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 1ppr_1_O DATA FIRST_RESID 1 DATA SEQUENCE DEIGDAAKKL GDASYAFAKE VDWNNGIFLQ APGKLQPLEA LKAIDKMIVM DATA SEQUENCE GAAADPKLLK AAAEAHHKAI GSISGPNGVT SRADWDNVNA ALGRVIASVP DATA SEQUENCE ENMVMDVYDS VSKITDPKVP AYMKSLVNGA DAEKAYEGFL AFKDVVKKSQ DATA SEQUENCE VTSAAGPATV PSGDKIGVAA QQLSEASYPF LKEIDWLSDV YMKPLPGVSA DATA SEQUENCE QQSLKAIDKM IVMGAQADGN ALKAAAEAHH KAIGSIDATG VTSAADYAAV DATA SEQUENCE NAALGRVIAS VPKSTVMDVY NAMAGVTDTS IPLNMFSKVN PLDANAAAKA DATA SEQUENCE FYTFKDVVQA AQ 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.296 176.300 -0.006 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 2 E N -0.248 119.940 120.200 -0.019 0.000 2.038 2 E HA -0.091 4.259 4.350 0.000 0.000 0.195 2 E C 1.949 178.534 176.600 -0.025 0.000 1.000 2 E CA 1.324 57.707 56.400 -0.028 0.000 0.803 2 E CB -0.093 29.577 29.700 -0.050 0.000 0.750 2 E HN 0.420 nan 8.360 nan 0.000 0.448 3 I N 0.737 121.285 120.570 -0.037 0.000 2.264 3 I HA -0.213 3.957 4.170 0.000 0.000 0.248 3 I C 2.535 178.707 176.117 0.092 0.000 1.111 3 I CA 1.188 62.475 61.300 -0.022 0.000 1.382 3 I CB -0.506 37.464 38.000 -0.049 0.000 1.060 3 I HN 0.180 nan 8.210 nan 0.000 0.418 4 G N 0.350 109.183 108.800 0.055 0.000 2.418 4 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 4 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 4 G C 1.275 176.210 174.900 0.059 0.000 1.158 4 G CA 0.937 46.070 45.100 0.056 0.000 0.771 4 G HN 0.288 nan 8.290 nan 0.000 0.545 5 D N 0.930 121.358 120.400 0.045 0.000 2.117 5 D HA 0.008 4.648 4.640 0.000 0.000 0.198 5 D C 2.806 179.149 176.300 0.071 0.000 0.982 5 D CA 1.159 55.184 54.000 0.041 0.000 0.828 5 D CB -0.408 40.404 40.800 0.021 0.000 0.967 5 D HN 0.304 nan 8.370 nan 0.000 0.464 6 A N 0.948 123.829 122.820 0.101 0.000 1.969 6 A HA 0.032 4.352 4.320 0.000 0.000 0.218 6 A C 2.273 180.034 177.584 0.295 0.000 1.169 6 A CA 1.769 53.910 52.037 0.173 0.000 0.635 6 A CB -0.491 18.582 19.000 0.121 0.000 0.810 6 A HN 0.216 nan 8.150 nan 0.000 0.445 7 A N -0.101 122.890 122.820 0.285 0.000 1.933 7 A HA -0.148 4.172 4.320 0.000 0.000 0.218 7 A C 2.150 179.743 177.584 0.016 0.000 1.175 7 A CA 1.858 53.948 52.037 0.087 0.000 0.628 7 A CB -0.380 18.651 19.000 0.051 0.000 0.814 7 A HN 0.369 nan 8.150 nan 0.000 0.444 8 K N 0.094 120.524 120.400 0.050 0.000 2.097 8 K HA -0.167 4.153 4.320 0.000 0.000 0.206 8 K C 1.684 178.318 176.600 0.057 0.000 1.049 8 K CA 1.789 58.099 56.287 0.039 0.000 0.933 8 K CB -0.155 32.364 32.500 0.031 0.000 0.717 8 K HN 0.312 nan 8.250 nan 0.000 0.442 9 K N 1.089 121.532 120.400 0.071 0.000 2.103 9 K HA 0.007 4.327 4.320 0.000 0.000 0.204 9 K C 1.992 178.645 176.600 0.089 0.000 1.052 9 K CA 0.488 56.821 56.287 0.076 0.000 0.945 9 K CB -0.339 32.206 32.500 0.075 0.000 0.722 9 K HN 0.097 nan 8.250 nan 0.000 0.443 10 L N 0.156 121.426 121.223 0.079 0.000 2.079 10 L HA -0.151 4.189 4.340 0.000 0.000 0.210 10 L C 1.986 178.940 176.870 0.140 0.000 1.081 10 L CA 1.930 56.801 54.840 0.051 0.000 0.752 10 L CB -0.797 41.147 42.059 -0.191 0.000 0.896 10 L HN 0.391 nan 8.230 nan 0.000 0.433 11 G N -0.710 108.179 108.800 0.150 0.000 2.418 11 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 11 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 11 G C 1.116 176.158 174.900 0.235 0.000 1.158 11 G CA 0.780 46.054 45.100 0.290 0.000 0.771 11 G HN 0.372 nan 8.290 nan 0.000 0.545 12 D N 0.971 121.458 120.400 0.146 0.000 2.182 12 D HA -0.046 4.594 4.640 0.000 0.000 0.201 12 D C 2.681 179.062 176.300 0.136 0.000 0.986 12 D CA 1.250 55.322 54.000 0.120 0.000 0.847 12 D CB -0.215 40.634 40.800 0.082 0.000 0.942 12 D HN 0.353 nan 8.370 nan 0.000 0.467 13 A N 0.258 123.165 122.820 0.146 0.000 2.081 13 A HA -0.001 4.320 4.320 0.000 0.000 0.214 13 A C 2.113 179.804 177.584 0.179 0.000 1.158 13 A CA 1.324 53.444 52.037 0.138 0.000 0.724 13 A CB 0.082 19.152 19.000 0.117 0.000 0.826 13 A HN 0.260 nan 8.150 nan 0.000 0.463 14 S N -3.100 112.759 115.700 0.265 0.000 2.559 14 S HA 0.077 4.548 4.470 0.000 0.000 0.226 14 S C 1.514 176.275 174.600 0.268 0.000 1.030 14 S CA 0.191 58.596 58.200 0.341 0.000 0.956 14 S CB -0.638 62.868 63.200 0.509 0.000 0.900 14 S HN 0.377 nan 8.310 nan 0.000 0.510 15 Y N 3.042 123.351 120.300 0.015 0.000 2.274 15 Y HA 0.113 4.663 4.550 0.000 0.000 0.290 15 Y C 2.488 178.278 175.900 -0.185 0.000 1.145 15 Y CA 0.646 58.577 58.100 -0.281 0.000 1.203 15 Y CB -0.752 37.586 38.460 -0.203 0.000 0.984 15 Y HN 0.406 nan 8.280 nan 0.000 0.533 16 A N -0.154 122.625 122.820 -0.068 0.000 1.877 16 A HA -0.240 4.080 4.320 0.000 0.000 0.216 16 A C 2.185 179.691 177.584 -0.129 0.000 1.186 16 A CA 1.670 53.643 52.037 -0.107 0.000 0.620 16 A CB -1.548 17.460 19.000 0.013 0.000 0.822 16 A HN 0.605 nan 8.150 nan 0.000 0.443 17 F N 1.188 121.046 119.950 -0.152 0.000 2.095 17 F HA -0.081 4.446 4.527 0.000 0.000 0.298 17 F C 2.435 178.117 175.800 -0.198 0.000 1.104 17 F CA 1.373 59.298 58.000 -0.124 0.000 1.232 17 F CB -0.520 38.467 39.000 -0.023 0.000 0.987 17 F HN 0.241 nan 8.300 nan 0.000 0.475 18 A N 0.500 123.060 122.820 -0.433 0.000 1.940 18 A HA -0.232 4.088 4.320 0.000 0.000 0.219 18 A C 2.249 179.566 177.584 -0.444 0.000 1.176 18 A CA 1.961 53.639 52.037 -0.598 0.000 0.631 18 A CB -0.781 17.407 19.000 -1.353 0.000 0.814 18 A HN 0.516 nan 8.150 nan 0.000 0.446 19 K N -0.548 119.488 120.400 -0.608 0.000 2.283 19 K HA -0.111 4.209 4.320 0.000 0.000 0.202 19 K C 1.675 178.105 176.600 -0.283 0.000 1.048 19 K CA 1.419 57.446 56.287 -0.432 0.000 0.948 19 K CB -0.075 32.140 32.500 -0.474 0.000 0.742 19 K HN 0.648 nan 8.250 nan 0.000 0.458 20 E N 0.294 120.285 120.200 -0.348 0.000 2.318 20 E HA -0.008 4.342 4.350 0.000 0.000 0.193 20 E C 0.006 176.365 176.600 -0.401 0.000 0.998 20 E CA -0.003 56.211 56.400 -0.310 0.000 0.859 20 E CB 0.441 29.985 29.700 -0.260 0.000 0.812 20 E HN -0.068 nan 8.360 nan 0.000 0.492 21 V N 2.721 122.257 119.914 -0.631 0.000 2.655 21 V HA -0.055 4.065 4.120 0.000 0.000 0.300 21 V C 0.159 175.828 176.094 -0.709 0.000 1.044 21 V CA 0.055 61.838 62.300 -0.862 0.000 1.095 21 V CB 0.836 31.716 31.823 -1.570 0.000 0.952 21 V HN 0.108 nan 8.190 nan 0.000 0.485 22 D N 4.093 124.221 120.400 -0.453 0.000 2.453 22 D HA 0.118 4.758 4.640 0.000 0.000 0.223 22 D C 0.527 176.780 176.300 -0.079 0.000 1.183 22 D CA -0.330 53.551 54.000 -0.199 0.000 0.933 22 D CB 0.256 40.981 40.800 -0.124 0.000 1.038 22 D HN 0.531 nan 8.370 nan 0.000 0.513 23 W N 2.105 123.466 121.300 0.101 0.000 2.525 23 W HA 0.003 4.664 4.660 0.000 0.000 0.259 23 W C 1.522 178.177 176.519 0.227 0.000 1.253 23 W CA -0.258 57.182 57.345 0.160 0.000 1.262 23 W CB -0.041 29.438 29.460 0.032 0.000 1.122 23 W HN 0.331 nan 8.180 nan 0.000 0.607 24 N N 0.516 119.401 118.700 0.308 0.000 2.398 24 N HA -0.064 4.676 4.740 0.000 0.000 0.188 24 N C 0.148 175.740 175.510 0.137 0.000 1.122 24 N CA 0.399 53.573 53.050 0.206 0.000 0.866 24 N CB -0.437 38.127 38.487 0.128 0.000 0.970 24 N HN 0.058 nan 8.380 nan 0.000 0.462 25 N N 0.771 119.536 118.700 0.108 0.000 2.483 25 N HA 0.012 4.752 4.740 0.000 0.000 0.264 25 N C 1.199 176.636 175.510 -0.121 0.000 1.197 25 N CA 0.185 53.170 53.050 -0.108 0.000 0.927 25 N CB 0.938 39.201 38.487 -0.374 0.000 1.065 25 N HN 0.124 nan 8.380 nan 0.000 0.461 26 G N 3.477 112.220 108.800 -0.095 0.000 2.744 26 G HA2 -0.129 3.832 3.960 0.000 0.000 0.211 26 G HA3 -0.129 3.832 3.960 0.000 0.000 0.211 26 G C 1.465 176.300 174.900 -0.108 0.000 1.143 26 G CA -0.073 45.000 45.100 -0.045 0.000 0.788 26 G HN 0.744 nan 8.290 nan 0.000 0.534 27 I N -0.182 120.219 120.570 -0.282 0.000 2.567 27 I HA -0.106 4.065 4.170 0.000 0.000 0.257 27 I C 1.645 177.646 176.117 -0.195 0.000 1.184 27 I CA 0.744 61.877 61.300 -0.279 0.000 1.451 27 I CB 0.030 37.827 38.000 -0.340 0.000 1.089 27 I HN 0.153 nan 8.210 nan 0.000 0.441 28 F N -0.375 119.606 119.950 0.053 0.000 2.604 28 F HA -0.112 4.415 4.527 0.000 0.000 0.298 28 F C 1.875 177.713 175.800 0.063 0.000 1.131 28 F CA 0.480 58.519 58.000 0.065 0.000 1.457 28 F CB -0.752 38.302 39.000 0.089 0.000 1.095 28 F HN 0.118 nan 8.300 nan 0.000 0.574 29 L N -0.399 120.932 121.223 0.180 0.000 2.313 29 L HA 0.050 4.390 4.340 0.000 0.000 0.214 29 L C 1.153 178.080 176.870 0.095 0.000 1.119 29 L CA 1.028 55.946 54.840 0.130 0.000 0.809 29 L CB -0.525 41.589 42.059 0.092 0.000 0.933 29 L HN -0.078 nan 8.230 nan 0.000 0.449 30 Q N 0.547 120.390 119.800 0.072 0.000 2.256 30 Q HA 0.469 4.809 4.340 0.000 0.000 0.232 30 Q C 0.093 176.130 176.000 0.061 0.000 0.965 30 Q CA 0.110 55.940 55.803 0.046 0.000 0.908 30 Q CB 0.824 29.565 28.738 0.005 0.000 1.209 30 Q HN 0.284 nan 8.270 nan 0.000 0.489 31 A N 2.733 125.580 122.820 0.045 0.000 2.425 31 A HA 0.271 4.592 4.320 0.000 0.000 0.242 31 A C -1.696 175.910 177.584 0.037 0.000 1.077 31 A CA -0.910 51.154 52.037 0.045 0.000 0.781 31 A CB -0.411 18.608 19.000 0.033 0.000 1.020 31 A HN 0.505 nan 8.150 nan 0.000 0.494 32 P HA 0.331 nan 4.420 nan 0.000 0.225 32 P C 0.414 177.721 177.300 0.012 0.000 1.768 32 P CA 1.110 64.234 63.100 0.040 0.000 0.943 32 P CB -0.466 31.266 31.700 0.053 0.000 1.936 33 G N 0.300 109.097 108.800 -0.004 0.000 2.270 33 G HA2 -0.085 3.875 3.960 0.000 0.000 0.268 33 G HA3 -0.085 3.875 3.960 0.000 0.000 0.268 33 G C -1.352 173.538 174.900 -0.016 0.000 1.312 33 G CA -0.952 44.137 45.100 -0.018 0.000 1.050 33 G HN 0.368 nan 8.290 nan 0.000 0.474 34 K N 0.084 120.475 120.400 -0.016 0.000 2.448 34 K HA 0.366 4.686 4.320 0.000 0.000 0.278 34 K C 0.184 176.784 176.600 -0.001 0.000 1.009 34 K CA -0.525 55.755 56.287 -0.012 0.000 0.995 34 K CB 0.584 33.076 32.500 -0.013 0.000 0.917 34 K HN 0.646 nan 8.250 nan 0.000 0.481 35 L N 4.303 125.528 121.223 0.003 0.000 2.410 35 L HA 0.048 4.389 4.340 0.000 0.000 0.273 35 L C -0.805 176.076 176.870 0.018 0.000 1.144 35 L CA 0.931 55.781 54.840 0.016 0.000 0.863 35 L CB 0.603 42.674 42.059 0.020 0.000 1.140 35 L HN 0.631 nan 8.230 nan 0.000 0.463 36 Q N 6.279 126.094 119.800 0.025 0.000 3.090 36 Q HA 0.270 4.611 4.340 0.000 0.000 0.241 36 Q C -1.935 174.086 176.000 0.036 0.000 0.958 36 Q CA -1.466 54.352 55.803 0.024 0.000 0.715 36 Q CB 1.246 29.994 28.738 0.016 0.000 1.298 36 Q HN 0.506 nan 8.270 nan 0.000 0.468 37 P HA -0.255 nan 4.420 nan 0.000 0.215 37 P C 0.936 178.268 177.300 0.054 0.000 1.163 37 P CA 1.377 64.516 63.100 0.066 0.000 0.894 37 P CB 0.313 32.067 31.700 0.089 0.000 0.791 38 L N -1.087 120.162 121.223 0.044 0.000 2.141 38 L HA -0.137 4.204 4.340 0.000 0.000 0.209 38 L C 2.430 179.315 176.870 0.026 0.000 1.094 38 L CA 1.266 56.126 54.840 0.032 0.000 0.763 38 L CB -0.791 41.284 42.059 0.026 0.000 0.908 38 L HN -0.029 nan 8.230 nan 0.000 0.437 39 E N 0.334 120.548 120.200 0.024 0.000 2.072 39 E HA -0.124 4.226 4.350 0.000 0.000 0.190 39 E C 2.326 178.939 176.600 0.022 0.000 0.982 39 E CA 1.270 57.682 56.400 0.019 0.000 0.803 39 E CB -0.189 29.519 29.700 0.014 0.000 0.755 39 E HN 0.420 nan 8.360 nan 0.000 0.453 40 A N 1.289 124.126 122.820 0.028 0.000 1.933 40 A HA -0.140 4.181 4.320 0.000 0.000 0.218 40 A C 2.244 179.848 177.584 0.033 0.000 1.175 40 A CA 1.113 53.169 52.037 0.031 0.000 0.628 40 A CB -0.591 18.433 19.000 0.041 0.000 0.814 40 A HN 0.238 nan 8.150 nan 0.000 0.444 41 L N -0.106 121.138 121.223 0.035 0.000 2.127 41 L HA -0.157 4.183 4.340 0.000 0.000 0.211 41 L C 2.154 179.044 176.870 0.033 0.000 1.089 41 L CA 2.110 56.969 54.840 0.032 0.000 0.757 41 L CB -0.398 41.676 42.059 0.026 0.000 0.899 41 L HN 0.353 nan 8.230 nan 0.000 0.434 42 K N -0.787 119.632 120.400 0.031 0.000 2.097 42 K HA -0.076 4.244 4.320 0.000 0.000 0.205 42 K C 2.092 178.713 176.600 0.034 0.000 1.050 42 K CA 1.218 57.526 56.287 0.035 0.000 0.938 42 K CB -0.346 32.171 32.500 0.029 0.000 0.718 42 K HN 0.463 nan 8.250 nan 0.000 0.442 43 A N 1.482 124.319 122.820 0.028 0.000 1.898 43 A HA -0.125 4.195 4.320 0.000 0.000 0.216 43 A C 2.032 179.633 177.584 0.028 0.000 1.181 43 A CA 1.086 53.138 52.037 0.024 0.000 0.620 43 A CB -0.367 18.644 19.000 0.018 0.000 0.819 43 A HN 0.073 nan 8.150 nan 0.000 0.442 44 I N 0.673 121.261 120.570 0.030 0.000 2.226 44 I HA -0.206 3.964 4.170 0.000 0.000 0.245 44 I C 2.121 178.257 176.117 0.033 0.000 1.100 44 I CA 1.934 63.250 61.300 0.028 0.000 1.374 44 I CB -1.494 36.522 38.000 0.027 0.000 1.057 44 I HN 0.363 nan 8.210 nan 0.000 0.413 45 D N 1.123 121.553 120.400 0.049 0.000 2.123 45 D HA -0.202 4.439 4.640 0.000 0.000 0.196 45 D C 2.071 178.387 176.300 0.027 0.000 0.992 45 D CA 1.337 55.383 54.000 0.077 0.000 0.833 45 D CB 0.164 41.035 40.800 0.118 0.000 0.954 45 D HN 0.037 nan 8.370 nan 0.000 0.455 46 K N -0.190 120.220 120.400 0.018 0.000 2.097 46 K HA -0.072 4.248 4.320 0.000 0.000 0.206 46 K C 2.287 178.882 176.600 -0.009 0.000 1.049 46 K CA 0.774 57.059 56.287 -0.004 0.000 0.933 46 K CB -0.491 32.020 32.500 0.017 0.000 0.717 46 K HN 0.379 nan 8.250 nan 0.000 0.442 47 M N 0.091 119.695 119.600 0.007 0.000 2.175 47 M HA -0.082 4.398 4.480 0.000 0.000 0.264 47 M C 2.214 178.510 176.300 -0.006 0.000 1.063 47 M CA 1.323 56.627 55.300 0.007 0.000 1.119 47 M CB -0.336 32.272 32.600 0.014 0.000 1.377 47 M HN -0.003 nan 8.290 nan 0.000 0.415 48 I N -0.574 119.992 120.570 -0.007 0.000 2.226 48 I HA -0.261 3.909 4.170 0.000 0.000 0.245 48 I C 2.324 178.419 176.117 -0.038 0.000 1.100 48 I CA 1.045 62.342 61.300 -0.006 0.000 1.374 48 I CB -0.378 37.645 38.000 0.038 0.000 1.057 48 I HN 0.056 nan 8.210 nan 0.000 0.413 49 V N 0.549 120.400 119.914 -0.105 0.000 2.287 49 V HA -0.366 3.754 4.120 0.000 0.000 0.248 49 V C 2.437 178.481 176.094 -0.083 0.000 1.053 49 V CA 2.339 64.533 62.300 -0.177 0.000 1.027 49 V CB -0.480 31.181 31.823 -0.270 0.000 0.646 49 V HN 0.482 nan 8.190 nan 0.000 0.447 50 M N 0.214 119.785 119.600 -0.049 0.000 2.117 50 M HA -0.095 4.385 4.480 0.000 0.000 0.262 50 M C 2.028 178.322 176.300 -0.010 0.000 1.065 50 M CA 2.302 57.590 55.300 -0.020 0.000 1.114 50 M CB -0.583 32.017 32.600 0.000 0.000 1.361 50 M HN 0.377 nan 8.290 nan 0.000 0.408 51 G N -0.446 108.348 108.800 -0.009 0.000 2.418 51 G HA2 -0.165 3.796 3.960 0.000 0.000 0.217 51 G HA3 -0.165 3.796 3.960 0.000 0.000 0.217 51 G C 1.481 176.381 174.900 0.000 0.000 1.158 51 G CA 0.859 45.957 45.100 -0.002 0.000 0.771 51 G HN 0.633 nan 8.290 nan 0.000 0.545 52 A N 0.796 123.614 122.820 -0.003 0.000 2.015 52 A HA 0.377 4.697 4.320 0.000 0.000 0.219 52 A C 2.636 180.221 177.584 0.001 0.000 1.163 52 A CA 1.996 54.037 52.037 0.006 0.000 0.646 52 A CB -0.409 18.597 19.000 0.010 0.000 0.806 52 A HN 0.718 nan 8.150 nan 0.000 0.448 53 A N -0.567 122.249 122.820 -0.008 0.000 2.081 53 A HA 0.582 4.902 4.320 0.000 0.000 0.214 53 A C 1.457 179.041 177.584 -0.000 0.000 1.158 53 A CA 0.764 52.797 52.037 -0.006 0.000 0.724 53 A CB -0.694 18.298 19.000 -0.013 0.000 0.826 53 A HN 0.909 nan 8.150 nan 0.000 0.463 54 A N 0.400 123.222 122.820 0.003 0.000 2.406 54 A HA 0.341 4.661 4.320 0.000 0.000 0.243 54 A C 0.079 177.667 177.584 0.008 0.000 1.082 54 A CA -0.178 51.863 52.037 0.007 0.000 0.786 54 A CB 0.019 19.025 19.000 0.011 0.000 1.029 54 A HN 0.353 nan 8.150 nan 0.000 0.495 55 D N 1.505 121.910 120.400 0.008 0.000 2.382 55 D HA 0.123 4.763 4.640 0.000 0.000 0.259 55 D C -1.568 174.739 176.300 0.011 0.000 1.224 55 D CA -1.319 52.686 54.000 0.008 0.000 0.894 55 D CB 0.967 41.771 40.800 0.007 0.000 1.127 55 D HN 0.103 nan 8.370 nan 0.000 0.487 56 P HA -0.145 nan 4.420 nan 0.000 0.216 56 P C 1.092 178.401 177.300 0.014 0.000 1.150 56 P CA 1.375 64.483 63.100 0.013 0.000 0.843 56 P CB 0.305 32.013 31.700 0.013 0.000 0.787 57 K N -0.829 119.579 120.400 0.013 0.000 2.148 57 K HA -0.044 4.276 4.320 0.000 0.000 0.204 57 K C 2.004 178.614 176.600 0.017 0.000 1.050 57 K CA 1.009 57.304 56.287 0.014 0.000 0.942 57 K CB -0.516 31.991 32.500 0.011 0.000 0.724 57 K HN 0.191 nan 8.250 nan 0.000 0.446 58 L N 0.672 121.905 121.223 0.017 0.000 2.109 58 L HA -0.122 4.219 4.340 0.000 0.000 0.207 58 L C 2.268 179.156 176.870 0.030 0.000 1.086 58 L CA 0.737 55.590 54.840 0.022 0.000 0.760 58 L CB -0.323 41.747 42.059 0.019 0.000 0.910 58 L HN 0.178 nan 8.230 nan 0.000 0.437 59 L N 0.100 121.339 121.223 0.026 0.000 2.017 59 L HA -0.251 4.089 4.340 0.000 0.000 0.208 59 L C 2.748 179.638 176.870 0.033 0.000 1.073 59 L CA 1.438 56.296 54.840 0.029 0.000 0.745 59 L CB -0.436 41.635 42.059 0.020 0.000 0.894 59 L HN 0.273 nan 8.230 nan 0.000 0.432 60 K N 0.274 120.690 120.400 0.027 0.000 2.032 60 K HA -0.229 4.092 4.320 0.000 0.000 0.209 60 K C 2.093 178.716 176.600 0.039 0.000 1.048 60 K CA 1.552 57.855 56.287 0.028 0.000 0.927 60 K CB -0.118 32.394 32.500 0.020 0.000 0.712 60 K HN 0.278 nan 8.250 nan 0.000 0.441 61 A N 0.935 123.777 122.820 0.037 0.000 1.902 61 A HA -0.114 4.206 4.320 0.000 0.000 0.217 61 A C 2.319 179.937 177.584 0.058 0.000 1.181 61 A CA 1.939 54.000 52.037 0.040 0.000 0.623 61 A CB -0.801 18.216 19.000 0.029 0.000 0.818 61 A HN 0.513 nan 8.150 nan 0.000 0.443 62 A N -0.289 122.575 122.820 0.073 0.000 1.930 62 A HA 0.214 4.535 4.320 0.000 0.000 0.217 62 A C 2.477 180.197 177.584 0.228 0.000 1.175 62 A CA 1.905 54.019 52.037 0.127 0.000 0.627 62 A CB -0.909 18.170 19.000 0.131 0.000 0.815 62 A HN 1.001 nan 8.150 nan 0.000 0.443 63 A N 0.118 123.023 122.820 0.142 0.000 1.877 63 A HA -0.177 4.143 4.320 0.000 0.000 0.216 63 A C 1.892 179.572 177.584 0.161 0.000 1.186 63 A CA 1.609 53.724 52.037 0.130 0.000 0.620 63 A CB -0.591 18.440 19.000 0.051 0.000 0.822 63 A HN 0.625 nan 8.150 nan 0.000 0.443 64 E N -0.139 120.132 120.200 0.117 0.000 2.118 64 E HA -0.157 4.193 4.350 0.000 0.000 0.195 64 E C 2.249 178.927 176.600 0.131 0.000 0.992 64 E CA 0.989 57.466 56.400 0.129 0.000 0.804 64 E CB -0.323 29.427 29.700 0.084 0.000 0.741 64 E HN 0.628 nan 8.360 nan 0.000 0.458 65 A N 0.926 123.794 122.820 0.079 0.000 1.933 65 A HA -0.206 4.115 4.320 0.000 0.000 0.218 65 A C 1.635 179.185 177.584 -0.057 0.000 1.175 65 A CA 1.635 53.663 52.037 -0.016 0.000 0.628 65 A CB -0.634 18.314 19.000 -0.086 0.000 0.814 65 A HN 0.243 nan 8.150 nan 0.000 0.444 66 H N -2.406 116.675 119.070 0.019 0.000 2.395 66 H HA -0.057 4.499 4.556 0.000 0.000 0.299 66 H C 2.043 177.395 175.328 0.040 0.000 1.070 66 H CA 1.630 57.684 56.048 0.010 0.000 1.356 66 H CB -0.231 29.537 29.762 0.009 0.000 1.401 66 H HN 0.773 nan 8.280 nan 0.000 0.524 67 H N 1.099 120.234 119.070 0.107 0.000 2.352 67 H HA -0.114 4.443 4.556 0.000 0.000 0.299 67 H C 2.233 177.579 175.328 0.031 0.000 1.097 67 H CA 2.012 58.095 56.048 0.058 0.000 1.311 67 H CB 0.102 29.891 29.762 0.046 0.000 1.377 67 H HN 0.207 nan 8.280 nan 0.000 0.504 68 K N -0.257 120.066 120.400 -0.128 0.000 2.057 68 K HA -0.089 4.231 4.320 0.000 0.000 0.207 68 K C 2.329 178.842 176.600 -0.144 0.000 1.049 68 K CA 1.080 57.255 56.287 -0.187 0.000 0.931 68 K CB -0.316 32.140 32.500 -0.074 0.000 0.714 68 K HN 0.358 nan 8.250 nan 0.000 0.440 69 A N 1.177 123.941 122.820 -0.094 0.000 1.933 69 A HA -0.134 4.186 4.320 0.000 0.000 0.218 69 A C 2.040 179.585 177.584 -0.064 0.000 1.175 69 A CA 1.374 53.365 52.037 -0.077 0.000 0.628 69 A CB -0.554 18.389 19.000 -0.094 0.000 0.814 69 A HN 0.362 nan 8.150 nan 0.000 0.444 70 I N -0.270 120.265 120.570 -0.057 0.000 2.361 70 I HA -0.203 3.967 4.170 0.000 0.000 0.251 70 I C 2.514 178.594 176.117 -0.061 0.000 1.133 70 I CA 1.046 62.323 61.300 -0.038 0.000 1.413 70 I CB -0.348 37.655 38.000 0.004 0.000 1.073 70 I HN 0.407 nan 8.210 nan 0.000 0.424 71 G N -0.230 108.501 108.800 -0.115 0.000 2.534 71 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 71 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 71 G C 1.480 176.344 174.900 -0.059 0.000 1.128 71 G CA 0.898 45.937 45.100 -0.101 0.000 0.784 71 G HN 0.517 nan 8.290 nan 0.000 0.542 72 S N -0.148 115.521 115.700 -0.051 0.000 2.568 72 S HA 0.362 4.832 4.470 0.000 0.000 0.232 72 S C 0.642 175.234 174.600 -0.014 0.000 0.975 72 S CA -0.688 57.494 58.200 -0.029 0.000 0.949 72 S CB 0.173 63.356 63.200 -0.028 0.000 0.829 72 S HN -0.027 nan 8.310 nan 0.000 0.479 73 I N 4.272 124.831 120.570 -0.018 0.000 2.775 73 I HA 0.235 4.406 4.170 0.000 0.000 0.290 73 I C 0.840 176.959 176.117 0.004 0.000 1.203 73 I CA 0.659 61.952 61.300 -0.011 0.000 1.433 73 I CB -0.282 37.712 38.000 -0.010 0.000 1.354 73 I HN 0.610 nan 8.210 nan 0.000 0.579 74 S N 3.489 119.196 115.700 0.012 0.000 2.588 74 S HA 0.858 5.328 4.470 0.000 0.000 0.269 74 S C -0.380 174.232 174.600 0.021 0.000 1.157 74 S CA -0.076 58.134 58.200 0.016 0.000 0.824 74 S CB 1.805 65.014 63.200 0.016 0.000 1.126 74 S HN 1.652 nan 8.310 nan 0.000 0.464 75 G N 1.542 110.352 108.800 0.018 0.000 2.756 75 G HA2 -0.005 3.956 3.960 0.000 0.000 0.678 75 G HA3 -0.005 3.956 3.960 0.000 0.000 0.678 75 G C -1.739 173.175 174.900 0.023 0.000 1.349 75 G CA -0.195 44.914 45.100 0.015 0.000 0.847 75 G HN 0.852 nan 8.290 nan 0.000 0.548 76 P HA 0.026 nan 4.420 nan 0.000 0.229 76 P C 0.973 178.296 177.300 0.038 0.000 1.160 76 P CA 0.845 63.957 63.100 0.021 0.000 0.777 76 P CB 0.120 31.824 31.700 0.005 0.000 0.814 77 N N -0.192 118.537 118.700 0.049 0.000 2.336 77 N HA 0.099 4.839 4.740 0.000 0.000 0.189 77 N C 1.190 176.831 175.510 0.219 0.000 1.113 77 N CA 0.951 54.058 53.050 0.095 0.000 0.858 77 N CB -0.347 38.171 38.487 0.052 0.000 0.970 77 N HN 0.158 nan 8.380 nan 0.000 0.471 78 G N 0.678 109.565 108.800 0.145 0.000 2.246 78 G HA2 -0.235 3.725 3.960 0.000 0.000 0.273 78 G HA3 -0.235 3.725 3.960 0.000 0.000 0.273 78 G C -0.140 174.792 174.900 0.053 0.000 1.055 78 G CA 0.465 45.640 45.100 0.124 0.000 0.851 78 G HN 0.293 nan 8.290 nan 0.000 0.500 79 V N 0.158 120.094 119.914 0.037 0.000 2.509 79 V HA 0.761 4.881 4.120 0.000 0.000 0.284 79 V C 1.155 177.215 176.094 -0.057 0.000 1.047 79 V CA 0.541 62.785 62.300 -0.094 0.000 0.952 79 V CB 1.622 33.406 31.823 -0.065 0.000 0.988 79 V HN 0.583 nan 8.190 nan 0.000 0.469 80 T N 4.110 118.620 114.554 -0.073 0.000 2.788 80 T HA 0.305 4.655 4.350 0.000 0.000 0.287 80 T C 0.512 175.285 174.700 0.122 0.000 1.007 80 T CA 0.214 62.323 62.100 0.015 0.000 1.005 80 T CB 0.662 69.534 68.868 0.006 0.000 1.012 80 T HN 1.229 nan 8.240 nan 0.000 0.530 81 S N 1.967 117.706 115.700 0.064 0.000 2.584 81 S HA 0.182 4.652 4.470 0.000 0.000 0.270 81 S C 1.274 175.809 174.600 -0.108 0.000 1.346 81 S CA -0.527 57.685 58.200 0.020 0.000 1.018 81 S CB 0.770 63.954 63.200 -0.026 0.000 0.899 81 S HN 0.777 nan 8.310 nan 0.000 0.542 82 R N 1.942 122.167 120.500 -0.459 0.000 2.091 82 R HA -0.081 4.259 4.340 0.000 0.000 0.238 82 R C 2.313 178.450 176.300 -0.272 0.000 1.136 82 R CA 2.245 57.841 56.100 -0.840 0.000 0.959 82 R CB -1.504 28.270 30.300 -0.877 0.000 0.856 82 R HN 0.858 nan 8.270 nan 0.000 0.437 83 A N 0.487 123.209 122.820 -0.163 0.000 1.902 83 A HA -0.156 4.164 4.320 0.000 0.000 0.217 83 A C 1.782 179.336 177.584 -0.050 0.000 1.181 83 A CA 1.903 53.890 52.037 -0.084 0.000 0.623 83 A CB -0.595 18.364 19.000 -0.067 0.000 0.818 83 A HN 0.453 nan 8.150 nan 0.000 0.443 84 D N -1.488 118.891 120.400 -0.035 0.000 2.183 84 D HA -0.136 4.504 4.640 0.000 0.000 0.203 84 D C 1.696 177.994 176.300 -0.002 0.000 0.969 84 D CA 0.654 54.635 54.000 -0.031 0.000 0.842 84 D CB -0.390 40.391 40.800 -0.031 0.000 0.957 84 D HN 0.768 nan 8.370 nan 0.000 0.484 85 W N 2.146 123.365 121.300 -0.136 0.000 2.355 85 W HA -0.189 4.471 4.660 0.000 0.000 0.309 85 W C 1.061 177.514 176.519 -0.111 0.000 1.206 85 W CA 1.145 58.433 57.345 -0.096 0.000 1.284 85 W CB 0.071 29.537 29.460 0.010 0.000 1.145 85 W HN -0.095 nan 8.180 nan 0.000 0.502 86 D N 0.011 120.400 120.400 -0.019 0.000 2.117 86 D HA -0.204 4.437 4.640 0.000 0.000 0.198 86 D C 1.715 177.925 176.300 -0.149 0.000 0.982 86 D CA 1.477 55.408 54.000 -0.114 0.000 0.828 86 D CB -0.915 39.865 40.800 -0.034 0.000 0.967 86 D HN 0.136 nan 8.370 nan 0.000 0.464 87 N N 0.249 118.880 118.700 -0.115 0.000 2.104 87 N HA -0.127 4.613 4.740 0.000 0.000 0.190 87 N C 1.676 177.087 175.510 -0.165 0.000 1.024 87 N CA 0.688 53.673 53.050 -0.109 0.000 0.853 87 N CB -0.145 38.290 38.487 -0.086 0.000 1.008 87 N HN -0.029 nan 8.380 nan 0.000 0.424 88 V N 0.974 120.730 119.914 -0.262 0.000 2.307 88 V HA -0.166 3.954 4.120 0.000 0.000 0.245 88 V C 1.975 177.878 176.094 -0.319 0.000 1.045 88 V CA 1.489 63.561 62.300 -0.380 0.000 1.024 88 V CB -0.623 30.866 31.823 -0.557 0.000 0.651 88 V HN 0.399 nan 8.190 nan 0.000 0.449 89 N N 0.543 118.996 118.700 -0.412 0.000 2.166 89 N HA -0.129 4.611 4.740 0.000 0.000 0.186 89 N C 1.863 177.289 175.510 -0.140 0.000 1.019 89 N CA 1.670 54.481 53.050 -0.399 0.000 0.856 89 N CB -0.452 37.633 38.487 -0.669 0.000 0.993 89 N HN 0.499 nan 8.380 nan 0.000 0.426 90 A N 1.072 123.844 122.820 -0.079 0.000 1.873 90 A HA 0.043 4.363 4.320 0.000 0.000 0.215 90 A C 2.395 180.020 177.584 0.068 0.000 1.186 90 A CA 1.944 54.026 52.037 0.075 0.000 0.616 90 A CB -0.927 18.092 19.000 0.032 0.000 0.823 90 A HN 0.304 nan 8.150 nan 0.000 0.442 91 A N -0.346 122.476 122.820 0.004 0.000 1.908 91 A HA -0.074 4.247 4.320 0.000 0.000 0.218 91 A C 2.184 179.799 177.584 0.052 0.000 1.181 91 A CA 1.584 53.633 52.037 0.019 0.000 0.627 91 A CB -0.607 18.390 19.000 -0.004 0.000 0.818 91 A HN 0.479 nan 8.150 nan 0.000 0.445 92 L N -0.944 120.311 121.223 0.054 0.000 2.093 92 L HA -0.084 4.256 4.340 0.000 0.000 0.208 92 L C 2.836 179.787 176.870 0.134 0.000 1.085 92 L CA 0.912 55.808 54.840 0.094 0.000 0.755 92 L CB -0.797 41.313 42.059 0.085 0.000 0.904 92 L HN 0.501 nan 8.230 nan 0.000 0.435 93 G N -0.000 108.928 108.800 0.213 0.000 2.440 93 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 93 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 93 G C 1.725 176.661 174.900 0.060 0.000 1.154 93 G CA 0.466 45.696 45.100 0.216 0.000 0.767 93 G HN 0.288 nan 8.290 nan 0.000 0.552 94 R N -0.265 120.269 120.500 0.057 0.000 2.096 94 R HA -0.009 4.331 4.340 0.000 0.000 0.235 94 R C 2.638 178.950 176.300 0.020 0.000 1.127 94 R CA 1.057 57.169 56.100 0.020 0.000 0.968 94 R CB -0.549 29.764 30.300 0.022 0.000 0.861 94 R HN 0.307 nan 8.270 nan 0.000 0.440 95 V N 1.583 121.520 119.914 0.038 0.000 2.295 95 V HA -0.237 3.883 4.120 0.000 0.000 0.246 95 V C 2.341 178.452 176.094 0.030 0.000 1.049 95 V CA 1.486 63.807 62.300 0.035 0.000 1.024 95 V CB -0.372 31.480 31.823 0.048 0.000 0.648 95 V HN 0.258 nan 8.190 nan 0.000 0.447 96 I N 0.728 121.323 120.570 0.041 0.000 2.208 96 I HA -0.229 3.941 4.170 0.000 0.000 0.245 96 I C 2.632 178.750 176.117 0.001 0.000 1.097 96 I CA 2.021 63.341 61.300 0.033 0.000 1.363 96 I CB -1.482 36.551 38.000 0.054 0.000 1.051 96 I HN 0.340 nan 8.210 nan 0.000 0.413 97 A N 0.758 123.567 122.820 -0.018 0.000 2.121 97 A HA -0.124 4.196 4.320 0.000 0.000 0.218 97 A C 2.296 179.866 177.584 -0.023 0.000 1.154 97 A CA 1.526 53.541 52.037 -0.037 0.000 0.679 97 A CB -0.581 18.384 19.000 -0.058 0.000 0.795 97 A HN 0.559 nan 8.150 nan 0.000 0.458 98 S N -1.509 114.186 115.700 -0.010 0.000 2.593 98 S HA 0.323 4.793 4.470 0.000 0.000 0.217 98 S C 0.226 174.823 174.600 -0.005 0.000 0.966 98 S CA 0.063 58.259 58.200 -0.006 0.000 0.914 98 S CB -0.259 62.941 63.200 0.000 0.000 0.776 98 S HN 0.102 nan 8.310 nan 0.000 0.523 99 V N 3.460 123.371 119.914 -0.004 0.000 2.735 99 V HA 0.523 4.643 4.120 0.000 0.000 0.310 99 V C -2.425 173.665 176.094 -0.007 0.000 1.061 99 V CA -2.312 59.986 62.300 -0.003 0.000 0.913 99 V CB 2.393 34.218 31.823 0.004 0.000 1.005 99 V HN 0.171 nan 8.190 nan 0.000 0.428 100 P HA 0.070 nan 4.420 nan 0.000 0.269 100 P C 0.610 177.906 177.300 -0.006 0.000 1.209 100 P CA 0.174 63.269 63.100 -0.009 0.000 0.776 100 P CB 0.977 32.672 31.700 -0.008 0.000 0.876 101 E N 2.860 123.054 120.200 -0.011 0.000 2.114 101 E HA -0.304 4.046 4.350 0.000 0.000 0.199 101 E C 1.605 178.207 176.600 0.003 0.000 1.008 101 E CA 1.799 58.193 56.400 -0.009 0.000 0.810 101 E CB -0.246 29.443 29.700 -0.019 0.000 0.739 101 E HN 0.473 nan 8.360 nan 0.000 0.456 102 N N 0.628 119.331 118.700 0.004 0.000 2.205 102 N HA -0.227 4.513 4.740 0.000 0.000 0.186 102 N C 1.878 177.400 175.510 0.020 0.000 1.015 102 N CA 1.674 54.732 53.050 0.013 0.000 0.862 102 N CB -0.527 37.966 38.487 0.010 0.000 0.986 102 N HN 0.335 nan 8.380 nan 0.000 0.429 103 M N 0.384 119.991 119.600 0.013 0.000 2.132 103 M HA -0.060 4.420 4.480 0.000 0.000 0.263 103 M C 2.178 178.497 176.300 0.032 0.000 1.065 103 M CA 1.127 56.435 55.300 0.013 0.000 1.122 103 M CB -0.089 32.512 32.600 0.001 0.000 1.365 103 M HN -0.027 nan 8.290 nan 0.000 0.411 104 V N 0.094 120.030 119.914 0.037 0.000 2.358 104 V HA -0.253 3.867 4.120 0.000 0.000 0.246 104 V C 2.488 178.638 176.094 0.092 0.000 1.047 104 V CA 1.337 63.673 62.300 0.060 0.000 1.035 104 V CB -0.595 31.256 31.823 0.048 0.000 0.658 104 V HN 0.469 nan 8.190 nan 0.000 0.452 105 M N -0.303 119.341 119.600 0.074 0.000 2.229 105 M HA -0.129 4.351 4.480 0.000 0.000 0.264 105 M C 1.927 178.319 176.300 0.153 0.000 1.063 105 M CA 1.431 56.796 55.300 0.109 0.000 1.114 105 M CB -1.275 31.362 32.600 0.061 0.000 1.387 105 M HN 0.342 nan 8.290 nan 0.000 0.420 106 D N 0.221 120.679 120.400 0.097 0.000 2.117 106 D HA -0.107 4.533 4.640 0.000 0.000 0.197 106 D C 2.228 178.582 176.300 0.089 0.000 0.987 106 D CA 0.999 55.047 54.000 0.080 0.000 0.829 106 D CB -0.150 40.678 40.800 0.045 0.000 0.961 106 D HN 0.121 nan 8.370 nan 0.000 0.460 107 V N 0.413 120.385 119.914 0.097 0.000 2.261 107 V HA -0.278 3.842 4.120 0.000 0.000 0.246 107 V C 2.177 178.340 176.094 0.116 0.000 1.047 107 V CA 1.588 63.943 62.300 0.091 0.000 1.015 107 V CB -0.735 31.143 31.823 0.091 0.000 0.642 107 V HN 0.205 nan 8.190 nan 0.000 0.446 108 Y N 1.499 121.826 120.300 0.045 0.000 2.114 108 Y HA -0.310 4.240 4.550 0.000 0.000 0.282 108 Y C 2.400 178.327 175.900 0.044 0.000 1.165 108 Y CA 2.278 60.410 58.100 0.052 0.000 1.148 108 Y CB -0.411 38.089 38.460 0.067 0.000 0.972 108 Y HN 0.333 nan 8.280 nan 0.000 0.504 109 D N -0.613 119.853 120.400 0.111 0.000 2.097 109 D HA -0.173 4.467 4.640 0.000 0.000 0.195 109 D C 2.477 178.750 176.300 -0.046 0.000 0.989 109 D CA 1.919 55.929 54.000 0.017 0.000 0.827 109 D CB -0.561 40.298 40.800 0.098 0.000 0.966 109 D HN 0.529 nan 8.370 nan 0.000 0.456 110 S N -0.010 115.684 115.700 -0.009 0.000 2.406 110 S HA -0.073 4.397 4.470 0.000 0.000 0.228 110 S C 2.228 176.806 174.600 -0.037 0.000 1.020 110 S CA 0.599 58.791 58.200 -0.012 0.000 0.965 110 S CB -0.530 62.677 63.200 0.013 0.000 0.798 110 S HN 0.074 nan 8.310 nan 0.000 0.488 111 V N 2.125 122.004 119.914 -0.060 0.000 2.453 111 V HA -0.099 4.021 4.120 0.000 0.000 0.247 111 V C 2.778 178.803 176.094 -0.116 0.000 1.048 111 V CA 1.869 64.129 62.300 -0.066 0.000 1.049 111 V CB -1.091 30.702 31.823 -0.050 0.000 0.672 111 V HN 0.525 nan 8.190 nan 0.000 0.457 112 S N -0.383 115.186 115.700 -0.217 0.000 2.383 112 S HA -0.224 4.246 4.470 0.000 0.000 0.229 112 S C 1.980 176.513 174.600 -0.112 0.000 1.030 112 S CA 1.387 59.452 58.200 -0.225 0.000 1.002 112 S CB -0.276 62.720 63.200 -0.340 0.000 0.829 112 S HN 0.575 nan 8.310 nan 0.000 0.467 113 K N 0.922 121.274 120.400 -0.080 0.000 2.147 113 K HA -0.053 4.268 4.320 0.000 0.000 0.205 113 K C 1.890 178.474 176.600 -0.028 0.000 1.049 113 K CA 1.342 57.604 56.287 -0.041 0.000 0.936 113 K CB -0.309 32.177 32.500 -0.023 0.000 0.722 113 K HN 0.599 nan 8.250 nan 0.000 0.446 114 I N -2.218 118.336 120.570 -0.028 0.000 3.860 114 I HA 0.076 4.246 4.170 0.000 0.000 0.319 114 I C -0.053 176.056 176.117 -0.013 0.000 1.279 114 I CA -0.114 61.179 61.300 -0.013 0.000 1.220 114 I CB 0.370 38.370 38.000 -0.001 0.000 1.027 114 I HN -0.270 nan 8.210 nan 0.000 0.428 115 T N 2.657 117.195 114.554 -0.026 0.000 2.771 115 T HA 0.111 4.461 4.350 0.000 0.000 0.291 115 T C -0.118 174.573 174.700 -0.016 0.000 0.954 115 T CA -0.202 61.888 62.100 -0.017 0.000 1.045 115 T CB 1.147 69.999 68.868 -0.027 0.000 0.917 115 T HN 0.195 nan 8.240 nan 0.000 0.484 116 D N 3.466 123.862 120.400 -0.007 0.000 2.424 116 D HA 0.048 4.688 4.640 0.000 0.000 0.244 116 D C -1.448 174.849 176.300 -0.004 0.000 1.134 116 D CA -1.799 52.196 54.000 -0.009 0.000 0.881 116 D CB 1.476 42.268 40.800 -0.013 0.000 1.191 116 D HN 0.141 nan 8.370 nan 0.000 0.445 117 P HA -0.132 nan 4.420 nan 0.000 0.218 117 P C 0.648 177.953 177.300 0.008 0.000 1.146 117 P CA 1.399 64.498 63.100 -0.001 0.000 0.813 117 P CB 0.245 31.944 31.700 -0.002 0.000 0.778 118 K N -1.217 119.190 120.400 0.011 0.000 2.459 118 K HA 0.034 4.355 4.320 0.000 0.000 0.193 118 K C 1.714 178.351 176.600 0.062 0.000 1.030 118 K CA 0.143 56.447 56.287 0.029 0.000 1.026 118 K CB -0.320 32.190 32.500 0.016 0.000 0.809 118 K HN -0.006 nan 8.250 nan 0.000 0.504 119 V N 1.883 121.830 119.914 0.054 0.000 2.255 119 V HA -0.204 3.917 4.120 0.000 0.000 0.247 119 V C -0.947 175.212 176.094 0.108 0.000 1.051 119 V CA 1.914 64.271 62.300 0.095 0.000 1.018 119 V CB -0.922 30.943 31.823 0.070 0.000 0.641 119 V HN 0.208 nan 8.190 nan 0.000 0.445 120 P HA -0.154 nan 4.420 nan 0.000 0.216 120 P C 1.643 178.961 177.300 0.029 0.000 1.150 120 P CA 1.971 65.089 63.100 0.030 0.000 0.837 120 P CB -0.155 31.536 31.700 -0.014 0.000 0.786 121 A N -1.421 121.423 122.820 0.041 0.000 1.898 121 A HA -0.230 4.090 4.320 0.000 0.000 0.216 121 A C 2.290 179.903 177.584 0.049 0.000 1.181 121 A CA 1.440 53.498 52.037 0.035 0.000 0.620 121 A CB -1.898 17.126 19.000 0.040 0.000 0.819 121 A HN 0.159 nan 8.150 nan 0.000 0.442 122 Y N -0.020 120.275 120.300 -0.009 0.000 2.145 122 Y HA -0.215 4.335 4.550 0.000 0.000 0.286 122 Y C 2.341 178.237 175.900 -0.008 0.000 1.145 122 Y CA 2.033 60.125 58.100 -0.014 0.000 1.148 122 Y CB -0.246 38.202 38.460 -0.021 0.000 0.981 122 Y HN 0.199 nan 8.280 nan 0.000 0.507 123 M N 0.399 119.957 119.600 -0.071 0.000 2.117 123 M HA -0.227 4.253 4.480 0.000 0.000 0.262 123 M C 2.259 178.495 176.300 -0.107 0.000 1.065 123 M CA 1.786 57.025 55.300 -0.102 0.000 1.114 123 M CB -1.035 31.604 32.600 0.065 0.000 1.361 123 M HN 0.274 nan 8.290 nan 0.000 0.408 124 K N 0.320 120.691 120.400 -0.048 0.000 2.148 124 K HA -0.118 4.202 4.320 0.000 0.000 0.204 124 K C 1.989 178.546 176.600 -0.072 0.000 1.050 124 K CA 1.624 57.898 56.287 -0.021 0.000 0.942 124 K CB 0.029 32.520 32.500 -0.016 0.000 0.724 124 K HN 0.363 nan 8.250 nan 0.000 0.446 125 S N 0.388 116.007 115.700 -0.135 0.000 2.474 125 S HA -0.081 4.390 4.470 0.000 0.000 0.235 125 S C 1.685 176.173 174.600 -0.186 0.000 0.997 125 S CA 0.714 58.826 58.200 -0.146 0.000 0.949 125 S CB -0.288 62.825 63.200 -0.146 0.000 0.766 125 S HN 0.337 nan 8.310 nan 0.000 0.517 126 L N 1.491 122.563 121.223 -0.252 0.000 2.567 126 L HA 0.304 4.644 4.340 0.000 0.000 0.225 126 L C 0.831 177.599 176.870 -0.170 0.000 1.119 126 L CA -0.180 54.517 54.840 -0.238 0.000 0.871 126 L CB -0.040 41.827 42.059 -0.320 0.000 1.036 126 L HN 0.390 nan 8.230 nan 0.000 0.459 127 V N -4.910 114.931 119.914 -0.121 0.000 3.182 127 V HA 0.434 4.554 4.120 0.000 0.000 0.311 127 V C -0.111 175.963 176.094 -0.033 0.000 1.221 127 V CA -1.146 61.101 62.300 -0.089 0.000 1.060 127 V CB 1.629 33.410 31.823 -0.070 0.000 1.164 127 V HN 0.017 nan 8.190 nan 0.000 0.466 128 N N 0.760 119.456 118.700 -0.007 0.000 2.401 128 N HA 0.205 4.945 4.740 0.000 0.000 0.255 128 N C 1.239 176.775 175.510 0.044 0.000 1.110 128 N CA 0.814 53.870 53.050 0.010 0.000 0.949 128 N CB 1.334 39.826 38.487 0.009 0.000 1.110 128 N HN 1.041 nan 8.380 nan 0.000 0.490 129 G N 3.467 112.281 108.800 0.024 0.000 2.505 129 G HA2 -0.316 3.644 3.960 0.000 0.000 0.220 129 G HA3 -0.316 3.644 3.960 0.000 0.000 0.220 129 G C 1.347 176.267 174.900 0.033 0.000 1.145 129 G CA 1.173 46.288 45.100 0.025 0.000 0.761 129 G HN 0.713 nan 8.290 nan 0.000 0.571 130 A N 0.834 123.673 122.820 0.032 0.000 1.902 130 A HA -0.042 4.278 4.320 0.000 0.000 0.217 130 A C 2.103 179.718 177.584 0.050 0.000 1.181 130 A CA 2.061 54.120 52.037 0.036 0.000 0.623 130 A CB -0.360 18.658 19.000 0.030 0.000 0.818 130 A HN 0.292 nan 8.150 nan 0.000 0.443 131 D N 0.068 120.509 120.400 0.068 0.000 2.178 131 D HA -0.018 4.622 4.640 0.000 0.000 0.202 131 D C 2.200 178.564 176.300 0.108 0.000 0.974 131 D CA 1.362 55.424 54.000 0.103 0.000 0.841 131 D CB -0.346 40.526 40.800 0.121 0.000 0.953 131 D HN 0.432 nan 8.370 nan 0.000 0.478 132 A N 1.103 123.978 122.820 0.091 0.000 1.873 132 A HA -0.187 4.134 4.320 0.000 0.000 0.215 132 A C 2.092 179.608 177.584 -0.113 0.000 1.186 132 A CA 1.356 53.325 52.037 -0.113 0.000 0.616 132 A CB -0.500 18.490 19.000 -0.016 0.000 0.823 132 A HN 0.168 nan 8.150 nan 0.000 0.442 133 E N -0.424 119.773 120.200 -0.004 0.000 2.077 133 E HA -0.223 4.127 4.350 0.000 0.000 0.193 133 E C 2.091 178.744 176.600 0.088 0.000 0.989 133 E CA 1.480 57.915 56.400 0.058 0.000 0.800 133 E CB -0.141 29.592 29.700 0.055 0.000 0.746 133 E HN 0.650 nan 8.360 nan 0.000 0.452 134 K N 0.667 121.104 120.400 0.060 0.000 2.057 134 K HA -0.152 4.168 4.320 0.000 0.000 0.207 134 K C 2.098 178.742 176.600 0.074 0.000 1.049 134 K CA 1.183 57.511 56.287 0.068 0.000 0.931 134 K CB -0.083 32.457 32.500 0.068 0.000 0.714 134 K HN 0.098 nan 8.250 nan 0.000 0.440 135 A N 0.229 123.073 122.820 0.041 0.000 1.898 135 A HA -0.190 4.130 4.320 0.000 0.000 0.216 135 A C 2.051 179.692 177.584 0.095 0.000 1.181 135 A CA 1.361 53.420 52.037 0.036 0.000 0.620 135 A CB -0.896 17.995 19.000 -0.182 0.000 0.819 135 A HN 0.560 nan 8.150 nan 0.000 0.442 136 Y N 0.875 121.138 120.300 -0.061 0.000 2.224 136 Y HA -0.177 4.373 4.550 0.000 0.000 0.289 136 Y C 2.175 178.158 175.900 0.139 0.000 1.146 136 Y CA 2.079 60.204 58.100 0.041 0.000 1.182 136 Y CB -0.405 38.047 38.460 -0.013 0.000 0.983 136 Y HN 0.494 nan 8.280 nan 0.000 0.524 137 E N -0.807 119.401 120.200 0.013 0.000 2.072 137 E HA -0.132 4.219 4.350 0.000 0.000 0.191 137 E C 2.438 179.016 176.600 -0.037 0.000 0.985 137 E CA 1.005 57.367 56.400 -0.064 0.000 0.801 137 E CB -0.565 29.143 29.700 0.013 0.000 0.750 137 E HN 0.608 nan 8.360 nan 0.000 0.452 138 G N 0.690 109.517 108.800 0.044 0.000 2.440 138 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 138 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 138 G C 1.359 176.314 174.900 0.092 0.000 1.154 138 G CA 0.600 45.746 45.100 0.076 0.000 0.767 138 G HN 0.253 nan 8.290 nan 0.000 0.552 139 F N 1.350 121.282 119.950 -0.031 0.000 2.102 139 F HA 0.017 4.544 4.527 0.000 0.000 0.298 139 F C 2.440 178.221 175.800 -0.033 0.000 1.105 139 F CA 1.150 59.148 58.000 -0.003 0.000 1.239 139 F CB -0.296 38.697 39.000 -0.012 0.000 0.991 139 F HN 0.051 nan 8.300 nan 0.000 0.474 140 L N -0.105 120.915 121.223 -0.339 0.000 2.079 140 L HA -0.220 4.121 4.340 0.000 0.000 0.210 140 L C 2.771 179.474 176.870 -0.279 0.000 1.081 140 L CA 1.203 55.804 54.840 -0.399 0.000 0.752 140 L CB -1.240 40.612 42.059 -0.346 0.000 0.896 140 L HN 0.279 nan 8.230 nan 0.000 0.433 141 A N -0.248 122.477 122.820 -0.158 0.000 1.872 141 A HA -0.236 4.084 4.320 0.000 0.000 0.214 141 A C 2.158 179.690 177.584 -0.086 0.000 1.187 141 A CA 1.220 53.200 52.037 -0.094 0.000 0.614 141 A CB -0.772 18.211 19.000 -0.028 0.000 0.826 141 A HN 0.371 nan 8.150 nan 0.000 0.442 142 F N 1.997 121.820 119.950 -0.213 0.000 2.095 142 F HA -0.265 4.262 4.527 0.000 0.000 0.298 142 F C 2.255 177.897 175.800 -0.263 0.000 1.104 142 F CA 2.406 60.288 58.000 -0.196 0.000 1.232 142 F CB -0.223 38.688 39.000 -0.149 0.000 0.987 142 F HN 0.312 nan 8.300 nan 0.000 0.475 143 K N -0.212 119.932 120.400 -0.427 0.000 2.280 143 K HA -0.167 4.153 4.320 0.000 0.000 0.202 143 K C 1.477 177.853 176.600 -0.374 0.000 1.047 143 K CA 1.952 57.943 56.287 -0.494 0.000 0.942 143 K CB -0.771 31.370 32.500 -0.598 0.000 0.739 143 K HN 0.218 nan 8.250 nan 0.000 0.457 144 D N 0.661 120.878 120.400 -0.305 0.000 2.123 144 D HA -0.079 4.561 4.640 0.000 0.000 0.200 144 D C 1.950 178.111 176.300 -0.231 0.000 0.976 144 D CA 1.175 55.042 54.000 -0.221 0.000 0.831 144 D CB -0.087 40.614 40.800 -0.165 0.000 0.974 144 D HN 0.107 nan 8.370 nan 0.000 0.469 145 V N 0.800 120.541 119.914 -0.288 0.000 2.343 145 V HA -0.191 3.929 4.120 0.000 0.000 0.247 145 V C 2.680 178.586 176.094 -0.314 0.000 1.051 145 V CA 0.962 63.096 62.300 -0.277 0.000 1.036 145 V CB -0.475 31.171 31.823 -0.296 0.000 0.654 145 V HN 0.043 nan 8.190 nan 0.000 0.451 146 V N 0.018 119.659 119.914 -0.455 0.000 2.295 146 V HA -0.315 3.805 4.120 0.000 0.000 0.246 146 V C 2.448 178.409 176.094 -0.221 0.000 1.049 146 V CA 2.439 64.517 62.300 -0.370 0.000 1.024 146 V CB -0.697 30.866 31.823 -0.434 0.000 0.648 146 V HN 0.555 nan 8.190 nan 0.000 0.447 147 K N 0.005 120.280 120.400 -0.208 0.000 2.103 147 K HA -0.238 4.082 4.320 0.000 0.000 0.207 147 K C 2.167 178.698 176.600 -0.115 0.000 1.048 147 K CA 1.338 57.539 56.287 -0.142 0.000 0.930 147 K CB -0.034 32.383 32.500 -0.137 0.000 0.716 147 K HN 0.258 nan 8.250 nan 0.000 0.444 148 K N 0.185 120.511 120.400 -0.124 0.000 2.209 148 K HA -0.033 4.287 4.320 0.000 0.000 0.204 148 K C 1.786 178.337 176.600 -0.082 0.000 1.048 148 K CA 1.149 57.379 56.287 -0.095 0.000 0.940 148 K CB -0.024 32.419 32.500 -0.095 0.000 0.729 148 K HN 0.083 nan 8.250 nan 0.000 0.451 149 S N 0.565 116.209 115.700 -0.095 0.000 2.556 149 S HA 0.019 4.489 4.470 0.000 0.000 0.216 149 S C 0.695 175.256 174.600 -0.064 0.000 0.970 149 S CA -0.310 57.844 58.200 -0.076 0.000 0.912 149 S CB 0.304 63.454 63.200 -0.083 0.000 0.790 149 S HN 0.324 nan 8.310 nan 0.000 0.504 150 Q N 2.792 122.551 119.800 -0.069 0.000 2.337 150 Q HA 0.245 4.585 4.340 0.000 0.000 0.270 150 Q C 0.242 176.219 176.000 -0.039 0.000 1.002 150 Q CA -0.415 55.356 55.803 -0.053 0.000 0.888 150 Q CB 0.684 29.388 28.738 -0.058 0.000 1.222 150 Q HN 0.328 nan 8.270 nan 0.000 0.400 151 V N 1.646 121.543 119.914 -0.030 0.000 3.237 151 V HA 0.145 4.266 4.120 0.000 0.000 0.305 151 V C 0.815 176.896 176.094 -0.021 0.000 1.096 151 V CA 0.649 62.935 62.300 -0.023 0.000 1.130 151 V CB 1.066 32.879 31.823 -0.017 0.000 1.048 151 V HN 1.044 nan 8.190 nan 0.000 0.484 152 T N -1.615 112.929 114.554 -0.017 0.000 3.001 152 T HA 0.311 4.662 4.350 0.000 0.000 0.251 152 T C 0.605 175.298 174.700 -0.011 0.000 1.040 152 T CA 0.459 62.550 62.100 -0.015 0.000 0.985 152 T CB -0.296 68.563 68.868 -0.015 0.000 1.011 152 T HN 1.290 nan 8.240 nan 0.000 0.509 153 S N 0.488 116.183 115.700 -0.010 0.000 2.549 153 S HA 0.830 5.300 4.470 0.000 0.000 0.280 153 S C -0.500 174.096 174.600 -0.006 0.000 1.109 153 S CA -1.011 57.185 58.200 -0.007 0.000 0.905 153 S CB 1.722 64.919 63.200 -0.005 0.000 1.081 153 S HN 0.544 nan 8.310 nan 0.000 0.477 154 A N 1.454 124.271 122.820 -0.005 0.000 2.340 154 A HA 0.783 5.103 4.320 0.000 0.000 0.268 154 A C 0.719 178.301 177.584 -0.003 0.000 1.100 154 A CA -0.231 51.803 52.037 -0.005 0.000 0.803 154 A CB -0.210 18.786 19.000 -0.007 0.000 1.043 154 A HN 1.612 nan 8.150 nan 0.000 0.488 155 A N 1.478 124.297 122.820 -0.002 0.000 2.386 155 A HA 0.557 4.877 4.320 0.000 0.000 0.246 155 A C 0.943 178.528 177.584 0.003 0.000 1.089 155 A CA 0.263 52.300 52.037 0.001 0.000 0.790 155 A CB -0.247 18.754 19.000 0.002 0.000 1.042 155 A HN 1.694 nan 8.150 nan 0.000 0.497 156 G N 0.137 108.940 108.800 0.005 0.000 2.572 156 G HA2 0.515 4.475 3.960 0.000 0.000 0.261 156 G HA3 0.515 4.475 3.960 0.000 0.000 0.261 156 G C -2.138 172.768 174.900 0.011 0.000 1.197 156 G CA -1.008 44.096 45.100 0.008 0.000 0.870 156 G HN 0.683 nan 8.290 nan 0.000 0.548 157 P HA 0.255 nan 4.420 nan 0.000 0.269 157 P C 0.134 177.445 177.300 0.018 0.000 1.217 157 P CA -0.057 63.056 63.100 0.020 0.000 0.783 157 P CB 0.673 32.388 31.700 0.025 0.000 0.898 158 A N 2.008 124.841 122.820 0.022 0.000 2.327 158 A HA 0.437 4.757 4.320 0.000 0.000 0.255 158 A C 0.526 178.120 177.584 0.017 0.000 1.099 158 A CA -0.117 51.932 52.037 0.019 0.000 0.801 158 A CB -0.544 18.470 19.000 0.024 0.000 1.062 158 A HN 0.636 nan 8.150 nan 0.000 0.496 159 T N -0.696 113.866 114.554 0.014 0.000 2.771 159 T HA 0.532 4.882 4.350 0.000 0.000 0.291 159 T C -0.382 174.325 174.700 0.012 0.000 0.954 159 T CA -0.604 61.503 62.100 0.011 0.000 1.045 159 T CB 0.672 69.545 68.868 0.008 0.000 0.917 159 T HN 0.480 nan 8.240 nan 0.000 0.484 160 V N 5.332 125.252 119.914 0.010 0.000 2.417 160 V HA 0.410 4.530 4.120 0.000 0.000 0.291 160 V C -1.786 174.311 176.094 0.006 0.000 1.024 160 V CA -1.573 60.733 62.300 0.009 0.000 0.861 160 V CB 0.873 32.701 31.823 0.008 0.000 0.985 160 V HN 0.850 nan 8.190 nan 0.000 0.436 161 P HA 0.394 nan 4.420 nan 0.000 0.273 161 P C -0.698 176.603 177.300 0.001 0.000 1.250 161 P CA -0.207 62.895 63.100 0.003 0.000 0.793 161 P CB 0.544 32.246 31.700 0.003 0.000 1.011 162 S N -1.121 114.578 115.700 -0.001 0.000 2.548 162 S HA 0.523 4.993 4.470 0.000 0.000 0.276 162 S C 0.416 175.014 174.600 -0.003 0.000 1.129 162 S CA 0.168 58.367 58.200 -0.003 0.000 0.931 162 S CB 0.762 63.959 63.200 -0.004 0.000 1.068 162 S HN 0.904 nan 8.310 nan 0.000 0.480 163 G N 3.518 112.317 108.800 -0.003 0.000 2.203 163 G HA2 -0.229 3.731 3.960 0.000 0.000 0.263 163 G HA3 -0.229 3.731 3.960 0.000 0.000 0.263 163 G C -0.153 174.746 174.900 -0.003 0.000 1.012 163 G CA 0.679 45.778 45.100 -0.003 0.000 0.749 163 G HN 0.940 nan 8.290 nan 0.000 0.512 164 D N -0.682 119.717 120.400 -0.002 0.000 2.377 164 D HA 0.299 4.940 4.640 0.000 0.000 0.245 164 D C 1.424 177.721 176.300 -0.005 0.000 1.196 164 D CA -0.367 53.630 54.000 -0.005 0.000 0.962 164 D CB 0.536 41.333 40.800 -0.005 0.000 1.127 164 D HN 0.218 nan 8.370 nan 0.000 0.471 165 K N -0.205 120.186 120.400 -0.016 0.000 2.063 165 K HA -0.087 4.233 4.320 0.000 0.000 0.208 165 K C 2.055 178.645 176.600 -0.018 0.000 1.048 165 K CA 1.061 57.335 56.287 -0.022 0.000 0.928 165 K CB -0.243 32.232 32.500 -0.040 0.000 0.713 165 K HN 0.440 nan 8.250 nan 0.000 0.442 166 I N 0.614 121.170 120.570 -0.022 0.000 2.252 166 I HA -0.190 3.980 4.170 0.000 0.000 0.245 166 I C 2.510 178.685 176.117 0.097 0.000 1.102 166 I CA 1.281 62.582 61.300 0.002 0.000 1.385 166 I CB -0.615 37.376 38.000 -0.015 0.000 1.064 166 I HN 0.297 nan 8.210 nan 0.000 0.414 167 G N 0.438 109.270 108.800 0.053 0.000 2.418 167 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 167 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 167 G C 1.700 176.624 174.900 0.041 0.000 1.158 167 G CA 0.856 45.983 45.100 0.044 0.000 0.771 167 G HN 0.241 nan 8.290 nan 0.000 0.545 168 V N 1.444 121.379 119.914 0.035 0.000 2.307 168 V HA -0.087 4.033 4.120 0.000 0.000 0.245 168 V C 3.311 179.439 176.094 0.057 0.000 1.045 168 V CA 1.955 64.272 62.300 0.029 0.000 1.024 168 V CB -0.792 31.040 31.823 0.016 0.000 0.651 168 V HN 0.465 nan 8.190 nan 0.000 0.449 169 A N 0.022 122.902 122.820 0.101 0.000 1.933 169 A HA -0.084 4.237 4.320 0.000 0.000 0.218 169 A C 2.389 180.130 177.584 0.260 0.000 1.175 169 A CA 1.911 54.062 52.037 0.190 0.000 0.628 169 A CB -0.695 18.418 19.000 0.188 0.000 0.814 169 A HN 0.568 nan 8.150 nan 0.000 0.444 170 A N -1.123 121.838 122.820 0.236 0.000 2.019 170 A HA -0.154 4.166 4.320 0.000 0.000 0.219 170 A C 2.102 179.605 177.584 -0.135 0.000 1.164 170 A CA 1.994 54.004 52.037 -0.045 0.000 0.644 170 A CB -0.402 18.587 19.000 -0.019 0.000 0.805 170 A HN 0.511 nan 8.150 nan 0.000 0.449 171 Q N -0.516 119.255 119.800 -0.048 0.000 2.079 171 Q HA -0.168 4.172 4.340 0.000 0.000 0.200 171 Q C 2.170 178.145 176.000 -0.043 0.000 0.974 171 Q CA 1.901 57.669 55.803 -0.059 0.000 0.840 171 Q CB -0.266 28.455 28.738 -0.028 0.000 0.898 171 Q HN 0.603 nan 8.270 nan 0.000 0.430 172 Q N -0.209 119.587 119.800 -0.007 0.000 2.079 172 Q HA -0.103 4.237 4.340 0.000 0.000 0.200 172 Q C 2.096 178.097 176.000 0.001 0.000 0.974 172 Q CA 1.065 56.877 55.803 0.014 0.000 0.840 172 Q CB -0.771 27.991 28.738 0.041 0.000 0.898 172 Q HN 0.402 nan 8.270 nan 0.000 0.430 173 L N 0.775 121.968 121.223 -0.050 0.000 2.042 173 L HA -0.148 4.192 4.340 0.000 0.000 0.210 173 L C 2.025 178.851 176.870 -0.073 0.000 1.076 173 L CA 1.923 56.698 54.840 -0.109 0.000 0.749 173 L CB -0.758 41.054 42.059 -0.411 0.000 0.893 173 L HN 0.027 nan 8.230 nan 0.000 0.432 174 S N -0.468 115.139 115.700 -0.154 0.000 2.368 174 S HA -0.177 4.293 4.470 0.000 0.000 0.224 174 S C 1.776 176.473 174.600 0.163 0.000 1.029 174 S CA 1.465 59.618 58.200 -0.079 0.000 0.988 174 S CB -0.366 62.660 63.200 -0.289 0.000 0.838 174 S HN 0.568 nan 8.310 nan 0.000 0.462 175 E N 1.357 121.600 120.200 0.071 0.000 2.077 175 E HA -0.083 4.267 4.350 0.000 0.000 0.193 175 E C 2.323 179.013 176.600 0.149 0.000 0.989 175 E CA 1.022 57.481 56.400 0.098 0.000 0.800 175 E CB -0.251 29.477 29.700 0.047 0.000 0.746 175 E HN 0.517 nan 8.360 nan 0.000 0.452 176 A N 1.026 123.921 122.820 0.125 0.000 1.969 176 A HA -0.141 4.179 4.320 0.000 0.000 0.218 176 A C 2.208 179.899 177.584 0.178 0.000 1.169 176 A CA 1.751 53.864 52.037 0.128 0.000 0.635 176 A CB -0.238 18.819 19.000 0.094 0.000 0.810 176 A HN 0.303 nan 8.150 nan 0.000 0.445 177 S N -2.951 112.903 115.700 0.257 0.000 2.524 177 S HA 0.058 4.529 4.470 0.000 0.000 0.215 177 S C 1.558 176.403 174.600 0.408 0.000 0.986 177 S CA 0.321 58.726 58.200 0.342 0.000 0.911 177 S CB -0.593 62.837 63.200 0.385 0.000 0.805 177 S HN 0.451 nan 8.310 nan 0.000 0.501 178 Y N 3.746 124.189 120.300 0.239 0.000 2.207 178 Y HA 0.074 4.624 4.550 0.000 0.000 0.287 178 Y C -1.183 174.746 175.900 0.048 0.000 1.156 178 Y CA 1.067 59.214 58.100 0.079 0.000 1.182 178 Y CB -1.366 37.153 38.460 0.098 0.000 0.979 178 Y HN 0.269 nan 8.280 nan 0.000 0.521 179 P HA -0.211 nan 4.420 nan 0.000 0.215 179 P C 1.566 178.872 177.300 0.011 0.000 1.153 179 P CA 1.698 64.803 63.100 0.008 0.000 0.853 179 P CB -0.380 31.371 31.700 0.085 0.000 0.788 180 F N 0.262 120.180 119.950 -0.053 0.000 2.134 180 F HA -0.137 4.390 4.527 0.000 0.000 0.299 180 F C 1.938 177.694 175.800 -0.073 0.000 1.097 180 F CA 1.096 59.066 58.000 -0.050 0.000 1.264 180 F CB -1.117 37.886 39.000 0.005 0.000 1.001 180 F HN -0.251 nan 8.300 nan 0.000 0.479 181 L N 1.044 122.141 121.223 -0.209 0.000 2.079 181 L HA -0.203 4.137 4.340 0.000 0.000 0.210 181 L C 2.305 179.047 176.870 -0.214 0.000 1.081 181 L CA 1.888 56.541 54.840 -0.311 0.000 0.752 181 L CB -0.751 41.043 42.059 -0.440 0.000 0.896 181 L HN 0.079 nan 8.230 nan 0.000 0.433 182 K N -0.677 119.510 120.400 -0.356 0.000 2.211 182 K HA -0.149 4.171 4.320 0.000 0.000 0.203 182 K C 1.851 178.359 176.600 -0.153 0.000 1.050 182 K CA 1.481 57.602 56.287 -0.276 0.000 0.945 182 K CB -0.051 32.223 32.500 -0.376 0.000 0.732 182 K HN 0.479 nan 8.250 nan 0.000 0.451 183 E N 0.585 120.668 120.200 -0.194 0.000 2.285 183 E HA 0.002 4.352 4.350 0.000 0.000 0.194 183 E C 0.236 176.678 176.600 -0.263 0.000 0.997 183 E CA 0.108 56.398 56.400 -0.183 0.000 0.845 183 E CB 0.119 29.734 29.700 -0.142 0.000 0.782 183 E HN 0.208 nan 8.360 nan 0.000 0.491 184 I N 2.267 122.583 120.570 -0.423 0.000 2.648 184 I HA -0.081 4.090 4.170 0.000 0.000 0.284 184 I C 0.432 176.179 176.117 -0.617 0.000 1.153 184 I CA -0.068 60.841 61.300 -0.652 0.000 1.426 184 I CB 0.338 37.655 38.000 -1.138 0.000 1.381 184 I HN -0.080 nan 8.210 nan 0.000 0.571 185 D N 6.214 126.355 120.400 -0.433 0.000 2.435 185 D HA 0.033 4.673 4.640 0.000 0.000 0.230 185 D C 0.446 176.618 176.300 -0.213 0.000 1.215 185 D CA -0.174 53.684 54.000 -0.236 0.000 0.947 185 D CB 0.249 40.966 40.800 -0.138 0.000 1.048 185 D HN 0.347 nan 8.370 nan 0.000 0.512 186 W N 2.693 124.007 121.300 0.024 0.000 2.611 186 W HA 0.043 4.703 4.660 0.000 0.000 0.251 186 W C 1.561 178.139 176.519 0.099 0.000 1.265 186 W CA -0.003 57.360 57.345 0.030 0.000 1.295 186 W CB 0.079 29.503 29.460 -0.060 0.000 1.129 186 W HN 0.384 nan 8.180 nan 0.000 0.630 187 L N -0.238 121.119 121.223 0.224 0.000 2.700 187 L HA 0.199 4.540 4.340 0.000 0.000 0.234 187 L C 1.244 178.178 176.870 0.107 0.000 1.156 187 L CA -0.200 54.736 54.840 0.160 0.000 0.946 187 L CB -0.434 41.687 42.059 0.102 0.000 1.216 187 L HN -0.268 nan 8.230 nan 0.000 0.493 188 S N 0.699 116.459 115.700 0.101 0.000 2.592 188 S HA 0.037 4.507 4.470 0.000 0.000 0.271 188 S C 0.951 175.503 174.600 -0.080 0.000 1.326 188 S CA -0.485 57.680 58.200 -0.059 0.000 1.024 188 S CB 0.862 63.920 63.200 -0.237 0.000 0.921 188 S HN 0.459 nan 8.310 nan 0.000 0.527 189 D N 2.985 123.310 120.400 -0.125 0.000 2.339 189 D HA -0.032 4.608 4.640 0.000 0.000 0.217 189 D C 1.556 177.738 176.300 -0.197 0.000 1.050 189 D CA 0.063 54.008 54.000 -0.093 0.000 0.856 189 D CB -0.367 40.398 40.800 -0.058 0.000 0.922 189 D HN 0.289 nan 8.370 nan 0.000 0.518 190 V N 0.222 119.888 119.914 -0.415 0.000 2.720 190 V HA -0.253 3.868 4.120 0.000 0.000 0.256 190 V C 1.257 177.110 176.094 -0.401 0.000 1.082 190 V CA 1.348 63.385 62.300 -0.437 0.000 1.101 190 V CB -0.780 30.732 31.823 -0.518 0.000 0.693 190 V HN 0.106 nan 8.190 nan 0.000 0.479 191 Y N -1.031 119.255 120.300 -0.023 0.000 2.571 191 Y HA 0.083 4.633 4.550 0.000 0.000 0.294 191 Y C 2.067 177.973 175.900 0.009 0.000 1.141 191 Y CA 0.826 58.922 58.100 -0.007 0.000 1.308 191 Y CB -0.551 37.910 38.460 0.002 0.000 1.002 191 Y HN 0.254 nan 8.280 nan 0.000 0.551 192 M N -0.422 119.221 119.600 0.071 0.000 2.419 192 M HA 0.093 4.574 4.480 0.000 0.000 0.252 192 M C -0.108 176.204 176.300 0.020 0.000 1.143 192 M CA 0.068 55.404 55.300 0.060 0.000 0.985 192 M CB 0.413 33.048 32.600 0.058 0.000 1.489 192 M HN -0.253 nan 8.290 nan 0.000 0.484 193 K N 2.436 122.831 120.400 -0.007 0.000 2.276 193 K HA 0.362 4.682 4.320 0.000 0.000 0.283 193 K C -2.199 174.405 176.600 0.006 0.000 1.044 193 K CA -1.613 54.664 56.287 -0.017 0.000 0.944 193 K CB 0.076 32.550 32.500 -0.043 0.000 1.012 193 K HN 0.064 nan 8.250 nan 0.000 0.472 194 P HA 0.105 nan 4.420 nan 0.000 0.270 194 P C -0.244 177.066 177.300 0.016 0.000 1.223 194 P CA -0.338 62.773 63.100 0.018 0.000 0.785 194 P CB 0.613 32.321 31.700 0.014 0.000 0.923 195 L N 2.802 124.038 121.223 0.022 0.000 2.418 195 L HA 0.194 4.534 4.340 0.000 0.000 0.274 195 L C -1.826 175.051 176.870 0.012 0.000 1.135 195 L CA -1.865 52.986 54.840 0.018 0.000 0.870 195 L CB -0.405 41.667 42.059 0.022 0.000 1.154 195 L HN 0.223 nan 8.230 nan 0.000 0.462 196 P HA 0.023 nan 4.420 nan 0.000 0.261 196 P C 0.832 178.135 177.300 0.005 0.000 1.183 196 P CA 0.484 63.586 63.100 0.004 0.000 0.761 196 P CB 0.703 32.403 31.700 0.001 0.000 0.785 197 G N 1.673 110.476 108.800 0.005 0.000 2.168 197 G HA2 -0.209 3.751 3.960 0.000 0.000 0.257 197 G HA3 -0.209 3.751 3.960 0.000 0.000 0.257 197 G C -0.005 174.901 174.900 0.010 0.000 0.997 197 G CA -0.078 45.026 45.100 0.006 0.000 0.708 197 G HN 0.533 nan 8.290 nan 0.000 0.520 198 V N 1.617 121.539 119.914 0.014 0.000 2.384 198 V HA 0.653 4.773 4.120 0.000 0.000 0.287 198 V C 0.910 177.019 176.094 0.025 0.000 1.020 198 V CA -0.193 62.118 62.300 0.019 0.000 0.850 198 V CB 1.557 33.392 31.823 0.020 0.000 0.987 198 V HN 0.855 nan 8.190 nan 0.000 0.436 199 S N 4.436 120.153 115.700 0.027 0.000 2.614 199 S HA 0.495 4.965 4.470 0.000 0.000 0.265 199 S C 1.462 176.091 174.600 0.048 0.000 1.303 199 S CA 0.142 58.362 58.200 0.035 0.000 1.000 199 S CB 1.559 64.779 63.200 0.033 0.000 0.935 199 S HN 1.061 nan 8.310 nan 0.000 0.551 200 A N 0.931 123.789 122.820 0.062 0.000 1.940 200 A HA -0.109 4.211 4.320 0.000 0.000 0.219 200 A C 2.318 179.948 177.584 0.077 0.000 1.176 200 A CA 1.348 53.436 52.037 0.084 0.000 0.631 200 A CB -0.886 18.184 19.000 0.117 0.000 0.814 200 A HN 0.805 nan 8.150 nan 0.000 0.446 201 Q N -0.374 119.465 119.800 0.065 0.000 2.167 201 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 201 Q C 2.129 178.156 176.000 0.046 0.000 0.970 201 Q CA 1.614 57.450 55.803 0.055 0.000 0.855 201 Q CB -0.375 28.392 28.738 0.047 0.000 0.911 201 Q HN 0.839 nan 8.270 nan 0.000 0.438 202 Q N -0.272 119.552 119.800 0.041 0.000 2.079 202 Q HA -0.057 4.283 4.340 0.000 0.000 0.200 202 Q C 2.285 178.307 176.000 0.037 0.000 0.974 202 Q CA 1.293 57.116 55.803 0.034 0.000 0.840 202 Q CB 0.035 28.790 28.738 0.027 0.000 0.898 202 Q HN 0.208 nan 8.270 nan 0.000 0.430 203 S N 1.126 116.852 115.700 0.043 0.000 2.370 203 S HA -0.156 4.314 4.470 0.000 0.000 0.226 203 S C 1.846 176.476 174.600 0.051 0.000 1.033 203 S CA 0.974 59.202 58.200 0.047 0.000 1.011 203 S CB -0.292 62.942 63.200 0.058 0.000 0.852 203 S HN 0.241 nan 8.310 nan 0.000 0.457 204 L N 1.845 123.103 121.223 0.058 0.000 2.042 204 L HA -0.099 4.242 4.340 0.000 0.000 0.210 204 L C 1.929 178.832 176.870 0.055 0.000 1.076 204 L CA 1.820 56.695 54.840 0.059 0.000 0.749 204 L CB -0.425 41.669 42.059 0.060 0.000 0.893 204 L HN 0.136 nan 8.230 nan 0.000 0.432 205 K N -0.880 119.550 120.400 0.050 0.000 2.148 205 K HA -0.064 4.256 4.320 0.000 0.000 0.204 205 K C 2.032 178.662 176.600 0.051 0.000 1.050 205 K CA 1.073 57.392 56.287 0.052 0.000 0.942 205 K CB -0.264 32.261 32.500 0.043 0.000 0.724 205 K HN 0.493 nan 8.250 nan 0.000 0.446 206 A N 1.251 124.096 122.820 0.042 0.000 1.874 206 A HA -0.064 4.256 4.320 0.000 0.000 0.214 206 A C 2.062 179.671 177.584 0.041 0.000 1.189 206 A CA 0.938 52.996 52.037 0.035 0.000 0.615 206 A CB -0.413 18.601 19.000 0.024 0.000 0.830 206 A HN 0.133 nan 8.150 nan 0.000 0.443 207 I N 0.032 120.629 120.570 0.045 0.000 2.361 207 I HA -0.249 3.921 4.170 0.000 0.000 0.251 207 I C 2.200 178.348 176.117 0.050 0.000 1.133 207 I CA 1.679 63.005 61.300 0.044 0.000 1.413 207 I CB -0.318 37.708 38.000 0.043 0.000 1.073 207 I HN 0.357 nan 8.210 nan 0.000 0.424 208 D N 1.204 121.646 120.400 0.070 0.000 2.158 208 D HA -0.216 4.424 4.640 0.000 0.000 0.197 208 D C 2.091 178.433 176.300 0.069 0.000 0.995 208 D CA 1.402 55.466 54.000 0.107 0.000 0.846 208 D CB 0.103 40.992 40.800 0.148 0.000 0.941 208 D HN 0.038 nan 8.370 nan 0.000 0.456 209 K N -0.230 120.200 120.400 0.049 0.000 2.097 209 K HA -0.069 4.252 4.320 0.000 0.000 0.206 209 K C 2.269 178.877 176.600 0.013 0.000 1.049 209 K CA 0.733 57.033 56.287 0.023 0.000 0.933 209 K CB -0.432 32.089 32.500 0.035 0.000 0.717 209 K HN 0.398 nan 8.250 nan 0.000 0.442 210 M N 0.113 119.728 119.600 0.025 0.000 2.200 210 M HA -0.055 4.425 4.480 0.000 0.000 0.265 210 M C 2.236 178.540 176.300 0.007 0.000 1.066 210 M CA 1.251 56.565 55.300 0.022 0.000 1.127 210 M CB -0.322 32.295 32.600 0.028 0.000 1.379 210 M HN 0.003 nan 8.290 nan 0.000 0.420 211 I N -0.415 120.160 120.570 0.007 0.000 2.179 211 I HA -0.266 3.904 4.170 0.000 0.000 0.242 211 I C 2.346 178.447 176.117 -0.026 0.000 1.088 211 I CA 1.116 62.418 61.300 0.003 0.000 1.357 211 I CB -0.422 37.602 38.000 0.039 0.000 1.051 211 I HN 0.058 nan 8.210 nan 0.000 0.409 212 V N 0.581 120.448 119.914 -0.079 0.000 2.287 212 V HA -0.366 3.754 4.120 0.000 0.000 0.248 212 V C 2.455 178.502 176.094 -0.078 0.000 1.053 212 V CA 2.334 64.536 62.300 -0.163 0.000 1.027 212 V CB -0.503 31.164 31.823 -0.261 0.000 0.646 212 V HN 0.482 nan 8.190 nan 0.000 0.447 213 M N 0.383 119.960 119.600 -0.039 0.000 2.117 213 M HA -0.115 4.365 4.480 0.000 0.000 0.262 213 M C 2.031 178.329 176.300 -0.003 0.000 1.065 213 M CA 2.368 57.662 55.300 -0.010 0.000 1.114 213 M CB -0.627 31.981 32.600 0.014 0.000 1.361 213 M HN 0.372 nan 8.290 nan 0.000 0.408 214 G N -0.541 108.257 108.800 -0.003 0.000 2.422 214 G HA2 -0.162 3.798 3.960 0.000 0.000 0.218 214 G HA3 -0.162 3.798 3.960 0.000 0.000 0.218 214 G C 1.474 176.375 174.900 0.001 0.000 1.146 214 G CA 0.866 45.968 45.100 0.002 0.000 0.769 214 G HN 0.644 nan 8.290 nan 0.000 0.547 215 A N 0.010 122.827 122.820 -0.006 0.000 2.015 215 A HA 0.014 4.334 4.320 0.000 0.000 0.219 215 A C 2.267 179.849 177.584 -0.003 0.000 1.163 215 A CA 1.653 53.690 52.037 -0.001 0.000 0.646 215 A CB -0.222 18.774 19.000 -0.006 0.000 0.806 215 A HN 0.458 nan 8.150 nan 0.000 0.448 216 Q N -0.557 119.237 119.800 -0.010 0.000 2.354 216 Q HA 0.265 4.605 4.340 0.000 0.000 0.203 216 Q C 1.061 177.062 176.000 0.003 0.000 0.933 216 Q CA 0.197 55.996 55.803 -0.006 0.000 0.901 216 Q CB -0.158 28.573 28.738 -0.011 0.000 1.007 216 Q HN 0.649 nan 8.270 nan 0.000 0.495 217 A N 1.559 124.383 122.820 0.007 0.000 2.448 217 A HA -0.016 4.304 4.320 0.000 0.000 0.239 217 A C -0.422 177.169 177.584 0.013 0.000 1.080 217 A CA -0.240 51.805 52.037 0.013 0.000 0.779 217 A CB 0.105 19.116 19.000 0.019 0.000 1.026 217 A HN 0.218 nan 8.150 nan 0.000 0.499 218 D N 0.527 120.935 120.400 0.015 0.000 2.417 218 D HA 0.359 4.999 4.640 0.000 0.000 0.250 218 D C 1.463 177.773 176.300 0.017 0.000 1.166 218 D CA 0.926 54.935 54.000 0.014 0.000 0.881 218 D CB 0.768 41.576 40.800 0.014 0.000 1.164 218 D HN 0.473 nan 8.370 nan 0.000 0.467 219 G N 3.754 112.562 108.800 0.015 0.000 2.422 219 G HA2 -0.348 3.612 3.960 0.000 0.000 0.218 219 G HA3 -0.348 3.612 3.960 0.000 0.000 0.218 219 G C 1.512 176.423 174.900 0.018 0.000 1.146 219 G CA 0.751 45.860 45.100 0.016 0.000 0.769 219 G HN 0.605 nan 8.290 nan 0.000 0.547 220 N N 0.823 119.533 118.700 0.017 0.000 2.216 220 N HA 0.078 4.818 4.740 0.000 0.000 0.183 220 N C 2.369 177.893 175.510 0.024 0.000 1.017 220 N CA 1.494 54.555 53.050 0.019 0.000 0.861 220 N CB -0.338 38.158 38.487 0.015 0.000 0.986 220 N HN 0.203 nan 8.380 nan 0.000 0.428 221 A N 0.648 123.483 122.820 0.025 0.000 1.902 221 A HA -0.053 4.268 4.320 0.000 0.000 0.217 221 A C 2.286 179.895 177.584 0.041 0.000 1.181 221 A CA 0.946 53.002 52.037 0.032 0.000 0.623 221 A CB -0.824 18.194 19.000 0.030 0.000 0.818 221 A HN 0.383 nan 8.150 nan 0.000 0.443 222 L N -0.724 120.521 121.223 0.036 0.000 2.046 222 L HA -0.201 4.139 4.340 0.000 0.000 0.208 222 L C 2.695 179.591 176.870 0.043 0.000 1.077 222 L CA 1.982 56.846 54.840 0.039 0.000 0.747 222 L CB -0.411 41.664 42.059 0.027 0.000 0.896 222 L HN 0.506 nan 8.230 nan 0.000 0.432 223 K N 0.257 120.678 120.400 0.035 0.000 2.032 223 K HA -0.211 4.110 4.320 0.000 0.000 0.209 223 K C 2.075 178.704 176.600 0.049 0.000 1.048 223 K CA 1.502 57.810 56.287 0.036 0.000 0.927 223 K CB -0.079 32.437 32.500 0.027 0.000 0.712 223 K HN 0.272 nan 8.250 nan 0.000 0.441 224 A N 0.940 123.788 122.820 0.048 0.000 1.933 224 A HA -0.081 4.239 4.320 0.000 0.000 0.218 224 A C 2.294 179.923 177.584 0.075 0.000 1.175 224 A CA 1.797 53.865 52.037 0.052 0.000 0.628 224 A CB -0.697 18.326 19.000 0.039 0.000 0.814 224 A HN 0.498 nan 8.150 nan 0.000 0.444 225 A N -0.155 122.721 122.820 0.092 0.000 1.930 225 A HA 0.190 4.510 4.320 0.000 0.000 0.217 225 A C 2.482 180.215 177.584 0.248 0.000 1.175 225 A CA 1.953 54.083 52.037 0.154 0.000 0.627 225 A CB -0.926 18.165 19.000 0.151 0.000 0.815 225 A HN 1.000 nan 8.150 nan 0.000 0.443 226 A N -0.073 122.839 122.820 0.154 0.000 1.902 226 A HA -0.165 4.155 4.320 0.000 0.000 0.217 226 A C 1.903 179.591 177.584 0.174 0.000 1.181 226 A CA 1.621 53.742 52.037 0.139 0.000 0.623 226 A CB -0.545 18.491 19.000 0.060 0.000 0.818 226 A HN 0.625 nan 8.150 nan 0.000 0.443 227 E N -0.211 120.068 120.200 0.132 0.000 2.110 227 E HA -0.124 4.226 4.350 0.000 0.000 0.193 227 E C 2.266 178.943 176.600 0.129 0.000 0.988 227 E CA 0.943 57.427 56.400 0.139 0.000 0.804 227 E CB -0.291 29.465 29.700 0.094 0.000 0.745 227 E HN 0.626 nan 8.360 nan 0.000 0.458 228 A N 0.806 123.679 122.820 0.088 0.000 1.933 228 A HA -0.206 4.114 4.320 0.000 0.000 0.218 228 A C 1.637 179.195 177.584 -0.043 0.000 1.175 228 A CA 1.620 53.656 52.037 -0.001 0.000 0.628 228 A CB -0.654 18.316 19.000 -0.050 0.000 0.814 228 A HN 0.237 nan 8.150 nan 0.000 0.444 229 H N -2.199 116.892 119.070 0.035 0.000 2.395 229 H HA -0.088 4.468 4.556 0.000 0.000 0.299 229 H C 2.053 177.404 175.328 0.039 0.000 1.070 229 H CA 1.739 57.802 56.048 0.025 0.000 1.356 229 H CB -0.233 29.547 29.762 0.030 0.000 1.401 229 H HN 0.778 nan 8.280 nan 0.000 0.524 230 H N 1.043 120.175 119.070 0.103 0.000 2.353 230 H HA -0.081 4.475 4.556 0.000 0.000 0.300 230 H C 2.215 177.554 175.328 0.019 0.000 1.090 230 H CA 1.829 57.908 56.048 0.051 0.000 1.327 230 H CB 0.087 29.873 29.762 0.041 0.000 1.383 230 H HN 0.139 nan 8.280 nan 0.000 0.508 231 K N -0.090 120.181 120.400 -0.214 0.000 2.057 231 K HA -0.092 4.228 4.320 0.000 0.000 0.207 231 K C 2.294 178.784 176.600 -0.185 0.000 1.049 231 K CA 1.004 57.133 56.287 -0.263 0.000 0.931 231 K CB -0.313 32.108 32.500 -0.132 0.000 0.714 231 K HN 0.374 nan 8.250 nan 0.000 0.440 232 A N 1.420 124.164 122.820 -0.126 0.000 1.940 232 A HA -0.147 4.173 4.320 0.000 0.000 0.219 232 A C 2.060 179.580 177.584 -0.105 0.000 1.176 232 A CA 1.351 53.322 52.037 -0.111 0.000 0.631 232 A CB -0.529 18.395 19.000 -0.126 0.000 0.814 232 A HN 0.337 nan 8.150 nan 0.000 0.446 233 I N -0.269 120.250 120.570 -0.085 0.000 2.361 233 I HA -0.198 3.972 4.170 0.000 0.000 0.251 233 I C 2.559 178.627 176.117 -0.082 0.000 1.133 233 I CA 0.969 62.230 61.300 -0.065 0.000 1.413 233 I CB -0.416 37.585 38.000 0.001 0.000 1.073 233 I HN 0.408 nan 8.210 nan 0.000 0.424 234 G N 0.039 108.760 108.800 -0.131 0.000 2.443 234 G HA2 -0.223 3.738 3.960 0.000 0.000 0.219 234 G HA3 -0.223 3.738 3.960 0.000 0.000 0.219 234 G C 1.527 176.379 174.900 -0.081 0.000 1.131 234 G CA 0.980 46.011 45.100 -0.116 0.000 0.775 234 G HN 0.522 nan 8.290 nan 0.000 0.547 235 S N 0.091 115.742 115.700 -0.082 0.000 2.572 235 S HA 0.322 4.792 4.470 0.000 0.000 0.228 235 S C 0.938 175.506 174.600 -0.053 0.000 0.963 235 S CA -0.711 57.452 58.200 -0.060 0.000 0.939 235 S CB -0.577 62.588 63.200 -0.059 0.000 0.804 235 S HN 0.511 nan 8.310 nan 0.000 0.480 236 I N 0.984 121.515 120.570 -0.065 0.000 2.754 236 I HA 0.389 4.559 4.170 0.000 0.000 0.285 236 I C 0.325 176.416 176.117 -0.043 0.000 1.166 236 I CA -0.776 60.482 61.300 -0.070 0.000 1.417 236 I CB 0.358 38.304 38.000 -0.090 0.000 1.382 236 I HN 0.103 nan 8.210 nan 0.000 0.588 237 D N 4.603 124.980 120.400 -0.038 0.000 2.469 237 D HA 0.336 4.976 4.640 0.000 0.000 0.278 237 D C 1.083 177.374 176.300 -0.015 0.000 1.231 237 D CA -0.105 53.884 54.000 -0.019 0.000 1.075 237 D CB 0.445 41.239 40.800 -0.011 0.000 1.121 237 D HN 0.639 nan 8.370 nan 0.000 0.571 238 A N -1.122 121.695 122.820 -0.005 0.000 2.067 238 A HA -0.041 4.279 4.320 0.000 0.000 0.219 238 A C 1.868 179.458 177.584 0.011 0.000 1.158 238 A CA 1.968 54.006 52.037 0.002 0.000 0.661 238 A CB -1.221 17.780 19.000 0.003 0.000 0.801 238 A HN 0.700 nan 8.150 nan 0.000 0.452 239 T N -4.981 109.581 114.554 0.014 0.000 3.107 239 T HA 0.420 4.770 4.350 0.000 0.000 0.249 239 T C 1.284 176.025 174.700 0.067 0.000 1.096 239 T CA 1.015 63.141 62.100 0.042 0.000 1.012 239 T CB 0.154 69.049 68.868 0.044 0.000 0.977 239 T HN 1.603 nan 8.240 nan 0.000 0.527 240 G N 0.685 109.488 108.800 0.005 0.000 2.175 240 G HA2 -0.218 3.742 3.960 0.000 0.000 0.244 240 G HA3 -0.218 3.742 3.960 0.000 0.000 0.244 240 G C -0.020 174.745 174.900 -0.226 0.000 0.982 240 G CA -0.138 44.928 45.100 -0.058 0.000 0.641 240 G HN 0.691 nan 8.290 nan 0.000 0.527 241 V N 1.707 121.515 119.914 -0.175 0.000 2.432 241 V HA 0.576 4.697 4.120 0.000 0.000 0.271 241 V C 1.230 177.226 176.094 -0.164 0.000 1.046 241 V CA 0.460 62.603 62.300 -0.261 0.000 0.945 241 V CB 1.237 32.961 31.823 -0.165 0.000 0.992 241 V HN 0.419 nan 8.190 nan 0.000 0.471 242 T N 3.716 118.155 114.554 -0.192 0.000 2.766 242 T HA 0.244 4.595 4.350 0.000 0.000 0.295 242 T C 0.716 175.442 174.700 0.043 0.000 1.024 242 T CA 0.015 62.062 62.100 -0.088 0.000 1.018 242 T CB 0.751 69.548 68.868 -0.118 0.000 1.002 242 T HN 1.018 nan 8.240 nan 0.000 0.532 243 S N 1.427 117.135 115.700 0.013 0.000 2.593 243 S HA 0.443 4.914 4.470 0.000 0.000 0.269 243 S C 1.642 176.179 174.600 -0.107 0.000 1.334 243 S CA -0.291 57.907 58.200 -0.003 0.000 1.015 243 S CB 0.713 63.886 63.200 -0.045 0.000 0.912 243 S HN 0.903 nan 8.310 nan 0.000 0.541 244 A N 2.285 124.860 122.820 -0.409 0.000 1.933 244 A HA 0.136 4.457 4.320 0.000 0.000 0.218 244 A C 2.387 179.825 177.584 -0.243 0.000 1.175 244 A CA 1.780 53.403 52.037 -0.691 0.000 0.628 244 A CB -1.629 16.857 19.000 -0.856 0.000 0.814 244 A HN 1.365 nan 8.150 nan 0.000 0.444 245 A N -0.127 122.592 122.820 -0.168 0.000 1.898 245 A HA -0.142 4.178 4.320 0.000 0.000 0.216 245 A C 1.763 179.298 177.584 -0.082 0.000 1.181 245 A CA 1.798 53.770 52.037 -0.108 0.000 0.620 245 A CB -0.488 18.460 19.000 -0.087 0.000 0.819 245 A HN 0.438 nan 8.150 nan 0.000 0.442 246 D N -1.741 118.620 120.400 -0.065 0.000 2.144 246 D HA -0.116 4.524 4.640 0.000 0.000 0.200 246 D C 1.638 177.921 176.300 -0.028 0.000 0.978 246 D CA 1.235 55.200 54.000 -0.058 0.000 0.833 246 D CB -0.405 40.357 40.800 -0.063 0.000 0.961 246 D HN 0.553 nan 8.370 nan 0.000 0.470 247 Y N 1.841 122.059 120.300 -0.138 0.000 2.181 247 Y HA -0.143 4.407 4.550 0.000 0.000 0.288 247 Y C 2.187 178.017 175.900 -0.117 0.000 1.146 247 Y CA 1.388 59.421 58.100 -0.113 0.000 1.164 247 Y CB -0.604 37.835 38.460 -0.036 0.000 0.982 247 Y HN -0.058 nan 8.280 nan 0.000 0.515 248 A N 0.506 123.203 122.820 -0.204 0.000 1.933 248 A HA -0.075 4.245 4.320 0.000 0.000 0.218 248 A C 2.467 179.923 177.584 -0.213 0.000 1.175 248 A CA 1.952 53.817 52.037 -0.286 0.000 0.628 248 A CB -1.442 17.453 19.000 -0.177 0.000 0.814 248 A HN 0.595 nan 8.150 nan 0.000 0.444 249 A N -0.676 122.057 122.820 -0.145 0.000 1.930 249 A HA 0.041 4.361 4.320 0.000 0.000 0.217 249 A C 2.219 179.726 177.584 -0.129 0.000 1.175 249 A CA 1.648 53.620 52.037 -0.110 0.000 0.627 249 A CB -0.830 18.119 19.000 -0.085 0.000 0.815 249 A HN 0.352 nan 8.150 nan 0.000 0.443 250 V N 0.981 120.786 119.914 -0.182 0.000 2.295 250 V HA -0.256 3.864 4.120 0.000 0.000 0.246 250 V C 2.329 178.327 176.094 -0.159 0.000 1.049 250 V CA 2.166 64.324 62.300 -0.236 0.000 1.024 250 V CB -0.913 30.704 31.823 -0.344 0.000 0.648 250 V HN 0.551 nan 8.190 nan 0.000 0.447 251 N N 0.506 119.058 118.700 -0.246 0.000 2.120 251 N HA -0.124 4.616 4.740 0.000 0.000 0.188 251 N C 1.875 177.336 175.510 -0.081 0.000 1.024 251 N CA 1.705 54.605 53.050 -0.251 0.000 0.852 251 N CB -0.529 37.637 38.487 -0.536 0.000 1.003 251 N HN 0.491 nan 8.380 nan 0.000 0.424 252 A N 0.898 123.679 122.820 -0.064 0.000 1.902 252 A HA 0.034 4.354 4.320 0.000 0.000 0.217 252 A C 2.363 179.987 177.584 0.067 0.000 1.181 252 A CA 1.923 53.989 52.037 0.049 0.000 0.623 252 A CB -0.836 18.170 19.000 0.009 0.000 0.818 252 A HN 0.316 nan 8.150 nan 0.000 0.443 253 A N -0.277 122.560 122.820 0.028 0.000 1.902 253 A HA -0.037 4.284 4.320 0.000 0.000 0.217 253 A C 2.165 179.802 177.584 0.089 0.000 1.181 253 A CA 1.498 53.565 52.037 0.050 0.000 0.623 253 A CB -0.586 18.436 19.000 0.037 0.000 0.818 253 A HN 0.470 nan 8.150 nan 0.000 0.443 254 L N -0.824 120.464 121.223 0.108 0.000 2.093 254 L HA -0.090 4.250 4.340 0.000 0.000 0.208 254 L C 2.812 179.783 176.870 0.168 0.000 1.085 254 L CA 0.921 55.850 54.840 0.148 0.000 0.755 254 L CB -0.777 41.383 42.059 0.168 0.000 0.904 254 L HN 0.502 nan 8.230 nan 0.000 0.435 255 G N -0.051 108.884 108.800 0.225 0.000 2.418 255 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 255 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 255 G C 1.743 176.695 174.900 0.087 0.000 1.158 255 G CA 0.399 45.638 45.100 0.232 0.000 0.771 255 G HN 0.285 nan 8.290 nan 0.000 0.545 256 R N -0.287 120.259 120.500 0.078 0.000 2.096 256 R HA 0.004 4.344 4.340 0.000 0.000 0.235 256 R C 2.641 178.965 176.300 0.040 0.000 1.127 256 R CA 0.990 57.114 56.100 0.040 0.000 0.968 256 R CB -0.540 29.783 30.300 0.037 0.000 0.861 256 R HN 0.290 nan 8.270 nan 0.000 0.440 257 V N 1.534 121.484 119.914 0.060 0.000 2.295 257 V HA -0.248 3.873 4.120 0.000 0.000 0.246 257 V C 2.283 178.407 176.094 0.050 0.000 1.049 257 V CA 1.509 63.843 62.300 0.056 0.000 1.024 257 V CB -0.363 31.503 31.823 0.071 0.000 0.648 257 V HN 0.238 nan 8.190 nan 0.000 0.447 258 I N 0.738 121.346 120.570 0.063 0.000 2.226 258 I HA -0.182 3.988 4.170 0.000 0.000 0.245 258 I C 2.521 178.650 176.117 0.020 0.000 1.100 258 I CA 1.979 63.310 61.300 0.053 0.000 1.374 258 I CB -1.667 36.376 38.000 0.072 0.000 1.057 258 I HN 0.327 nan 8.210 nan 0.000 0.413 259 A N 0.455 123.276 122.820 0.002 0.000 2.239 259 A HA -0.057 4.263 4.320 0.000 0.000 0.209 259 A C 2.178 179.758 177.584 -0.007 0.000 1.171 259 A CA 1.193 53.219 52.037 -0.018 0.000 0.768 259 A CB -0.607 18.369 19.000 -0.040 0.000 0.790 259 A HN 0.540 nan 8.150 nan 0.000 0.478 260 S N -0.782 114.921 115.700 0.006 0.000 2.575 260 S HA 0.319 4.789 4.470 0.000 0.000 0.215 260 S C 0.393 174.997 174.600 0.007 0.000 0.966 260 S CA 0.296 58.500 58.200 0.006 0.000 0.911 260 S CB -0.864 62.344 63.200 0.012 0.000 0.780 260 S HN 0.919 nan 8.310 nan 0.000 0.514 261 V N -2.139 117.780 119.914 0.008 0.000 2.914 261 V HA 0.759 4.880 4.120 0.000 0.000 0.314 261 V C -3.034 173.063 176.094 0.005 0.000 1.084 261 V CA -2.906 59.398 62.300 0.008 0.000 0.963 261 V CB 1.668 33.498 31.823 0.013 0.000 1.025 261 V HN -0.013 nan 8.190 nan 0.000 0.432 262 P HA 0.156 nan 4.420 nan 0.000 0.272 262 P C 0.434 177.739 177.300 0.007 0.000 1.230 262 P CA -0.253 62.848 63.100 0.002 0.000 0.788 262 P CB 1.096 32.798 31.700 0.003 0.000 0.949 263 K N 1.477 121.879 120.400 0.003 0.000 2.074 263 K HA -0.176 4.144 4.320 0.000 0.000 0.209 263 K C 1.954 178.567 176.600 0.021 0.000 1.048 263 K CA 2.447 58.739 56.287 0.008 0.000 0.926 263 K CB -0.471 32.029 32.500 -0.001 0.000 0.713 263 K HN 0.568 nan 8.250 nan 0.000 0.444 264 S N -0.341 115.370 115.700 0.019 0.000 2.383 264 S HA -0.133 4.337 4.470 0.000 0.000 0.229 264 S C 1.946 176.566 174.600 0.034 0.000 1.030 264 S CA 1.845 60.061 58.200 0.027 0.000 1.002 264 S CB -0.721 62.491 63.200 0.021 0.000 0.829 264 S HN 0.300 nan 8.310 nan 0.000 0.467 265 T N 2.181 116.750 114.554 0.026 0.000 2.821 265 T HA 0.006 4.356 4.350 0.000 0.000 0.267 265 T C 1.894 176.621 174.700 0.045 0.000 1.046 265 T CA 1.411 63.526 62.100 0.025 0.000 1.139 265 T CB -0.493 68.382 68.868 0.013 0.000 0.871 265 T HN 0.337 nan 8.240 nan 0.000 0.454 266 V N 1.467 121.412 119.914 0.052 0.000 2.379 266 V HA -0.095 4.026 4.120 0.000 0.000 0.245 266 V C 2.550 178.712 176.094 0.113 0.000 1.044 266 V CA 1.120 63.467 62.300 0.078 0.000 1.036 266 V CB -0.545 31.320 31.823 0.069 0.000 0.664 266 V HN 0.405 nan 8.190 nan 0.000 0.453 267 M N -0.155 119.504 119.600 0.098 0.000 2.213 267 M HA -0.133 4.347 4.480 0.000 0.000 0.263 267 M C 1.914 178.307 176.300 0.156 0.000 1.062 267 M CA 1.440 56.823 55.300 0.138 0.000 1.105 267 M CB -1.292 31.364 32.600 0.093 0.000 1.385 267 M HN 0.335 nan 8.290 nan 0.000 0.417 268 D N 0.182 120.643 120.400 0.101 0.000 2.144 268 D HA -0.104 4.536 4.640 0.000 0.000 0.199 268 D C 2.249 178.600 176.300 0.085 0.000 0.984 268 D CA 0.993 55.041 54.000 0.080 0.000 0.834 268 D CB -0.142 40.688 40.800 0.051 0.000 0.955 268 D HN 0.134 nan 8.370 nan 0.000 0.465 269 V N 0.362 120.335 119.914 0.099 0.000 2.307 269 V HA -0.264 3.856 4.120 0.000 0.000 0.245 269 V C 2.169 178.332 176.094 0.116 0.000 1.045 269 V CA 1.442 63.799 62.300 0.095 0.000 1.024 269 V CB -0.662 31.223 31.823 0.103 0.000 0.651 269 V HN 0.190 nan 8.190 nan 0.000 0.449 270 Y N 1.917 122.251 120.300 0.056 0.000 2.128 270 Y HA -0.260 4.290 4.550 0.000 0.000 0.284 270 Y C 2.544 178.476 175.900 0.054 0.000 1.154 270 Y CA 2.135 60.273 58.100 0.063 0.000 1.149 270 Y CB -0.382 38.126 38.460 0.079 0.000 0.976 270 Y HN 0.298 nan 8.280 nan 0.000 0.505 271 N N 0.353 119.088 118.700 0.058 0.000 2.166 271 N HA -0.161 4.579 4.740 0.000 0.000 0.186 271 N C 1.960 177.427 175.510 -0.073 0.000 1.019 271 N CA 1.409 54.443 53.050 -0.026 0.000 0.856 271 N CB -0.728 37.804 38.487 0.075 0.000 0.993 271 N HN 0.530 nan 8.380 nan 0.000 0.426 272 A N 1.190 123.993 122.820 -0.029 0.000 1.898 272 A HA -0.050 4.270 4.320 0.000 0.000 0.216 272 A C 2.204 179.756 177.584 -0.055 0.000 1.181 272 A CA 1.121 53.145 52.037 -0.021 0.000 0.620 272 A CB -0.268 18.738 19.000 0.011 0.000 0.819 272 A HN 0.079 nan 8.150 nan 0.000 0.442 273 M N -0.331 119.217 119.600 -0.086 0.000 2.175 273 M HA -0.058 4.422 4.480 0.000 0.000 0.264 273 M C 2.470 178.675 176.300 -0.159 0.000 1.063 273 M CA 1.427 56.668 55.300 -0.097 0.000 1.119 273 M CB -1.508 31.043 32.600 -0.082 0.000 1.377 273 M HN 0.484 nan 8.290 nan 0.000 0.415 274 A N 0.197 122.842 122.820 -0.291 0.000 1.972 274 A HA -0.015 4.305 4.320 0.000 0.000 0.219 274 A C 2.389 179.896 177.584 -0.129 0.000 1.169 274 A CA 1.875 53.745 52.037 -0.278 0.000 0.635 274 A CB -1.339 17.424 19.000 -0.394 0.000 0.810 274 A HN 0.527 nan 8.150 nan 0.000 0.446 275 G N -0.660 108.083 108.800 -0.095 0.000 2.484 275 G HA2 0.033 3.994 3.960 0.000 0.000 0.218 275 G HA3 0.033 3.994 3.960 0.000 0.000 0.218 275 G C 1.240 176.122 174.900 -0.031 0.000 1.130 275 G CA 1.453 46.525 45.100 -0.047 0.000 0.784 275 G HN 1.081 nan 8.290 nan 0.000 0.543 276 V N -2.700 117.194 119.914 -0.033 0.000 3.528 276 V HA 0.341 4.461 4.120 0.000 0.000 0.294 276 V C 0.411 176.497 176.094 -0.012 0.000 1.404 276 V CA 0.066 62.358 62.300 -0.014 0.000 1.065 276 V CB 0.072 31.895 31.823 -0.001 0.000 0.904 276 V HN -0.018 nan 8.190 nan 0.000 0.435 277 T N 2.625 117.164 114.554 -0.026 0.000 2.781 277 T HA 0.254 4.605 4.350 0.000 0.000 0.305 277 T C -0.270 174.423 174.700 -0.010 0.000 1.001 277 T CA -0.028 62.063 62.100 -0.014 0.000 0.950 277 T CB 0.780 69.635 68.868 -0.022 0.000 0.955 277 T HN 0.503 nan 8.240 nan 0.000 0.471 278 D N 2.693 123.092 120.400 -0.001 0.000 2.488 278 D HA -0.063 4.577 4.640 0.000 0.000 0.238 278 D C 1.495 177.796 176.300 0.002 0.000 1.138 278 D CA 0.319 54.319 54.000 -0.000 0.000 0.873 278 D CB 1.175 41.976 40.800 0.003 0.000 1.183 278 D HN 0.606 nan 8.370 nan 0.000 0.458 279 T N 0.288 114.841 114.554 -0.000 0.000 2.977 279 T HA -0.106 4.245 4.350 0.000 0.000 0.271 279 T C 1.712 176.414 174.700 0.004 0.000 1.105 279 T CA 0.748 62.848 62.100 0.001 0.000 1.116 279 T CB 0.038 68.904 68.868 -0.003 0.000 0.878 279 T HN 0.201 nan 8.240 nan 0.000 0.509 280 S N 0.703 116.407 115.700 0.006 0.000 2.489 280 S HA 0.260 4.730 4.470 0.000 0.000 0.228 280 S C 1.758 176.369 174.600 0.020 0.000 0.995 280 S CA 0.146 58.352 58.200 0.010 0.000 0.934 280 S CB -0.383 62.821 63.200 0.007 0.000 0.771 280 S HN 0.514 nan 8.310 nan 0.000 0.522 281 I N 1.891 122.473 120.570 0.021 0.000 2.163 281 I HA -0.106 4.065 4.170 0.000 0.000 0.240 281 I C -0.930 175.218 176.117 0.053 0.000 1.081 281 I CA 1.113 62.432 61.300 0.032 0.000 1.353 281 I CB -1.224 36.795 38.000 0.031 0.000 1.054 281 I HN 0.163 nan 8.210 nan 0.000 0.407 282 P HA -0.157 nan 4.420 nan 0.000 0.217 282 P C 1.893 179.254 177.300 0.102 0.000 1.150 282 P CA 1.088 64.234 63.100 0.078 0.000 0.832 282 P CB 0.100 31.830 31.700 0.050 0.000 0.787 283 L N -0.301 120.959 121.223 0.062 0.000 2.017 283 L HA -0.155 4.185 4.340 0.000 0.000 0.208 283 L C 2.073 179.028 176.870 0.141 0.000 1.073 283 L CA 1.980 56.870 54.840 0.083 0.000 0.745 283 L CB -1.865 40.213 42.059 0.032 0.000 0.894 283 L HN 0.032 nan 8.230 nan 0.000 0.432 284 N N -0.595 118.155 118.700 0.085 0.000 2.104 284 N HA -0.205 4.536 4.740 0.000 0.000 0.190 284 N C 1.774 177.327 175.510 0.073 0.000 1.024 284 N CA 1.393 54.479 53.050 0.061 0.000 0.853 284 N CB 0.015 38.513 38.487 0.018 0.000 1.008 284 N HN 0.090 nan 8.380 nan 0.000 0.424 285 M N -0.650 119.009 119.600 0.099 0.000 2.132 285 M HA -0.075 4.405 4.480 0.000 0.000 0.263 285 M C 1.899 178.295 176.300 0.160 0.000 1.065 285 M CA 0.976 56.339 55.300 0.104 0.000 1.122 285 M CB -1.326 31.355 32.600 0.134 0.000 1.365 285 M HN 0.209 nan 8.290 nan 0.000 0.411 286 F N 1.655 121.644 119.950 0.065 0.000 2.161 286 F HA -0.232 4.295 4.527 0.000 0.000 0.300 286 F C 2.584 178.415 175.800 0.051 0.000 1.089 286 F CA 1.898 59.944 58.000 0.077 0.000 1.282 286 F CB -0.259 38.772 39.000 0.051 0.000 1.010 286 F HN 0.282 nan 8.300 nan 0.000 0.485 287 S N -0.584 115.214 115.700 0.163 0.000 2.507 287 S HA -0.119 4.351 4.470 0.000 0.000 0.235 287 S C 1.586 176.153 174.600 -0.055 0.000 0.988 287 S CA 0.777 59.004 58.200 0.044 0.000 0.944 287 S CB -0.596 62.664 63.200 0.099 0.000 0.762 287 S HN 0.537 nan 8.310 nan 0.000 0.526 288 K N 1.003 121.367 120.400 -0.060 0.000 2.404 288 K HA 0.244 4.564 4.320 0.000 0.000 0.194 288 K C 0.630 177.162 176.600 -0.115 0.000 1.023 288 K CA 0.303 56.539 56.287 -0.084 0.000 1.094 288 K CB 0.590 33.038 32.500 -0.086 0.000 0.841 288 K HN 0.520 nan 8.250 nan 0.000 0.523 289 V N -2.197 117.631 119.914 -0.142 0.000 3.182 289 V HA 0.370 4.490 4.120 0.000 0.000 0.311 289 V C -0.439 175.549 176.094 -0.177 0.000 1.221 289 V CA -1.412 60.812 62.300 -0.127 0.000 1.060 289 V CB 1.405 33.210 31.823 -0.031 0.000 1.164 289 V HN -0.028 nan 8.190 nan 0.000 0.466 290 N N 2.271 120.905 118.700 -0.110 0.000 2.470 290 N HA 0.276 5.017 4.740 0.000 0.000 0.268 290 N C -1.528 173.861 175.510 -0.203 0.000 1.136 290 N CA -1.476 51.502 53.050 -0.120 0.000 0.961 290 N CB 1.658 40.118 38.487 -0.045 0.000 1.067 290 N HN 0.598 nan 8.380 nan 0.000 0.468 291 P HA -0.107 nan 4.420 nan 0.000 0.220 291 P C 1.500 178.772 177.300 -0.046 0.000 1.148 291 P CA 0.977 63.861 63.100 -0.359 0.000 0.803 291 P CB 0.473 32.050 31.700 -0.205 0.000 0.782 292 L N -0.233 120.981 121.223 -0.016 0.000 2.072 292 L HA -0.088 4.252 4.340 0.000 0.000 0.205 292 L C 2.247 179.132 176.870 0.026 0.000 1.079 292 L CA 1.473 56.330 54.840 0.029 0.000 0.752 292 L CB -1.021 41.053 42.059 0.025 0.000 0.906 292 L HN -0.082 nan 8.230 nan 0.000 0.436 293 D N 0.430 120.840 120.400 0.017 0.000 2.183 293 D HA -0.100 4.540 4.640 0.000 0.000 0.203 293 D C 2.241 178.529 176.300 -0.020 0.000 0.969 293 D CA 1.361 55.389 54.000 0.046 0.000 0.842 293 D CB 0.051 40.910 40.800 0.098 0.000 0.957 293 D HN 0.274 nan 8.370 nan 0.000 0.484 294 A N 1.244 124.018 122.820 -0.077 0.000 1.902 294 A HA -0.179 4.141 4.320 0.000 0.000 0.217 294 A C 2.027 179.504 177.584 -0.178 0.000 1.181 294 A CA 1.182 53.020 52.037 -0.332 0.000 0.623 294 A CB -0.447 18.486 19.000 -0.112 0.000 0.818 294 A HN 0.130 nan 8.150 nan 0.000 0.443 295 N N 0.211 118.930 118.700 0.031 0.000 2.244 295 N HA -0.094 4.647 4.740 0.000 0.000 0.183 295 N C 1.926 177.457 175.510 0.035 0.000 1.016 295 N CA 1.299 54.391 53.050 0.071 0.000 0.866 295 N CB -0.323 38.236 38.487 0.120 0.000 0.980 295 N HN 0.481 nan 8.380 nan 0.000 0.430 296 A N 1.190 124.020 122.820 0.018 0.000 1.898 296 A HA 0.035 4.355 4.320 0.000 0.000 0.216 296 A C 2.399 179.995 177.584 0.021 0.000 1.181 296 A CA 1.732 53.790 52.037 0.035 0.000 0.620 296 A CB -0.686 18.342 19.000 0.047 0.000 0.819 296 A HN 0.305 nan 8.150 nan 0.000 0.442 297 A N -0.096 122.690 122.820 -0.057 0.000 1.902 297 A HA 0.157 4.477 4.320 0.000 0.000 0.217 297 A C 2.509 180.063 177.584 -0.050 0.000 1.181 297 A CA 2.137 54.131 52.037 -0.071 0.000 0.623 297 A CB -1.023 17.792 19.000 -0.309 0.000 0.818 297 A HN 1.034 nan 8.150 nan 0.000 0.443 298 A N -0.134 122.630 122.820 -0.093 0.000 1.877 298 A HA -0.149 4.171 4.320 0.000 0.000 0.216 298 A C 2.078 179.749 177.584 0.144 0.000 1.186 298 A CA 2.375 54.404 52.037 -0.012 0.000 0.620 298 A CB -0.426 18.613 19.000 0.065 0.000 0.822 298 A HN 0.449 nan 8.150 nan 0.000 0.443 299 K N 0.389 120.893 120.400 0.174 0.000 2.057 299 K HA -0.015 4.305 4.320 0.000 0.000 0.207 299 K C 1.965 178.667 176.600 0.169 0.000 1.049 299 K CA 1.804 58.219 56.287 0.213 0.000 0.931 299 K CB -0.677 31.905 32.500 0.137 0.000 0.714 299 K HN 0.318 nan 8.250 nan 0.000 0.440 300 A N -0.099 122.793 122.820 0.120 0.000 1.902 300 A HA -0.116 4.204 4.320 0.000 0.000 0.217 300 A C 2.205 179.858 177.584 0.116 0.000 1.181 300 A CA 1.562 53.663 52.037 0.106 0.000 0.623 300 A CB -0.912 18.141 19.000 0.089 0.000 0.818 300 A HN 0.484 nan 8.150 nan 0.000 0.443 301 F N -0.486 119.435 119.950 -0.049 0.000 2.102 301 F HA -0.189 4.338 4.527 0.000 0.000 0.298 301 F C 2.022 177.788 175.800 -0.058 0.000 1.105 301 F CA 1.705 59.648 58.000 -0.095 0.000 1.239 301 F CB -0.453 38.376 39.000 -0.285 0.000 0.991 301 F HN 0.295 nan 8.300 nan 0.000 0.474 302 Y N 0.259 120.601 120.300 0.070 0.000 2.403 302 Y HA -0.150 4.400 4.550 0.000 0.000 0.291 302 Y C 2.624 178.468 175.900 -0.093 0.000 1.143 302 Y CA 1.580 59.649 58.100 -0.051 0.000 1.257 302 Y CB -1.412 37.087 38.460 0.064 0.000 0.984 302 Y HN 0.054 nan 8.280 nan 0.000 0.550 303 T N -0.313 114.288 114.554 0.078 0.000 2.851 303 T HA -0.137 4.214 4.350 0.000 0.000 0.262 303 T C 1.654 176.357 174.700 0.004 0.000 1.043 303 T CA 1.003 63.131 62.100 0.047 0.000 1.140 303 T CB -0.567 68.344 68.868 0.072 0.000 0.872 303 T HN 0.346 nan 8.240 nan 0.000 0.446 304 F N 3.538 123.385 119.950 -0.171 0.000 2.134 304 F HA -0.147 4.380 4.527 0.000 0.000 0.299 304 F C 2.080 177.726 175.800 -0.258 0.000 1.097 304 F CA 1.511 59.393 58.000 -0.196 0.000 1.264 304 F CB -0.223 38.659 39.000 -0.197 0.000 1.001 304 F HN 0.076 nan 8.300 nan 0.000 0.479 305 K N -0.072 120.073 120.400 -0.425 0.000 2.280 305 K HA -0.166 4.155 4.320 0.000 0.000 0.202 305 K C 1.404 177.800 176.600 -0.339 0.000 1.047 305 K CA 1.938 57.928 56.287 -0.495 0.000 0.942 305 K CB -0.911 31.277 32.500 -0.520 0.000 0.739 305 K HN 0.209 nan 8.250 nan 0.000 0.457 306 D N 0.538 120.794 120.400 -0.241 0.000 2.178 306 D HA -0.081 4.559 4.640 0.000 0.000 0.202 306 D C 1.843 178.023 176.300 -0.199 0.000 0.974 306 D CA 1.056 54.955 54.000 -0.167 0.000 0.841 306 D CB -0.013 40.727 40.800 -0.101 0.000 0.953 306 D HN 0.120 nan 8.370 nan 0.000 0.478 307 V N 0.496 120.244 119.914 -0.276 0.000 2.379 307 V HA -0.165 3.955 4.120 0.000 0.000 0.245 307 V C 2.636 178.543 176.094 -0.311 0.000 1.044 307 V CA 0.851 62.990 62.300 -0.268 0.000 1.036 307 V CB -0.349 31.302 31.823 -0.286 0.000 0.664 307 V HN 0.044 nan 8.190 nan 0.000 0.453 308 V N -0.058 119.573 119.914 -0.472 0.000 2.343 308 V HA -0.351 3.769 4.120 0.000 0.000 0.247 308 V C 2.446 178.413 176.094 -0.212 0.000 1.051 308 V CA 2.435 64.513 62.300 -0.370 0.000 1.036 308 V CB -0.707 30.847 31.823 -0.448 0.000 0.654 308 V HN 0.628 nan 8.190 nan 0.000 0.451 309 Q N 0.006 119.688 119.800 -0.196 0.000 2.096 309 Q HA -0.237 4.104 4.340 0.000 0.000 0.204 309 Q C 2.224 178.165 176.000 -0.098 0.000 0.982 309 Q CA 2.151 57.880 55.803 -0.123 0.000 0.850 309 Q CB -0.301 28.371 28.738 -0.110 0.000 0.901 309 Q HN 0.636 nan 8.270 nan 0.000 0.422 310 A N 0.585 123.341 122.820 -0.108 0.000 1.902 310 A HA -0.083 4.237 4.320 0.000 0.000 0.217 310 A C 2.271 179.811 177.584 -0.074 0.000 1.181 310 A CA 1.611 53.599 52.037 -0.081 0.000 0.623 310 A CB -0.961 17.990 19.000 -0.081 0.000 0.818 310 A HN 0.564 nan 8.150 nan 0.000 0.443 311 A N -0.816 121.950 122.820 -0.090 0.000 1.969 311 A HA -0.053 4.267 4.320 0.000 0.000 0.218 311 A C 1.643 179.194 177.584 -0.055 0.000 1.169 311 A CA 1.288 53.282 52.037 -0.071 0.000 0.635 311 A CB -0.427 18.524 19.000 -0.083 0.000 0.810 311 A HN 0.707 nan 8.150 nan 0.000 0.445 312 Q N 0.000 119.764 119.800 -0.061 0.000 2.315 312 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 312 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 312 Q CB 0.000 28.711 28.738 -0.045 0.000 1.108 312 Q HN 0.000 nan 8.270 nan 0.000 0.481