.000 2.341 173 G HA2 0.617 4.576 3.960 -0.001 0.000 0.293 173 G HA3 0.617 4.576 3.960 -0.001 0.000 0.293 173 G C -3.088 171.924 174.900 0.186 0.000 1.298 173 G CA 0.186 45.354 45.100 0.114 0.000 0.868 173 G HN 0.631 nan 8.290 nan 0.000 0.540 174 P HA 0.489 nan 4.420 nan 0.000 0.274 174 P C 0.098 177.427 177.300 0.049 0.000 1.256 174 P CA 0.298 63.422 63.100 0.040 0.000 0.795 174 P CB 0.916 32.607 31.700 -0.015 0.000 1.038 175 A N 1.285 124.129 122.820 0.040 0.000 2.454 175 A HA 0.330 4.649 4.320 -0.001 0.000 0.260 175 A C -0.191 177.424 177.584 0.051 0.000 1.106 175 A CA -0.077 51.988 52.037 0.047 0.000 0.780 175 A CB -0.770 18.255 19.000 0.043 0.000 1.044 175 A HN 0.531 nan 8.150 nan 0.000 0.498 176 L N 3.086 124.346 121.223 0.062 0.000 2.333 176 L HA 0.690 5.029 4.340 -0.001 0.000 0.280 176 L C 0.759 177.688 176.870 0.098 0.000 1.004 176 L CA 0.215 55.100 54.840 0.075 0.000 0.820 176 L CB 1.394 43.493 42.059 0.068 0.000 1.247 176 L HN 0.700 nan 8.230 nan 0.000 0.416 177 A N 4.616 127.511 122.820 0.126 0.000 2.030 177 A HA 0.304 4.623 4.320 -0.001 0.000 0.215 177 A C 0.256 178.002 177.584 0.271 0.000 1.164 177 A CA 0.654 52.786 52.037 0.159 0.000 0.697 177 A CB -0.166 18.915 19.000 0.134 0.000 0.827 177 A HN 0.699 nan 8.150 nan 0.000 0.457 178 F N -1.497 118.487 119.950 0.058 0.000 2.719 178 F HA 0.458 4.989 4.527 0.006 0.000 0.309 178 F C -1.854 173.993 175.800 0.078 0.000 1.138 178 F CA -0.799 57.243 58.000 0.069 0.000 0.943 178 F CB 1.022 40.062 39.000 0.066 0.000 1.304 178 F HN 0.036 nan 8.300 nan 0.000 0.445 179 Q N 4.321 123.677 119.800 -0.739 0.000 2.327 179 Q HA 0.539 4.878 4.340 -0.001 0.000 0.270 179 Q C -1.736 173.846 176.000 -0.697 0.000 1.022 179 Q CA -1.036 54.482 55.803 -0.476 0.000 0.773 179 Q CB 2.797 31.386 28.738 -0.248 0.000 1.251 179 Q HN 0.577 nan 8.270 nan 0.000 0.457 180 L N 4.689 125.773 121.223 -0.232 0.000 2.272 180 L HA 0.387 4.726 4.340 -0.001 0.000 0.284 180 L C -1.541 175.341 176.870 0.020 0.000 1.045 180 L CA -0.127 54.727 54.840 0.024 0.000 0.842 180 L CB 0.547 42.762 42.059 0.260 0.000 1.224 180 L HN 0.554 nan 8.230 nan 0.000 0.430 181 L N 6.759 127.989 121.223 0.012 0.000 2.277 181 L HA 0.473 4.812 4.340 -0.001 0.000 0.284 181 L C -0.434 176.399 176.870 -0.061 0.000 1.028 181 L CA -0.415 54.396 54.840 -0.049 0.000 0.835 181 L CB 0.996 43.025 42.059 -0.050 0.000 1.215 181 L HN 0.491 nan 8.230 nan 0.000 0.425 182 I N 4.653 125.110 120.570 -0.187 0.000 2.301 182 I HA 0.093 4.262 4.170 -0.001 0.000 0.292 182 I C -0.134 175.571 176.117 -0.687 0.000 1.046 182 I CA -0.792 60.242 61.300 -0.444 0.000 1.282 182 I CB 0.215 37.833 38.000 -0.637 0.000 1.409 182 I HN 0.590 nan 8.210 nan 0.000 0.484 183 Y N 5.060 125.344 120.300 -0.025 0.000 2.958 183 Y HA -0.189 4.361 4.550 -0.000 0.000 0.212 183 Y C -2.310 173.606 175.900 0.026 0.000 1.168 183 Y CA -1.265 56.839 58.100 0.007 0.000 0.896 183 Y CB -2.241 36.174 38.460 -0.074 0.000 1.183 183 Y HN 0.416 nan 8.280 nan 0.000 0.476 184 P HA 0.091 nan 4.420 nan 0.000 0.272 184 P C 0.103 177.420 177.300 0.028 0.000 1.223 184 P CA -0.119 62.971 63.100 -0.016 0.000 0.784 184 P CB 1.916 33.552 31.700 -0.108 0.000 0.923 185 S N 1.002 116.683 115.700 -0.032 0.000 3.700 185 S HA 0.150 4.619 4.470 -0.001 0.000 0.192 185 S C 1.148 175.705 174.600 -0.071 0.000 1.430 185 S CA -0.409 57.790 58.200 -0.001 0.000 0.999 185 S CB -1.348 61.837 63.200 -0.025 0.000 1.411 185 S HN 0.500 nan 8.310 nan 0.000 0.491 186 T N -0.207 114.273 114.554 -0.123 0.000 3.148 186 T HA 0.451 4.801 4.350 -0.001 0.000 0.253 186 T C 1.193 175.807 174.700 -0.143 0.000 1.134 186 T CA 0.190 62.135 62.100 -0.258 0.000 1.051 186 T CB -0.519 68.019 68.868 -0.549 0.000 0.959 186 T HN 1.013 nan 8.240 nan 0.000 0.525 187 G N 1.215 109.973 108.800 -0.070 0.000 2.757 187 G HA2 0.194 4.153 3.960 -0.001 0.000 0.638 187 G HA3 0.194 4.153 3.960 -0.001 0.000 0.638 187 G C -0.766 174.231 174.900 0.162 0.000 1.344 187 G CA -0.389 44.665 45.100 -0.078 0.000 0.855 187 G HN 1.337 nan 8.290 nan 0.000 0.537 188 Y N -2.931 117.412 120.300 0.072 0.000 2.774 188 Y HA 0.656 5.205 4.550 -0.001 0.000 0.346 188 Y C -1.033 174.934 175.900 0.112 0.000 1.222 188 Y CA -0.866 57.293 58.100 0.099 0.000 1.088 188 Y CB 0.724 39.241 38.460 0.095 0.000 1.354 188 Y HN 0.745 nan 8.280 nan 0.000 0.455 189 D N 2.112 122.692 120.400 0.300 0.000 2.295 189 D HA 0.387 5.026 4.640 -0.001 0.000 0.248 189 D C -2.044 174.433 176.300 0.295 0.000 1.154 189 D CA -2.582 51.542 54.000 0.206 0.000 0.857 189 D CB 1.775 42.719 40.800 0.240 0.000 1.117 189 D HN 0.357 nan 8.370 nan 0.000 0.468 190 P HA -0.042 nan 4.420 nan 0.000 0.223 190 P C 0.372 177.731 177.300 0.098 0.000 1.144 190 P CA 0.834 64.052 63.100 0.196 0.000 0.783 190 P CB 0.308 32.055 31.700 0.079 0.000 0.771 191 A N -1.927 120.884 122.820 -0.015 0.000 2.308 191 A HA 0.056 4.375 4.320 -0.001 0.000 0.217 191 A C 0.397 177.700 177.584 -0.467 0.000 1.216 191 A CA 0.478 52.379 52.037 -0.226 0.000 0.864 191 A CB -0.501 18.312 19.000 -0.312 0.000 0.902 191 A HN 0.162 nan 8.150 nan 0.000 0.499 192 H N -0.041 119.099 119.070 0.116 0.000 3.083 192 H HA 0.171 4.727 4.556 -0.001 0.000 0.217 192 H C -2.992 172.399 175.328 0.104 0.000 1.397 192 H CA -1.536 54.568 56.048 0.093 0.000 1.248 192 H CB 0.046 29.860 29.762 0.085 0.000 2.199 192 H HN 0.308 nan 8.280 nan 0.000 0.521 193 P HA 0.087 nan 4.420 nan 0.000 0.271 193 P C -2.297 174.969 177.300 -0.057 0.000 1.226 193 P CA -0.824 62.266 63.100 -0.016 0.000 0.765 193 P CB 1.040 32.714 31.700 -0.044 0.000 0.835 194 P HA -0.032 nan 4.420 nan 0.000 0.270 194 P C 0.923 178.177 177.300 -0.076 0.000 1.227 194 P CA -0.106 62.953 63.100 -0.069 0.000 0.788 194 P CB 0.616 32.273 31.700 -0.073 0.000 0.926 195 A N 2.413 125.208 122.820 -0.042 0.000 1.869 195 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 195 A C 2.401 179.956 177.584 -0.047 0.000 1.203 195 A CA 3.095 55.111 52.037 -0.035 0.000 0.638 195 A CB -1.954 17.029 19.000 -0.028 0.000 0.831 195 A HN 0.722 nan 8.150 nan 0.000 0.450 196 S N -0.096 115.569 115.700 -0.058 0.000 2.402 196 S HA -0.184 4.285 4.470 -0.001 0.000 0.233 196 S C 1.782 176.349 174.600 -0.055 0.000 1.030 196 S CA 1.538 59.701 58.200 -0.060 0.000 1.003 196 S CB -0.686 62.477 63.200 -0.063 0.000 0.813 196 S HN 0.382 nan 8.310 nan 0.000 0.477 197 I N 2.489 123.003 120.570 -0.094 0.000 2.208 197 I HA -0.116 4.053 4.170 -0.001 0.000 0.245 197 I C 2.683 178.781 176.117 -0.032 0.000 1.097 197 I CA 1.475 62.715 61.300 -0.100 0.000 1.363 197 I CB -1.273 36.587 38.000 -0.234 0.000 1.051 197 I HN 0.420 nan 8.210 nan 0.000 0.413 198 E N 0.834 121.019 120.200 -0.025 0.000 2.051 198 E HA -0.147 4.202 4.350 -0.001 0.000 0.189 198 E C 1.988 178.606 176.600 0.031 0.000 0.979 198 E CA 0.795 57.200 56.400 0.008 0.000 0.803 198 E CB -0.378 29.325 29.700 0.005 0.000 0.761 198 E HN 0.555 nan 8.360 nan 0.000 0.451 199 E N 1.390 121.603 120.200 0.022 0.000 2.033 199 E HA -0.129 4.221 4.350 -0.001 0.000 0.199 199 E C 1.000 177.658 176.600 0.097 0.000 1.011 199 E CA 1.073 57.499 56.400 0.044 0.000 0.815 199 E CB -0.108 29.596 29.700 0.008 0.000 0.755 199 E HN 0.144 nan 8.360 nan 0.000 0.451 200 N N 0.237 118.984 118.700 0.079 0.000 2.378 200 N HA 0.162 4.902 4.740 -0.001 0.000 0.243 200 N C 0.576 176.210 175.510 0.207 0.000 1.137 200 N CA 0.300 53.452 53.050 0.171 0.000 0.862 200 N CB 0.782 39.264 38.487 -0.007 0.000 1.116 200 N HN 0.110 nan 8.380 nan 0.000 0.499 201 A N 0.247 123.153 122.820 0.144 0.000 1.940 201 A HA -0.101 4.219 4.320 -0.001 0.000 0.219 201 A C 0.931 178.591 177.584 0.126 0.000 1.176 201 A CA 1.376 53.481 52.037 0.114 0.000 0.631 201 A CB 0.184 19.232 19.000 0.080 0.000 0.814 201 A HN 0.124 nan 8.150 nan 0.000 0.446 202 E N -3.479 116.803 120.200 0.137 0.000 2.369 202 E HA 0.465 4.814 4.350 -0.001 0.000 0.270 202 E C 0.353 176.941 176.600 -0.019 0.000 0.909 202 E CA -0.080 56.360 56.400 0.068 0.000 0.775 202 E CB 1.364 31.078 29.700 0.024 0.000 1.270 202 E HN 0.707 nan 8.360 nan 0.000 0.445 203 G N 0.890 109.608 108.800 -0.137 0.000 2.159 203 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.256 203 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.256 203 G C -0.118 174.377 174.900 -0.674 0.000 0.977 203 G CA 0.403 45.252 45.100 -0.417 0.000 0.652 203 G HN 0.397 nan 8.290 nan 0.000 0.531 204 Y N -1.487 118.840 120.300 0.044 0.000 2.614 204 Y HA 0.490 5.040 4.550 -0.001 0.000 0.296 204 Y C 1.266 177.208 175.900 0.070 0.000 0.942 204 Y CA -0.323 57.808 58.100 0.052 0.000 1.111 204 Y CB 0.372 38.886 38.460 0.090 0.000 1.182 204 Y HN 0.184 nan 8.280 nan 0.000 0.624 205 L N -1.391 119.920 121.223 0.145 0.000 3.470 205 L HA -0.344 3.995 4.340 -0.001 0.000 0.128 205 L C -0.069 176.899 176.870 0.164 0.000 4.405 205 L CA 1.436 56.369 54.840 0.155 0.000 0.603 205 L CB -0.845 41.331 42.059 0.194 0.000 3.528 205 L HN 0.348 nan 8.230 nan 0.000 0.821 206 L N 1.487 122.819 121.223 0.182 0.000 2.283 206 L HA 0.515 4.854 4.340 -0.001 0.000 0.287 206 L C 0.523 177.476 176.870 0.137 0.000 1.073 206 L CA 1.043 55.974 54.840 0.151 0.000 0.822 206 L CB 0.504 42.575 42.059 0.022 0.000 1.186 206 L HN 0.464 nan 8.230 nan 0.000 0.436 207 T N 0.697 115.328 114.554 0.128 0.000 2.949 207 T HA 0.573 4.922 4.350 -0.001 0.000 0.287 207 T C 1.133 175.898 174.700 0.108 0.000 1.034 207 T CA -0.266 61.895 62.100 0.102 0.000 1.018 207 T CB 1.407 70.312 68.868 0.062 0.000 1.135 207 T HN 0.508 nan 8.240 nan 0.000 0.532 208 G N 0.003 108.861 108.800 0.096 0.000 2.408 208 G HA2 0.077 4.037 3.960 -0.001 0.000 0.217 208 G HA3 0.077 4.037 3.960 -0.001 0.000 0.217 208 G C 1.498 176.459 174.900 0.102 0.000 1.150 208 G CA 0.584 45.748 45.100 0.107 0.000 0.776 208 G HN 1.024 nan 8.290 nan 0.000 0.542 209 G N 0.488 109.327 108.800 0.065 0.000 2.418 209 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.217 209 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.217 209 G C 1.786 176.712 174.900 0.042 0.000 1.158 209 G CA 0.987 46.117 45.100 0.050 0.000 0.771 209 G HN 0.395 nan 8.290 nan 0.000 0.545 210 M N -0.220 119.375 119.600 -0.007 0.000 2.086 210 M HA 0.033 4.513 4.480 -0.001 0.000 0.261 210 M C 2.692 178.963 176.300 -0.049 0.000 1.067 210 M CA 1.373 56.582 55.300 -0.152 0.000 1.116 210 M CB -0.150 32.396 32.600 -0.090 0.000 1.348 210 M HN 0.227 nan 8.290 nan 0.000 0.407 211 M N -0.442 119.281 119.600 0.204 0.000 2.108 211 M HA -0.253 4.227 4.480 -0.001 0.000 0.261 211 M C 2.114 178.616 176.300 0.337 0.000 1.066 211 M CA 1.431 56.961 55.300 0.384 0.000 1.107 211 M CB -0.631 32.158 32.600 0.314 0.000 1.356 211 M HN 0.339 nan 8.290 nan 0.000 0.406 212 L N -0.545 120.813 121.223 0.224 0.000 2.093 212 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 212 L C 2.055 179.022 176.870 0.163 0.000 1.085 212 L CA 1.811 56.757 54.840 0.175 0.000 0.755 212 L CB -0.787 41.351 42.059 0.131 0.000 0.904 212 L HN 0.389 nan 8.230 nan 0.000 0.435 213 W N -0.123 121.160 121.300 -0.028 0.000 2.335 213 W HA -0.258 4.401 4.660 -0.001 0.000 0.311 213 W C 2.268 178.811 176.519 0.040 0.000 1.213 213 W CA 2.186 59.486 57.345 -0.074 0.000 1.274 213 W CB -0.583 28.735 29.460 -0.236 0.000 1.148 213 W HN 0.187 nan 8.180 nan 0.000 0.498 214 F N 0.257 120.386 119.950 0.298 0.000 2.126 214 F HA -0.248 4.278 4.527 -0.000 0.000 0.299 214 F C 2.550 178.409 175.800 0.098 0.000 1.096 214 F CA 1.728 59.849 58.000 0.201 0.000 1.255 214 F CB -0.692 38.557 39.000 0.416 0.000 0.997 214 F HN -0.239 nan 8.300 nan 0.000 0.479 215 R N 0.242 120.927 120.500 0.307 0.000 2.096 215 R HA -0.155 4.184 4.340 -0.001 0.000 0.235 215 R C 1.640 177.882 176.300 -0.096 0.000 1.127 215 R CA 1.593 57.741 56.100 0.079 0.000 0.968 215 R CB -0.421 29.902 30.300 0.039 0.000 0.861 215 R HN 0.221 nan 8.270 nan 0.000 0.440 216 D N 0.183 120.505 120.400 -0.131 0.000 2.117 216 D HA -0.146 4.493 4.640 -0.001 0.000 0.197 216 D C 2.056 178.216 176.300 -0.233 0.000 0.987 216 D CA 1.039 54.917 54.000 -0.204 0.000 0.829 216 D CB -0.109 40.545 40.800 -0.245 0.000 0.961 216 D HN 0.121 nan 8.370 nan 0.000 0.460 217 Q N -0.518 119.093 119.800 -0.315 0.000 2.050 217 Q HA -0.158 4.181 4.340 -0.001 0.000 0.202 217 Q C 2.159 178.154 176.000 -0.009 0.000 0.980 217 Q CA 1.001 56.662 55.803 -0.237 0.000 0.840 217 Q CB -0.698 27.833 28.738 -0.344 0.000 0.898 217 Q HN 0.442 nan 8.270 nan 0.000 0.424 218 Y N 0.629 120.861 120.300 -0.113 0.000 2.206 218 Y HA 0.065 4.614 4.550 -0.001 0.000 0.292 218 Y C 0.863 176.643 175.900 -0.200 0.000 1.123 218 Y CA 0.369 58.401 58.100 -0.113 0.000 1.142 218 Y CB -0.001 38.359 38.460 -0.167 0.000 1.006 218 Y HN -0.076 nan 8.280 nan 0.000 0.518 219 L N 0.870 121.862 121.223 -0.385 0.000 2.421 219 L HA 0.165 4.505 4.340 -0.001 0.000 0.263 219 L C 1.087 177.779 176.870 -0.296 0.000 1.122 219 L CA -0.331 54.189 54.840 -0.533 0.000 0.804 219 L CB 0.539 42.167 42.059 -0.718 0.000 1.150 219 L HN 0.140 nan 8.230 nan 0.000 0.457 220 N N -0.334 118.220 118.700 -0.244 0.000 2.414 220 N HA 0.025 4.765 4.740 -0.001 0.000 0.177 220 N C 0.033 175.461 175.510 -0.137 0.000 1.062 220 N CA 0.389 53.352 53.050 -0.145 0.000 0.890 220 N CB 0.801 39.236 38.487 -0.087 0.000 1.070 220 N HN 0.726 nan 8.380 nan 0.000 0.454 221 S N -0.905 114.693 115.700 -0.170 0.000 2.625 221 S HA 0.343 4.813 4.470 -0.001 0.000 0.271 221 S C 0.579 175.074 174.600 -0.175 0.000 1.161 221 S CA -0.692 57.425 58.200 -0.139 0.000 0.820 221 S CB 1.050 64.193 63.200 -0.096 0.000 1.137 221 S HN -0.221 nan 8.310 nan 0.000 0.470 222 L N 1.346 122.489 121.223 -0.134 0.000 2.131 222 L HA 0.012 4.351 4.340 -0.001 0.000 0.210 222 L C 2.491 179.280 176.870 -0.136 0.000 1.092 222 L CA 1.833 56.593 54.840 -0.133 0.000 0.759 222 L CB -1.878 40.128 42.059 -0.088 0.000 0.903 222 L HN 0.855 nan 8.230 nan 0.000 0.435 223 E N -0.092 120.042 120.200 -0.109 0.000 2.160 223 E HA -0.236 4.113 4.350 -0.001 0.000 0.195 223 E C 1.717 178.256 176.600 -0.102 0.000 0.991 223 E CA 0.919 57.266 56.400 -0.089 0.000 0.810 223 E CB -0.056 29.604 29.700 -0.066 0.000 0.742 223 E HN 0.579 nan 8.360 nan 0.000 0.466 224 E N 0.480 120.580 120.200 -0.168 0.000 2.472 224 E HA -0.101 4.248 4.350 -0.001 0.000 0.200 224 E C 1.830 178.203 176.600 -0.378 0.000 1.046 224 E CA 0.117 56.361 56.400 -0.260 0.000 0.871 224 E CB 0.019 29.430 29.700 -0.481 0.000 0.806 224 E HN 0.286 nan 8.360 nan 0.000 0.533 225 L N 0.328 121.374 121.223 -0.295 0.000 2.201 225 L HA -0.106 4.233 4.340 -0.001 0.000 0.212 225 L C 2.149 179.050 176.870 0.050 0.000 1.105 225 L CA 1.363 56.085 54.840 -0.197 0.000 0.775 225 L CB -0.180 41.792 42.059 -0.145 0.000 0.913 225 L HN 0.236 nan 8.230 nan 0.000 0.440 226 T N -5.758 108.804 114.554 0.014 0.000 3.132 226 T HA 0.050 4.400 4.350 -0.001 0.000 0.274 226 T C 0.608 175.357 174.700 0.081 0.000 1.011 226 T CA -0.470 61.660 62.100 0.049 0.000 0.899 226 T CB -0.311 68.559 68.868 0.003 0.000 1.089 226 T HN 0.086 nan 8.240 nan 0.000 0.543 227 H N 3.962 123.024 119.070 -0.012 0.000 2.929 227 H HA 0.158 4.713 4.556 -0.001 0.000 0.317 227 H C -1.560 173.823 175.328 0.092 0.000 1.031 227 H CA -1.737 54.309 56.048 -0.004 0.000 1.466 227 H CB 1.690 31.445 29.762 -0.011 0.000 1.482 227 H HN 0.029 nan 8.280 nan 0.000 0.561 228 P HA -0.173 nan 4.420 nan 0.000 0.221 228 P C 1.113 178.858 177.300 0.742 0.000 1.145 228 P CA 1.371 64.679 63.100 0.346 0.000 0.795 228 P CB -0.132 31.657 31.700 0.149 0.000 0.775 229 W N -2.256 119.387 121.300 0.572 0.000 3.180 229 W HA 0.082 4.742 4.660 -0.000 0.000 0.254 229 W C 1.765 178.467 176.519 0.305 0.000 1.318 229 W CA -0.691 56.848 57.345 0.324 0.000 1.608 229 W CB -0.084 29.514 29.460 0.229 0.000 1.124 229 W HN -0.084 nan 8.180 nan 0.000 0.694 230 F N -0.277 119.824 119.950 0.252 0.000 2.557 230 F HA 0.260 4.786 4.527 -0.000 0.000 0.278 230 F C 0.961 176.773 175.800 0.020 0.000 1.051 230 F CA 0.682 58.632 58.000 -0.084 0.000 1.357 230 F CB 0.027 38.702 39.000 -0.542 0.000 1.104 230 F HN -0.474 nan 8.300 nan 0.000 0.654 231 S N 3.839 119.532 115.700 -0.011 0.000 2.252 231 S HA 0.257 4.727 4.470 -0.001 0.000 0.180 231 S C -1.923 172.744 174.600 0.112 0.000 1.534 231 S CA -1.079 57.075 58.200 -0.077 0.000 1.141 231 S CB 0.846 64.035 63.200 -0.018 0.000 1.122 231 S HN 0.149 nan 8.310 nan 0.000 0.475 232 P HA -0.080 nan 4.420 nan 0.000 0.223 232 P C 1.455 178.993 177.300 0.396 0.000 1.144 232 P CA 0.566 63.824 63.100 0.263 0.000 0.783 232 P CB 0.179 31.949 31.700 0.116 0.000 0.771 233 V N -0.282 119.832 119.914 0.333 0.000 2.867 233 V HA -0.142 3.977 4.120 -0.001 0.000 0.260 233 V C 2.116 178.373 176.094 0.271 0.000 1.099 233 V CA 1.331 63.884 62.300 0.422 0.000 1.122 233 V CB -0.961 31.072 31.823 0.349 0.000 0.708 233 V HN 0.014 nan 8.190 nan 0.000 0.490 234 L N -1.322 120.041 121.223 0.233 0.000 2.567 234 L HA 0.161 4.501 4.340 -0.001 0.000 0.225 234 L C 0.880 177.852 176.870 0.171 0.000 1.119 234 L CA -0.233 54.706 54.840 0.165 0.000 0.871 234 L CB -0.312 41.818 42.059 0.119 0.000 1.036 234 L HN 0.333 nan 8.230 nan 0.000 0.459 235 Y N 4.085 124.464 120.300 0.131 0.000 2.721 235 Y HA 0.004 4.554 4.550 -0.001 0.000 0.329 235 Y C -1.030 174.915 175.900 0.075 0.000 1.211 235 Y CA -2.050 56.118 58.100 0.113 0.000 1.512 235 Y CB 0.575 39.165 38.460 0.216 0.000 1.249 235 Y HN -0.050 nan 8.280 nan 0.000 0.549 236 P HA -0.090 nan 4.420 nan 0.000 0.230 236 P C -0.486 176.642 177.300 -0.286 0.000 1.158 236 P CA 1.148 64.047 63.100 -0.335 0.000 0.769 236 P CB 0.446 31.942 31.700 -0.339 0.000 0.807 237 D N -0.265 119.897 120.400 -0.396 0.000 2.429 237 D HA 0.191 4.830 4.640 -0.001 0.000 0.255 237 D C 0.563 177.060 176.300 0.329 0.000 1.257 237 D CA -0.315 53.672 54.000 -0.021 0.000 0.890 237 D CB -0.106 40.670 40.800 -0.040 0.000 1.267 237 D HN -0.148 nan 8.370 nan 0.000 0.521 238 L N 1.255 122.627 121.223 0.248 0.000 2.612 238 L HA 0.155 4.494 4.340 -0.001 0.000 0.230 238 L C 1.036 177.975 176.870 0.115 0.000 1.140 238 L CA -0.146 54.826 54.840 0.221 0.000 0.896 238 L CB -0.386 41.742 42.059 0.114 0.000 1.065 238 L HN 0.294 nan 8.230 nan 0.000 0.447 239 S N -0.341 115.421 115.700 0.104 0.000 2.579 239 S HA 0.362 4.831 4.470 -0.001 0.000 0.275 239 S C 1.358 176.002 174.600 0.073 0.000 1.345 239 S CA 0.117 58.357 58.200 0.066 0.000 1.031 239 S CB 1.250 64.482 63.200 0.054 0.000 0.892 239 S HN 0.482 nan 8.310 nan 0.000 0.529 240 G N 1.134 109.966 108.800 0.054 0.000 2.168 240 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.263 240 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.263 240 G C 0.013 174.946 174.900 0.054 0.000 0.977 240 G CA 0.430 45.562 45.100 0.054 0.000 0.659 240 G HN 0.764 nan 8.290 nan 0.000 0.533 241 L N 0.595 121.848 121.223 0.050 0.000 2.466 241 L HA 0.396 4.736 4.340 -0.001 0.000 0.257 241 L C -1.456 175.439 176.870 0.041 0.000 1.189 241 L CA -2.021 52.844 54.840 0.043 0.000 0.813 241 L CB 0.308 42.389 42.059 0.038 0.000 1.118 241 L HN -0.083 nan 8.230 nan 0.000 0.471 242 P HA 0.138 nan 4.420 nan 0.000 0.269 242 P C -2.500 174.825 177.300 0.042 0.000 1.209 242 P CA -0.963 62.171 63.100 0.057 0.000 0.776 242 P CB -0.083 31.651 31.700 0.057 0.000 0.876 243 P HA 0.169 nan 4.420 nan 0.000 0.267 243 P C -0.830 176.458 177.300 -0.020 0.000 1.200 243 P CA 0.614 63.786 63.100 0.121 0.000 0.772 243 P CB 0.369 32.225 31.700 0.261 0.000 0.855 244 A N 2.694 125.481 122.820 -0.054 0.000 2.469 244 A HA 0.687 5.007 4.320 -0.001 0.000 0.299 244 A C -1.921 175.638 177.584 -0.042 0.000 1.098 244 A CA -0.489 51.392 52.037 -0.260 0.000 0.737 244 A CB 1.182 20.102 19.000 -0.133 0.000 1.312 244 A HN 0.510 nan 8.150 nan 0.000 0.414 245 Y N 1.042 121.201 120.300 -0.235 0.000 2.361 245 Y HA 0.717 5.268 4.550 0.002 0.000 0.337 245 Y C -1.231 174.695 175.900 0.044 0.000 0.965 245 Y CA -0.816 57.327 58.100 0.071 0.000 1.091 245 Y CB 1.270 39.944 38.460 0.356 0.000 1.182 245 Y HN 0.565 nan 8.280 nan 0.000 0.450 246 I N 5.911 126.152 120.570 -0.549 0.000 2.465 246 I HA 0.702 4.872 4.170 -0.001 0.000 0.291 246 I C -0.638 175.211 176.117 -0.447 0.000 1.014 246 I CA -1.050 60.050 61.300 -0.333 0.000 1.093 246 I CB 1.868 39.802 38.000 -0.111 0.000 1.267 246 I HN 0.788 nan 8.210 nan 0.000 0.431 247 A N 4.276 127.036 122.820 -0.100 0.000 2.318 247 A HA 0.827 5.146 4.320 -0.001 0.000 0.324 247 A C -0.134 177.638 177.584 0.313 0.000 1.170 247 A CA -0.441 51.736 52.037 0.234 0.000 0.810 247 A CB 1.059 20.381 19.000 0.537 0.000 1.198 247 A HN 0.726 nan 8.150 nan 0.000 0.484 248 T N -0.900 113.882 114.554 0.380 0.000 2.924 248 T HA 0.822 5.171 4.350 -0.001 0.000 0.291 248 T C -0.279 174.701 174.700 0.468 0.000 1.045 248 T CA -0.189 62.124 62.100 0.354 0.000 1.015 248 T CB 1.817 70.792 68.868 0.177 0.000 1.103 248 T HN 1.619 nan 8.240 nan 0.000 0.496 249 A N 1.272 124.318 122.820 0.377 0.000 2.330 249 A HA 0.583 4.902 4.320 -0.001 0.000 0.327 249 A C 1.141 178.792 177.584 0.112 0.000 1.155 249 A CA -0.704 51.527 52.037 0.322 0.000 0.803 249 A CB 1.576 20.778 19.000 0.337 0.000 1.208 249 A HN 0.929 nan 8.150 nan 0.000 0.477 250 Q N 1.637 121.448 119.800 0.020 0.000 2.045 250 Q HA -0.173 4.167 4.340 -0.001 0.000 0.206 250 Q C -0.252 175.496 176.000 -0.420 0.000 0.991 250 Q CA 2.248 57.910 55.803 -0.236 0.000 0.851 250 Q CB -0.485 28.022 28.738 -0.384 0.000 0.911 250 Q HN 0.776 nan 8.270 nan 0.000 0.418 251 Y N 0.756 120.942 120.300 -0.190 0.000 2.826 251 Y HA 0.323 4.872 4.550 -0.001 0.000 0.371 251 Y C -0.692 174.994 175.900 -0.358 0.000 1.252 251 Y CA -0.480 57.326 58.100 -0.489 0.000 1.813 251 Y CB -0.016 38.009 38.460 -0.725 0.000 1.913 251 Y HN 0.013 nan 8.280 nan 0.000 0.447 252 D N 1.062 121.401 120.400 -0.103 0.000 2.863 252 D HA 0.229 4.868 4.640 -0.001 0.000 0.245 252 D C -2.155 174.142 176.300 -0.006 0.000 1.211 252 D CA -2.652 51.361 54.000 0.022 0.000 0.888 252 D CB 2.672 43.547 40.800 0.126 0.000 1.483 252 D HN -0.039 nan 8.370 nan 0.000 0.533 253 P HA -0.045 nan 4.420 nan 0.000 0.222 253 P C 1.158 178.451 177.300 -0.012 0.000 1.147 253 P CA 0.604 63.703 63.100 -0.002 0.000 0.790 253 P CB 0.533 32.249 31.700 0.027 0.000 0.780 254 L N -1.039 120.194 121.223 0.018 0.000 2.611 254 L HA 0.211 4.550 4.340 -0.001 0.000 0.229 254 L C 2.800 179.723 176.870 0.089 0.000 1.137 254 L CA -0.146 54.729 54.840 0.058 0.000 0.901 254 L CB -0.536 41.577 42.059 0.089 0.000 1.098 254 L HN -0.098 nan 8.230 nan 0.000 0.456 255 R N 1.041 121.578 120.500 0.061 0.000 2.094 255 R HA -0.204 4.136 4.340 -0.001 0.000 0.239 255 R C 1.369 177.695 176.300 0.043 0.000 1.137 255 R CA 2.210 58.345 56.100 0.059 0.000 0.943 255 R CB -0.010 30.289 30.300 -0.002 0.000 0.850 255 R HN 0.298 nan 8.270 nan 0.000 0.433 256 D N -0.126 120.279 120.400 0.009 0.000 2.310 256 D HA -0.083 4.557 4.640 -0.001 0.000 0.212 256 D C 1.868 178.194 176.300 0.042 0.000 0.965 256 D CA 0.601 54.606 54.000 0.008 0.000 0.879 256 D CB 0.092 40.878 40.800 -0.023 0.000 0.921 256 D HN 0.121 nan 8.370 nan 0.000 0.510 257 V N 0.827 120.776 119.914 0.059 0.000 2.307 257 V HA -0.134 3.986 4.120 -0.001 0.000 0.245 257 V C 2.566 178.741 176.094 0.134 0.000 1.045 257 V CA 2.003 64.373 62.300 0.117 0.000 1.024 257 V CB -0.872 31.037 31.823 0.144 0.000 0.651 257 V HN 0.240 nan 8.190 nan 0.000 0.449 258 G N -0.539 108.333 108.800 0.119 0.000 2.418 258 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.217 258 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.217 258 G C 1.647 176.617 174.900 0.118 0.000 1.158 258 G CA 1.094 46.268 45.100 0.124 0.000 0.771 258 G HN 0.481 nan 8.290 nan 0.000 0.545 259 K N -0.047 120.401 120.400 0.080 0.000 2.057 259 K HA 0.060 4.379 4.320 -0.001 0.000 0.207 259 K C 2.492 179.132 176.600 0.067 0.000 1.049 259 K CA 0.788 57.106 56.287 0.052 0.000 0.931 259 K CB -0.264 32.251 32.500 0.026 0.000 0.714 259 K HN 0.328 nan 8.250 nan 0.000 0.440 260 L N -0.041 121.240 121.223 0.097 0.000 2.131 260 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 260 L C 2.323 179.282 176.870 0.148 0.000 1.092 260 L CA 1.003 55.910 54.840 0.112 0.000 0.759 260 L CB -0.362 41.782 42.059 0.142 0.000 0.903 260 L HN 0.270 nan 8.230 nan 0.000 0.435 261 Y N 0.196 120.520 120.300 0.040 0.000 2.286 261 Y HA -0.121 4.428 4.550 -0.001 0.000 0.293 261 Y C 2.453 178.363 175.900 0.017 0.000 1.124 261 Y CA 0.736 58.856 58.100 0.034 0.000 1.178 261 Y CB -0.244 38.233 38.460 0.028 0.000 1.010 261 Y HN 0.095 nan 8.280 nan 0.000 0.536 262 A N 0.206 123.041 122.820 0.025 0.000 1.902 262 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 262 A C 2.072 179.608 177.584 -0.081 0.000 1.181 262 A CA 1.941 53.948 52.037 -0.051 0.000 0.623 262 A CB -0.583 18.408 19.000 -0.015 0.000 0.818 262 A HN 0.605 nan 8.150 nan 0.000 0.443 263 E N -0.079 120.094 120.200 -0.045 0.000 2.072 263 E HA -0.081 4.269 4.350 -0.001 0.000 0.191 263 E C 2.305 178.864 176.600 -0.068 0.000 0.985 263 E CA 0.896 57.272 56.400 -0.041 0.000 0.801 263 E CB -0.320 29.373 29.700 -0.012 0.000 0.750 263 E HN 0.611 nan 8.360 nan 0.000 0.452 264 A N 1.615 124.375 122.820 -0.100 0.000 1.898 264 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 264 A C 2.252 179.729 177.584 -0.177 0.000 1.181 264 A CA 0.972 52.939 52.037 -0.117 0.000 0.620 264 A CB -0.619 18.317 19.000 -0.107 0.000 0.819 264 A HN 0.104 nan 8.150 nan 0.000 0.442 265 L N -0.230 120.808 121.223 -0.307 0.000 2.017 265 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 265 L C 2.655 179.455 176.870 -0.117 0.000 1.073 265 L CA 1.676 56.365 54.840 -0.251 0.000 0.745 265 L CB -0.688 41.183 42.059 -0.314 0.000 0.894 265 L HN 0.607 nan 8.230 nan 0.000 0.432 266 N N 0.834 119.477 118.700 -0.095 0.000 2.104 266 N HA -0.275 4.465 4.740 -0.001 0.000 0.190 266 N C 1.957 177.445 175.510 -0.036 0.000 1.024 266 N CA 1.512 54.533 53.050 -0.049 0.000 0.853 266 N CB 0.043 38.508 38.487 -0.038 0.000 1.008 266 N HN 0.284 nan 8.380 nan 0.000 0.424 267 K N 0.512 120.887 120.400 -0.042 0.000 2.103 267 K HA -0.079 4.241 4.320 -0.001 0.000 0.207 267 K C 1.456 178.045 176.600 -0.020 0.000 1.048 267 K CA 1.372 57.643 56.287 -0.027 0.000 0.930 267 K CB -0.139 32.344 32.500 -0.028 0.000 0.716 267 K HN 0.200 nan 8.250 nan 0.000 0.444 268 A N 0.055 122.860 122.820 -0.025 0.000 2.278 268 A HA 0.241 4.560 4.320 -0.001 0.000 0.212 268 A C 1.145 178.729 177.584 -0.001 0.000 1.213 268 A CA 0.639 52.672 52.037 -0.007 0.000 0.840 268 A CB -0.350 18.651 19.000 0.001 0.000 0.866 268 A HN 0.570 nan 8.150 nan 0.000 0.489 269 G N -1.340 107.456 108.800 -0.006 0.000 2.143 269 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.248 269 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.248 269 G C 0.150 175.053 174.900 0.006 0.000 0.991 269 G CA 0.226 45.328 45.100 0.003 0.000 0.689 269 G HN 0.758 nan 8.290 nan 0.000 0.522 270 V N 0.924 120.835 119.914 -0.005 0.000 2.546 270 V HA 0.375 4.494 4.120 -0.001 0.000 0.284 270 V C 1.037 177.135 176.094 0.006 0.000 1.050 270 V CA -0.341 61.959 62.300 0.000 0.000 0.981 270 V CB 1.703 33.512 31.823 -0.023 0.000 0.990 270 V HN 0.445 nan 8.190 nan 0.000 0.474 271 K N 4.038 124.458 120.400 0.032 0.000 2.416 271 K HA 0.439 4.758 4.320 -0.001 0.000 0.283 271 K C -1.008 175.625 176.600 0.055 0.000 1.037 271 K CA 0.004 56.322 56.287 0.052 0.000 0.995 271 K CB 0.897 33.446 32.500 0.082 0.000 0.938 271 K HN 0.501 nan 8.250 nan 0.000 0.475 272 V N 3.694 123.637 119.914 0.048 0.000 2.932 272 V HA 0.345 4.465 4.120 -0.001 0.000 0.307 272 V C -1.824 174.305 176.094 0.059 0.000 1.147 272 V CA -0.635 61.692 62.300 0.045 0.000 0.951 272 V CB 1.988 33.802 31.823 -0.016 0.000 1.031 272 V HN 1.006 nan 8.190 nan 0.000 0.426 273 E N 5.509 125.764 120.200 0.091 0.000 2.210 273 E HA 0.634 4.984 4.350 -0.001 0.000 0.266 273 E C -1.623 174.929 176.600 -0.080 0.000 0.883 273 E CA -0.722 55.729 56.400 0.086 0.000 0.761 273 E CB 2.111 31.969 29.700 0.263 0.000 1.156 273 E HN 0.794 nan 8.360 nan 0.000 0.412 274 I N 3.180 123.687 120.570 -0.104 0.000 2.498 274 I HA 0.394 4.564 4.170 -0.001 0.000 0.290 274 I C -1.305 174.710 176.117 -0.169 0.000 1.032 274 I CA -0.489 60.693 61.300 -0.197 0.000 1.073 274 I CB 1.437 39.376 38.000 -0.100 0.000 1.251 274 I HN 0.611 nan 8.210 nan 0.000 0.426 275 E N 5.242 125.301 120.200 -0.236 0.000 2.199 275 E HA 0.260 4.610 4.350 -0.001 0.000 0.265 275 E C -1.368 175.084 176.600 -0.246 0.000 0.882 275 E CA -0.821 55.439 56.400 -0.233 0.000 0.759 275 E CB 1.962 31.524 29.700 -0.230 0.000 1.148 275 E HN 0.476 nan 8.360 nan 0.000 0.412 276 N N 2.585 121.135 118.700 -0.249 0.000 2.419 276 N HA 0.240 4.980 4.740 -0.001 0.000 0.277 276 N C -1.604 173.759 175.510 -0.244 0.000 1.006 276 N CA -0.326 52.652 53.050 -0.120 0.000 0.923 276 N CB 0.436 38.881 38.487 -0.070 0.000 1.140 276 N HN 0.226 nan 8.380 nan 0.000 0.488 277 F N 1.903 121.879 119.950 0.044 0.000 2.404 277 F HA 0.290 4.816 4.527 -0.003 0.000 0.358 277 F C 0.823 176.598 175.800 -0.041 0.000 1.120 277 F CA -0.711 57.276 58.000 -0.021 0.000 1.144 277 F CB 0.832 39.759 39.000 -0.122 0.000 1.133 277 F HN 0.369 nan 8.300 nan 0.000 0.495 278 E N 2.227 122.474 120.200 0.080 0.000 2.398 278 E HA 0.084 4.433 4.350 -0.001 0.000 0.263 278 E C 0.245 176.910 176.600 0.110 0.000 1.046 278 E CA 0.372 56.812 56.400 0.066 0.000 0.908 278 E CB 0.181 29.903 29.700 0.036 0.000 0.963 278 E HN 0.531 nan 8.360 nan 0.000 0.431 279 D N -0.163 120.361 120.400 0.208 0.000 3.046 279 D HA -0.214 4.425 4.640 -0.001 0.000 0.210 279 D C -0.387 175.973 176.300 0.100 0.000 1.124 279 D CA 0.890 55.002 54.000 0.186 0.000 0.986 279 D CB -1.117 39.724 40.800 0.068 0.000 1.118 279 D HN 0.251 nan 8.370 nan 0.000 0.416 280 L N 0.407 121.701 121.223 0.118 0.000 2.322 280 L HA 0.662 5.002 4.340 -0.001 0.000 0.269 280 L C 0.979 177.941 176.870 0.153 0.000 1.012 280 L CA -1.204 53.649 54.840 0.021 0.000 0.815 280 L CB 1.856 43.772 42.059 -0.239 0.000 1.295 280 L HN -0.041 nan 8.230 nan 0.000 0.438 281 I N -2.967 117.674 120.570 0.117 0.000 3.100 281 I HA 0.470 4.639 4.170 -0.001 0.000 0.312 281 I C -0.172 175.992 176.117 0.077 0.000 1.063 281 I CA -0.922 60.455 61.300 0.128 0.000 1.031 281 I CB 1.454 39.511 38.000 0.095 0.000 1.243 281 I HN 0.473 nan 8.210 nan 0.000 0.483 282 H N 1.082 120.102 119.070 -0.084 0.000 2.897 282 H HA 0.345 4.900 4.556 -0.001 0.000 0.347 282 H C 1.057 176.116 175.328 -0.450 0.000 1.068 282 H CA 1.567 57.390 56.048 -0.376 0.000 1.426 282 H CB 0.670 30.321 29.762 -0.185 0.000 1.410 282 H HN 1.001 nan 8.280 nan 0.000 0.597 283 G N 4.003 111.880 108.800 -1.539 0.000 2.160 283 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.251 283 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.251 283 G C 0.812 175.645 174.900 -0.113 0.000 1.008 283 G CA 0.625 45.357 45.100 -0.613 0.000 0.724 283 G HN 0.765 nan 8.290 nan 0.000 0.514 284 F N -0.865 119.007 119.950 -0.131 0.000 2.408 284 F HA 0.373 4.899 4.527 -0.002 0.000 0.300 284 F C 2.173 178.131 175.800 0.264 0.000 1.090 284 F CA 0.869 58.927 58.000 0.097 0.000 1.427 284 F CB -0.888 38.094 39.000 -0.030 0.000 1.070 284 F HN 0.326 nan 8.300 nan 0.000 0.549 285 A N 0.528 123.418 122.820 0.116 0.000 2.019 285 A HA -0.150 4.169 4.320 -0.001 0.000 0.219 285 A C 2.089 179.764 177.584 0.152 0.000 1.164 285 A CA 1.258 53.383 52.037 0.146 0.000 0.644 285 A CB -0.616 18.354 19.000 -0.051 0.000 0.805 285 A HN 0.454 nan 8.150 nan 0.000 0.449 286 Q N -1.209 118.668 119.800 0.129 0.000 2.437 286 Q HA -0.032 4.307 4.340 -0.001 0.000 0.210 286 Q C 0.418 176.356 176.000 -0.103 0.000 0.972 286 Q CA 0.820 56.592 55.803 -0.052 0.000 0.903 286 Q CB -0.391 28.264 28.738 -0.138 0.000 0.967 286 Q HN 0.767 nan 8.270 nan 0.000 0.486 287 F N -0.953 119.052 119.950 0.092 0.000 2.639 287 F HA 0.106 4.632 4.527 -0.002 0.000 0.300 287 F C 0.455 176.304 175.800 0.081 0.000 1.109 287 F CA -1.199 56.848 58.000 0.078 0.000 1.335 287 F CB -0.394 38.654 39.000 0.080 0.000 1.014 287 F HN -0.046 nan 8.300 nan 0.000 0.537 288 Y N 1.282 121.658 120.300 0.127 0.000 2.717 288 Y HA 0.153 4.702 4.550 -0.001 0.000 0.330 288 Y C 1.532 177.447 175.900 0.025 0.000 1.217 288 Y CA 0.556 58.696 58.100 0.066 0.000 1.506 288 Y CB 0.589 39.053 38.460 0.006 0.000 1.268 288 Y HN 0.234 nan 8.280 nan 0.000 0.561 289 S N 2.397 117.672 115.700 -0.708 0.000 2.427 289 S HA -0.247 4.223 4.470 -0.001 0.000 0.253 289 S C 0.445 174.933 174.600 -0.186 0.000 1.246 289 S CA 1.547 59.458 58.200 -0.481 0.000 1.421 289 S CB -1.666 61.338 63.200 -0.327 0.000 1.769 289 S HN 0.814 nan 8.310 nan 0.000 0.620 290 L N 0.740 121.917 121.223 -0.076 0.000 2.433 290 L HA 0.415 4.755 4.340 -0.001 0.000 0.200 290 L C 1.220 178.119 176.870 0.047 0.000 1.059 290 L CA 0.835 55.683 54.840 0.014 0.000 0.835 290 L CB 0.069 42.174 42.059 0.076 0.000 1.076 290 L HN 0.407 nan 8.230 nan 0.000 0.481 291 S N -0.177 115.573 115.700 0.084 0.000 2.433 291 S HA 0.313 4.782 4.470 -0.001 0.000 0.310 291 S C -1.920 172.670 174.600 -0.016 0.000 1.097 291 S CA -1.554 56.674 58.200 0.046 0.000 1.103 291 S CB 1.455 64.692 63.200 0.062 0.000 0.992 291 S HN -0.163 nan 8.310 nan 0.000 0.469 292 P HA -0.005 nan 4.420 nan 0.000 0.215 292 P C 1.565 178.840 177.300 -0.041 0.000 1.153 292 P CA 1.290 64.363 63.100 -0.044 0.000 0.853 292 P CB -0.106 31.575 31.700 -0.032 0.000 0.788 293 G N -0.059 108.712 108.800 -0.047 0.000 2.418 293 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.217 293 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.217 293 G C 1.647 176.471 174.900 -0.127 0.000 1.158 293 G CA 0.904 45.961 45.100 -0.072 0.000 0.771 293 G HN 0.312 nan 8.290 nan 0.000 0.545 294 A N 0.242 123.005 122.820 -0.095 0.000 1.930 294 A HA 0.013 4.332 4.320 -0.001 0.000 0.217 294 A C 2.525 180.164 177.584 0.092 0.000 1.175 294 A CA 2.387 54.407 52.037 -0.030 0.000 0.627 294 A CB -0.876 18.239 19.000 0.191 0.000 0.815 294 A HN 0.292 nan 8.150 nan 0.000 0.443 295 T N -0.367 114.216 114.554 0.048 0.000 2.674 295 T HA -0.151 4.198 4.350 -0.001 0.000 0.265 295 T C 2.011 176.782 174.700 0.119 0.000 1.039 295 T CA 1.719 63.852 62.100 0.054 0.000 1.150 295 T CB -0.180 68.571 68.868 -0.195 0.000 0.864 295 T HN 0.588 nan 8.240 nan 0.000 0.427 296 K N 0.877 121.298 120.400 0.036 0.000 2.057 296 K HA -0.039 4.281 4.320 -0.001 0.000 0.207 296 K C 2.494 179.127 176.600 0.055 0.000 1.049 296 K CA 1.208 57.526 56.287 0.051 0.000 0.931 296 K CB -0.303 32.219 32.500 0.036 0.000 0.714 296 K HN 0.277 nan 8.250 nan 0.000 0.440 297 A N 1.130 123.917 122.820 -0.055 0.000 1.902 297 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 297 A C 2.022 179.536 177.584 -0.115 0.000 1.181 297 A CA 1.298 53.167 52.037 -0.281 0.000 0.623 297 A CB -0.605 17.808 19.000 -0.978 0.000 0.818 297 A HN 0.376 nan 8.150 nan 0.000 0.443 298 L N -0.044 121.230 121.223 0.085 0.000 2.093 298 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 298 L C 2.332 179.230 176.870 0.047 0.000 1.085 298 L CA 1.762 56.676 54.840 0.123 0.000 0.755 298 L CB -0.434 41.724 42.059 0.165 0.000 0.904 298 L HN 0.153 nan 8.230 nan 0.000 0.435 299 V N -0.227 119.738 119.914 0.085 0.000 2.427 299 V HA -0.224 3.895 4.120 -0.001 0.000 0.248 299 V C 2.742 178.861 176.094 0.041 0.000 1.051 299 V CA 1.661 63.991 62.300 0.050 0.000 1.048 299 V CB -0.778 31.099 31.823 0.089 0.000 0.666 299 V HN 0.504 nan 8.190 nan 0.000 0.456 300 R N 1.000 121.552 120.500 0.088 0.000 2.091 300 R HA -0.135 4.204 4.340 -0.001 0.000 0.238 300 R C 1.967 178.316 176.300 0.082 0.000 1.136 300 R CA 1.928 58.105 56.100 0.128 0.000 0.959 300 R CB -0.801 29.672 30.300 0.288 0.000 0.856 300 R HN 0.504 nan 8.270 nan 0.000 0.437 301 I N 0.392 121.023 120.570 0.101 0.000 2.226 301 I HA -0.228 3.942 4.170 -0.001 0.000 0.245 301 I C 2.340 178.412 176.117 -0.075 0.000 1.100 301 I CA 1.381 62.703 61.300 0.037 0.000 1.374 301 I CB -0.486 37.597 38.000 0.139 0.000 1.057 301 I HN 0.353 nan 8.210 nan 0.000 0.413 302 A N 0.434 123.221 122.820 -0.055 0.000 1.933 302 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 302 A C 2.176 179.703 177.584 -0.096 0.000 1.175 302 A CA 1.608 53.594 52.037 -0.085 0.000 0.628 302 A CB -0.545 18.395 19.000 -0.100 0.000 0.814 302 A HN 0.451 nan 8.150 nan 0.000 0.444 303 E N -0.340 119.813 120.200 -0.079 0.000 2.150 303 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 303 E C 1.816 178.335 176.600 -0.134 0.000 0.985 303 E CA 0.890 57.242 56.400 -0.081 0.000 0.814 303 E CB -0.025 29.651 29.700 -0.040 0.000 0.752 303 E HN 0.324 nan 8.360 nan 0.000 0.466 304 K N 0.635 120.910 120.400 -0.207 0.000 2.097 304 K HA -0.110 4.210 4.320 -0.001 0.000 0.205 304 K C 2.180 178.588 176.600 -0.320 0.000 1.050 304 K CA 0.501 56.595 56.287 -0.322 0.000 0.938 304 K CB -0.332 31.716 32.500 -0.753 0.000 0.718 304 K HN 0.129 nan 8.250 nan 0.000 0.442 305 L N 1.603 122.680 121.223 -0.242 0.000 2.056 305 L HA -0.101 4.238 4.340 -0.001 0.000 0.207 305 L C 2.537 179.247 176.870 -0.267 0.000 1.078 305 L CA 1.609 56.304 54.840 -0.241 0.000 0.749 305 L CB -0.403 41.617 42.059 -0.064 0.000 0.901 305 L HN 0.052 nan 8.230 nan 0.000 0.433 306 R N -0.449 119.945 120.500 -0.177 0.000 2.080 306 R HA -0.188 4.152 4.340 -0.001 0.000 0.236 306 R C 1.889 178.097 176.300 -0.154 0.000 1.137 306 R CA 2.073 58.092 56.100 -0.134 0.000 0.943 306 R CB -0.501 29.743 30.300 -0.093 0.000 0.846 306 R HN 0.433 nan 8.270 nan 0.000 0.431 307 D N 0.306 120.606 120.400 -0.167 0.000 2.149 307 D HA -0.141 4.498 4.640 -0.001 0.000 0.198 307 D C 1.711 177.891 176.300 -0.201 0.000 0.990 307 D CA 1.516 55.428 54.000 -0.147 0.000 0.839 307 D CB -0.251 40.478 40.800 -0.119 0.000 0.948 307 D HN 0.419 nan 8.370 nan 0.000 0.460 308 A N 0.370 122.969 122.820 -0.368 0.000 1.930 308 A HA -0.045 4.274 4.320 -0.001 0.000 0.217 308 A C 2.139 179.514 177.584 -0.347 0.000 1.175 308 A CA 0.732 52.454 52.037 -0.526 0.000 0.627 308 A CB -0.440 17.684 19.000 -1.459 0.000 0.815 308 A HN 0.228 nan 8.150 nan 0.000 0.443 309 L N -0.607 120.451 121.223 -0.276 0.000 2.628 309 L HA 0.260 4.599 4.340 -0.001 0.000 0.229 309 L C 1.381 178.210 176.870 -0.068 0.000 1.137 309 L CA -0.166 54.597 54.840 -0.129 0.000 0.909 309 L CB -0.463 41.545 42.059 -0.085 0.000 1.137 309 L HN 0.394 nan 8.230 nan 0.000 0.470 310 A N 0.000 122.773 122.820 -0.079 0.000 2.254 310 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 310 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 310 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 310 A HN 0.000 nan 8.150 nan 0.000 0.486