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 2gms_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMINYPLASS TWDDLEYKAI QSVLDSKMFT MGEYVKQYET QFAKTFGSKY DATA SEQUENCE AVMVSSGSTA NLLMIAALFF TKKPRLKKGD EIIVPAVSWS TTYYPLQQYG DATA SEQUENCE LRVKFVDIDI NTLNIDIESL KEAVTDSTKA ILTVNLLGNP NNFDEINKII DATA SEQUENCE GGRDIILLED NCESMGATFN NKCAGTFGLM GTFSSFYSHH IATMEGGCIV DATA SEQUENCE TDDEEIYHIL LCIRAHGWTR NLPKKNKVTG VKSDDQFEES FKFVLPGYNV DATA SEQUENCE RPLEMSGAIG IEQLKKLPRF ISVRRKNAEY FLDKFKDHPY LDVQQETGES DATA SEQUENCE SWFGFSFIIK KDSGVIRKQL VENLNSAGIE CRPIVTGNFL KNTDVLKYFD DATA SEQUENCE YTVHNNVDNA EYLDKNGLFV GNHQIELFDE IDYLREVLK 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.355 175.328 0.045 0.000 0.993 0 H CA 0.000 56.074 56.048 0.042 0.000 1.023 0 H CB 0.000 29.791 29.762 0.049 0.000 1.292 1 M N 3.756 123.478 119.600 0.203 0.000 2.188 1 M HA 0.206 4.929 4.480 0.404 0.000 0.354 1 M C -0.728 175.652 176.300 0.133 0.000 1.342 1 M CA -0.407 54.971 55.300 0.130 0.000 1.117 1 M CB 0.094 32.755 32.600 0.102 0.000 1.670 1 M HN 0.296 nan 8.290 nan 0.000 0.466 2 I N 5.951 126.586 120.570 0.108 0.000 2.312 2 I HA 0.186 4.599 4.170 0.404 0.000 0.290 2 I C 0.420 176.600 176.117 0.104 0.000 1.008 2 I CA -0.105 61.260 61.300 0.108 0.000 1.226 2 I CB 0.759 38.817 38.000 0.096 0.000 1.371 2 I HN 0.692 nan 8.210 nan 0.000 0.468 3 N N 4.826 123.605 118.700 0.131 0.000 2.294 3 N HA 0.000 4.983 4.740 0.404 0.000 0.186 3 N C -0.052 175.572 175.510 0.191 0.000 1.107 3 N CA 0.370 53.491 53.050 0.118 0.000 0.884 3 N CB 0.949 39.480 38.487 0.073 0.000 1.030 3 N HN 0.604 nan 8.380 nan 0.000 0.482 4 Y N 3.390 123.744 120.300 0.090 0.000 2.805 4 Y HA 0.355 5.148 4.550 0.404 0.000 0.339 4 Y C -2.785 173.174 175.900 0.098 0.000 1.012 4 Y CA -2.227 55.940 58.100 0.111 0.000 1.262 4 Y CB 1.556 40.110 38.460 0.156 0.000 1.100 4 Y HN -0.084 nan 8.280 nan 0.000 0.559 5 P HA 0.169 nan 4.420 nan 0.000 0.282 5 P C 0.389 177.791 177.300 0.171 0.000 1.259 5 P CA -0.365 62.832 63.100 0.162 0.000 0.826 5 P CB 2.391 34.155 31.700 0.107 0.000 1.064 6 L N 0.156 121.404 121.223 0.041 0.000 2.056 6 L HA 0.008 4.591 4.340 0.404 0.000 0.207 6 L C 1.458 178.365 176.870 0.062 0.000 1.078 6 L CA 1.497 56.315 54.840 -0.037 0.000 0.749 6 L CB -0.584 41.469 42.059 -0.009 0.000 0.901 6 L HN 0.432 nan 8.230 nan 0.000 0.433 7 A N -1.019 121.819 122.820 0.030 0.000 2.322 7 A HA 0.723 5.286 4.320 0.404 0.000 0.327 7 A C -0.278 177.144 177.584 -0.269 0.000 1.134 7 A CA 0.068 52.013 52.037 -0.153 0.000 0.831 7 A CB 1.365 20.198 19.000 -0.278 0.000 1.288 7 A HN 0.183 nan 8.150 nan 0.000 0.472 8 S N -0.696 114.726 115.700 -0.465 0.000 2.611 8 S HA 0.621 5.333 4.470 0.404 0.000 0.268 8 S C -0.528 173.833 174.600 -0.398 0.000 1.156 8 S CA -0.123 57.823 58.200 -0.424 0.000 0.817 8 S CB 0.889 63.715 63.200 -0.623 0.000 1.122 8 S HN 1.495 nan 8.310 nan 0.000 0.466 9 S N 0.324 115.889 115.700 -0.225 0.000 2.545 9 S HA 0.508 5.221 4.470 0.404 0.000 0.275 9 S C 1.103 175.612 174.600 -0.152 0.000 1.299 9 S CA 0.201 58.297 58.200 -0.173 0.000 1.048 9 S CB 0.426 63.571 63.200 -0.093 0.000 0.938 9 S HN 1.157 nan 8.310 nan 0.000 0.496 10 T N 1.595 116.100 114.554 -0.082 0.000 3.054 10 T HA 0.283 4.875 4.350 0.404 0.000 0.255 10 T C -0.037 174.952 174.700 0.481 0.000 1.035 10 T CA -0.483 61.657 62.100 0.066 0.000 0.941 10 T CB -0.116 68.787 68.868 0.057 0.000 1.026 10 T HN 0.480 nan 8.240 nan 0.000 0.533 11 W N 3.441 124.803 121.300 0.103 0.000 2.436 11 W HA 0.654 5.556 4.660 0.403 0.000 0.347 11 W C 0.015 176.636 176.519 0.170 0.000 1.136 11 W CA -1.505 55.914 57.345 0.124 0.000 1.286 11 W CB 0.889 30.375 29.460 0.043 0.000 1.253 11 W HN 0.270 nan 8.180 nan 0.000 0.617 12 D N -1.321 119.333 120.400 0.423 0.000 2.837 12 D HA 0.106 4.988 4.640 0.404 0.000 0.294 12 D C 0.795 177.300 176.300 0.342 0.000 1.158 12 D CA -0.360 53.833 54.000 0.323 0.000 1.073 12 D CB 0.049 40.970 40.800 0.203 0.000 1.419 12 D HN 0.344 nan 8.370 nan 0.000 0.584 13 D N -0.151 120.386 120.400 0.229 0.000 2.221 13 D HA -0.168 4.715 4.640 0.404 0.000 0.204 13 D C 1.976 178.366 176.300 0.151 0.000 0.982 13 D CA 0.684 54.807 54.000 0.205 0.000 0.857 13 D CB -0.157 40.701 40.800 0.097 0.000 0.934 13 D HN 0.320 nan 8.370 nan 0.000 0.475 14 L N 0.174 121.444 121.223 0.080 0.000 2.046 14 L HA -0.187 4.395 4.340 0.404 0.000 0.208 14 L C 2.475 179.289 176.870 -0.094 0.000 1.077 14 L CA 1.510 56.349 54.840 -0.002 0.000 0.747 14 L CB -0.274 41.775 42.059 -0.017 0.000 0.896 14 L HN -0.060 nan 8.230 nan 0.000 0.432 15 E N -0.967 119.120 120.200 -0.188 0.000 2.107 15 E HA -0.183 4.410 4.350 0.404 0.000 0.191 15 E C 1.929 178.241 176.600 -0.480 0.000 0.982 15 E CA 1.110 57.194 56.400 -0.526 0.000 0.809 15 E CB -0.245 28.776 29.700 -1.131 0.000 0.756 15 E HN 0.422 nan 8.360 nan 0.000 0.459 16 Y N 1.066 121.268 120.300 -0.163 0.000 2.293 16 Y HA -0.114 4.679 4.550 0.405 0.000 0.291 16 Y C 1.903 177.758 175.900 -0.075 0.000 1.137 16 Y CA 1.084 59.143 58.100 -0.068 0.000 1.202 16 Y CB 0.010 38.491 38.460 0.034 0.000 0.990 16 Y HN -0.057 nan 8.280 nan 0.000 0.537 17 K N -0.232 120.207 120.400 0.063 0.000 2.097 17 K HA -0.106 4.456 4.320 0.404 0.000 0.205 17 K C 2.389 178.954 176.600 -0.058 0.000 1.050 17 K CA 0.999 57.295 56.287 0.015 0.000 0.938 17 K CB -0.327 32.178 32.500 0.009 0.000 0.718 17 K HN 0.255 nan 8.250 nan 0.000 0.442 18 A N 1.551 124.286 122.820 -0.141 0.000 1.933 18 A HA -0.145 4.417 4.320 0.404 0.000 0.218 18 A C 2.124 179.560 177.584 -0.247 0.000 1.175 18 A CA 1.261 53.159 52.037 -0.231 0.000 0.628 18 A CB -0.568 18.250 19.000 -0.304 0.000 0.814 18 A HN 0.165 nan 8.150 nan 0.000 0.444 19 I N -0.979 119.465 120.570 -0.211 0.000 2.226 19 I HA -0.283 4.130 4.170 0.404 0.000 0.245 19 I C 2.723 178.820 176.117 -0.034 0.000 1.100 19 I CA 1.644 62.866 61.300 -0.130 0.000 1.374 19 I CB -0.210 37.733 38.000 -0.096 0.000 1.057 19 I HN 0.322 nan 8.210 nan 0.000 0.413 20 Q N 0.654 120.451 119.800 -0.005 0.000 2.096 20 Q HA -0.181 4.402 4.340 0.404 0.000 0.204 20 Q C 2.326 178.338 176.000 0.020 0.000 0.982 20 Q CA 2.171 57.993 55.803 0.032 0.000 0.850 20 Q CB -0.239 28.524 28.738 0.042 0.000 0.901 20 Q HN 0.403 nan 8.270 nan 0.000 0.422 21 S N -0.992 114.697 115.700 -0.018 0.000 2.382 21 S HA -0.124 4.589 4.470 0.404 0.000 0.228 21 S C 1.918 176.524 174.600 0.011 0.000 1.027 21 S CA 1.186 59.388 58.200 0.003 0.000 0.991 21 S CB -0.343 62.852 63.200 -0.008 0.000 0.823 21 S HN 0.229 nan 8.310 nan 0.000 0.469 22 V N 2.163 122.047 119.914 -0.050 0.000 2.307 22 V HA -0.137 4.226 4.120 0.404 0.000 0.245 22 V C 2.193 178.295 176.094 0.013 0.000 1.045 22 V CA 1.448 63.734 62.300 -0.022 0.000 1.024 22 V CB -0.706 31.088 31.823 -0.049 0.000 0.651 22 V HN 0.425 nan 8.190 nan 0.000 0.449 23 L N -0.062 121.242 121.223 0.135 0.000 2.042 23 L HA -0.225 4.357 4.340 0.404 0.000 0.210 23 L C 2.338 179.280 176.870 0.121 0.000 1.076 23 L CA 1.695 56.688 54.840 0.255 0.000 0.749 23 L CB -0.787 41.395 42.059 0.204 0.000 0.893 23 L HN 0.372 nan 8.230 nan 0.000 0.432 24 D N -0.697 119.739 120.400 0.061 0.000 2.219 24 D HA -0.139 4.743 4.640 0.404 0.000 0.205 24 D C 2.371 178.667 176.300 -0.006 0.000 0.970 24 D CA 1.531 55.553 54.000 0.037 0.000 0.851 24 D CB -0.075 40.746 40.800 0.036 0.000 0.943 24 D HN 0.347 nan 8.370 nan 0.000 0.488 25 S N 0.301 115.973 115.700 -0.046 0.000 2.428 25 S HA -0.117 4.596 4.470 0.404 0.000 0.230 25 S C 1.064 175.541 174.600 -0.205 0.000 1.014 25 S CA 0.570 58.715 58.200 -0.091 0.000 0.957 25 S CB -0.130 63.037 63.200 -0.055 0.000 0.784 25 S HN 0.175 nan 8.310 nan 0.000 0.499 26 K N -0.069 120.110 120.400 -0.369 0.000 3.130 26 K HA -0.104 4.459 4.320 0.404 0.000 0.282 26 K C -0.770 175.363 176.600 -0.777 0.000 1.145 26 K CA 1.025 56.985 56.287 -0.546 0.000 0.831 26 K CB -1.389 31.058 32.500 -0.087 0.000 1.226 26 K HN 0.455 nan 8.250 nan 0.000 0.478 27 M N 0.485 119.582 119.600 -0.839 0.000 2.023 27 M HA 0.251 4.974 4.480 0.404 0.000 0.325 27 M C -0.003 175.980 176.300 -0.529 0.000 0.963 27 M CA -0.004 55.007 55.300 -0.482 0.000 0.928 27 M CB 0.338 32.816 32.600 -0.203 0.000 1.429 27 M HN -0.013 nan 8.290 nan 0.000 0.404 28 F N -0.657 119.333 119.950 0.067 0.000 2.731 28 F HA 0.155 4.921 4.527 0.399 0.000 0.298 28 F C 1.314 177.156 175.800 0.069 0.000 1.106 28 F CA -0.030 58.008 58.000 0.063 0.000 1.329 28 F CB 0.305 39.334 39.000 0.050 0.000 1.100 28 F HN 0.293 nan 8.300 nan 0.000 0.592 29 T N 2.743 117.414 114.554 0.194 0.000 2.897 29 T HA 0.134 4.727 4.350 0.404 0.000 0.294 29 T C 0.221 174.998 174.700 0.129 0.000 1.004 29 T CA -0.590 61.606 62.100 0.160 0.000 1.106 29 T CB 0.864 69.821 68.868 0.149 0.000 0.949 29 T HN 0.104 nan 8.240 nan 0.000 0.520 30 M N 3.289 122.966 119.600 0.129 0.000 2.330 30 M HA 0.046 4.769 4.480 0.404 0.000 0.436 30 M C 0.572 176.937 176.300 0.108 0.000 1.536 30 M CA 0.899 56.271 55.300 0.120 0.000 0.842 30 M CB -0.720 31.951 32.600 0.119 0.000 2.060 30 M HN 0.903 nan 8.290 nan 0.000 0.511 31 G N 3.769 112.630 108.800 0.101 0.000 3.255 31 G HA2 0.147 4.350 3.960 0.404 0.000 0.161 31 G HA3 0.147 4.350 3.960 0.404 0.000 0.161 31 G C 0.049 174.975 174.900 0.044 0.000 1.173 31 G CA -0.056 45.082 45.100 0.063 0.000 1.106 31 G HN 0.663 nan 8.290 nan 0.000 0.650 32 E N -0.495 119.686 120.200 -0.033 0.000 2.049 32 E HA -0.184 4.409 4.350 0.404 0.000 0.198 32 E C 2.129 178.657 176.600 -0.120 0.000 1.007 32 E CA 1.820 58.138 56.400 -0.137 0.000 0.809 32 E CB -0.248 29.265 29.700 -0.312 0.000 0.749 32 E HN 0.430 nan 8.360 nan 0.000 0.450 33 Y N 0.055 120.377 120.300 0.036 0.000 2.224 33 Y HA -0.189 4.603 4.550 0.403 0.000 0.289 33 Y C 2.312 178.272 175.900 0.100 0.000 1.146 33 Y CA 0.636 58.766 58.100 0.050 0.000 1.182 33 Y CB -0.574 37.895 38.460 0.016 0.000 0.983 33 Y HN -0.084 nan 8.280 nan 0.000 0.524 34 V N 0.040 120.104 119.914 0.249 0.000 2.295 34 V HA -0.326 4.037 4.120 0.404 0.000 0.246 34 V C 2.377 178.613 176.094 0.236 0.000 1.049 34 V CA 2.200 64.637 62.300 0.227 0.000 1.024 34 V CB -0.531 31.391 31.823 0.164 0.000 0.648 34 V HN 0.277 nan 8.190 nan 0.000 0.447 35 K N -0.331 120.165 120.400 0.160 0.000 2.032 35 K HA -0.236 4.327 4.320 0.404 0.000 0.209 35 K C 2.251 178.932 176.600 0.135 0.000 1.048 35 K CA 1.735 58.102 56.287 0.134 0.000 0.927 35 K CB -0.160 32.391 32.500 0.086 0.000 0.712 35 K HN 0.547 nan 8.250 nan 0.000 0.441 36 Q N -1.125 118.752 119.800 0.128 0.000 2.124 36 Q HA -0.213 4.369 4.340 0.404 0.000 0.202 36 Q C 1.888 177.996 176.000 0.179 0.000 0.977 36 Q CA 1.669 57.545 55.803 0.121 0.000 0.850 36 Q CB -0.250 28.553 28.738 0.109 0.000 0.901 36 Q HN 0.427 nan 8.270 nan 0.000 0.429 37 Y N 1.854 122.227 120.300 0.121 0.000 2.181 37 Y HA -0.209 4.583 4.550 0.403 0.000 0.288 37 Y C 1.729 177.730 175.900 0.169 0.000 1.146 37 Y CA 1.680 59.865 58.100 0.142 0.000 1.164 37 Y CB 0.025 38.568 38.460 0.137 0.000 0.982 37 Y HN 0.067 nan 8.280 nan 0.000 0.515 38 E N -0.765 119.479 120.200 0.074 0.000 2.077 38 E HA -0.187 4.406 4.350 0.404 0.000 0.193 38 E C 2.093 178.701 176.600 0.014 0.000 0.989 38 E CA 1.877 58.270 56.400 -0.011 0.000 0.800 38 E CB -0.229 29.532 29.700 0.103 0.000 0.746 38 E HN 0.437 nan 8.360 nan 0.000 0.452 39 T N 1.045 115.622 114.554 0.039 0.000 2.708 39 T HA -0.183 4.410 4.350 0.404 0.000 0.266 39 T C 1.843 176.531 174.700 -0.020 0.000 1.037 39 T CA 1.256 63.366 62.100 0.017 0.000 1.146 39 T CB -0.158 68.725 68.868 0.025 0.000 0.865 39 T HN 0.181 nan 8.240 nan 0.000 0.435 40 Q N -0.431 119.353 119.800 -0.027 0.000 2.167 40 Q HA -0.008 4.575 4.340 0.404 0.000 0.202 40 Q C 1.953 177.870 176.000 -0.138 0.000 0.970 40 Q CA 1.051 56.809 55.803 -0.075 0.000 0.855 40 Q CB -0.274 28.438 28.738 -0.043 0.000 0.911 40 Q HN 0.487 nan 8.270 nan 0.000 0.438 41 F N 0.970 120.739 119.950 -0.302 0.000 2.075 41 F HA -0.257 4.515 4.527 0.408 0.000 0.297 41 F C 2.241 177.976 175.800 -0.108 0.000 1.113 41 F CA 1.477 59.308 58.000 -0.282 0.000 1.218 41 F CB -0.271 38.428 39.000 -0.501 0.000 0.984 41 F HN 0.042 nan 8.300 nan 0.000 0.472 42 A N -0.200 122.703 122.820 0.138 0.000 1.908 42 A HA -0.265 4.298 4.320 0.404 0.000 0.218 42 A C 2.251 179.798 177.584 -0.062 0.000 1.181 42 A CA 1.998 54.071 52.037 0.059 0.000 0.627 42 A CB -0.858 18.133 19.000 -0.014 0.000 0.818 42 A HN 0.461 nan 8.150 nan 0.000 0.445 43 K N -0.947 119.384 120.400 -0.116 0.000 2.057 43 K HA -0.131 4.432 4.320 0.404 0.000 0.207 43 K C 2.040 178.489 176.600 -0.251 0.000 1.049 43 K CA 1.806 57.997 56.287 -0.160 0.000 0.931 43 K CB -0.349 32.067 32.500 -0.140 0.000 0.714 43 K HN 0.453 nan 8.250 nan 0.000 0.440 44 T N 0.496 114.811 114.554 -0.399 0.000 2.720 44 T HA -0.139 4.454 4.350 0.404 0.000 0.268 44 T C 1.420 175.649 174.700 -0.784 0.000 1.037 44 T CA 1.677 63.366 62.100 -0.685 0.000 1.144 44 T CB -0.266 67.978 68.868 -1.040 0.000 0.864 44 T HN 0.219 nan 8.240 nan 0.000 0.444 45 F N 0.467 120.234 119.950 -0.306 0.000 2.743 45 F HA 0.362 5.131 4.527 0.404 0.000 0.297 45 F C 1.891 177.598 175.800 -0.154 0.000 1.131 45 F CA 0.110 57.974 58.000 -0.227 0.000 1.426 45 F CB 0.001 38.837 39.000 -0.274 0.000 1.116 45 F HN 0.301 nan 8.300 nan 0.000 0.583 46 G N 1.186 109.964 108.800 -0.038 0.000 2.165 46 G HA2 -0.203 3.999 3.960 0.404 0.000 0.226 46 G HA3 -0.203 3.999 3.960 0.404 0.000 0.226 46 G C 0.007 174.864 174.900 -0.072 0.000 1.035 46 G CA 0.136 45.194 45.100 -0.070 0.000 0.744 46 G HN 0.528 nan 8.290 nan 0.000 0.501 47 S N -1.413 114.255 115.700 -0.053 0.000 2.607 47 S HA 0.752 5.465 4.470 0.404 0.000 0.303 47 S C 1.155 175.645 174.600 -0.184 0.000 1.086 47 S CA -0.195 57.955 58.200 -0.082 0.000 0.995 47 S CB 2.149 65.350 63.200 0.000 0.000 1.084 47 S HN 0.188 nan 8.310 nan 0.000 0.507 48 K N 0.015 120.223 120.400 -0.320 0.000 2.062 48 K HA 0.080 4.643 4.320 0.404 0.000 0.205 48 K C -0.395 175.708 176.600 -0.829 0.000 1.051 48 K CA 1.179 57.071 56.287 -0.660 0.000 0.941 48 K CB -0.128 31.794 32.500 -0.963 0.000 0.719 48 K HN 0.680 nan 8.250 nan 0.000 0.440 49 Y N -0.833 119.338 120.300 -0.214 0.000 2.576 49 Y HA 0.580 5.375 4.550 0.407 0.000 0.346 49 Y C -0.553 175.266 175.900 -0.134 0.000 1.018 49 Y CA -1.475 56.411 58.100 -0.356 0.000 1.050 49 Y CB 2.150 40.155 38.460 -0.759 0.000 1.280 49 Y HN -0.138 nan 8.280 nan 0.000 0.474 50 A N 0.924 123.799 122.820 0.091 0.000 2.520 50 A HA 0.808 5.371 4.320 0.404 0.000 0.298 50 A C -2.051 175.623 177.584 0.149 0.000 1.051 50 A CA -0.686 51.406 52.037 0.092 0.000 0.690 50 A CB 1.399 20.416 19.000 0.030 0.000 1.281 50 A HN 0.468 nan 8.150 nan 0.000 0.402 51 V N 3.281 123.253 119.914 0.097 0.000 2.443 51 V HA 0.431 4.794 4.120 0.404 0.000 0.293 51 V C -0.021 176.083 176.094 0.017 0.000 1.021 51 V CA -0.300 62.074 62.300 0.122 0.000 0.848 51 V CB 1.618 33.535 31.823 0.155 0.000 0.998 51 V HN 0.989 nan 8.190 nan 0.000 0.424 52 M N 6.442 126.068 119.600 0.043 0.000 2.211 52 M HA 0.640 5.363 4.480 0.404 0.000 0.356 52 M C -0.520 175.806 176.300 0.044 0.000 1.216 52 M CA -0.088 55.240 55.300 0.047 0.000 1.134 52 M CB 1.191 33.895 32.600 0.174 0.000 1.564 52 M HN 0.675 nan 8.290 nan 0.000 0.463 53 V N 1.522 121.450 119.914 0.023 0.000 3.164 53 V HA 0.587 4.949 4.120 0.404 0.000 0.313 53 V C 0.682 176.784 176.094 0.013 0.000 1.188 53 V CA -0.028 62.280 62.300 0.013 0.000 1.058 53 V CB 1.092 32.912 31.823 -0.004 0.000 1.110 53 V HN 0.954 nan 8.190 nan 0.000 0.453 54 S N 0.132 115.833 115.700 0.002 0.000 2.419 54 S HA 0.069 4.782 4.470 0.404 0.000 0.233 54 S C 0.805 175.414 174.600 0.014 0.000 1.016 54 S CA 0.825 59.030 58.200 0.009 0.000 0.974 54 S CB -0.759 62.440 63.200 -0.002 0.000 0.786 54 S HN 2.151 nan 8.310 nan 0.000 0.492 55 S N -2.185 113.513 115.700 -0.004 0.000 2.615 55 S HA 0.650 5.363 4.470 0.404 0.000 0.268 55 S C 0.787 175.369 174.600 -0.029 0.000 1.146 55 S CA -0.479 57.712 58.200 -0.016 0.000 0.818 55 S CB 0.713 63.884 63.200 -0.048 0.000 1.111 55 S HN 0.281 nan 8.310 nan 0.000 0.465 56 G N 0.958 109.725 108.800 -0.055 0.000 2.422 56 G HA2 -0.019 4.183 3.960 0.404 0.000 0.218 56 G HA3 -0.019 4.183 3.960 0.404 0.000 0.218 56 G C 1.196 176.064 174.900 -0.053 0.000 1.140 56 G CA 1.057 46.124 45.100 -0.056 0.000 0.775 56 G HN 0.725 nan 8.290 nan 0.000 0.545 57 S N 0.561 116.231 115.700 -0.050 0.000 2.368 57 S HA -0.149 4.564 4.470 0.404 0.000 0.224 57 S C 2.729 177.303 174.600 -0.043 0.000 1.029 57 S CA 1.935 60.124 58.200 -0.018 0.000 0.988 57 S CB -0.525 62.688 63.200 0.021 0.000 0.838 57 S HN 0.702 nan 8.310 nan 0.000 0.462 58 T N 0.657 115.175 114.554 -0.060 0.000 2.951 58 T HA 0.157 4.750 4.350 0.404 0.000 0.268 58 T C 1.842 176.494 174.700 -0.079 0.000 1.073 58 T CA 0.933 62.975 62.100 -0.097 0.000 1.134 58 T CB -0.391 68.412 68.868 -0.108 0.000 0.884 58 T HN 0.311 nan 8.240 nan 0.000 0.479 59 A N 2.671 125.463 122.820 -0.047 0.000 1.902 59 A HA -0.113 4.449 4.320 0.404 0.000 0.217 59 A C 2.394 179.955 177.584 -0.038 0.000 1.181 59 A CA 1.646 53.667 52.037 -0.027 0.000 0.623 59 A CB -0.853 18.144 19.000 -0.004 0.000 0.818 59 A HN 0.488 nan 8.150 nan 0.000 0.443 60 N N -0.292 118.377 118.700 -0.052 0.000 2.166 60 N HA -0.128 4.854 4.740 0.404 0.000 0.186 60 N C 1.566 177.036 175.510 -0.067 0.000 1.019 60 N CA 1.390 54.402 53.050 -0.063 0.000 0.856 60 N CB -0.555 37.888 38.487 -0.074 0.000 0.993 60 N HN 0.435 nan 8.380 nan 0.000 0.426 61 L N 1.001 122.178 121.223 -0.076 0.000 1.994 61 L HA -0.045 4.537 4.340 0.404 0.000 0.208 61 L C 1.947 178.756 176.870 -0.101 0.000 1.071 61 L CA 1.436 56.219 54.840 -0.096 0.000 0.745 61 L CB -0.545 41.401 42.059 -0.189 0.000 0.892 61 L HN 0.125 nan 8.230 nan 0.000 0.431 62 L N -1.256 119.924 121.223 -0.073 0.000 2.093 62 L HA -0.218 4.365 4.340 0.404 0.000 0.208 62 L C 2.611 179.475 176.870 -0.011 0.000 1.085 62 L CA 1.715 56.554 54.840 -0.002 0.000 0.755 62 L CB -0.607 41.466 42.059 0.024 0.000 0.904 62 L HN 0.471 nan 8.230 nan 0.000 0.435 63 M N 0.094 119.677 119.600 -0.029 0.000 2.073 63 M HA -0.274 4.449 4.480 0.404 0.000 0.258 63 M C 2.244 178.510 176.300 -0.058 0.000 1.070 63 M CA 2.027 57.311 55.300 -0.026 0.000 1.103 63 M CB 0.007 32.589 32.600 -0.030 0.000 1.321 63 M HN 0.075 nan 8.290 nan 0.000 0.405 64 I N 0.827 121.331 120.570 -0.110 0.000 2.202 64 I HA -0.181 4.231 4.170 0.404 0.000 0.242 64 I C 2.809 178.764 176.117 -0.269 0.000 1.091 64 I CA 1.588 62.797 61.300 -0.152 0.000 1.368 64 I CB -2.048 35.851 38.000 -0.169 0.000 1.058 64 I HN 0.407 nan 8.210 nan 0.000 0.410 65 A N 0.962 123.470 122.820 -0.519 0.000 1.908 65 A HA -0.179 4.384 4.320 0.404 0.000 0.218 65 A C 2.575 180.047 177.584 -0.186 0.000 1.181 65 A CA 2.165 53.816 52.037 -0.643 0.000 0.627 65 A CB -0.899 17.995 19.000 -0.178 0.000 0.818 65 A HN 0.420 nan 8.150 nan 0.000 0.445 66 A N -0.140 122.681 122.820 0.001 0.000 1.948 66 A HA -0.143 4.419 4.320 0.404 0.000 0.220 66 A C 2.075 179.670 177.584 0.019 0.000 1.177 66 A CA 1.669 53.767 52.037 0.102 0.000 0.636 66 A CB -0.694 18.360 19.000 0.090 0.000 0.815 66 A HN 0.525 nan 8.150 nan 0.000 0.449 67 L N -2.279 118.918 121.223 -0.043 0.000 2.362 67 L HA -0.109 4.473 4.340 0.404 0.000 0.219 67 L C 1.931 178.621 176.870 -0.300 0.000 1.134 67 L CA 0.709 55.463 54.840 -0.143 0.000 0.807 67 L CB -0.399 41.548 42.059 -0.187 0.000 0.927 67 L HN 0.365 nan 8.230 nan 0.000 0.447 68 F N -1.515 118.148 119.950 -0.479 0.000 2.664 68 F HA 0.040 4.810 4.527 0.405 0.000 0.296 68 F C 1.502 176.996 175.800 -0.511 0.000 1.125 68 F CA 0.642 58.301 58.000 -0.569 0.000 1.444 68 F CB -0.097 38.375 39.000 -0.880 0.000 1.114 68 F HN -0.054 nan 8.300 nan 0.000 0.576 69 F N -0.516 119.541 119.950 0.179 0.000 2.664 69 F HA 0.140 4.916 4.527 0.415 0.000 0.303 69 F C 1.137 176.975 175.800 0.064 0.000 1.092 69 F CA -0.573 57.497 58.000 0.116 0.000 1.305 69 F CB -0.660 38.406 39.000 0.110 0.000 1.054 69 F HN -0.290 nan 8.300 nan 0.000 0.565 70 T N -1.451 113.185 114.554 0.136 0.000 2.918 70 T HA 0.091 4.683 4.350 0.404 0.000 0.302 70 T C 1.278 176.027 174.700 0.081 0.000 1.045 70 T CA -0.765 61.388 62.100 0.088 0.000 1.114 70 T CB 1.233 70.117 68.868 0.027 0.000 0.965 70 T HN 0.366 nan 8.240 nan 0.000 0.540 71 K N 1.397 121.839 120.400 0.069 0.000 2.089 71 K HA -0.222 4.341 4.320 0.404 0.000 0.210 71 K C 1.016 177.642 176.600 0.043 0.000 1.048 71 K CA 1.462 57.784 56.287 0.059 0.000 0.926 71 K CB -0.251 32.277 32.500 0.047 0.000 0.714 71 K HN 0.590 nan 8.250 nan 0.000 0.448 72 K N 2.212 122.627 120.400 0.025 0.000 2.414 72 K HA 0.237 4.800 4.320 0.404 0.000 0.251 72 K C -2.659 173.932 176.600 -0.015 0.000 1.037 72 K CA -2.825 53.467 56.287 0.007 0.000 0.980 72 K CB 1.331 33.831 32.500 0.001 0.000 1.280 72 K HN -0.171 nan 8.250 nan 0.000 0.451 73 P HA -0.087 nan 4.420 nan 0.000 0.261 73 P C -0.374 176.845 177.300 -0.134 0.000 1.173 73 P CA 0.262 63.311 63.100 -0.084 0.000 0.760 73 P CB 0.626 32.271 31.700 -0.093 0.000 0.783 74 R N 2.154 122.547 120.500 -0.179 0.000 2.210 74 R HA 0.197 4.780 4.340 0.404 0.000 0.203 74 R C 0.638 176.775 176.300 -0.270 0.000 1.010 74 R CA 0.493 56.486 56.100 -0.179 0.000 1.008 74 R CB -0.068 30.152 30.300 -0.132 0.000 0.923 74 R HN 0.435 nan 8.270 nan 0.000 0.469 75 L N 0.561 121.495 121.223 -0.481 0.000 2.350 75 L HA 0.473 5.055 4.340 0.404 0.000 0.260 75 L C -0.640 175.755 176.870 -0.792 0.000 1.015 75 L CA -0.921 53.524 54.840 -0.658 0.000 0.821 75 L CB 2.542 44.087 42.059 -0.857 0.000 1.370 75 L HN -0.155 nan 8.230 nan 0.000 0.416 76 K N 0.935 121.056 120.400 -0.465 0.000 2.477 76 K HA 0.393 4.956 4.320 0.404 0.000 0.255 76 K C -1.226 175.411 176.600 0.062 0.000 0.952 76 K CA -1.112 55.077 56.287 -0.163 0.000 0.826 76 K CB 2.929 35.392 32.500 -0.062 0.000 1.331 76 K HN 0.358 nan 8.250 nan 0.000 0.437 77 K N 0.076 120.616 120.400 0.233 0.000 2.489 77 K HA 0.025 4.588 4.320 0.404 0.000 0.278 77 K C 0.810 177.483 176.600 0.122 0.000 1.000 77 K CA 1.775 58.202 56.287 0.233 0.000 1.012 77 K CB 0.104 32.712 32.500 0.180 0.000 0.903 77 K HN 0.784 nan 8.250 nan 0.000 0.485 78 G N 2.660 111.530 108.800 0.116 0.000 2.217 78 G HA2 -0.227 3.976 3.960 0.404 0.000 0.246 78 G HA3 -0.227 3.976 3.960 0.404 0.000 0.246 78 G C -0.320 174.617 174.900 0.061 0.000 0.990 78 G CA 0.166 45.313 45.100 0.079 0.000 0.627 78 G HN 0.713 nan 8.290 nan 0.000 0.522 79 D N 1.127 121.557 120.400 0.050 0.000 2.423 79 D HA 0.374 5.257 4.640 0.404 0.000 0.238 79 D C 0.686 177.004 176.300 0.031 0.000 1.142 79 D CA 0.260 54.270 54.000 0.017 0.000 0.884 79 D CB 0.838 41.619 40.800 -0.031 0.000 1.199 79 D HN 0.592 nan 8.370 nan 0.000 0.438 80 E N 1.721 121.930 120.200 0.016 0.000 2.259 80 E HA 0.362 4.954 4.350 0.404 0.000 0.281 80 E C -1.016 175.585 176.600 0.001 0.000 1.027 80 E CA -0.521 55.890 56.400 0.019 0.000 0.838 80 E CB 0.792 30.502 29.700 0.016 0.000 1.066 80 E HN 0.402 nan 8.360 nan 0.000 0.401 81 I N 5.415 125.988 120.570 0.004 0.000 2.498 81 I HA 0.383 4.795 4.170 0.404 0.000 0.290 81 I C -1.186 174.906 176.117 -0.043 0.000 1.032 81 I CA -0.806 60.484 61.300 -0.017 0.000 1.073 81 I CB 1.184 39.180 38.000 -0.006 0.000 1.251 81 I HN 0.598 nan 8.210 nan 0.000 0.426 82 I N 7.844 128.383 120.570 -0.052 0.000 2.385 82 I HA 0.507 4.920 4.170 0.404 0.000 0.294 82 I C -0.460 175.607 176.117 -0.082 0.000 0.988 82 I CA -0.638 60.621 61.300 -0.068 0.000 1.265 82 I CB 1.695 39.662 38.000 -0.056 0.000 1.388 82 I HN 0.426 nan 8.210 nan 0.000 0.480 83 V N 3.927 123.776 119.914 -0.109 0.000 3.130 83 V HA 0.710 5.073 4.120 0.404 0.000 0.310 83 V C -2.880 173.228 176.094 0.023 0.000 1.158 83 V CA -2.232 60.026 62.300 -0.070 0.000 1.029 83 V CB 1.830 33.607 31.823 -0.078 0.000 1.057 83 V HN 0.440 nan 8.190 nan 0.000 0.436 84 P HA 0.416 nan 4.420 nan 0.000 0.279 84 P C 0.264 177.743 177.300 0.299 0.000 1.252 84 P CA -0.131 63.049 63.100 0.133 0.000 0.811 84 P CB 1.720 33.454 31.700 0.057 0.000 1.035 85 A N 1.374 124.357 122.820 0.273 0.000 2.208 85 A HA 0.172 4.735 4.320 0.404 0.000 0.209 85 A C 0.594 178.317 177.584 0.232 0.000 1.161 85 A CA 0.726 52.933 52.037 0.283 0.000 0.782 85 A CB -0.364 18.726 19.000 0.150 0.000 0.816 85 A HN 0.376 nan 8.150 nan 0.000 0.477 86 V N -0.094 119.946 119.914 0.211 0.000 2.443 86 V HA 0.684 5.047 4.120 0.404 0.000 0.293 86 V C -0.160 176.016 176.094 0.137 0.000 1.021 86 V CA 0.100 62.500 62.300 0.167 0.000 0.848 86 V CB 1.028 32.905 31.823 0.089 0.000 0.998 86 V HN 0.365 nan 8.190 nan 0.000 0.424 87 S N 3.963 119.758 115.700 0.157 0.000 2.654 87 S HA 0.379 5.092 4.470 0.404 0.000 0.267 87 S C -2.043 172.599 174.600 0.071 0.000 1.151 87 S CA -0.611 57.600 58.200 0.018 0.000 0.873 87 S CB 0.868 63.940 63.200 -0.213 0.000 1.181 87 S HN 0.743 nan 8.310 nan 0.000 0.489 88 W N 2.133 123.290 121.300 -0.240 0.000 2.237 88 W HA 0.296 5.198 4.660 0.403 0.000 0.335 88 W C 1.560 177.897 176.519 -0.303 0.000 1.230 88 W CA 0.344 57.571 57.345 -0.196 0.000 1.253 88 W CB 1.411 30.753 29.460 -0.196 0.000 1.129 88 W HN 0.995 nan 8.180 nan 0.000 0.590 89 S N 0.528 115.613 115.700 -1.024 0.000 2.387 89 S HA -0.281 4.432 4.470 0.404 0.000 0.230 89 S C 1.550 175.526 174.600 -1.039 0.000 1.035 89 S CA 2.147 59.788 58.200 -0.932 0.000 1.014 89 S CB -1.130 61.514 63.200 -0.927 0.000 0.836 89 S HN 0.630 nan 8.310 nan 0.000 0.466 90 T N -1.994 112.193 114.554 -0.612 0.000 3.215 90 T HA 0.118 4.711 4.350 0.404 0.000 0.254 90 T C 1.369 175.927 174.700 -0.237 0.000 1.149 90 T CA 0.954 62.893 62.100 -0.268 0.000 1.042 90 T CB -0.663 68.233 68.868 0.047 0.000 0.966 90 T HN 0.395 nan 8.240 nan 0.000 0.534 91 T N 0.850 115.133 114.554 -0.451 0.000 2.937 91 T HA 0.100 4.692 4.350 0.404 0.000 0.260 91 T C 1.014 175.386 174.700 -0.548 0.000 1.051 91 T CA 0.850 62.619 62.100 -0.552 0.000 1.141 91 T CB -0.250 68.097 68.868 -0.869 0.000 0.879 91 T HN 0.580 nan 8.240 nan 0.000 0.459 92 Y N -0.558 119.570 120.300 -0.288 0.000 2.389 92 Y HA 0.242 5.034 4.550 0.404 0.000 0.292 92 Y C 2.074 178.111 175.900 0.229 0.000 1.117 92 Y CA -0.361 57.686 58.100 -0.088 0.000 1.195 92 Y CB -0.837 37.455 38.460 -0.280 0.000 1.076 92 Y HN 0.295 nan 8.280 nan 0.000 0.548 93 Y N 0.708 121.165 120.300 0.261 0.000 2.102 93 Y HA -0.220 4.572 4.550 0.404 0.000 0.280 93 Y C -0.380 175.543 175.900 0.038 0.000 1.178 93 Y CA 0.674 58.873 58.100 0.166 0.000 1.146 93 Y CB -1.863 36.658 38.460 0.101 0.000 0.968 93 Y HN 0.145 nan 8.280 nan 0.000 0.504 94 P HA -0.173 nan 4.420 nan 0.000 0.219 94 P C 1.299 178.702 177.300 0.171 0.000 1.146 94 P CA 1.465 64.663 63.100 0.164 0.000 0.808 94 P CB -0.196 31.553 31.700 0.082 0.000 0.779 95 L N -0.720 120.582 121.223 0.131 0.000 2.056 95 L HA -0.157 4.425 4.340 0.404 0.000 0.207 95 L C 2.827 179.716 176.870 0.031 0.000 1.078 95 L CA 1.396 56.309 54.840 0.123 0.000 0.749 95 L CB -1.197 40.959 42.059 0.162 0.000 0.901 95 L HN 0.031 nan 8.230 nan 0.000 0.433 96 Q N 0.750 120.450 119.800 -0.166 0.000 2.079 96 Q HA -0.225 4.358 4.340 0.404 0.000 0.200 96 Q C 2.109 177.980 176.000 -0.214 0.000 0.974 96 Q CA 1.677 57.218 55.803 -0.437 0.000 0.840 96 Q CB -0.041 28.043 28.738 -1.090 0.000 0.898 96 Q HN 0.537 nan 8.270 nan 0.000 0.430 97 Q N -1.011 118.713 119.800 -0.125 0.000 2.291 97 Q HA -0.144 4.438 4.340 0.404 0.000 0.206 97 Q C 0.726 176.534 176.000 -0.321 0.000 0.976 97 Q CA 1.269 56.974 55.803 -0.164 0.000 0.875 97 Q CB 0.052 28.743 28.738 -0.078 0.000 0.927 97 Q HN 0.401 nan 8.270 nan 0.000 0.450 98 Y N -1.253 118.947 120.300 -0.166 0.000 2.485 98 Y HA 0.283 5.073 4.550 0.401 0.000 0.260 98 Y C 1.132 176.956 175.900 -0.126 0.000 1.173 98 Y CA 0.114 58.045 58.100 -0.281 0.000 1.252 98 Y CB 0.852 38.995 38.460 -0.529 0.000 1.123 98 Y HN 0.069 nan 8.280 nan 0.000 0.524 99 G N 1.330 110.131 108.800 0.002 0.000 2.295 99 G HA2 -0.290 3.913 3.960 0.404 0.000 0.287 99 G HA3 -0.290 3.913 3.960 0.404 0.000 0.287 99 G C -0.129 174.848 174.900 0.128 0.000 1.055 99 G CA 0.054 45.180 45.100 0.043 0.000 0.922 99 G HN 0.297 nan 8.290 nan 0.000 0.503 100 L N -1.168 120.143 121.223 0.147 0.000 2.399 100 L HA 0.623 5.206 4.340 0.404 0.000 0.265 100 L C 1.063 178.014 176.870 0.135 0.000 1.089 100 L CA -1.180 53.756 54.840 0.160 0.000 0.802 100 L CB 1.110 43.270 42.059 0.168 0.000 1.180 100 L HN 0.302 nan 8.230 nan 0.000 0.454 101 R N 1.048 121.620 120.500 0.121 0.000 2.229 101 R HA 0.473 5.055 4.340 0.404 0.000 0.328 101 R C -1.507 174.870 176.300 0.129 0.000 1.009 101 R CA -0.409 55.770 56.100 0.132 0.000 0.864 101 R CB 0.978 31.336 30.300 0.097 0.000 1.085 101 R HN 0.375 nan 8.270 nan 0.000 0.453 102 V N 5.236 125.265 119.914 0.191 0.000 2.394 102 V HA 0.317 4.679 4.120 0.404 0.000 0.282 102 V C -0.063 176.078 176.094 0.079 0.000 1.031 102 V CA -0.621 61.736 62.300 0.094 0.000 0.881 102 V CB 1.347 33.238 31.823 0.114 0.000 0.982 102 V HN 0.719 nan 8.190 nan 0.000 0.451 103 K N 4.745 125.125 120.400 -0.033 0.000 2.367 103 K HA 0.494 5.056 4.320 0.404 0.000 0.263 103 K C -1.311 175.275 176.600 -0.024 0.000 1.000 103 K CA -0.499 55.819 56.287 0.051 0.000 0.891 103 K CB 0.676 33.215 32.500 0.065 0.000 1.117 103 K HN 0.481 nan 8.250 nan 0.000 0.443 104 F N 3.062 123.102 119.950 0.149 0.000 2.412 104 F HA 0.247 5.017 4.527 0.404 0.000 0.348 104 F C 0.207 176.081 175.800 0.124 0.000 1.102 104 F CA -0.429 57.639 58.000 0.113 0.000 1.196 104 F CB 1.358 40.410 39.000 0.086 0.000 1.144 104 F HN 0.063 nan 8.300 nan 0.000 0.541 105 V N 2.821 122.893 119.914 0.265 0.000 2.604 105 V HA 0.208 4.570 4.120 0.404 0.000 0.305 105 V C -0.248 175.948 176.094 0.169 0.000 1.043 105 V CA -1.031 61.389 62.300 0.200 0.000 0.888 105 V CB 1.804 33.688 31.823 0.101 0.000 0.995 105 V HN 0.590 nan 8.190 nan 0.000 0.429 106 D N 2.321 122.808 120.400 0.146 0.000 2.362 106 D HA 0.227 5.110 4.640 0.404 0.000 0.238 106 D C 0.056 176.400 176.300 0.074 0.000 1.212 106 D CA 0.150 54.211 54.000 0.101 0.000 0.902 106 D CB 0.837 41.684 40.800 0.079 0.000 1.180 106 D HN 0.536 nan 8.370 nan 0.000 0.445 107 I N -1.379 119.228 120.570 0.060 0.000 2.918 107 I HA 0.384 4.797 4.170 0.404 0.000 0.316 107 I C 0.190 176.323 176.117 0.026 0.000 1.001 107 I CA -0.912 60.410 61.300 0.036 0.000 1.142 107 I CB 1.109 39.132 38.000 0.038 0.000 1.356 107 I HN 0.079 nan 8.210 nan 0.000 0.524 108 D N 2.399 122.803 120.400 0.006 0.000 2.280 108 D HA 0.128 5.010 4.640 0.404 0.000 0.243 108 D C 0.589 176.902 176.300 0.021 0.000 1.129 108 D CA -0.273 53.730 54.000 0.005 0.000 0.848 108 D CB 1.572 42.362 40.800 -0.018 0.000 1.107 108 D HN 0.681 nan 8.370 nan 0.000 0.471 109 I N 4.531 125.120 120.570 0.033 0.000 2.567 109 I HA -0.218 4.195 4.170 0.404 0.000 0.257 109 I C 1.569 177.725 176.117 0.065 0.000 1.184 109 I CA 0.974 62.309 61.300 0.058 0.000 1.451 109 I CB -0.066 37.967 38.000 0.054 0.000 1.089 109 I HN 0.383 nan 8.210 nan 0.000 0.441 110 N N -0.609 118.119 118.700 0.046 0.000 2.278 110 N HA -0.062 4.921 4.740 0.404 0.000 0.181 110 N C 1.871 177.411 175.510 0.050 0.000 1.023 110 N CA 1.902 54.986 53.050 0.058 0.000 0.862 110 N CB -0.611 37.905 38.487 0.048 0.000 1.003 110 N HN 0.462 nan 8.380 nan 0.000 0.431 111 T N -0.802 113.762 114.554 0.016 0.000 3.043 111 T HA 0.187 4.780 4.350 0.404 0.000 0.263 111 T C 1.281 175.966 174.700 -0.026 0.000 1.094 111 T CA 0.271 62.361 62.100 -0.015 0.000 1.127 111 T CB 0.007 68.841 68.868 -0.056 0.000 0.905 111 T HN 0.246 nan 8.240 nan 0.000 0.490 112 L N -1.234 119.986 121.223 -0.005 0.000 5.044 112 L HA -0.172 4.410 4.340 0.404 0.000 0.412 112 L C -0.167 176.682 176.870 -0.036 0.000 0.971 112 L CA 0.520 55.358 54.840 -0.004 0.000 1.411 112 L CB -2.226 39.833 42.059 0.001 0.000 1.884 112 L HN 0.385 nan 8.230 nan 0.000 0.631 113 N N 0.524 119.184 118.700 -0.067 0.000 2.447 113 N HA 0.463 5.446 4.740 0.404 0.000 0.271 113 N C 0.066 175.526 175.510 -0.082 0.000 1.226 113 N CA -0.548 52.440 53.050 -0.104 0.000 0.980 113 N CB 1.356 39.736 38.487 -0.178 0.000 1.206 113 N HN 0.148 nan 8.380 nan 0.000 0.558 114 I N 0.548 121.059 120.570 -0.099 0.000 2.845 114 I HA -0.186 4.227 4.170 0.404 0.000 0.296 114 I C 0.216 176.292 176.117 -0.068 0.000 1.216 114 I CA 0.270 61.530 61.300 -0.066 0.000 1.438 114 I CB 0.275 38.228 38.000 -0.079 0.000 1.342 114 I HN 0.435 nan 8.210 nan 0.000 0.577 115 D N 7.155 127.539 120.400 -0.026 0.000 2.358 115 D HA 0.065 4.948 4.640 0.404 0.000 0.258 115 D C 1.212 177.492 176.300 -0.033 0.000 1.223 115 D CA -0.210 53.778 54.000 -0.020 0.000 0.886 115 D CB 0.716 41.525 40.800 0.014 0.000 1.120 115 D HN 0.338 nan 8.370 nan 0.000 0.482 116 I N 3.300 123.837 120.570 -0.055 0.000 2.226 116 I HA -0.183 4.230 4.170 0.404 0.000 0.245 116 I C 1.984 178.080 176.117 -0.035 0.000 1.100 116 I CA 1.119 62.381 61.300 -0.063 0.000 1.374 116 I CB -0.612 37.339 38.000 -0.083 0.000 1.057 116 I HN 0.585 nan 8.210 nan 0.000 0.413 117 E N 0.656 120.847 120.200 -0.014 0.000 2.077 117 E HA -0.124 4.469 4.350 0.404 0.000 0.193 117 E C 2.402 179.016 176.600 0.023 0.000 0.989 117 E CA 1.108 57.510 56.400 0.003 0.000 0.800 117 E CB -0.158 29.549 29.700 0.011 0.000 0.746 117 E HN 0.357 nan 8.360 nan 0.000 0.452 118 S N 1.110 116.835 115.700 0.042 0.000 2.368 118 S HA -0.128 4.585 4.470 0.404 0.000 0.224 118 S C 1.944 176.544 174.600 0.001 0.000 1.029 118 S CA 0.691 58.952 58.200 0.102 0.000 0.988 118 S CB -0.237 63.051 63.200 0.147 0.000 0.838 118 S HN 0.142 nan 8.310 nan 0.000 0.462 119 L N 2.098 123.299 121.223 -0.036 0.000 2.042 119 L HA -0.062 4.521 4.340 0.404 0.000 0.210 119 L C 2.035 178.842 176.870 -0.104 0.000 1.076 119 L CA 1.797 56.583 54.840 -0.089 0.000 0.749 119 L CB -0.494 41.519 42.059 -0.076 0.000 0.893 119 L HN 0.111 nan 8.230 nan 0.000 0.432 120 K N -0.527 119.835 120.400 -0.063 0.000 2.044 120 K HA -0.261 4.302 4.320 0.404 0.000 0.210 120 K C 2.076 178.639 176.600 -0.061 0.000 1.049 120 K CA 2.285 58.543 56.287 -0.049 0.000 0.927 120 K CB -0.120 32.367 32.500 -0.022 0.000 0.713 120 K HN 0.476 nan 8.250 nan 0.000 0.443 121 E N -0.504 119.658 120.200 -0.064 0.000 2.158 121 E HA -0.062 4.531 4.350 0.404 0.000 0.191 121 E C 1.788 178.249 176.600 -0.233 0.000 0.982 121 E CA 0.663 57.027 56.400 -0.059 0.000 0.823 121 E CB 0.093 29.855 29.700 0.103 0.000 0.766 121 E HN 0.319 nan 8.360 nan 0.000 0.468 122 A N 0.817 123.318 122.820 -0.532 0.000 1.969 122 A HA -0.057 4.506 4.320 0.404 0.000 0.218 122 A C 1.169 178.598 177.584 -0.258 0.000 1.169 122 A CA 0.487 52.119 52.037 -0.675 0.000 0.635 122 A CB -0.170 18.396 19.000 -0.722 0.000 0.810 122 A HN 0.058 nan 8.150 nan 0.000 0.445 123 V N 2.052 121.865 119.914 -0.168 0.000 2.479 123 V HA 0.357 4.719 4.120 0.404 0.000 0.281 123 V C 0.790 176.846 176.094 -0.063 0.000 1.031 123 V CA 0.493 62.737 62.300 -0.093 0.000 1.038 123 V CB 0.029 31.810 31.823 -0.070 0.000 0.981 123 V HN 0.665 nan 8.190 nan 0.000 0.478 124 T N 0.316 114.844 114.554 -0.044 0.000 2.724 124 T HA 0.362 4.954 4.350 0.404 0.000 0.274 124 T C 0.767 175.457 174.700 -0.018 0.000 0.984 124 T CA -0.022 62.063 62.100 -0.024 0.000 1.024 124 T CB 1.389 70.249 68.868 -0.014 0.000 1.320 124 T HN 0.595 nan 8.240 nan 0.000 0.555 125 D N 0.426 120.820 120.400 -0.010 0.000 2.310 125 D HA -0.089 4.794 4.640 0.404 0.000 0.212 125 D C 1.914 178.208 176.300 -0.009 0.000 0.965 125 D CA 1.128 55.123 54.000 -0.009 0.000 0.879 125 D CB -0.220 40.577 40.800 -0.005 0.000 0.921 125 D HN 0.496 nan 8.370 nan 0.000 0.510 126 S N -0.931 114.764 115.700 -0.007 0.000 2.528 126 S HA -0.008 4.705 4.470 0.404 0.000 0.219 126 S C 0.882 175.475 174.600 -0.011 0.000 0.985 126 S CA -0.361 57.836 58.200 -0.006 0.000 0.914 126 S CB -0.676 62.525 63.200 0.002 0.000 0.776 126 S HN 0.095 nan 8.310 nan 0.000 0.526 127 T N 3.470 118.014 114.554 -0.017 0.000 2.829 127 T HA 0.194 4.787 4.350 0.404 0.000 0.293 127 T C 0.794 175.479 174.700 -0.025 0.000 0.970 127 T CA -0.160 61.926 62.100 -0.023 0.000 1.168 127 T CB 0.798 69.647 68.868 -0.032 0.000 0.911 127 T HN 0.205 nan 8.240 nan 0.000 0.535 128 K N 1.067 121.450 120.400 -0.028 0.000 2.335 128 K HA 0.431 4.994 4.320 0.404 0.000 0.195 128 K C 0.658 177.232 176.600 -0.043 0.000 1.058 128 K CA 0.181 56.444 56.287 -0.039 0.000 0.988 128 K CB 0.780 33.250 32.500 -0.050 0.000 0.880 128 K HN 0.691 nan 8.250 nan 0.000 0.513 129 A N 0.758 123.555 122.820 -0.037 0.000 2.610 129 A HA 0.702 5.264 4.320 0.404 0.000 0.291 129 A C -1.528 176.036 177.584 -0.033 0.000 1.086 129 A CA -0.679 51.337 52.037 -0.036 0.000 0.677 129 A CB 1.173 20.148 19.000 -0.042 0.000 1.278 129 A HN 0.061 nan 8.150 nan 0.000 0.414 130 I N 1.188 121.741 120.570 -0.028 0.000 2.447 130 I HA 0.353 4.766 4.170 0.404 0.000 0.287 130 I C -1.207 174.892 176.117 -0.030 0.000 1.023 130 I CA -0.640 60.641 61.300 -0.032 0.000 1.083 130 I CB 1.906 39.889 38.000 -0.027 0.000 1.245 130 I HN 0.498 nan 8.210 nan 0.000 0.434 131 L N 7.953 129.148 121.223 -0.047 0.000 2.283 131 L HA 0.454 5.037 4.340 0.404 0.000 0.281 131 L C 0.394 177.222 176.870 -0.070 0.000 1.033 131 L CA -0.010 54.795 54.840 -0.058 0.000 0.848 131 L CB 0.805 42.816 42.059 -0.080 0.000 1.226 131 L HN 0.683 nan 8.230 nan 0.000 0.429 132 T N 1.963 116.490 114.554 -0.044 0.000 2.913 132 T HA 0.699 5.291 4.350 0.404 0.000 0.287 132 T C -0.211 174.437 174.700 -0.085 0.000 1.008 132 T CA -0.621 61.441 62.100 -0.063 0.000 1.067 132 T CB 1.411 70.260 68.868 -0.031 0.000 0.996 132 T HN 0.335 nan 8.240 nan 0.000 0.513 133 V N 3.172 123.014 119.914 -0.120 0.000 2.525 133 V HA 0.367 4.730 4.120 0.404 0.000 0.299 133 V C -0.555 175.450 176.094 -0.148 0.000 1.034 133 V CA -1.192 61.024 62.300 -0.140 0.000 0.863 133 V CB 1.803 33.533 31.823 -0.155 0.000 0.999 133 V HN 0.919 nan 8.190 nan 0.000 0.423 134 N N 4.377 122.991 118.700 -0.143 0.000 2.439 134 N HA 0.293 5.276 4.740 0.404 0.000 0.243 134 N C -0.565 174.845 175.510 -0.167 0.000 1.088 134 N CA -0.315 52.646 53.050 -0.149 0.000 0.940 134 N CB 1.541 39.967 38.487 -0.102 0.000 1.180 134 N HN 0.477 nan 8.380 nan 0.000 0.505 135 L N 3.260 124.385 121.223 -0.163 0.000 2.367 135 L HA 0.164 4.747 4.340 0.404 0.000 0.275 135 L C 1.147 177.925 176.870 -0.152 0.000 1.129 135 L CA 0.206 54.948 54.840 -0.163 0.000 0.839 135 L CB 0.230 42.214 42.059 -0.125 0.000 1.133 135 L HN 0.527 nan 8.230 nan 0.000 0.453 136 L N 4.910 126.026 121.223 -0.177 0.000 4.001 136 L HA -0.331 4.251 4.340 0.404 0.000 0.413 136 L C 1.121 178.017 176.870 0.044 0.000 1.185 136 L CA 0.547 55.363 54.840 -0.040 0.000 0.963 136 L CB -2.376 39.721 42.059 0.064 0.000 1.976 136 L HN 1.076 nan 8.230 nan 0.000 0.939 137 G N -1.443 107.343 108.800 -0.023 0.000 2.232 137 G HA2 -0.285 3.918 3.960 0.404 0.000 0.226 137 G HA3 -0.285 3.918 3.960 0.404 0.000 0.226 137 G C 0.044 174.837 174.900 -0.179 0.000 0.996 137 G CA 0.232 45.319 45.100 -0.020 0.000 0.626 137 G HN 0.406 nan 8.290 nan 0.000 0.509 138 N N 2.627 121.190 118.700 -0.228 0.000 2.408 138 N HA 0.534 5.516 4.740 0.404 0.000 0.257 138 N C -2.184 173.224 175.510 -0.170 0.000 1.064 138 N CA -1.686 51.218 53.050 -0.243 0.000 0.952 138 N CB 1.782 40.109 38.487 -0.266 0.000 1.093 138 N HN 0.208 nan 8.380 nan 0.000 0.490 139 P HA 0.124 nan 4.420 nan 0.000 0.277 139 P C -0.562 176.537 177.300 -0.334 0.000 1.240 139 P CA -0.342 62.684 63.100 -0.123 0.000 0.798 139 P CB 0.874 32.599 31.700 0.042 0.000 0.979 140 N N 1.584 119.909 118.700 -0.624 0.000 2.467 140 N HA 0.029 5.012 4.740 0.404 0.000 0.262 140 N C 0.369 175.109 175.510 -1.283 0.000 1.234 140 N CA -0.063 52.417 53.050 -0.949 0.000 0.952 140 N CB 0.289 38.004 38.487 -1.286 0.000 1.158 140 N HN 0.406 nan 8.380 nan 0.000 0.463 141 N N 2.046 120.158 118.700 -0.979 0.000 2.508 141 N HA 0.024 5.007 4.740 0.404 0.000 0.253 141 N C 0.375 175.291 175.510 -0.989 0.000 1.145 141 N CA 0.017 52.449 53.050 -1.030 0.000 0.973 141 N CB -0.322 37.900 38.487 -0.441 0.000 1.305 141 N HN 0.390 nan 8.380 nan 0.000 0.506 142 F N 1.016 120.277 119.950 -1.148 0.000 2.293 142 F HA -0.098 4.671 4.527 0.405 0.000 0.300 142 F C 1.835 177.479 175.800 -0.259 0.000 1.086 142 F CA 0.495 58.095 58.000 -0.666 0.000 1.375 142 F CB 0.216 38.666 39.000 -0.917 0.000 1.045 142 F HN 0.334 nan 8.300 nan 0.000 0.516 143 D N 0.220 120.642 120.400 0.037 0.000 2.097 143 D HA -0.143 4.740 4.640 0.404 0.000 0.195 143 D C 2.196 178.527 176.300 0.053 0.000 0.989 143 D CA 1.148 55.246 54.000 0.164 0.000 0.827 143 D CB -0.257 40.716 40.800 0.288 0.000 0.966 143 D HN 0.207 nan 8.370 nan 0.000 0.456 144 E N 0.309 120.493 120.200 -0.027 0.000 2.072 144 E HA -0.069 4.524 4.350 0.404 0.000 0.191 144 E C 2.510 179.074 176.600 -0.060 0.000 0.985 144 E CA 0.201 56.574 56.400 -0.045 0.000 0.801 144 E CB -0.207 29.442 29.700 -0.085 0.000 0.750 144 E HN 0.386 nan 8.360 nan 0.000 0.452 145 I N 1.928 122.432 120.570 -0.110 0.000 2.208 145 I HA -0.290 4.122 4.170 0.404 0.000 0.245 145 I C 1.917 178.030 176.117 -0.006 0.000 1.097 145 I CA 0.925 62.176 61.300 -0.081 0.000 1.363 145 I CB -0.285 37.643 38.000 -0.120 0.000 1.051 145 I HN 0.039 nan 8.210 nan 0.000 0.413 146 N N 0.966 119.687 118.700 0.035 0.000 2.244 146 N HA -0.160 4.822 4.740 0.404 0.000 0.183 146 N C 1.746 177.278 175.510 0.036 0.000 1.016 146 N CA 1.151 54.236 53.050 0.058 0.000 0.866 146 N CB -0.196 38.351 38.487 0.100 0.000 0.980 146 N HN 0.372 nan 8.380 nan 0.000 0.430 147 K N 0.598 121.014 120.400 0.026 0.000 2.148 147 K HA 0.053 4.616 4.320 0.404 0.000 0.204 147 K C 1.994 178.598 176.600 0.006 0.000 1.050 147 K CA 0.611 56.909 56.287 0.019 0.000 0.942 147 K CB 0.023 32.533 32.500 0.016 0.000 0.724 147 K HN 0.151 nan 8.250 nan 0.000 0.446 148 I N 0.638 121.205 120.570 -0.005 0.000 2.163 148 I HA -0.262 4.151 4.170 0.404 0.000 0.240 148 I C 2.075 178.187 176.117 -0.009 0.000 1.081 148 I CA 1.204 62.496 61.300 -0.014 0.000 1.353 148 I CB -0.219 37.762 38.000 -0.031 0.000 1.054 148 I HN 0.094 nan 8.210 nan 0.000 0.407 149 I N 0.840 121.409 120.570 -0.002 0.000 2.208 149 I HA -0.222 4.191 4.170 0.404 0.000 0.245 149 I C 1.702 177.822 176.117 0.005 0.000 1.097 149 I CA 1.258 62.559 61.300 0.001 0.000 1.363 149 I CB -1.036 36.971 38.000 0.011 0.000 1.051 149 I HN 0.506 nan 8.210 nan 0.000 0.413 150 G N 0.845 109.652 108.800 0.011 0.000 2.305 150 G HA2 -0.207 3.996 3.960 0.404 0.000 0.287 150 G HA3 -0.207 3.996 3.960 0.404 0.000 0.287 150 G C 0.975 175.882 174.900 0.012 0.000 1.036 150 G CA 0.495 45.602 45.100 0.012 0.000 0.887 150 G HN 0.983 nan 8.290 nan 0.000 0.505 151 G N -1.816 106.993 108.800 0.015 0.000 2.179 151 G HA2 -0.299 3.904 3.960 0.404 0.000 0.260 151 G HA3 -0.299 3.904 3.960 0.404 0.000 0.260 151 G C 0.722 175.626 174.900 0.008 0.000 0.977 151 G CA 1.117 46.225 45.100 0.013 0.000 0.641 151 G HN 0.994 nan 8.290 nan 0.000 0.533 152 R N -0.000 120.502 120.500 0.004 0.000 2.738 152 R HA 0.376 4.959 4.340 0.404 0.000 0.275 152 R C -0.196 176.102 176.300 -0.003 0.000 1.121 152 R CA -0.039 56.061 56.100 -0.001 0.000 1.207 152 R CB 0.151 30.448 30.300 -0.004 0.000 1.141 152 R HN 0.110 nan 8.270 nan 0.000 0.571 153 D N 0.895 121.290 120.400 -0.007 0.000 2.845 153 D HA 0.187 5.069 4.640 0.404 0.000 0.235 153 D C -0.877 175.413 176.300 -0.017 0.000 1.158 153 D CA 0.181 54.174 54.000 -0.012 0.000 0.990 153 D CB -0.216 40.575 40.800 -0.015 0.000 1.094 153 D HN 0.198 nan 8.370 nan 0.000 0.486 154 I N 2.300 122.862 120.570 -0.013 0.000 2.382 154 I HA 0.290 4.702 4.170 0.404 0.000 0.286 154 I C 0.212 176.320 176.117 -0.014 0.000 1.002 154 I CA -0.901 60.389 61.300 -0.018 0.000 1.135 154 I CB 1.693 39.684 38.000 -0.015 0.000 1.288 154 I HN -0.048 nan 8.210 nan 0.000 0.448 155 I N 6.388 126.944 120.570 -0.024 0.000 2.588 155 I HA 0.049 4.462 4.170 0.404 0.000 0.283 155 I C -0.232 175.879 176.117 -0.010 0.000 1.119 155 I CA -0.083 61.205 61.300 -0.020 0.000 1.419 155 I CB 0.673 38.651 38.000 -0.036 0.000 1.394 155 I HN 0.371 nan 8.210 nan 0.000 0.562 156 L N 8.288 129.513 121.223 0.005 0.000 2.296 156 L HA 0.629 5.212 4.340 0.404 0.000 0.286 156 L C -0.938 175.941 176.870 0.014 0.000 1.023 156 L CA -0.026 54.827 54.840 0.023 0.000 0.812 156 L CB 1.004 43.097 42.059 0.056 0.000 1.223 156 L HN 0.451 nan 8.230 nan 0.000 0.421 157 L N 4.155 125.386 121.223 0.012 0.000 2.354 157 L HA 0.648 5.231 4.340 0.404 0.000 0.264 157 L C -0.674 176.199 176.870 0.005 0.000 1.008 157 L CA -0.726 54.111 54.840 -0.004 0.000 0.819 157 L CB 2.278 44.321 42.059 -0.027 0.000 1.339 157 L HN 0.555 nan 8.230 nan 0.000 0.420 158 E N 0.830 121.018 120.200 -0.020 0.000 2.256 158 E HA 0.185 4.777 4.350 0.404 0.000 0.268 158 E C -1.662 174.872 176.600 -0.109 0.000 0.877 158 E CA -0.687 55.693 56.400 -0.033 0.000 0.757 158 E CB 2.665 32.351 29.700 -0.023 0.000 1.183 158 E HN 0.386 nan 8.360 nan 0.000 0.418 159 D N 2.624 122.942 120.400 -0.136 0.000 2.428 159 D HA 0.094 4.976 4.640 0.404 0.000 0.221 159 D C -0.307 175.851 176.300 -0.237 0.000 1.123 159 D CA -0.244 53.646 54.000 -0.184 0.000 0.869 159 D CB 0.512 41.201 40.800 -0.186 0.000 1.032 159 D HN 0.275 nan 8.370 nan 0.000 0.506 160 N N 2.611 121.089 118.700 -0.370 0.000 2.279 160 N HA 0.043 5.026 4.740 0.404 0.000 0.226 160 N C 0.964 176.214 175.510 -0.433 0.000 1.126 160 N CA -0.266 52.483 53.050 -0.503 0.000 0.846 160 N CB -0.236 37.686 38.487 -0.941 0.000 1.050 160 N HN 0.357 nan 8.380 nan 0.000 0.502 161 C N -0.100 119.043 119.300 -0.261 0.000 2.409 161 C HA -0.032 4.670 4.460 0.404 0.000 0.284 161 C C 1.764 176.735 174.990 -0.033 0.000 1.354 161 C CA 0.813 59.760 59.018 -0.119 0.000 1.787 161 C CB -0.632 27.034 27.740 -0.124 0.000 1.900 161 C HN 0.553 nan 8.230 nan 0.000 0.520 162 E N -0.762 119.319 120.200 -0.197 0.000 2.511 162 E HA 0.050 4.643 4.350 0.404 0.000 0.209 162 E C 0.962 177.522 176.600 -0.066 0.000 0.986 162 E CA 0.078 56.236 56.400 -0.403 0.000 0.974 162 E CB 0.299 29.574 29.700 -0.708 0.000 1.030 162 E HN 0.426 nan 8.360 nan 0.000 0.490 163 S N 1.109 116.766 115.700 -0.072 0.000 2.711 163 S HA 0.214 4.926 4.470 0.404 0.000 0.247 163 S C 0.105 174.621 174.600 -0.141 0.000 1.079 163 S CA -0.377 57.772 58.200 -0.085 0.000 1.050 163 S CB 0.087 63.226 63.200 -0.101 0.000 0.885 163 S HN 0.245 nan 8.310 nan 0.000 0.498 164 M N 1.898 121.439 119.600 -0.097 0.000 2.260 164 M HA 0.303 5.026 4.480 0.404 0.000 0.348 164 M C 1.200 177.462 176.300 -0.064 0.000 1.342 164 M CA 1.811 57.163 55.300 0.086 0.000 1.040 164 M CB -0.071 32.733 32.600 0.340 0.000 1.810 164 M HN 0.557 nan 8.290 nan 0.000 0.453 165 G N 2.821 111.760 108.800 0.231 0.000 2.225 165 G HA2 -0.224 3.979 3.960 0.404 0.000 0.254 165 G HA3 -0.224 3.979 3.960 0.404 0.000 0.254 165 G C 0.161 175.150 174.900 0.148 0.000 0.988 165 G CA 0.167 45.400 45.100 0.223 0.000 0.625 165 G HN 1.266 nan 8.290 nan 0.000 0.527 166 A N 0.258 123.134 122.820 0.094 0.000 2.386 166 A HA 0.754 5.317 4.320 0.404 0.000 0.248 166 A C 0.784 178.484 177.584 0.194 0.000 1.082 166 A CA 1.453 53.555 52.037 0.107 0.000 0.789 166 A CB 0.395 19.424 19.000 0.048 0.000 1.025 166 A HN 1.912 nan 8.150 nan 0.000 0.490 167 T N -1.740 112.942 114.554 0.213 0.000 2.896 167 T HA 0.678 5.270 4.350 0.404 0.000 0.297 167 T C -1.014 173.907 174.700 0.368 0.000 1.108 167 T CA -0.461 61.809 62.100 0.283 0.000 1.004 167 T CB 1.372 70.356 68.868 0.194 0.000 1.159 167 T HN 1.131 nan 8.240 nan 0.000 0.499 168 F N 1.813 121.939 119.950 0.292 0.000 2.607 168 F HA 0.532 5.301 4.527 0.404 0.000 0.322 168 F C -0.148 175.838 175.800 0.309 0.000 1.176 168 F CA -0.526 57.629 58.000 0.259 0.000 0.977 168 F CB 1.284 40.406 39.000 0.203 0.000 1.242 168 F HN 0.777 nan 8.300 nan 0.000 0.465 169 N N 4.520 122.906 118.700 -0.523 0.000 2.735 169 N HA -0.303 4.679 4.740 0.404 0.000 0.248 169 N C 0.320 175.802 175.510 -0.047 0.000 1.083 169 N CA 1.369 54.228 53.050 -0.318 0.000 0.703 169 N CB -1.248 37.103 38.487 -0.227 0.000 1.005 169 N HN 0.884 nan 8.380 nan 0.000 0.550 170 N N -2.166 116.530 118.700 -0.006 0.000 2.863 170 N HA -0.264 4.719 4.740 0.404 0.000 0.245 170 N C -0.216 175.320 175.510 0.043 0.000 1.001 170 N CA 1.669 54.734 53.050 0.024 0.000 0.901 170 N CB -0.330 38.153 38.487 -0.007 0.000 1.124 170 N HN 0.647 nan 8.380 nan 0.000 0.582 171 K N 0.678 121.140 120.400 0.104 0.000 2.156 171 K HA 0.393 4.955 4.320 0.404 0.000 0.254 171 K C -0.344 176.300 176.600 0.073 0.000 0.950 171 K CA -0.540 55.734 56.287 -0.021 0.000 0.849 171 K CB 1.424 33.765 32.500 -0.265 0.000 1.100 171 K HN 0.104 nan 8.250 nan 0.000 0.434 172 C N 3.197 122.495 119.300 -0.004 0.000 2.585 172 C HA 0.333 5.035 4.460 0.404 0.000 0.406 172 C C 0.708 175.806 174.990 0.181 0.000 1.312 172 C CA -0.756 58.353 59.018 0.152 0.000 1.924 172 C CB -0.419 27.473 27.740 0.253 0.000 2.578 172 C HN 0.839 nan 8.230 nan 0.000 0.580 173 A N 3.119 126.139 122.820 0.334 0.000 2.531 173 A HA 0.456 5.019 4.320 0.404 0.000 0.236 173 A C 1.417 179.074 177.584 0.122 0.000 1.062 173 A CA 0.818 53.052 52.037 0.328 0.000 0.760 173 A CB -0.411 18.715 19.000 0.209 0.000 0.995 173 A HN 2.193 nan 8.150 nan 0.000 0.501 174 G N 0.515 109.335 108.800 0.032 0.000 2.258 174 G HA2 -0.251 3.951 3.960 0.404 0.000 0.233 174 G HA3 -0.251 3.951 3.960 0.404 0.000 0.233 174 G C 0.978 175.894 174.900 0.027 0.000 1.006 174 G CA 1.105 46.156 45.100 -0.082 0.000 0.620 174 G HN 2.101 nan 8.290 nan 0.000 0.511 175 T N -2.079 112.450 114.554 -0.043 0.000 3.069 175 T HA 0.510 5.103 4.350 0.404 0.000 0.252 175 T C 1.727 176.230 174.700 -0.328 0.000 1.053 175 T CA 0.812 62.816 62.100 -0.160 0.000 0.964 175 T CB -0.202 68.558 68.868 -0.181 0.000 1.005 175 T HN 0.192 nan 8.240 nan 0.000 0.532 176 F N 2.538 122.299 119.950 -0.315 0.000 2.219 176 F HA 0.381 5.150 4.527 0.404 0.000 0.294 176 F C 2.078 177.703 175.800 -0.291 0.000 1.086 176 F CA 0.231 57.962 58.000 -0.448 0.000 1.330 176 F CB -0.645 37.664 39.000 -1.152 0.000 1.047 176 F HN 0.327 nan 8.300 nan 0.000 0.495 177 G N -0.151 108.611 108.800 -0.064 0.000 2.616 177 G HA2 0.244 4.446 3.960 0.404 0.000 0.268 177 G HA3 0.244 4.446 3.960 0.404 0.000 0.268 177 G C 0.692 175.584 174.900 -0.013 0.000 1.213 177 G CA -0.429 44.658 45.100 -0.022 0.000 0.926 177 G HN 0.202 nan 8.290 nan 0.000 0.523 178 L N -0.469 120.754 121.223 -0.001 0.000 2.079 178 L HA 0.177 4.760 4.340 0.404 0.000 0.210 178 L C 1.119 178.001 176.870 0.020 0.000 1.081 178 L CA 1.609 56.453 54.840 0.007 0.000 0.752 178 L CB -0.311 41.750 42.059 0.002 0.000 0.896 178 L HN 0.483 nan 8.230 nan 0.000 0.433 179 M N -2.031 117.579 119.600 0.017 0.000 2.531 179 M HA 0.579 5.301 4.480 0.404 0.000 0.286 179 M C -0.487 175.824 176.300 0.019 0.000 1.232 179 M CA -0.151 55.169 55.300 0.034 0.000 0.877 179 M CB 2.309 34.930 32.600 0.035 0.000 1.726 179 M HN -0.011 nan 8.290 nan 0.000 0.463 180 G N 0.629 109.457 108.800 0.048 0.000 2.662 180 G HA2 0.707 4.910 3.960 0.404 0.000 0.302 180 G HA3 0.707 4.910 3.960 0.404 0.000 0.302 180 G C -1.126 173.797 174.900 0.038 0.000 1.389 180 G CA -0.536 44.565 45.100 0.002 0.000 0.998 180 G HN 0.672 nan 8.290 nan 0.000 0.502 181 T N -1.070 113.418 114.554 -0.110 0.000 2.888 181 T HA 0.818 5.411 4.350 0.404 0.000 0.284 181 T C -0.887 173.677 174.700 -0.227 0.000 1.017 181 T CA -0.697 61.383 62.100 -0.033 0.000 1.022 181 T CB 1.584 70.421 68.868 -0.051 0.000 1.013 181 T HN 0.217 nan 8.240 nan 0.000 0.465 182 F N 0.377 120.308 119.950 -0.031 0.000 2.611 182 F HA 0.755 5.524 4.527 0.403 0.000 0.324 182 F C 0.436 176.234 175.800 -0.003 0.000 1.061 182 F CA -1.040 56.967 58.000 0.012 0.000 0.954 182 F CB 2.451 41.525 39.000 0.123 0.000 1.301 182 F HN 0.737 nan 8.300 nan 0.000 0.482 183 S N -0.206 115.618 115.700 0.208 0.000 2.521 183 S HA 0.541 5.253 4.470 0.404 0.000 0.295 183 S C -0.305 174.334 174.600 0.064 0.000 1.098 183 S CA -0.361 57.843 58.200 0.005 0.000 0.999 183 S CB 1.123 64.144 63.200 -0.297 0.000 1.034 183 S HN 0.692 nan 8.310 nan 0.000 0.483 184 S N 4.084 119.840 115.700 0.093 0.000 2.651 184 S HA 0.343 5.056 4.470 0.404 0.000 0.246 184 S C -0.075 174.634 174.600 0.181 0.000 1.039 184 S CA -0.547 57.770 58.200 0.196 0.000 1.013 184 S CB -0.471 62.883 63.200 0.257 0.000 0.861 184 S HN 0.606 nan 8.310 nan 0.000 0.485 185 F N 3.044 122.911 119.950 -0.138 0.000 2.480 185 F HA 0.389 5.159 4.527 0.404 0.000 0.319 185 F C 0.492 176.425 175.800 0.222 0.000 1.230 185 F CA -1.559 56.441 58.000 -0.001 0.000 1.285 185 F CB 0.125 39.057 39.000 -0.113 0.000 1.208 185 F HN 0.360 nan 8.300 nan 0.000 0.579 186 Y N 3.223 122.903 120.300 -1.032 0.000 2.987 186 Y HA 0.027 4.819 4.550 0.404 0.000 0.339 186 Y C 1.123 176.830 175.900 -0.321 0.000 1.272 186 Y CA 1.121 58.770 58.100 -0.752 0.000 1.562 186 Y CB -0.121 37.733 38.460 -1.010 0.000 1.253 186 Y HN 0.720 nan 8.280 nan 0.000 0.604 187 S N 2.700 117.953 115.700 -0.745 0.000 3.587 187 S HA -0.237 4.475 4.470 0.404 0.000 0.337 187 S C -0.081 174.311 174.600 -0.346 0.000 1.119 187 S CA 0.876 58.679 58.200 -0.661 0.000 0.976 187 S CB -1.693 60.981 63.200 -0.876 0.000 0.922 187 S HN 0.916 nan 8.310 nan 0.000 0.503 188 H N -1.036 117.971 119.070 -0.106 0.000 2.760 188 H HA 0.290 5.089 4.556 0.406 0.000 0.301 188 H C 1.445 176.794 175.328 0.035 0.000 1.498 188 H CA -0.247 55.889 56.048 0.146 0.000 1.525 188 H CB 0.359 30.314 29.762 0.321 0.000 1.771 188 H HN 0.369 nan 8.280 nan 0.000 0.827 189 H N -0.292 118.988 119.070 0.350 0.000 2.426 189 H HA -0.088 4.710 4.556 0.404 0.000 0.298 189 H C 0.778 176.307 175.328 0.335 0.000 1.107 189 H CA 1.860 58.078 56.048 0.284 0.000 1.298 189 H CB -0.011 29.966 29.762 0.358 0.000 1.377 189 H HN 0.344 nan 8.280 nan 0.000 0.519 190 I N -3.294 117.565 120.570 0.483 0.000 3.074 190 I HA 0.785 5.197 4.170 0.404 0.000 0.310 190 I C -1.312 175.029 176.117 0.373 0.000 1.153 190 I CA -1.629 59.945 61.300 0.458 0.000 0.993 190 I CB 2.701 40.987 38.000 0.477 0.000 1.237 190 I HN -0.085 nan 8.210 nan 0.000 0.443 191 A N 1.898 124.948 122.820 0.384 0.000 2.408 191 A HA 0.659 5.222 4.320 0.404 0.000 0.295 191 A C -0.157 177.698 177.584 0.451 0.000 1.040 191 A CA -0.072 52.169 52.037 0.341 0.000 0.707 191 A CB 1.339 20.460 19.000 0.202 0.000 1.235 191 A HN 0.917 nan 8.150 nan 0.000 0.418 192 T N -0.194 114.542 114.554 0.305 0.000 3.296 192 T HA 0.477 5.069 4.350 0.404 0.000 0.285 192 T C 0.925 175.775 174.700 0.250 0.000 1.014 192 T CA 0.691 62.937 62.100 0.243 0.000 0.920 192 T CB -0.876 68.020 68.868 0.047 0.000 1.143 192 T HN 1.004 nan 8.240 nan 0.000 0.522 193 M N -0.976 118.780 119.600 0.261 0.000 6.156 193 M HA -0.177 4.545 4.480 0.404 0.000 0.161 193 M C -0.538 175.875 176.300 0.189 0.000 0.556 193 M CA 1.595 56.983 55.300 0.147 0.000 1.121 193 M CB -1.127 31.569 32.600 0.159 0.000 1.361 193 M HN 0.356 nan 8.290 nan 0.000 0.265 194 E N 0.411 120.744 120.200 0.223 0.000 2.369 194 E HA 0.719 5.312 4.350 0.404 0.000 0.270 194 E C -0.414 176.285 176.600 0.166 0.000 0.909 194 E CA 0.237 56.807 56.400 0.283 0.000 0.775 194 E CB 2.526 32.353 29.700 0.210 0.000 1.270 194 E HN 0.613 nan 8.360 nan 0.000 0.445 195 G N -0.380 108.502 108.800 0.136 0.000 2.376 195 G HA2 0.475 4.677 3.960 0.404 0.000 0.302 195 G HA3 0.475 4.677 3.960 0.404 0.000 0.302 195 G C -1.090 173.852 174.900 0.069 0.000 1.586 195 G CA -0.176 44.973 45.100 0.082 0.000 0.907 195 G HN 0.662 nan 8.290 nan 0.000 0.655 196 G N -1.589 107.241 108.800 0.051 0.000 2.684 196 G HA2 0.733 4.935 3.960 0.404 0.000 0.290 196 G HA3 0.733 4.935 3.960 0.404 0.000 0.290 196 G C -1.436 173.468 174.900 0.006 0.000 1.425 196 G CA -0.063 45.064 45.100 0.045 0.000 0.822 196 G HN 1.404 nan 8.290 nan 0.000 0.482 197 C N -0.694 118.598 119.300 -0.013 0.000 3.086 197 C HA 0.709 5.412 4.460 0.404 0.000 0.311 197 C C -0.856 174.136 174.990 0.003 0.000 1.260 197 C CA -0.511 58.409 59.018 -0.163 0.000 1.426 197 C CB 1.221 28.491 27.740 -0.784 0.000 1.826 197 C HN 0.655 nan 8.230 nan 0.000 0.474 198 I N 2.761 123.326 120.570 -0.008 0.000 2.436 198 I HA 0.592 5.005 4.170 0.404 0.000 0.289 198 I C -0.066 176.112 176.117 0.103 0.000 1.010 198 I CA -0.408 60.943 61.300 0.085 0.000 1.098 198 I CB 1.503 39.547 38.000 0.074 0.000 1.266 198 I HN 0.493 nan 8.210 nan 0.000 0.434 199 V N 1.804 121.824 119.914 0.177 0.000 2.769 199 V HA 0.945 5.308 4.120 0.404 0.000 0.312 199 V C -0.326 175.856 176.094 0.147 0.000 1.058 199 V CA -0.130 62.275 62.300 0.174 0.000 0.952 199 V CB 1.797 33.756 31.823 0.227 0.000 1.019 199 V HN 0.858 nan 8.190 nan 0.000 0.445 200 T N 0.542 115.181 114.554 0.142 0.000 2.775 200 T HA 0.389 4.982 4.350 0.404 0.000 0.320 200 T C -0.891 173.895 174.700 0.144 0.000 1.597 200 T CA -0.199 61.982 62.100 0.135 0.000 1.022 200 T CB 2.119 71.083 68.868 0.159 0.000 1.485 200 T HN 0.833 nan 8.240 nan 0.000 0.494 201 D N 0.800 121.262 120.400 0.103 0.000 2.433 201 D HA 0.179 5.061 4.640 0.404 0.000 0.211 201 D C -0.242 176.173 176.300 0.192 0.000 1.114 201 D CA 0.011 54.042 54.000 0.051 0.000 0.837 201 D CB 0.529 41.305 40.800 -0.039 0.000 0.984 201 D HN 0.481 nan 8.370 nan 0.000 0.505 202 D N 1.395 121.919 120.400 0.206 0.000 2.280 202 D HA -0.000 4.882 4.640 0.404 0.000 0.243 202 D C 1.009 177.369 176.300 0.101 0.000 1.129 202 D CA -0.041 54.045 54.000 0.142 0.000 0.848 202 D CB 1.834 42.677 40.800 0.072 0.000 1.107 202 D HN -0.002 nan 8.370 nan 0.000 0.471 203 E N 3.125 123.344 120.200 0.031 0.000 2.106 203 E HA -0.191 4.401 4.350 0.404 0.000 0.192 203 E C 1.421 177.791 176.600 -0.383 0.000 0.984 203 E CA 0.859 57.087 56.400 -0.287 0.000 0.806 203 E CB 0.226 29.807 29.700 -0.197 0.000 0.750 203 E HN 0.642 nan 8.360 nan 0.000 0.458 204 E N 0.432 120.526 120.200 -0.177 0.000 2.051 204 E HA -0.207 4.385 4.350 0.404 0.000 0.192 204 E C 2.153 178.723 176.600 -0.049 0.000 0.991 204 E CA 1.349 57.684 56.400 -0.109 0.000 0.799 204 E CB -0.129 29.559 29.700 -0.020 0.000 0.748 204 E HN 0.354 nan 8.360 nan 0.000 0.449 205 I N 0.477 121.042 120.570 -0.010 0.000 2.163 205 I HA -0.296 4.117 4.170 0.404 0.000 0.243 205 I C 2.465 178.615 176.117 0.054 0.000 1.085 205 I CA 1.335 62.660 61.300 0.041 0.000 1.347 205 I CB -0.419 37.614 38.000 0.056 0.000 1.044 205 I HN 0.283 nan 8.210 nan 0.000 0.408 206 Y N 1.375 121.577 120.300 -0.163 0.000 2.128 206 Y HA -0.329 4.468 4.550 0.411 0.000 0.284 206 Y C 2.566 178.441 175.900 -0.042 0.000 1.154 206 Y CA 1.837 59.820 58.100 -0.195 0.000 1.149 206 Y CB -0.832 37.244 38.460 -0.640 0.000 0.976 206 Y HN 0.268 nan 8.280 nan 0.000 0.505 207 H N -0.970 117.937 119.070 -0.271 0.000 2.389 207 H HA -0.121 4.679 4.556 0.407 0.000 0.299 207 H C 2.354 177.581 175.328 -0.168 0.000 1.081 207 H CA 1.191 57.059 56.048 -0.300 0.000 1.345 207 H CB -0.078 29.590 29.762 -0.156 0.000 1.393 207 H HN 0.319 nan 8.280 nan 0.000 0.520 208 I N 0.809 121.416 120.570 0.062 0.000 2.208 208 I HA -0.299 4.113 4.170 0.404 0.000 0.245 208 I C 2.099 178.247 176.117 0.052 0.000 1.097 208 I CA 1.104 62.450 61.300 0.076 0.000 1.363 208 I CB -0.183 37.895 38.000 0.131 0.000 1.051 208 I HN 0.224 nan 8.210 nan 0.000 0.413 209 L N 0.006 121.247 121.223 0.031 0.000 2.012 209 L HA -0.245 4.338 4.340 0.404 0.000 0.210 209 L C 2.516 179.378 176.870 -0.014 0.000 1.073 209 L CA 1.390 56.249 54.840 0.031 0.000 0.748 209 L CB -0.617 41.477 42.059 0.057 0.000 0.891 209 L HN 0.270 nan 8.230 nan 0.000 0.431 210 L N -0.982 120.177 121.223 -0.108 0.000 2.127 210 L HA -0.285 4.298 4.340 0.404 0.000 0.211 210 L C 2.807 179.669 176.870 -0.014 0.000 1.089 210 L CA 1.065 55.843 54.840 -0.105 0.000 0.757 210 L CB -0.532 41.381 42.059 -0.243 0.000 0.899 210 L HN 0.518 nan 8.230 nan 0.000 0.434 211 C N 0.714 120.009 119.300 -0.008 0.000 2.518 211 C HA -0.062 4.641 4.460 0.404 0.000 0.279 211 C C 2.714 177.697 174.990 -0.012 0.000 1.279 211 C CA 0.438 59.473 59.018 0.028 0.000 1.703 211 C CB -0.566 27.183 27.740 0.015 0.000 2.072 211 C HN 0.575 nan 8.230 nan 0.000 0.487 212 I N 0.029 120.599 120.570 0.000 0.000 2.830 212 I HA -0.020 4.393 4.170 0.404 0.000 0.263 212 I C 2.540 178.674 176.117 0.028 0.000 1.230 212 I CA 1.474 62.782 61.300 0.014 0.000 1.480 212 I CB -0.765 37.294 38.000 0.097 0.000 1.095 212 I HN 0.322 nan 8.210 nan 0.000 0.455 213 R N 2.238 122.738 120.500 0.000 0.000 2.115 213 R HA 0.115 4.698 4.340 0.404 0.000 0.226 213 R C 0.551 176.764 176.300 -0.145 0.000 1.100 213 R CA 1.111 57.197 56.100 -0.023 0.000 0.980 213 R CB 0.082 30.378 30.300 -0.006 0.000 0.875 213 R HN 0.501 nan 8.270 nan 0.000 0.445 214 A N 0.333 123.009 122.820 -0.241 0.000 2.702 214 A HA 0.354 4.917 4.320 0.404 0.000 0.305 214 A C -0.797 176.283 177.584 -0.839 0.000 1.213 214 A CA -0.641 51.067 52.037 -0.549 0.000 0.745 214 A CB 0.285 19.086 19.000 -0.330 0.000 1.161 214 A HN 0.599 nan 8.150 nan 0.000 0.445 215 H N 1.043 119.795 119.070 -0.531 0.000 3.631 215 H HA -0.274 4.666 4.556 0.639 0.000 0.202 215 H C 1.436 176.640 175.328 -0.206 0.000 1.029 215 H CA 1.770 57.542 56.048 -0.459 0.000 1.208 215 H CB -1.418 27.956 29.762 -0.647 0.000 1.124 215 H HN 2.163 nan 8.280 nan 0.000 0.329 216 G N 0.001 108.739 108.800 -0.102 0.000 2.143 216 G HA2 -0.291 3.912 3.960 0.404 0.000 0.248 216 G HA3 -0.291 3.912 3.960 0.404 0.000 0.248 216 G C 0.258 175.310 174.900 0.253 0.000 0.991 216 G CA 1.031 46.153 45.100 0.037 0.000 0.689 216 G HN 0.660 nan 8.290 nan 0.000 0.522 217 W N -0.164 121.233 121.300 0.163 0.000 2.030 217 W HA 0.718 5.408 4.660 0.050 0.000 0.412 217 W C 1.081 177.524 176.519 -0.125 0.000 1.715 217 W CA 0.105 57.410 57.345 -0.066 0.000 1.895 217 W CB -0.241 29.117 29.460 -0.171 0.000 1.381 217 W HN 0.526 nan 8.180 nan 0.000 0.717 218 T N -2.363 112.231 114.554 0.067 0.000 3.044 218 T HA 0.223 4.816 4.350 0.404 0.000 0.260 218 T C 1.313 175.859 174.700 -0.256 0.000 1.019 218 T CA -0.216 61.833 62.100 -0.085 0.000 0.921 218 T CB -0.171 68.613 68.868 -0.140 0.000 1.053 218 T HN 0.481 nan 8.240 nan 0.000 0.533 219 R N 1.612 121.737 120.500 -0.626 0.000 2.127 219 R HA -0.023 4.560 4.340 0.404 0.000 0.238 219 R C 1.175 177.281 176.300 -0.324 0.000 1.134 219 R CA 1.852 57.518 56.100 -0.722 0.000 0.975 219 R CB -0.396 29.078 30.300 -1.375 0.000 0.865 219 R HN 0.568 nan 8.270 nan 0.000 0.447 220 N N -0.213 118.427 118.700 -0.099 0.000 2.270 220 N HA 0.123 5.106 4.740 0.404 0.000 0.198 220 N C -0.373 175.076 175.510 -0.102 0.000 1.117 220 N CA -0.159 52.874 53.050 -0.030 0.000 0.845 220 N CB 0.447 38.994 38.487 0.101 0.000 0.980 220 N HN 0.002 nan 8.380 nan 0.000 0.486 221 L N 1.476 122.610 121.223 -0.149 0.000 2.357 221 L HA 0.446 5.029 4.340 0.404 0.000 0.273 221 L C -2.027 174.711 176.870 -0.219 0.000 1.080 221 L CA -2.063 52.633 54.840 -0.240 0.000 0.803 221 L CB 0.723 42.639 42.059 -0.239 0.000 1.174 221 L HN -0.116 nan 8.230 nan 0.000 0.443 222 P HA 0.082 nan 4.420 nan 0.000 0.274 222 P C 0.064 177.283 177.300 -0.136 0.000 1.237 222 P CA -0.564 62.443 63.100 -0.155 0.000 0.793 222 P CB 0.842 32.473 31.700 -0.114 0.000 0.977 223 K N 0.849 121.198 120.400 -0.085 0.000 2.089 223 K HA -0.162 4.400 4.320 0.404 0.000 0.210 223 K C 0.161 176.726 176.600 -0.059 0.000 1.048 223 K CA 1.608 57.853 56.287 -0.069 0.000 0.926 223 K CB -0.081 32.391 32.500 -0.047 0.000 0.714 223 K HN 0.378 nan 8.250 nan 0.000 0.448 224 K N 1.346 121.721 120.400 -0.042 0.000 2.293 224 K HA 0.133 4.695 4.320 0.404 0.000 0.267 224 K C -1.024 175.565 176.600 -0.018 0.000 1.010 224 K CA -0.635 55.645 56.287 -0.013 0.000 0.875 224 K CB 1.381 33.893 32.500 0.019 0.000 1.106 224 K HN 0.308 nan 8.250 nan 0.000 0.450 225 N N -0.235 118.450 118.700 -0.025 0.000 2.774 225 N HA 0.252 5.235 4.740 0.404 0.000 0.264 225 N C -0.197 175.409 175.510 0.160 0.000 1.415 225 N CA -1.040 51.991 53.050 -0.033 0.000 0.815 225 N CB 1.103 39.359 38.487 -0.384 0.000 1.514 225 N HN 0.043 nan 8.380 nan 0.000 0.523 226 K N -0.064 120.607 120.400 0.452 0.000 2.444 226 K HA 0.149 4.712 4.320 0.404 0.000 0.193 226 K C 0.430 177.111 176.600 0.135 0.000 1.024 226 K CA 0.213 56.636 56.287 0.227 0.000 1.077 226 K CB 0.064 32.646 32.500 0.137 0.000 0.833 226 K HN 0.411 nan 8.250 nan 0.000 0.517 227 V N 0.435 120.411 119.914 0.103 0.000 2.627 227 V HA -0.089 4.274 4.120 0.404 0.000 0.239 227 V C 2.045 178.156 176.094 0.029 0.000 1.077 227 V CA 1.892 64.226 62.300 0.057 0.000 1.103 227 V CB 0.260 32.104 31.823 0.036 0.000 0.802 227 V HN 0.386 nan 8.190 nan 0.000 0.482 228 T N -3.410 111.148 114.554 0.006 0.000 3.044 228 T HA 0.479 5.071 4.350 0.404 0.000 0.260 228 T C 1.378 176.077 174.700 -0.001 0.000 1.019 228 T CA 1.178 63.276 62.100 -0.003 0.000 0.921 228 T CB 1.015 69.868 68.868 -0.025 0.000 1.053 228 T HN 0.874 nan 8.240 nan 0.000 0.533 229 G N 1.464 110.269 108.800 0.008 0.000 4.886 229 G HA2 -0.256 3.946 3.960 0.404 0.000 0.305 229 G HA3 -0.256 3.946 3.960 0.404 0.000 0.305 229 G C -0.162 174.736 174.900 -0.003 0.000 1.483 229 G CA -0.002 45.106 45.100 0.013 0.000 1.029 229 G HN 0.963 nan 8.290 nan 0.000 0.746 230 V N 2.263 122.170 119.914 -0.012 0.000 2.483 230 V HA 0.513 4.875 4.120 0.404 0.000 0.297 230 V C 0.112 176.186 176.094 -0.033 0.000 1.027 230 V CA -0.754 61.534 62.300 -0.021 0.000 0.855 230 V CB 1.639 33.455 31.823 -0.012 0.000 0.995 230 V HN 0.553 nan 8.190 nan 0.000 0.424 231 K N 2.408 122.779 120.400 -0.049 0.000 2.298 231 K HA 0.372 4.934 4.320 0.404 0.000 0.280 231 K C 0.585 177.157 176.600 -0.047 0.000 1.032 231 K CA 0.056 56.307 56.287 -0.060 0.000 0.958 231 K CB 1.111 33.558 32.500 -0.089 0.000 0.978 231 K HN 0.741 nan 8.250 nan 0.000 0.472 232 S N 1.389 117.063 115.700 -0.043 0.000 2.580 232 S HA -0.024 4.688 4.470 0.404 0.000 0.266 232 S C 0.378 174.960 174.600 -0.031 0.000 1.354 232 S CA -0.239 57.944 58.200 -0.028 0.000 1.008 232 S CB 0.479 63.668 63.200 -0.018 0.000 0.898 232 S HN 0.556 nan 8.310 nan 0.000 0.555 233 D N 0.360 120.749 120.400 -0.019 0.000 2.360 233 D HA 0.079 4.961 4.640 0.404 0.000 0.210 233 D C -0.449 175.849 176.300 -0.003 0.000 1.047 233 D CA 0.196 54.186 54.000 -0.018 0.000 0.854 233 D CB 0.011 40.802 40.800 -0.015 0.000 0.936 233 D HN 0.562 nan 8.370 nan 0.000 0.514 234 D N 1.742 122.149 120.400 0.011 0.000 2.422 234 D HA 0.013 4.895 4.640 0.404 0.000 0.227 234 D C 1.522 177.861 176.300 0.066 0.000 1.190 234 D CA -0.034 53.993 54.000 0.045 0.000 0.905 234 D CB 0.685 41.519 40.800 0.056 0.000 1.034 234 D HN 0.105 nan 8.370 nan 0.000 0.507 235 Q N 2.562 122.405 119.800 0.072 0.000 2.226 235 Q HA -0.171 4.412 4.340 0.404 0.000 0.204 235 Q C 1.555 177.660 176.000 0.175 0.000 0.975 235 Q CA 0.696 56.538 55.803 0.065 0.000 0.866 235 Q CB -0.206 28.542 28.738 0.018 0.000 0.915 235 Q HN 0.478 nan 8.270 nan 0.000 0.440 236 F N 1.941 121.933 119.950 0.070 0.000 2.202 236 F HA -0.178 4.616 4.527 0.445 0.000 0.301 236 F C 2.090 177.966 175.800 0.127 0.000 1.082 236 F CA 1.407 59.457 58.000 0.084 0.000 1.313 236 F CB 0.272 39.271 39.000 -0.001 0.000 1.024 236 F HN 0.003 nan 8.300 nan 0.000 0.495 237 E N -0.365 119.964 120.200 0.215 0.000 2.057 237 E HA -0.108 4.484 4.350 0.404 0.000 0.191 237 E C 2.106 178.739 176.600 0.055 0.000 0.959 237 E CA 0.851 57.326 56.400 0.124 0.000 0.828 237 E CB -0.800 28.954 29.700 0.090 0.000 0.800 237 E HN 0.257 nan 8.360 nan 0.000 0.460 238 E N 1.195 121.398 120.200 0.005 0.000 2.070 238 E HA -0.134 4.458 4.350 0.404 0.000 0.197 238 E C 1.989 178.459 176.600 -0.217 0.000 1.004 238 E CA 1.646 57.991 56.400 -0.091 0.000 0.805 238 E CB -0.309 29.336 29.700 -0.091 0.000 0.744 238 E HN -0.032 nan 8.360 nan 0.000 0.451 239 S N -1.129 114.421 115.700 -0.250 0.000 2.507 239 S HA -0.050 4.663 4.470 0.404 0.000 0.235 239 S C 0.424 174.394 174.600 -1.049 0.000 0.988 239 S CA 0.567 58.389 58.200 -0.631 0.000 0.944 239 S CB -0.207 62.614 63.200 -0.631 0.000 0.762 239 S HN 0.272 nan 8.310 nan 0.000 0.526 240 F N 1.632 121.376 119.950 -0.342 0.000 2.735 240 F HA 0.287 5.037 4.527 0.372 0.000 0.304 240 F C 0.559 176.018 175.800 -0.570 0.000 1.119 240 F CA -0.623 57.145 58.000 -0.388 0.000 1.280 240 F CB 0.230 39.091 39.000 -0.232 0.000 0.994 240 F HN -0.023 nan 8.300 nan 0.000 0.520 241 K N 0.224 120.306 120.400 -0.529 0.000 2.159 241 K HA 0.587 5.150 4.320 0.404 0.000 0.266 241 K C -1.279 174.911 176.600 -0.684 0.000 0.975 241 K CA -0.352 55.667 56.287 -0.447 0.000 0.865 241 K CB 1.185 33.586 32.500 -0.166 0.000 1.087 241 K HN -0.027 nan 8.250 nan 0.000 0.446 242 F N 2.167 122.151 119.950 0.057 0.000 2.467 242 F HA 0.204 4.788 4.527 0.096 0.000 0.336 242 F C 0.922 176.721 175.800 -0.002 0.000 1.123 242 F CA -0.930 57.094 58.000 0.040 0.000 0.964 242 F CB 2.128 41.143 39.000 0.025 0.000 1.136 242 F HN 0.472 nan 8.300 nan 0.000 0.447 243 V N 0.626 120.616 119.914 0.126 0.000 3.572 243 V HA 0.460 4.822 4.120 0.404 0.000 0.260 243 V C -0.086 175.979 176.094 -0.048 0.000 1.324 243 V CA 0.120 62.440 62.300 0.032 0.000 1.068 243 V CB 0.120 31.948 31.823 0.007 0.000 0.837 243 V HN 0.558 nan 8.190 nan 0.000 0.450 244 L N 0.967 122.130 121.223 -0.101 0.000 2.393 244 L HA 0.608 5.191 4.340 0.404 0.000 0.260 244 L C -2.815 173.847 176.870 -0.347 0.000 1.002 244 L CA -1.800 52.845 54.840 -0.324 0.000 0.818 244 L CB 2.786 44.590 42.059 -0.424 0.000 1.369 244 L HN -0.072 nan 8.230 nan 0.000 0.412 245 P HA 0.178 nan 4.420 nan 0.000 0.268 245 P C -0.187 176.871 177.300 -0.403 0.000 1.541 245 P CA 0.028 62.912 63.100 -0.359 0.000 1.093 245 P CB 0.686 32.243 31.700 -0.238 0.000 1.551 246 G N 1.804 110.375 108.800 -0.380 0.000 2.890 246 G HA2 0.634 4.837 3.960 0.404 0.000 0.189 246 G HA3 0.634 4.837 3.960 0.404 0.000 0.189 246 G C -1.279 173.205 174.900 -0.695 0.000 1.342 246 G CA -0.398 44.462 45.100 -0.400 0.000 1.026 246 G HN 0.296 nan 8.290 nan 0.000 0.579 247 Y N -1.971 118.240 120.300 -0.148 0.000 2.818 247 Y HA 0.487 5.280 4.550 0.406 0.000 0.322 247 Y C -0.427 175.269 175.900 -0.340 0.000 1.323 247 Y CA -1.042 56.951 58.100 -0.180 0.000 1.090 247 Y CB 1.890 40.287 38.460 -0.105 0.000 1.328 247 Y HN 0.433 nan 8.280 nan 0.000 0.482 248 N N 0.876 119.490 118.700 -0.144 0.000 2.626 248 N HA 0.349 5.332 4.740 0.404 0.000 0.242 248 N C -1.014 174.422 175.510 -0.124 0.000 1.005 248 N CA -0.426 52.423 53.050 -0.335 0.000 0.905 248 N CB 1.068 39.278 38.487 -0.462 0.000 1.128 248 N HN 0.554 nan 8.380 nan 0.000 0.512 249 V N 0.819 120.675 119.914 -0.098 0.000 2.909 249 V HA 0.514 4.877 4.120 0.404 0.000 0.362 249 V C 0.524 176.596 176.094 -0.037 0.000 1.356 249 V CA -0.714 61.552 62.300 -0.057 0.000 1.195 249 V CB -0.674 31.108 31.823 -0.068 0.000 1.256 249 V HN 0.309 nan 8.190 nan 0.000 0.567 250 R N 2.623 123.098 120.500 -0.042 0.000 2.679 250 R HA 0.353 4.936 4.340 0.404 0.000 0.268 250 R C -2.215 174.099 176.300 0.023 0.000 1.044 250 R CA -0.930 55.171 56.100 0.002 0.000 1.105 250 R CB 0.558 30.869 30.300 0.018 0.000 0.989 250 R HN 0.396 nan 8.270 nan 0.000 0.447 251 P HA 0.201 nan 4.420 nan 0.000 0.280 251 P C -0.581 176.753 177.300 0.058 0.000 1.272 251 P CA -0.478 62.647 63.100 0.042 0.000 0.819 251 P CB 0.758 32.481 31.700 0.037 0.000 1.122 252 L N 0.533 121.790 121.223 0.056 0.000 2.399 252 L HA 0.203 4.786 4.340 0.404 0.000 0.266 252 L C 2.078 178.993 176.870 0.075 0.000 1.114 252 L CA -0.286 54.601 54.840 0.079 0.000 0.804 252 L CB 0.461 42.569 42.059 0.081 0.000 1.146 252 L HN 0.396 nan 8.230 nan 0.000 0.451 253 E N 1.437 121.704 120.200 0.113 0.000 2.118 253 E HA -0.237 4.355 4.350 0.404 0.000 0.195 253 E C 1.965 178.590 176.600 0.043 0.000 0.992 253 E CA 1.834 58.305 56.400 0.118 0.000 0.804 253 E CB 0.009 29.804 29.700 0.157 0.000 0.741 253 E HN 0.559 nan 8.360 nan 0.000 0.458 254 M N -0.409 119.214 119.600 0.039 0.000 2.106 254 M HA -0.209 4.514 4.480 0.404 0.000 0.259 254 M C 2.243 178.478 176.300 -0.108 0.000 1.068 254 M CA 1.791 57.064 55.300 -0.043 0.000 1.100 254 M CB -0.095 32.512 32.600 0.012 0.000 1.351 254 M HN 0.059 nan 8.290 nan 0.000 0.404 255 S N -0.022 115.641 115.700 -0.062 0.000 2.382 255 S HA -0.094 4.618 4.470 0.404 0.000 0.228 255 S C 1.906 176.362 174.600 -0.239 0.000 1.027 255 S CA 1.301 59.438 58.200 -0.105 0.000 0.991 255 S CB -0.827 62.344 63.200 -0.048 0.000 0.823 255 S HN 0.715 nan 8.310 nan 0.000 0.469 256 G N 1.467 110.156 108.800 -0.186 0.000 2.421 256 G HA2 -0.066 4.136 3.960 0.404 0.000 0.216 256 G HA3 -0.066 4.136 3.960 0.404 0.000 0.216 256 G C 1.581 176.368 174.900 -0.190 0.000 1.171 256 G CA 0.876 45.843 45.100 -0.220 0.000 0.775 256 G HN 0.579 nan 8.290 nan 0.000 0.543 257 A N 0.641 123.326 122.820 -0.225 0.000 1.933 257 A HA 0.043 4.605 4.320 0.404 0.000 0.218 257 A C 2.397 179.786 177.584 -0.326 0.000 1.175 257 A CA 1.337 53.122 52.037 -0.420 0.000 0.628 257 A CB -0.349 18.145 19.000 -0.845 0.000 0.814 257 A HN 0.384 nan 8.150 nan 0.000 0.444 258 I N -0.309 120.054 120.570 -0.345 0.000 2.315 258 I HA -0.164 4.249 4.170 0.404 0.000 0.248 258 I C 2.660 178.624 176.117 -0.256 0.000 1.117 258 I CA 1.037 62.098 61.300 -0.397 0.000 1.404 258 I CB -0.498 37.216 38.000 -0.476 0.000 1.071 258 I HN 0.376 nan 8.210 nan 0.000 0.419 259 G N 1.107 109.747 108.800 -0.266 0.000 2.422 259 G HA2 -0.207 3.996 3.960 0.404 0.000 0.218 259 G HA3 -0.207 3.996 3.960 0.404 0.000 0.218 259 G C 1.702 176.712 174.900 0.182 0.000 1.146 259 G CA 0.642 45.630 45.100 -0.188 0.000 0.769 259 G HN 0.323 nan 8.290 nan 0.000 0.547 260 I N 0.540 121.197 120.570 0.145 0.000 2.163 260 I HA -0.152 4.261 4.170 0.404 0.000 0.243 260 I C 2.756 178.914 176.117 0.067 0.000 1.085 260 I CA 1.117 62.528 61.300 0.185 0.000 1.347 260 I CB -0.115 37.975 38.000 0.150 0.000 1.044 260 I HN 0.100 nan 8.210 nan 0.000 0.408 261 E N 0.528 120.714 120.200 -0.023 0.000 2.047 261 E HA -0.204 4.389 4.350 0.404 0.000 0.191 261 E C 2.198 178.773 176.600 -0.042 0.000 0.987 261 E CA 1.019 57.382 56.400 -0.062 0.000 0.799 261 E CB -0.411 29.205 29.700 -0.141 0.000 0.752 261 E HN 0.515 nan 8.360 nan 0.000 0.449 262 Q N 0.463 120.263 119.800 0.001 0.000 2.061 262 Q HA -0.110 4.473 4.340 0.404 0.000 0.204 262 Q C 2.558 178.583 176.000 0.042 0.000 0.984 262 Q CA 0.879 56.732 55.803 0.082 0.000 0.846 262 Q CB -0.430 28.438 28.738 0.217 0.000 0.902 262 Q HN 0.344 nan 8.270 nan 0.000 0.421 263 L N 0.725 122.002 121.223 0.091 0.000 2.079 263 L HA -0.222 4.361 4.340 0.404 0.000 0.210 263 L C 2.390 179.201 176.870 -0.097 0.000 1.081 263 L CA 1.327 56.176 54.840 0.014 0.000 0.752 263 L CB -0.409 41.665 42.059 0.026 0.000 0.896 263 L HN 0.240 nan 8.230 nan 0.000 0.433 264 K N 0.270 120.617 120.400 -0.089 0.000 2.147 264 K HA -0.174 4.388 4.320 0.404 0.000 0.205 264 K C 1.894 178.383 176.600 -0.186 0.000 1.049 264 K CA 1.191 57.406 56.287 -0.119 0.000 0.936 264 K CB -0.092 32.356 32.500 -0.087 0.000 0.722 264 K HN 0.344 nan 8.250 nan 0.000 0.446 265 K N 0.629 120.860 120.400 -0.281 0.000 2.400 265 K HA 0.006 4.569 4.320 0.404 0.000 0.194 265 K C 1.844 178.044 176.600 -0.667 0.000 1.033 265 K CA 0.031 56.001 56.287 -0.529 0.000 1.021 265 K CB 0.033 32.038 32.500 -0.826 0.000 0.808 265 K HN -0.019 nan 8.250 nan 0.000 0.505 266 L N 2.334 123.333 121.223 -0.373 0.000 2.043 266 L HA -0.162 4.420 4.340 0.404 0.000 0.212 266 L C -1.201 175.637 176.870 -0.054 0.000 1.075 266 L CA 2.027 56.781 54.840 -0.144 0.000 0.752 266 L CB -0.806 41.249 42.059 -0.008 0.000 0.891 266 L HN 0.047 nan 8.230 nan 0.000 0.432 267 P HA -0.199 nan 4.420 nan 0.000 0.216 267 P C 1.538 178.849 177.300 0.018 0.000 1.150 267 P CA 1.550 64.633 63.100 -0.029 0.000 0.837 267 P CB -0.174 31.491 31.700 -0.059 0.000 0.786 268 R N -0.884 119.593 120.500 -0.039 0.000 2.075 268 R HA -0.061 4.522 4.340 0.404 0.000 0.232 268 R C 2.330 178.758 176.300 0.213 0.000 1.126 268 R CA 1.233 57.356 56.100 0.038 0.000 0.963 268 R CB -0.741 29.541 30.300 -0.030 0.000 0.858 268 R HN 0.147 nan 8.270 nan 0.000 0.435 269 F N 0.669 120.668 119.950 0.081 0.000 2.095 269 F HA -0.272 4.497 4.527 0.404 0.000 0.298 269 F C 2.286 178.166 175.800 0.133 0.000 1.104 269 F CA 0.235 58.297 58.000 0.103 0.000 1.232 269 F CB -0.108 38.973 39.000 0.135 0.000 0.987 269 F HN 0.052 nan 8.300 nan 0.000 0.475 270 I N -0.384 120.402 120.570 0.360 0.000 2.208 270 I HA -0.290 4.122 4.170 0.404 0.000 0.245 270 I C 2.608 178.866 176.117 0.235 0.000 1.097 270 I CA 1.223 62.697 61.300 0.290 0.000 1.363 270 I CB -1.608 36.527 38.000 0.225 0.000 1.051 270 I HN 0.084 nan 8.210 nan 0.000 0.413 271 S N 0.610 116.424 115.700 0.191 0.000 2.353 271 S HA -0.132 4.581 4.470 0.404 0.000 0.222 271 S C 2.205 176.897 174.600 0.152 0.000 1.035 271 S CA 1.577 59.871 58.200 0.157 0.000 1.025 271 S CB -0.194 63.078 63.200 0.120 0.000 0.902 271 S HN 0.243 nan 8.310 nan 0.000 0.440 272 V N 1.654 121.655 119.914 0.145 0.000 2.343 272 V HA -0.122 4.240 4.120 0.404 0.000 0.247 272 V C 2.530 178.666 176.094 0.071 0.000 1.051 272 V CA 1.803 64.155 62.300 0.086 0.000 1.036 272 V CB -0.672 31.191 31.823 0.066 0.000 0.654 272 V HN 0.379 nan 8.190 nan 0.000 0.451 273 R N -0.257 120.311 120.500 0.114 0.000 2.091 273 R HA -0.123 4.459 4.340 0.404 0.000 0.238 273 R C 2.568 178.964 176.300 0.160 0.000 1.136 273 R CA 1.522 57.687 56.100 0.107 0.000 0.959 273 R CB -0.289 30.112 30.300 0.169 0.000 0.856 273 R HN 0.483 nan 8.270 nan 0.000 0.437 274 R N 0.323 120.957 120.500 0.222 0.000 2.115 274 R HA -0.070 4.512 4.340 0.404 0.000 0.230 274 R C 2.095 178.493 176.300 0.163 0.000 1.111 274 R CA 1.094 57.341 56.100 0.244 0.000 0.976 274 R CB -0.047 30.433 30.300 0.300 0.000 0.870 274 R HN 0.166 nan 8.270 nan 0.000 0.445 275 K N 0.208 120.708 120.400 0.167 0.000 2.097 275 K HA -0.044 4.519 4.320 0.404 0.000 0.205 275 K C 1.683 178.459 176.600 0.294 0.000 1.050 275 K CA 0.936 57.355 56.287 0.220 0.000 0.938 275 K CB -0.010 32.630 32.500 0.233 0.000 0.718 275 K HN 0.127 nan 8.250 nan 0.000 0.442 276 N N 1.079 119.882 118.700 0.172 0.000 2.142 276 N HA -0.114 4.869 4.740 0.404 0.000 0.186 276 N C 1.715 177.380 175.510 0.258 0.000 1.023 276 N CA 1.235 54.410 53.050 0.208 0.000 0.852 276 N CB -0.257 38.289 38.487 0.098 0.000 0.998 276 N HN 0.149 nan 8.380 nan 0.000 0.424 277 A N 1.239 124.102 122.820 0.072 0.000 1.902 277 A HA -0.155 4.408 4.320 0.404 0.000 0.217 277 A C 2.146 179.638 177.584 -0.154 0.000 1.181 277 A CA 1.342 53.201 52.037 -0.296 0.000 0.623 277 A CB -0.546 17.714 19.000 -1.234 0.000 0.818 277 A HN 0.309 nan 8.150 nan 0.000 0.443 278 E N -1.654 118.553 120.200 0.013 0.000 2.058 278 E HA -0.236 4.356 4.350 0.404 0.000 0.194 278 E C 1.878 178.545 176.600 0.112 0.000 0.997 278 E CA 1.588 58.036 56.400 0.080 0.000 0.801 278 E CB -0.292 29.494 29.700 0.143 0.000 0.746 278 E HN 0.741 nan 8.360 nan 0.000 0.450 279 Y N 0.200 120.554 120.300 0.091 0.000 2.145 279 Y HA -0.277 4.515 4.550 0.404 0.000 0.286 279 Y C 2.027 177.954 175.900 0.045 0.000 1.145 279 Y CA 1.936 60.083 58.100 0.078 0.000 1.148 279 Y CB -0.519 38.116 38.460 0.291 0.000 0.981 279 Y HN 0.120 nan 8.280 nan 0.000 0.507 280 F N 0.029 119.944 119.950 -0.058 0.000 2.126 280 F HA -0.250 4.520 4.527 0.405 0.000 0.299 280 F C 1.817 177.512 175.800 -0.175 0.000 1.096 280 F CA 1.852 59.704 58.000 -0.247 0.000 1.255 280 F CB -0.613 37.878 39.000 -0.848 0.000 0.997 280 F HN 0.030 nan 8.300 nan 0.000 0.479 281 L N 0.223 121.320 121.223 -0.211 0.000 2.083 281 L HA -0.203 4.380 4.340 0.404 0.000 0.209 281 L C 2.165 178.904 176.870 -0.217 0.000 1.083 281 L CA 1.832 56.534 54.840 -0.229 0.000 0.752 281 L CB -0.906 41.130 42.059 -0.038 0.000 0.899 281 L HN 0.206 nan 8.230 nan 0.000 0.433 282 D N 0.116 120.394 120.400 -0.203 0.000 2.117 282 D HA -0.199 4.683 4.640 0.404 0.000 0.197 282 D C 2.164 178.279 176.300 -0.308 0.000 0.987 282 D CA 1.248 55.117 54.000 -0.220 0.000 0.829 282 D CB 0.176 40.839 40.800 -0.229 0.000 0.961 282 D HN 0.090 nan 8.370 nan 0.000 0.460 283 K N -0.899 119.245 120.400 -0.427 0.000 2.211 283 K HA -0.081 4.482 4.320 0.404 0.000 0.203 283 K C 0.984 177.230 176.600 -0.589 0.000 1.050 283 K CA 0.671 56.649 56.287 -0.514 0.000 0.945 283 K CB -0.035 32.120 32.500 -0.576 0.000 0.732 283 K HN 0.307 nan 8.250 nan 0.000 0.451 284 F N 0.511 120.187 119.950 -0.457 0.000 2.653 284 F HA 0.152 4.922 4.527 0.405 0.000 0.304 284 F C 1.745 177.414 175.800 -0.217 0.000 1.092 284 F CA -0.305 57.484 58.000 -0.352 0.000 1.279 284 F CB 0.399 39.054 39.000 -0.574 0.000 1.044 284 F HN -0.204 nan 8.300 nan 0.000 0.564 285 K N 0.776 121.118 120.400 -0.096 0.000 2.032 285 K HA -0.194 4.368 4.320 0.404 0.000 0.218 285 K C 0.484 177.079 176.600 -0.008 0.000 1.054 285 K CA 1.983 58.239 56.287 -0.051 0.000 0.941 285 K CB -0.130 32.326 32.500 -0.075 0.000 0.720 285 K HN 0.044 nan 8.250 nan 0.000 0.449 286 D N -0.298 120.080 120.400 -0.037 0.000 2.894 286 D HA -0.018 4.865 4.640 0.404 0.000 0.273 286 D C -0.521 175.764 176.300 -0.026 0.000 1.328 286 D CA -0.131 53.856 54.000 -0.021 0.000 0.845 286 D CB -0.183 40.589 40.800 -0.047 0.000 1.072 286 D HN 0.296 nan 8.370 nan 0.000 0.484 287 H N 2.450 121.481 119.070 -0.065 0.000 3.094 287 H HA -0.016 4.783 4.556 0.405 0.000 0.320 287 H C -1.325 173.948 175.328 -0.091 0.000 1.000 287 H CA -0.528 55.459 56.048 -0.102 0.000 1.413 287 H CB 1.536 31.282 29.762 -0.027 0.000 1.405 287 H HN -0.027 nan 8.280 nan 0.000 0.586 288 P HA -0.123 nan 4.420 nan 0.000 0.221 288 P C 0.139 177.550 177.300 0.185 0.000 1.150 288 P CA 1.486 64.528 63.100 -0.096 0.000 0.800 288 P CB -0.074 31.553 31.700 -0.121 0.000 0.787 289 Y N -3.227 117.287 120.300 0.358 0.000 2.767 289 Y HA 0.564 5.357 4.550 0.404 0.000 0.254 289 Y C -0.211 175.829 175.900 0.233 0.000 1.133 289 Y CA -1.004 57.253 58.100 0.262 0.000 1.225 289 Y CB -0.382 38.178 38.460 0.167 0.000 1.312 289 Y HN -0.300 nan 8.280 nan 0.000 0.560 290 L N 1.924 123.208 121.223 0.102 0.000 2.410 290 L HA 0.522 5.104 4.340 0.404 0.000 0.270 290 L C -1.025 175.920 176.870 0.125 0.000 0.983 290 L CA -0.864 53.962 54.840 -0.023 0.000 0.822 290 L CB 2.101 43.887 42.059 -0.454 0.000 1.285 290 L HN 0.045 nan 8.230 nan 0.000 0.409 291 D N 1.669 122.183 120.400 0.191 0.000 2.181 291 D HA 0.507 5.390 4.640 0.404 0.000 0.248 291 D C -0.299 176.132 176.300 0.219 0.000 1.020 291 D CA -0.150 53.964 54.000 0.189 0.000 0.891 291 D CB 2.993 43.894 40.800 0.170 0.000 1.187 291 D HN 0.263 nan 8.370 nan 0.000 0.443 292 V N -0.458 119.572 119.914 0.194 0.000 3.211 292 V HA 0.431 4.793 4.120 0.404 0.000 0.319 292 V C 0.059 176.293 176.094 0.233 0.000 1.096 292 V CA -0.960 61.471 62.300 0.219 0.000 1.029 292 V CB 1.470 33.439 31.823 0.242 0.000 1.137 292 V HN 0.477 nan 8.190 nan 0.000 0.453 293 Q N 1.066 121.046 119.800 0.300 0.000 2.313 293 Q HA 0.202 4.784 4.340 0.404 0.000 0.266 293 Q C -0.131 176.027 176.000 0.263 0.000 0.989 293 Q CA -0.087 55.865 55.803 0.249 0.000 0.890 293 Q CB 0.758 29.628 28.738 0.220 0.000 1.200 293 Q HN 0.864 nan 8.270 nan 0.000 0.396 294 Q N 3.816 123.709 119.800 0.156 0.000 2.314 294 Q HA 0.067 4.650 4.340 0.404 0.000 0.257 294 Q C -0.863 175.191 176.000 0.090 0.000 0.975 294 Q CA -0.130 55.758 55.803 0.142 0.000 0.933 294 Q CB 0.920 29.716 28.738 0.097 0.000 1.195 294 Q HN 0.673 nan 8.270 nan 0.000 0.426 295 E N 2.681 122.966 120.200 0.141 0.000 2.360 295 E HA 0.122 4.714 4.350 0.404 0.000 0.269 295 E C -1.076 175.562 176.600 0.062 0.000 1.022 295 E CA 0.107 56.546 56.400 0.065 0.000 0.887 295 E CB 0.875 30.703 29.700 0.213 0.000 0.990 295 E HN 0.506 nan 8.360 nan 0.000 0.426 296 T N 3.170 117.735 114.554 0.019 0.000 2.824 296 T HA 0.532 5.125 4.350 0.404 0.000 0.282 296 T C 0.182 174.975 174.700 0.156 0.000 0.993 296 T CA -0.046 62.100 62.100 0.078 0.000 0.967 296 T CB 1.439 70.300 68.868 -0.012 0.000 0.960 296 T HN 0.880 nan 8.240 nan 0.000 0.441 297 G N 3.429 112.379 108.800 0.250 0.000 2.582 297 G HA2 -0.232 3.971 3.960 0.404 0.000 0.288 297 G HA3 -0.232 3.971 3.960 0.404 0.000 0.288 297 G C -0.544 174.449 174.900 0.155 0.000 1.247 297 G CA -0.129 45.110 45.100 0.232 0.000 0.972 297 G HN 0.766 nan 8.290 nan 0.000 0.557 298 E N 0.634 120.926 120.200 0.153 0.000 2.101 298 E HA 0.482 5.075 4.350 0.404 0.000 0.260 298 E C 0.047 176.705 176.600 0.096 0.000 0.897 298 E CA 0.008 56.496 56.400 0.147 0.000 0.744 298 E CB 1.381 31.172 29.700 0.152 0.000 1.140 298 E HN 0.548 nan 8.360 nan 0.000 0.419 299 S N 1.500 117.189 115.700 -0.019 0.000 2.585 299 S HA 0.036 4.749 4.470 0.404 0.000 0.273 299 S C 1.056 175.584 174.600 -0.120 0.000 1.339 299 S CA -0.262 57.775 58.200 -0.271 0.000 1.028 299 S CB 0.709 63.371 63.200 -0.895 0.000 0.906 299 S HN 0.513 nan 8.310 nan 0.000 0.528 300 S N 2.759 118.423 115.700 -0.060 0.000 2.597 300 S HA 0.122 4.835 4.470 0.404 0.000 0.224 300 S C -0.198 174.649 174.600 0.413 0.000 0.955 300 S CA -0.567 57.737 58.200 0.173 0.000 0.933 300 S CB -0.949 62.250 63.200 -0.001 0.000 0.788 300 S HN 0.859 nan 8.310 nan 0.000 0.488 301 W N 1.131 122.557 121.300 0.209 0.000 6.860 301 W HA -0.284 4.619 4.660 0.405 0.000 0.428 301 W C 0.634 177.161 176.519 0.014 0.000 1.769 301 W CA -0.158 57.241 57.345 0.091 0.000 1.101 301 W CB -2.169 27.303 29.460 0.019 0.000 2.946 301 W HN 0.481 nan 8.180 nan 0.000 1.441 302 F N 1.076 121.103 119.950 0.129 0.000 2.161 302 F HA 0.044 4.814 4.527 0.404 0.000 0.300 302 F C 1.732 177.432 175.800 -0.166 0.000 1.089 302 F CA 2.425 60.407 58.000 -0.031 0.000 1.282 302 F CB 0.047 39.077 39.000 0.050 0.000 1.010 302 F HN 0.087 nan 8.300 nan 0.000 0.485 303 G N -2.039 106.743 108.800 -0.030 0.000 2.548 303 G HA2 0.397 4.600 3.960 0.404 0.000 0.301 303 G HA3 0.397 4.600 3.960 0.404 0.000 0.301 303 G C -1.869 172.683 174.900 -0.580 0.000 1.349 303 G CA -0.918 43.843 45.100 -0.566 0.000 0.792 303 G HN -0.037 nan 8.290 nan 0.000 0.481 304 F N 1.914 121.481 119.950 -0.639 0.000 2.427 304 F HA 0.519 5.289 4.527 0.405 0.000 0.348 304 F C 0.915 176.386 175.800 -0.548 0.000 1.125 304 F CA -0.845 56.746 58.000 -0.683 0.000 0.989 304 F CB 2.279 40.478 39.000 -1.334 0.000 1.165 304 F HN 0.478 nan 8.300 nan 0.000 0.442 305 S N 2.932 118.622 115.700 -0.016 0.000 2.616 305 S HA 0.742 5.455 4.470 0.404 0.000 0.277 305 S C -1.004 173.448 174.600 -0.246 0.000 1.234 305 S CA -0.486 57.725 58.200 0.019 0.000 1.028 305 S CB 1.094 64.400 63.200 0.176 0.000 0.988 305 S HN 0.457 nan 8.310 nan 0.000 0.522 306 F N 0.665 120.696 119.950 0.135 0.000 2.569 306 F HA 0.567 5.336 4.527 0.405 0.000 0.312 306 F C -0.320 175.532 175.800 0.088 0.000 1.109 306 F CA -1.108 56.931 58.000 0.064 0.000 0.919 306 F CB 1.948 40.934 39.000 -0.024 0.000 1.211 306 F HN 0.402 nan 8.300 nan 0.000 0.446 307 I N 4.571 125.326 120.570 0.309 0.000 2.439 307 I HA 0.327 4.740 4.170 0.404 0.000 0.285 307 I C -0.146 176.125 176.117 0.256 0.000 1.021 307 I CA -0.553 60.899 61.300 0.254 0.000 1.091 307 I CB 1.783 39.941 38.000 0.263 0.000 1.242 307 I HN 0.526 nan 8.210 nan 0.000 0.439 308 I N 5.878 126.580 120.570 0.220 0.000 2.741 308 I HA -0.076 4.336 4.170 0.404 0.000 0.288 308 I C 0.975 177.280 176.117 0.313 0.000 1.192 308 I CA 0.297 61.739 61.300 0.237 0.000 1.426 308 I CB 0.182 38.277 38.000 0.157 0.000 1.367 308 I HN 0.423 nan 8.210 nan 0.000 0.563 309 K N 5.989 126.560 120.400 0.285 0.000 2.436 309 K HA 0.083 4.646 4.320 0.404 0.000 0.275 309 K C 0.118 176.864 176.600 0.243 0.000 0.999 309 K CA -0.516 55.917 56.287 0.244 0.000 0.980 309 K CB 0.419 33.044 32.500 0.208 0.000 0.919 309 K HN 0.313 nan 8.250 nan 0.000 0.484 310 K N 3.199 123.700 120.400 0.168 0.000 2.484 310 K HA -0.103 4.460 4.320 0.404 0.000 0.280 310 K C -0.565 176.099 176.600 0.105 0.000 1.013 310 K CA 0.768 57.123 56.287 0.112 0.000 1.029 310 K CB 0.104 32.566 32.500 -0.063 0.000 0.902 310 K HN 0.730 nan 8.250 nan 0.000 0.481 311 D N 1.452 121.919 120.400 0.111 0.000 2.735 311 D HA -0.158 4.725 4.640 0.404 0.000 0.235 311 D C 0.447 176.794 176.300 0.077 0.000 1.175 311 D CA 1.216 55.262 54.000 0.077 0.000 0.683 311 D CB -1.160 39.669 40.800 0.048 0.000 1.008 311 D HN 0.614 nan 8.370 nan 0.000 0.416 312 S N -1.559 114.197 115.700 0.093 0.000 2.520 312 S HA 0.382 5.095 4.470 0.404 0.000 0.219 312 S C 1.761 176.374 174.600 0.021 0.000 1.028 312 S CA 0.881 59.133 58.200 0.086 0.000 0.921 312 S CB 1.179 64.475 63.200 0.160 0.000 0.844 312 S HN 1.015 nan 8.310 nan 0.000 0.495 313 G N 1.106 109.920 108.800 0.024 0.000 2.168 313 G HA2 -0.252 3.951 3.960 0.404 0.000 0.263 313 G HA3 -0.252 3.951 3.960 0.404 0.000 0.263 313 G C 0.108 174.977 174.900 -0.051 0.000 0.977 313 G CA 0.321 45.416 45.100 -0.010 0.000 0.659 313 G HN 0.742 nan 8.290 nan 0.000 0.533 314 V N 1.806 121.681 119.914 -0.065 0.000 2.649 314 V HA 0.457 4.819 4.120 0.404 0.000 0.292 314 V C 0.682 176.740 176.094 -0.060 0.000 1.055 314 V CA -0.566 61.656 62.300 -0.131 0.000 1.023 314 V CB 1.461 33.146 31.823 -0.231 0.000 0.992 314 V HN 0.219 nan 8.190 nan 0.000 0.480 315 I N 5.018 125.548 120.570 -0.066 0.000 2.339 315 I HA 0.401 4.813 4.170 0.404 0.000 0.290 315 I C 1.306 177.405 176.117 -0.030 0.000 0.994 315 I CA -0.299 60.977 61.300 -0.040 0.000 1.191 315 I CB 0.846 38.824 38.000 -0.036 0.000 1.343 315 I HN 0.637 nan 8.210 nan 0.000 0.458 316 R N 4.517 125.003 120.500 -0.023 0.000 2.113 316 R HA -0.240 4.343 4.340 0.404 0.000 0.244 316 R C 1.811 178.109 176.300 -0.003 0.000 1.142 316 R CA 2.104 58.198 56.100 -0.009 0.000 0.953 316 R CB 0.098 30.389 30.300 -0.015 0.000 0.860 316 R HN 0.554 nan 8.270 nan 0.000 0.438 317 K N 0.294 120.689 120.400 -0.008 0.000 2.059 317 K HA -0.254 4.308 4.320 0.404 0.000 0.212 317 K C 2.223 178.823 176.600 -0.001 0.000 1.050 317 K CA 2.251 58.538 56.287 -0.001 0.000 0.927 317 K CB -0.026 32.473 32.500 -0.002 0.000 0.714 317 K HN 0.333 nan 8.250 nan 0.000 0.447 318 Q N 0.278 120.071 119.800 -0.012 0.000 2.084 318 Q HA -0.146 4.436 4.340 0.404 0.000 0.202 318 Q C 2.239 178.230 176.000 -0.013 0.000 0.978 318 Q CA 1.493 57.287 55.803 -0.015 0.000 0.844 318 Q CB -0.123 28.596 28.738 -0.031 0.000 0.898 318 Q HN 0.322 nan 8.270 nan 0.000 0.426 319 L N 0.049 121.265 121.223 -0.012 0.000 2.012 319 L HA -0.228 4.355 4.340 0.404 0.000 0.210 319 L C 2.365 179.231 176.870 -0.006 0.000 1.073 319 L CA 1.065 55.902 54.840 -0.004 0.000 0.748 319 L CB -0.585 41.479 42.059 0.008 0.000 0.891 319 L HN 0.160 nan 8.230 nan 0.000 0.431 320 V N -0.032 119.885 119.914 0.005 0.000 2.295 320 V HA -0.287 4.076 4.120 0.404 0.000 0.246 320 V C 2.366 178.459 176.094 -0.002 0.000 1.049 320 V CA 1.939 64.246 62.300 0.012 0.000 1.024 320 V CB -0.548 31.292 31.823 0.027 0.000 0.648 320 V HN 0.490 nan 8.190 nan 0.000 0.447 321 E N 0.374 120.574 120.200 0.001 0.000 2.038 321 E HA -0.244 4.349 4.350 0.404 0.000 0.195 321 E C 2.057 178.625 176.600 -0.053 0.000 1.000 321 E CA 1.698 58.094 56.400 -0.007 0.000 0.803 321 E CB -0.392 29.317 29.700 0.015 0.000 0.750 321 E HN 0.706 nan 8.360 nan 0.000 0.448 322 N N 0.790 119.467 118.700 -0.038 0.000 2.061 322 N HA -0.196 4.787 4.740 0.404 0.000 0.193 322 N C 2.063 177.531 175.510 -0.069 0.000 1.030 322 N CA 0.964 53.985 53.050 -0.048 0.000 0.856 322 N CB -0.219 38.251 38.487 -0.028 0.000 1.023 322 N HN 0.060 nan 8.380 nan 0.000 0.424 323 L N 1.141 122.331 121.223 -0.056 0.000 2.012 323 L HA -0.198 4.385 4.340 0.404 0.000 0.210 323 L C 1.935 178.763 176.870 -0.070 0.000 1.073 323 L CA 1.370 56.179 54.840 -0.053 0.000 0.748 323 L CB -0.578 41.461 42.059 -0.032 0.000 0.891 323 L HN 0.248 nan 8.230 nan 0.000 0.431 324 N N -0.871 117.767 118.700 -0.103 0.000 2.104 324 N HA -0.182 4.801 4.740 0.404 0.000 0.190 324 N C 1.881 177.105 175.510 -0.476 0.000 1.024 324 N CA 1.349 54.293 53.050 -0.177 0.000 0.853 324 N CB -0.052 38.374 38.487 -0.101 0.000 1.008 324 N HN 0.182 nan 8.380 nan 0.000 0.424 325 S N 0.112 115.471 115.700 -0.568 0.000 2.423 325 S HA -0.018 4.695 4.470 0.404 0.000 0.231 325 S C 1.789 176.286 174.600 -0.171 0.000 1.014 325 S CA 0.763 58.616 58.200 -0.578 0.000 0.965 325 S CB 0.003 63.051 63.200 -0.253 0.000 0.785 325 S HN 0.438 nan 8.310 nan 0.000 0.495 326 A N 0.073 122.851 122.820 -0.070 0.000 2.218 326 A HA 0.508 5.071 4.320 0.404 0.000 0.209 326 A C 1.571 179.282 177.584 0.212 0.000 1.168 326 A CA 0.747 52.844 52.037 0.100 0.000 0.804 326 A CB -0.522 18.494 19.000 0.027 0.000 0.834 326 A HN 0.814 nan 8.150 nan 0.000 0.482 327 G N -0.913 107.950 108.800 0.105 0.000 2.132 327 G HA2 -0.199 4.004 3.960 0.404 0.000 0.234 327 G HA3 -0.199 4.004 3.960 0.404 0.000 0.234 327 G C -0.015 174.990 174.900 0.175 0.000 0.989 327 G CA 0.224 45.413 45.100 0.149 0.000 0.676 327 G HN 0.463 nan 8.290 nan 0.000 0.522 328 I N 1.066 121.712 120.570 0.126 0.000 2.339 328 I HA 0.355 4.767 4.170 0.404 0.000 0.290 328 I C 0.564 176.668 176.117 -0.022 0.000 0.994 328 I CA -0.690 60.648 61.300 0.063 0.000 1.191 328 I CB 1.570 39.598 38.000 0.047 0.000 1.343 328 I HN 0.220 nan 8.210 nan 0.000 0.458 329 E N 6.296 126.463 120.200 -0.056 0.000 2.354 329 E HA 0.395 4.988 4.350 0.404 0.000 0.269 329 E C -0.994 175.554 176.600 -0.087 0.000 1.036 329 E CA -0.502 55.876 56.400 -0.037 0.000 0.876 329 E CB 1.064 30.757 29.700 -0.011 0.000 1.009 329 E HN 0.800 nan 8.360 nan 0.000 0.416 330 C N 2.576 121.873 119.300 -0.006 0.000 3.241 330 C HA 0.905 5.608 4.460 0.404 0.000 0.312 330 C C -1.015 174.042 174.990 0.111 0.000 1.350 330 C CA -0.944 58.092 59.018 0.031 0.000 1.415 330 C CB 1.021 28.781 27.740 0.034 0.000 1.770 330 C HN 1.067 nan 8.230 nan 0.000 0.466 331 R N -0.022 120.594 120.500 0.194 0.000 2.766 331 R HA 0.876 5.459 4.340 0.404 0.000 0.270 331 R C -3.280 173.134 176.300 0.191 0.000 1.035 331 R CA -1.276 54.939 56.100 0.192 0.000 0.911 331 R CB 0.466 30.890 30.300 0.207 0.000 1.243 331 R HN 0.465 nan 8.270 nan 0.000 0.460 332 P HA 0.169 nan 4.420 nan 0.000 0.274 332 P C -0.248 177.084 177.300 0.053 0.000 1.256 332 P CA -0.384 62.771 63.100 0.093 0.000 0.795 332 P CB 0.438 32.178 31.700 0.066 0.000 1.038 333 I N 1.498 122.088 120.570 0.032 0.000 2.372 333 I HA -0.041 4.372 4.170 0.404 0.000 0.298 333 I C 0.940 177.015 176.117 -0.071 0.000 1.137 333 I CA 0.252 61.516 61.300 -0.060 0.000 1.314 333 I CB -0.859 37.145 38.000 0.006 0.000 1.444 333 I HN 0.233 nan 8.210 nan 0.000 0.541 334 V N 3.299 123.130 119.914 -0.139 0.000 0.687 334 V HA -0.429 3.934 4.120 0.404 0.000 0.092 334 V C 1.291 177.468 176.094 0.139 0.000 0.833 334 V CA 2.024 64.337 62.300 0.021 0.000 3.109 334 V CB -1.664 30.186 31.823 0.045 0.000 0.222 334 V HN 0.882 nan 8.190 nan 0.000 0.151 335 T N -0.547 114.089 114.554 0.136 0.000 3.132 335 T HA 0.560 5.153 4.350 0.404 0.000 0.274 335 T C 1.036 175.772 174.700 0.060 0.000 1.011 335 T CA 1.332 63.491 62.100 0.098 0.000 0.899 335 T CB 0.144 69.068 68.868 0.093 0.000 1.089 335 T HN 2.799 nan 8.240 nan 0.000 0.543 336 G N 2.553 111.384 108.800 0.052 0.000 2.575 336 G HA2 -0.309 3.894 3.960 0.404 0.000 0.267 336 G HA3 -0.309 3.894 3.960 0.404 0.000 0.267 336 G C -0.254 174.669 174.900 0.038 0.000 1.264 336 G CA -0.163 44.955 45.100 0.030 0.000 0.935 336 G HN 0.857 nan 8.290 nan 0.000 0.568 337 N N 0.870 119.569 118.700 -0.001 0.000 2.406 337 N HA 0.295 5.278 4.740 0.404 0.000 0.265 337 N C 1.033 176.504 175.510 -0.065 0.000 1.203 337 N CA 0.322 53.361 53.050 -0.019 0.000 0.945 337 N CB -0.078 38.378 38.487 -0.052 0.000 1.165 337 N HN 0.571 nan 8.380 nan 0.000 0.485 338 F N 3.944 123.786 119.950 -0.180 0.000 2.202 338 F HA -0.088 4.682 4.527 0.404 0.000 0.301 338 F C 1.487 177.021 175.800 -0.444 0.000 1.082 338 F CA 1.151 58.972 58.000 -0.298 0.000 1.313 338 F CB 0.098 38.880 39.000 -0.363 0.000 1.024 338 F HN 0.583 nan 8.300 nan 0.000 0.495 339 L N 0.877 121.845 121.223 -0.424 0.000 2.450 339 L HA -0.219 4.363 4.340 0.404 0.000 0.224 339 L C 2.443 179.041 176.870 -0.454 0.000 1.149 339 L CA 1.327 55.829 54.840 -0.563 0.000 0.816 339 L CB -0.831 40.922 42.059 -0.511 0.000 0.932 339 L HN 0.200 nan 8.230 nan 0.000 0.449 340 K N -0.601 119.572 120.400 -0.379 0.000 2.365 340 K HA -0.083 4.480 4.320 0.404 0.000 0.199 340 K C 0.295 176.688 176.600 -0.346 0.000 1.045 340 K CA 0.750 56.861 56.287 -0.294 0.000 0.962 340 K CB -0.276 32.100 32.500 -0.207 0.000 0.759 340 K HN 0.319 nan 8.250 nan 0.000 0.469 341 N N 3.279 121.657 118.700 -0.537 0.000 3.103 341 N HA -0.036 4.947 4.740 0.404 0.000 0.305 341 N C 0.656 175.919 175.510 -0.412 0.000 1.232 341 N CA 0.634 53.375 53.050 -0.515 0.000 1.190 341 N CB 0.923 38.937 38.487 -0.789 0.000 1.461 341 N HN 0.393 nan 8.380 nan 0.000 0.538 342 T N -2.476 111.914 114.554 -0.273 0.000 2.849 342 T HA -0.156 4.436 4.350 0.404 0.000 0.270 342 T C 1.100 175.723 174.700 -0.127 0.000 1.066 342 T CA 1.090 63.078 62.100 -0.186 0.000 1.130 342 T CB 0.167 68.957 68.868 -0.130 0.000 0.864 342 T HN 0.155 nan 8.240 nan 0.000 0.481 343 D N 0.445 120.783 120.400 -0.103 0.000 2.194 343 D HA 0.022 4.904 4.640 0.404 0.000 0.204 343 D C 2.195 178.529 176.300 0.056 0.000 0.964 343 D CA 0.665 54.643 54.000 -0.036 0.000 0.846 343 D CB -0.135 40.656 40.800 -0.014 0.000 0.962 343 D HN 0.356 nan 8.370 nan 0.000 0.490 344 V N 0.738 120.680 119.914 0.047 0.000 2.788 344 V HA -0.032 4.331 4.120 0.404 0.000 0.251 344 V C 2.224 178.506 176.094 0.314 0.000 1.068 344 V CA 0.566 63.021 62.300 0.258 0.000 1.090 344 V CB -0.081 31.868 31.823 0.210 0.000 0.710 344 V HN 0.098 nan 8.190 nan 0.000 0.467 345 L N -0.228 120.983 121.223 -0.020 0.000 2.362 345 L HA -0.120 4.463 4.340 0.404 0.000 0.219 345 L C 2.409 179.379 176.870 0.166 0.000 1.134 345 L CA 1.277 56.047 54.840 -0.116 0.000 0.807 345 L CB -0.489 41.283 42.059 -0.478 0.000 0.927 345 L HN 0.302 nan 8.230 nan 0.000 0.447 346 K N -0.621 119.806 120.400 0.045 0.000 2.280 346 K HA -0.166 4.397 4.320 0.404 0.000 0.202 346 K C 1.519 178.062 176.600 -0.095 0.000 1.047 346 K CA 1.324 57.561 56.287 -0.084 0.000 0.942 346 K CB -0.121 32.184 32.500 -0.325 0.000 0.739 346 K HN 0.333 nan 8.250 nan 0.000 0.457 347 Y N -0.808 119.645 120.300 0.254 0.000 2.523 347 Y HA 0.094 4.888 4.550 0.406 0.000 0.279 347 Y C 0.496 176.531 175.900 0.225 0.000 1.139 347 Y CA -0.334 57.880 58.100 0.190 0.000 1.296 347 Y CB 0.216 38.735 38.460 0.098 0.000 1.045 347 Y HN -0.158 nan 8.280 nan 0.000 0.538 348 F N 0.325 120.436 119.950 0.268 0.000 2.403 348 F HA 0.265 5.035 4.527 0.406 0.000 0.326 348 F C 0.131 176.145 175.800 0.356 0.000 1.081 348 F CA -1.875 56.304 58.000 0.299 0.000 1.041 348 F CB 0.662 39.847 39.000 0.308 0.000 1.234 348 F HN -0.238 nan 8.300 nan 0.000 0.503 349 D N 1.974 122.671 120.400 0.496 0.000 2.467 349 D HA 0.225 5.107 4.640 0.404 0.000 0.220 349 D C -1.223 175.353 176.300 0.459 0.000 1.103 349 D CA -0.010 54.199 54.000 0.349 0.000 0.886 349 D CB -0.287 40.632 40.800 0.198 0.000 1.025 349 D HN 0.409 nan 8.370 nan 0.000 0.514 350 Y N -0.207 120.252 120.300 0.264 0.000 2.677 350 Y HA 0.754 5.546 4.550 0.404 0.000 0.334 350 Y C -0.964 175.066 175.900 0.216 0.000 1.154 350 Y CA -1.097 57.175 58.100 0.286 0.000 1.070 350 Y CB 1.612 40.352 38.460 0.467 0.000 1.294 350 Y HN 0.071 nan 8.280 nan 0.000 0.475 351 T N 0.739 115.449 114.554 0.260 0.000 2.894 351 T HA 0.597 5.189 4.350 0.404 0.000 0.309 351 T C -2.146 172.764 174.700 0.350 0.000 1.208 351 T CA -0.582 61.577 62.100 0.099 0.000 1.016 351 T CB 1.531 70.444 68.868 0.075 0.000 1.192 351 T HN 0.700 nan 8.240 nan 0.000 0.491 352 V N 4.160 124.206 119.914 0.221 0.000 2.370 352 V HA 0.370 4.733 4.120 0.404 0.000 0.283 352 V C -0.129 176.073 176.094 0.181 0.000 1.023 352 V CA -0.786 61.664 62.300 0.250 0.000 0.857 352 V CB 0.825 32.737 31.823 0.147 0.000 0.985 352 V HN 0.972 nan 8.190 nan 0.000 0.443 353 H N 6.474 125.624 119.070 0.133 0.000 2.819 353 H HA 0.247 5.045 4.556 0.404 0.000 0.303 353 H C 0.922 176.286 175.328 0.061 0.000 1.058 353 H CA 1.367 57.463 56.048 0.080 0.000 1.471 353 H CB 0.203 30.007 29.762 0.071 0.000 1.480 353 H HN 0.818 nan 8.280 nan 0.000 0.517 354 N N 3.107 121.482 118.700 -0.542 0.000 2.453 354 N HA -0.345 4.638 4.740 0.404 0.000 0.177 354 N C -0.934 174.483 175.510 -0.155 0.000 0.529 354 N CA 2.458 55.267 53.050 -0.402 0.000 1.553 354 N CB -1.093 37.069 38.487 -0.541 0.000 1.408 354 N HN 0.951 nan 8.380 nan 0.000 0.400 355 N N -1.656 116.986 118.700 -0.097 0.000 2.934 355 N HA 0.517 5.500 4.740 0.404 0.000 0.253 355 N C -0.814 174.698 175.510 0.002 0.000 1.466 355 N CA -0.117 52.912 53.050 -0.035 0.000 0.858 355 N CB 1.501 39.968 38.487 -0.033 0.000 1.459 355 N HN 0.606 nan 8.380 nan 0.000 0.532 356 V N -3.263 116.656 119.914 0.008 0.000 2.727 356 V HA 0.434 4.797 4.120 0.404 0.000 0.336 356 V C -0.138 175.974 176.094 0.029 0.000 1.228 356 V CA -0.448 61.867 62.300 0.026 0.000 1.270 356 V CB -0.026 31.808 31.823 0.019 0.000 1.486 356 V HN 0.558 nan 8.190 nan 0.000 0.638 357 D N 2.010 122.427 120.400 0.028 0.000 2.149 357 D HA -0.180 4.703 4.640 0.404 0.000 0.194 357 D C 1.796 178.143 176.300 0.080 0.000 1.001 357 D CA 2.073 56.099 54.000 0.043 0.000 0.849 357 D CB 0.005 40.819 40.800 0.024 0.000 0.939 357 D HN 0.518 nan 8.370 nan 0.000 0.449 358 N N 0.388 119.130 118.700 0.070 0.000 2.120 358 N HA -0.087 4.895 4.740 0.404 0.000 0.188 358 N C 1.733 177.319 175.510 0.128 0.000 1.024 358 N CA 1.269 54.378 53.050 0.099 0.000 0.852 358 N CB -0.478 38.049 38.487 0.066 0.000 1.003 358 N HN 0.157 nan 8.380 nan 0.000 0.424 359 A N 1.356 124.228 122.820 0.085 0.000 1.908 359 A HA -0.165 4.397 4.320 0.404 0.000 0.218 359 A C 2.099 179.717 177.584 0.057 0.000 1.181 359 A CA 1.528 53.606 52.037 0.068 0.000 0.627 359 A CB -0.535 18.493 19.000 0.047 0.000 0.818 359 A HN 0.366 nan 8.150 nan 0.000 0.445 360 E N -1.830 118.404 120.200 0.057 0.000 2.072 360 E HA -0.191 4.402 4.350 0.404 0.000 0.191 360 E C 1.870 178.505 176.600 0.059 0.000 0.985 360 E CA 1.345 57.768 56.400 0.038 0.000 0.801 360 E CB -0.315 29.405 29.700 0.033 0.000 0.750 360 E HN 0.765 nan 8.360 nan 0.000 0.452 361 Y N 1.502 121.809 120.300 0.012 0.000 2.114 361 Y HA -0.239 4.554 4.550 0.404 0.000 0.284 361 Y C 2.208 178.128 175.900 0.033 0.000 1.143 361 Y CA 1.620 59.734 58.100 0.023 0.000 1.135 361 Y CB -0.311 38.166 38.460 0.028 0.000 0.980 361 Y HN 0.031 nan 8.280 nan 0.000 0.499 362 L N -0.056 121.229 121.223 0.103 0.000 2.042 362 L HA -0.253 4.329 4.340 0.404 0.000 0.210 362 L C 2.074 178.929 176.870 -0.026 0.000 1.076 362 L CA 2.465 57.335 54.840 0.050 0.000 0.749 362 L CB -0.682 41.437 42.059 0.100 0.000 0.893 362 L HN 0.277 nan 8.230 nan 0.000 0.432 363 D N -0.531 119.857 120.400 -0.021 0.000 2.158 363 D HA -0.218 4.665 4.640 0.404 0.000 0.197 363 D C 1.872 178.132 176.300 -0.067 0.000 0.995 363 D CA 1.328 55.308 54.000 -0.034 0.000 0.846 363 D CB 0.207 40.986 40.800 -0.035 0.000 0.941 363 D HN 0.240 nan 8.370 nan 0.000 0.456 364 K N -0.608 119.714 120.400 -0.130 0.000 2.348 364 K HA 0.178 4.740 4.320 0.404 0.000 0.194 364 K C 0.705 177.189 176.600 -0.193 0.000 1.052 364 K CA 0.214 56.411 56.287 -0.149 0.000 1.004 364 K CB 0.381 32.780 32.500 -0.170 0.000 0.873 364 K HN 0.197 nan 8.250 nan 0.000 0.523 365 N N 0.627 119.152 118.700 -0.292 0.000 2.200 365 N HA 0.081 5.063 4.740 0.404 0.000 0.224 365 N C 0.250 175.722 175.510 -0.063 0.000 1.179 365 N CA 0.070 52.971 53.050 -0.248 0.000 0.877 365 N CB 1.656 39.804 38.487 -0.566 0.000 1.072 365 N HN 0.028 nan 8.380 nan 0.000 0.519 366 G N 0.949 109.741 108.800 -0.012 0.000 2.454 366 G HA2 0.740 4.943 3.960 0.404 0.000 0.329 366 G HA3 0.740 4.943 3.960 0.404 0.000 0.329 366 G C -0.536 174.434 174.900 0.117 0.000 1.177 366 G CA -0.394 44.757 45.100 0.084 0.000 0.951 366 G HN 0.144 nan 8.290 nan 0.000 0.485 367 L N -1.414 119.925 121.223 0.193 0.000 2.838 367 L HA 0.923 5.506 4.340 0.404 0.000 0.266 367 L C -1.449 175.619 176.870 0.329 0.000 1.040 367 L CA -1.325 53.651 54.840 0.227 0.000 0.906 367 L CB 2.270 44.446 42.059 0.195 0.000 1.501 367 L HN 0.682 nan 8.230 nan 0.000 0.407 368 F N 1.233 121.230 119.950 0.078 0.000 2.641 368 F HA 0.817 5.587 4.527 0.405 0.000 0.308 368 F C -1.438 174.344 175.800 -0.030 0.000 1.105 368 F CA -0.672 57.332 58.000 0.007 0.000 0.964 368 F CB 1.953 40.948 39.000 -0.009 0.000 1.294 368 F HN 0.603 nan 8.300 nan 0.000 0.442 369 V N 1.925 121.456 119.914 -0.638 0.000 3.019 369 V HA 0.979 5.341 4.120 0.404 0.000 0.317 369 V C 0.197 175.639 176.094 -1.086 0.000 1.094 369 V CA -0.347 61.541 62.300 -0.687 0.000 1.000 369 V CB 1.108 32.679 31.823 -0.420 0.000 1.060 369 V HN 1.178 nan 8.190 nan 0.000 0.443 370 G N 1.021 109.320 108.800 -0.836 0.000 2.539 370 G HA2 0.424 4.627 3.960 0.404 0.000 0.258 370 G HA3 0.424 4.627 3.960 0.404 0.000 0.258 370 G C -0.635 173.793 174.900 -0.786 0.000 1.202 370 G CA -0.312 44.299 45.100 -0.816 0.000 0.851 370 G HN 0.965 nan 8.290 nan 0.000 0.556 371 N N -0.637 117.452 118.700 -1.019 0.000 2.284 371 N HA 0.403 5.386 4.740 0.404 0.000 0.300 371 N C -0.964 174.025 175.510 -0.869 0.000 1.047 371 N CA -0.609 51.863 53.050 -0.963 0.000 0.821 371 N CB 1.294 39.071 38.487 -1.184 0.000 1.337 371 N HN 0.479 nan 8.380 nan 0.000 0.482 372 H N 0.362 119.252 119.070 -0.299 0.000 2.855 372 H HA 0.235 5.033 4.556 0.404 0.000 0.363 372 H C -0.042 175.127 175.328 -0.265 0.000 1.185 372 H CA -0.445 55.416 56.048 -0.311 0.000 1.174 372 H CB 1.520 31.130 29.762 -0.253 0.000 1.857 372 H HN 0.538 nan 8.280 nan 0.000 0.565 373 Q N 1.068 120.768 119.800 -0.166 0.000 2.291 373 Q HA 0.126 4.709 4.340 0.404 0.000 0.211 373 Q C -0.384 175.556 176.000 -0.100 0.000 0.925 373 Q CA 0.377 56.066 55.803 -0.189 0.000 0.949 373 Q CB -0.254 28.135 28.738 -0.582 0.000 1.015 373 Q HN 0.255 nan 8.270 nan 0.000 0.477 374 I N 2.095 122.615 120.570 -0.084 0.000 2.569 374 I HA 0.188 4.601 4.170 0.404 0.000 0.296 374 I C 0.035 176.057 176.117 -0.158 0.000 1.028 374 I CA -1.705 59.538 61.300 -0.095 0.000 1.082 374 I CB 2.051 39.988 38.000 -0.106 0.000 1.264 374 I HN 0.245 nan 8.210 nan 0.000 0.429 375 E N 5.671 125.728 120.200 -0.238 0.000 2.417 375 E HA 0.113 4.705 4.350 0.404 0.000 0.261 375 E C -0.630 175.696 176.600 -0.457 0.000 1.000 375 E CA 0.212 56.314 56.400 -0.497 0.000 0.919 375 E CB 0.579 29.965 29.700 -0.524 0.000 0.955 375 E HN 0.537 nan 8.360 nan 0.000 0.455 376 L N 3.801 124.690 121.223 -0.557 0.000 3.168 376 L HA 0.217 4.800 4.340 0.404 0.000 0.277 376 L C 0.659 177.403 176.870 -0.211 0.000 1.245 376 L CA -0.424 54.223 54.840 -0.323 0.000 1.035 376 L CB -0.134 41.801 42.059 -0.207 0.000 1.399 376 L HN 0.732 nan 8.230 nan 0.000 0.580 377 F N 0.659 120.481 119.950 -0.213 0.000 2.087 377 F HA -0.308 4.462 4.527 0.405 0.000 0.299 377 F C 2.133 177.889 175.800 -0.074 0.000 1.100 377 F CA 1.086 58.850 58.000 -0.393 0.000 1.226 377 F CB -0.053 38.526 39.000 -0.701 0.000 0.983 377 F HN 0.287 nan 8.300 nan 0.000 0.479 378 D N 0.169 120.628 120.400 0.098 0.000 2.144 378 D HA -0.137 4.746 4.640 0.404 0.000 0.199 378 D C 1.992 178.357 176.300 0.107 0.000 0.984 378 D CA 1.235 55.290 54.000 0.092 0.000 0.834 378 D CB -0.441 40.371 40.800 0.020 0.000 0.955 378 D HN 0.310 nan 8.370 nan 0.000 0.465 379 E N 0.301 120.497 120.200 -0.007 0.000 2.106 379 E HA -0.050 4.543 4.350 0.404 0.000 0.192 379 E C 2.218 178.905 176.600 0.145 0.000 0.984 379 E CA 0.369 56.715 56.400 -0.089 0.000 0.806 379 E CB -0.100 29.200 29.700 -0.667 0.000 0.750 379 E HN 0.342 nan 8.360 nan 0.000 0.458 380 I N 0.893 121.595 120.570 0.220 0.000 2.353 380 I HA -0.206 4.207 4.170 0.404 0.000 0.248 380 I C 1.458 177.798 176.117 0.373 0.000 1.119 380 I CA 0.848 62.394 61.300 0.411 0.000 1.417 380 I CB -0.123 38.198 38.000 0.536 0.000 1.078 380 I HN 0.033 nan 8.210 nan 0.000 0.421 381 D N 0.269 120.882 120.400 0.355 0.000 2.097 381 D HA -0.233 4.650 4.640 0.404 0.000 0.195 381 D C 1.937 178.370 176.300 0.222 0.000 0.989 381 D CA 1.410 55.553 54.000 0.237 0.000 0.827 381 D CB -0.381 40.557 40.800 0.230 0.000 0.966 381 D HN 0.306 nan 8.370 nan 0.000 0.456 382 Y N 1.491 121.872 120.300 0.135 0.000 2.145 382 Y HA -0.188 4.604 4.550 0.404 0.000 0.286 382 Y C 2.206 178.212 175.900 0.177 0.000 1.145 382 Y CA 0.978 59.154 58.100 0.128 0.000 1.148 382 Y CB -0.642 37.890 38.460 0.120 0.000 0.981 382 Y HN -0.066 nan 8.280 nan 0.000 0.507 383 L N 0.757 122.115 121.223 0.226 0.000 2.013 383 L HA -0.206 4.376 4.340 0.404 0.000 0.212 383 L C 2.507 179.502 176.870 0.209 0.000 1.073 383 L CA 2.214 57.189 54.840 0.225 0.000 0.753 383 L CB -0.842 41.536 42.059 0.532 0.000 0.890 383 L HN 0.149 nan 8.230 nan 0.000 0.432 384 R N 0.246 120.858 120.500 0.186 0.000 2.091 384 R HA -0.182 4.400 4.340 0.404 0.000 0.238 384 R C 2.194 178.436 176.300 -0.097 0.000 1.136 384 R CA 1.986 58.012 56.100 -0.123 0.000 0.959 384 R CB -0.557 29.509 30.300 -0.390 0.000 0.856 384 R HN 0.589 nan 8.270 nan 0.000 0.437 385 E N -1.020 119.144 120.200 -0.061 0.000 2.077 385 E HA -0.122 4.471 4.350 0.404 0.000 0.193 385 E C 1.792 178.341 176.600 -0.085 0.000 0.989 385 E CA 1.516 57.879 56.400 -0.061 0.000 0.800 385 E CB 0.070 29.764 29.700 -0.011 0.000 0.746 385 E HN 0.121 nan 8.360 nan 0.000 0.452 386 V N 0.867 120.683 119.914 -0.163 0.000 2.548 386 V HA -0.136 4.227 4.120 0.404 0.000 0.249 386 V C 1.295 177.371 176.094 -0.029 0.000 1.055 386 V CA 1.032 63.239 62.300 -0.156 0.000 1.065 386 V CB -0.175 31.477 31.823 -0.285 0.000 0.681 386 V HN 0.227 nan 8.190 nan 0.000 0.462 387 L N 2.323 123.560 121.223 0.023 0.000 2.598 387 L HA 0.256 4.838 4.340 0.404 0.000 0.241 387 L C 0.529 177.520 176.870 0.201 0.000 1.244 387 L CA -0.114 54.792 54.840 0.110 0.000 1.198 387 L CB -0.467 41.604 42.059 0.020 0.000 1.448 387 L HN 0.391 nan 8.230 nan 0.000 0.406 388 K N 0.000 120.494 120.400 0.157 0.000 2.780 388 K HA 0.000 4.563 4.320 0.404 0.000 0.191 388 K CA 0.000 56.351 56.287 0.106 0.000 0.838 388 K CB 0.000 32.514 32.500 0.022 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543