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 3e5r_1_C DATA FIRST_RESID 2 DATA SEQUENCE GKIKIGINGF GRIGRLVARV ALQSEDVELV AVNDPFITTD YMTYMFKYDT DATA SEQUENCE VHGQWKHSDI KIKDSKTLLL GEKPVTVFGI RNPDEIPWAE AGAEYVVEST DATA SEQUENCE GVFTDKEKAA AHLKGGAKKV VISAPSKDAP MFVCGVNEDK YTSDIDIVSN DATA SEQUENCE ASCTTNCLAP LAKVIHDNFG IIEGLMTTVH AITATQKTVD GPSSKDWRGG DATA SEQUENCE RAASFNIIPS STGAAKAVGK VLPDLNGKLT GMSFRVPTVD VSVVDLTVRI DATA SEQUENCE EKAASYDAIK SAIKSASEGK LKGIIGYVEE DLVSTDFVGD SRSSIFDAKA DATA SEQUENCE GIALNDNFVK LVAWYDNEWG YSNRVIDLIR HMAKTQ 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.904 174.900 0.007 0.000 0.946 2 G CA 0.000 45.105 45.100 0.009 0.000 0.502 3 K N 1.134 121.538 120.400 0.008 0.000 2.524 3 K HA 0.095 4.414 4.320 -0.002 0.000 0.279 3 K C 0.473 177.077 176.600 0.006 0.000 0.993 3 K CA 0.252 56.541 56.287 0.002 0.000 1.030 3 K CB 1.049 33.555 32.500 0.009 0.000 0.891 3 K HN 0.301 nan 8.250 nan 0.000 0.488 4 I N 4.247 124.804 120.570 -0.022 0.000 2.363 4 I HA 0.010 4.179 4.170 -0.002 0.000 0.292 4 I C 0.635 176.749 176.117 -0.004 0.000 1.075 4 I CA 0.006 61.289 61.300 -0.027 0.000 1.333 4 I CB 0.230 38.132 38.000 -0.165 0.000 1.415 4 I HN 0.143 nan 8.210 nan 0.000 0.502 5 K N 8.299 128.740 120.400 0.067 0.000 2.276 5 K HA 0.502 4.821 4.320 -0.002 0.000 0.285 5 K C -0.380 176.271 176.600 0.086 0.000 1.062 5 K CA -0.284 56.042 56.287 0.065 0.000 0.918 5 K CB 0.997 33.540 32.500 0.072 0.000 1.055 5 K HN 0.572 nan 8.250 nan 0.000 0.477 6 I N -1.595 118.991 120.570 0.027 0.000 2.846 6 I HA 0.738 4.907 4.170 -0.002 0.000 0.307 6 I C -0.183 175.917 176.117 -0.027 0.000 1.053 6 I CA -0.906 60.391 61.300 -0.007 0.000 1.050 6 I CB 2.299 40.266 38.000 -0.055 0.000 1.239 6 I HN 0.502 nan 8.210 nan 0.000 0.439 7 G N 4.322 113.036 108.800 -0.143 0.000 2.498 7 G HA2 0.766 4.725 3.960 -0.002 0.000 0.312 7 G HA3 0.766 4.725 3.960 -0.002 0.000 0.312 7 G C -1.253 173.532 174.900 -0.192 0.000 1.230 7 G CA -0.850 44.174 45.100 -0.127 0.000 0.968 7 G HN 0.638 nan 8.290 nan 0.000 0.481 8 I N 1.047 121.656 120.570 0.066 0.000 2.466 8 I HA 0.244 4.413 4.170 -0.002 0.000 0.289 8 I C -0.936 175.369 176.117 0.313 0.000 1.026 8 I CA -0.887 60.481 61.300 0.115 0.000 1.078 8 I CB 2.378 40.488 38.000 0.183 0.000 1.249 8 I HN 0.339 nan 8.210 nan 0.000 0.429 9 N N 4.511 123.370 118.700 0.265 0.000 2.444 9 N HA 0.624 5.363 4.740 -0.002 0.000 0.262 9 N C -0.285 175.430 175.510 0.341 0.000 0.974 9 N CA 0.106 53.402 53.050 0.409 0.000 0.933 9 N CB 1.374 40.141 38.487 0.468 0.000 1.137 9 N HN 0.857 nan 8.380 nan 0.000 0.498 10 G N 3.016 112.025 108.800 0.348 0.000 2.826 10 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.623 10 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.623 10 G C -0.688 174.420 174.900 0.347 0.000 1.127 10 G CA -0.797 44.493 45.100 0.318 0.000 1.165 10 G HN 0.490 nan 8.290 nan 0.000 0.504 11 F N 3.255 123.295 119.950 0.149 0.000 2.833 11 F HA 0.497 5.023 4.527 -0.001 0.000 0.327 11 F C 1.240 177.103 175.800 0.104 0.000 1.184 11 F CA -0.032 58.037 58.000 0.116 0.000 1.328 11 F CB -0.144 38.911 39.000 0.092 0.000 1.440 11 F HN 0.582 nan 8.300 nan 0.000 0.569 12 G N 0.789 109.633 108.800 0.074 0.000 2.695 12 G HA2 0.161 4.120 3.960 -0.002 0.000 0.213 12 G HA3 0.161 4.120 3.960 -0.002 0.000 0.213 12 G C 1.089 175.959 174.900 -0.051 0.000 1.406 12 G CA -0.393 44.716 45.100 0.016 0.000 1.049 12 G HN 0.086 nan 8.290 nan 0.000 0.573 13 R N -0.680 119.824 120.500 0.006 0.000 2.094 13 R HA -0.083 4.256 4.340 -0.002 0.000 0.239 13 R C 2.436 178.759 176.300 0.039 0.000 1.137 13 R CA 0.999 57.115 56.100 0.026 0.000 0.943 13 R CB -1.028 29.315 30.300 0.071 0.000 0.850 13 R HN 0.420 nan 8.270 nan 0.000 0.433 14 I N -0.098 120.516 120.570 0.073 0.000 2.202 14 I HA -0.103 4.067 4.170 -0.002 0.000 0.242 14 I C 2.450 178.608 176.117 0.069 0.000 1.091 14 I CA 1.569 62.932 61.300 0.105 0.000 1.368 14 I CB -1.880 36.220 38.000 0.168 0.000 1.058 14 I HN 0.225 nan 8.210 nan 0.000 0.410 15 G N 1.045 109.887 108.800 0.070 0.000 2.440 15 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.218 15 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.218 15 G C 1.892 176.800 174.900 0.013 0.000 1.154 15 G CA 0.431 45.591 45.100 0.101 0.000 0.767 15 G HN 0.328 nan 8.290 nan 0.000 0.552 16 R N -0.339 120.006 120.500 -0.259 0.000 2.092 16 R HA 0.127 4.466 4.340 -0.002 0.000 0.231 16 R C 2.606 178.881 176.300 -0.041 0.000 1.119 16 R CA 0.748 56.589 56.100 -0.432 0.000 0.970 16 R CB -0.388 29.521 30.300 -0.652 0.000 0.864 16 R HN 0.352 nan 8.270 nan 0.000 0.440 17 L N 0.063 121.289 121.223 0.005 0.000 2.179 17 L HA -0.075 4.264 4.340 -0.002 0.000 0.208 17 L C 2.344 179.247 176.870 0.056 0.000 1.096 17 L CA 0.500 55.411 54.840 0.117 0.000 0.779 17 L CB -0.261 41.888 42.059 0.149 0.000 0.922 17 L HN -0.028 nan 8.230 nan 0.000 0.443 18 V N 0.331 120.249 119.914 0.007 0.000 2.407 18 V HA -0.293 3.826 4.120 -0.002 0.000 0.248 18 V C 2.769 178.874 176.094 0.018 0.000 1.055 18 V CA 1.784 64.057 62.300 -0.044 0.000 1.049 18 V CB -0.709 31.101 31.823 -0.022 0.000 0.662 18 V HN 0.473 nan 8.190 nan 0.000 0.455 19 A N -0.056 122.828 122.820 0.106 0.000 1.877 19 A HA -0.239 4.080 4.320 -0.002 0.000 0.216 19 A C 2.372 180.064 177.584 0.180 0.000 1.186 19 A CA 1.852 53.980 52.037 0.152 0.000 0.620 19 A CB -0.518 18.657 19.000 0.291 0.000 0.822 19 A HN 0.493 nan 8.150 nan 0.000 0.443 20 R N -0.658 120.010 120.500 0.281 0.000 2.091 20 R HA -0.105 4.234 4.340 -0.002 0.000 0.238 20 R C 2.075 178.597 176.300 0.371 0.000 1.136 20 R CA 1.504 57.834 56.100 0.382 0.000 0.959 20 R CB -0.654 29.945 30.300 0.499 0.000 0.856 20 R HN 0.428 nan 8.270 nan 0.000 0.437 21 V N 1.070 121.075 119.914 0.152 0.000 2.237 21 V HA -0.268 3.851 4.120 -0.002 0.000 0.245 21 V C 2.535 178.645 176.094 0.027 0.000 1.046 21 V CA 2.023 64.324 62.300 0.002 0.000 1.007 21 V CB -0.887 30.787 31.823 -0.248 0.000 0.638 21 V HN 0.406 nan 8.190 nan 0.000 0.445 22 A N -0.161 122.663 122.820 0.007 0.000 1.892 22 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 22 A C 2.179 179.793 177.584 0.051 0.000 1.188 22 A CA 2.169 54.206 52.037 0.001 0.000 0.631 22 A CB -0.730 18.261 19.000 -0.015 0.000 0.822 22 A HN 0.519 nan 8.150 nan 0.000 0.447 23 L N -1.210 120.080 121.223 0.110 0.000 2.362 23 L HA -0.120 4.219 4.340 -0.002 0.000 0.219 23 L C 2.555 179.559 176.870 0.224 0.000 1.134 23 L CA 1.243 56.198 54.840 0.191 0.000 0.807 23 L CB -0.185 41.987 42.059 0.188 0.000 0.927 23 L HN 0.558 nan 8.230 nan 0.000 0.447 24 Q N -0.505 119.358 119.800 0.104 0.000 2.282 24 Q HA 0.048 4.387 4.340 -0.002 0.000 0.206 24 Q C 0.966 176.905 176.000 -0.101 0.000 0.878 24 Q CA -0.120 55.524 55.803 -0.265 0.000 0.944 24 Q CB 0.608 29.204 28.738 -0.237 0.000 1.100 24 Q HN 0.504 nan 8.270 nan 0.000 0.509 25 S N -0.848 114.851 115.700 -0.003 0.000 2.661 25 S HA 0.192 4.661 4.470 -0.002 0.000 0.265 25 S C 0.662 175.281 174.600 0.032 0.000 1.225 25 S CA -0.553 57.649 58.200 0.004 0.000 0.986 25 S CB 1.034 64.226 63.200 -0.015 0.000 1.008 25 S HN 0.154 nan 8.310 nan 0.000 0.565 26 E N -0.061 120.152 120.200 0.021 0.000 2.485 26 E HA 0.063 4.412 4.350 -0.002 0.000 0.213 26 E C 0.287 176.893 176.600 0.011 0.000 0.923 26 E CA 0.412 56.829 56.400 0.030 0.000 1.054 26 E CB 0.214 29.931 29.700 0.029 0.000 1.077 26 E HN 0.877 nan 8.360 nan 0.000 0.509 27 D N -0.255 120.139 120.400 -0.009 0.000 2.417 27 D HA 0.032 4.671 4.640 -0.002 0.000 0.207 27 D C 0.594 176.870 176.300 -0.039 0.000 1.075 27 D CA 0.048 54.033 54.000 -0.025 0.000 0.851 27 D CB 0.501 41.276 40.800 -0.041 0.000 0.976 27 D HN -0.188 nan 8.370 nan 0.000 0.505 28 V N 0.693 120.585 119.914 -0.037 0.000 2.555 28 V HA 0.380 4.499 4.120 -0.002 0.000 0.302 28 V C -0.557 175.525 176.094 -0.020 0.000 1.038 28 V CA -0.943 61.326 62.300 -0.051 0.000 0.887 28 V CB 2.094 33.867 31.823 -0.083 0.000 0.991 28 V HN 0.052 nan 8.190 nan 0.000 0.434 29 E N 3.529 123.719 120.200 -0.017 0.000 2.145 29 E HA 0.439 4.788 4.350 -0.002 0.000 0.262 29 E C -1.209 175.388 176.600 -0.004 0.000 0.883 29 E CA -0.864 55.536 56.400 -0.000 0.000 0.748 29 E CB 1.608 31.314 29.700 0.011 0.000 1.140 29 E HN 0.606 nan 8.360 nan 0.000 0.417 30 L N 6.372 127.588 121.223 -0.011 0.000 2.369 30 L HA 0.118 4.457 4.340 -0.002 0.000 0.279 30 L C 0.303 177.161 176.870 -0.020 0.000 1.108 30 L CA 0.428 55.256 54.840 -0.021 0.000 0.852 30 L CB 1.215 43.247 42.059 -0.045 0.000 1.169 30 L HN 0.595 nan 8.230 nan 0.000 0.452 31 V N 2.272 122.191 119.914 0.008 0.000 3.645 31 V HA 0.792 4.911 4.120 -0.002 0.000 0.275 31 V C 0.504 176.604 176.094 0.010 0.000 1.356 31 V CA 0.480 62.788 62.300 0.012 0.000 1.051 31 V CB -0.435 31.416 31.823 0.047 0.000 0.828 31 V HN 0.938 nan 8.190 nan 0.000 0.441 32 A N -0.440 122.416 122.820 0.059 0.000 2.594 32 A HA 0.803 5.122 4.320 -0.002 0.000 0.296 32 A C -1.373 176.307 177.584 0.160 0.000 1.061 32 A CA -0.347 51.731 52.037 0.068 0.000 0.689 32 A CB 2.053 21.231 19.000 0.297 0.000 1.280 32 A HN 0.529 nan 8.150 nan 0.000 0.406 33 V N 1.587 121.510 119.914 0.015 0.000 2.760 33 V HA 0.583 4.702 4.120 -0.002 0.000 0.309 33 V C -0.624 175.516 176.094 0.077 0.000 1.077 33 V CA -0.648 61.678 62.300 0.043 0.000 0.910 33 V CB 2.175 33.820 31.823 -0.297 0.000 1.008 33 V HN 0.973 nan 8.190 nan 0.000 0.424 34 N N 2.541 121.390 118.700 0.249 0.000 2.314 34 N HA 0.626 5.365 4.740 -0.002 0.000 0.294 34 N C -1.745 173.873 175.510 0.180 0.000 1.029 34 N CA -0.328 52.847 53.050 0.209 0.000 0.845 34 N CB 1.737 40.335 38.487 0.184 0.000 1.321 34 N HN 0.736 nan 8.380 nan 0.000 0.481 35 D N 3.571 124.034 120.400 0.106 0.000 2.251 35 D HA 0.142 4.781 4.640 -0.002 0.000 0.210 35 D C -2.501 173.810 176.300 0.018 0.000 1.304 35 D CA -0.871 53.205 54.000 0.126 0.000 0.912 35 D CB 1.941 42.860 40.800 0.198 0.000 1.553 35 D HN 0.395 nan 8.370 nan 0.000 0.526 36 P HA 0.119 nan 4.420 nan 0.000 0.249 36 P C 0.603 177.605 177.300 -0.497 0.000 1.241 36 P CA 0.040 62.945 63.100 -0.324 0.000 0.781 36 P CB -0.151 31.294 31.700 -0.425 0.000 1.088 37 F N 0.097 120.128 119.950 0.135 0.000 2.639 37 F HA 0.387 4.913 4.527 -0.001 0.000 0.302 37 F C 0.949 176.870 175.800 0.202 0.000 1.097 37 F CA -0.290 57.801 58.000 0.152 0.000 1.294 37 F CB 0.296 39.381 39.000 0.141 0.000 1.027 37 F HN -0.226 nan 8.300 nan 0.000 0.550 38 I N 0.213 120.951 120.570 0.279 0.000 2.599 38 I HA 0.130 4.299 4.170 -0.002 0.000 0.285 38 I C 0.057 176.296 176.117 0.203 0.000 1.168 38 I CA -0.748 60.730 61.300 0.296 0.000 1.060 38 I CB 1.747 39.860 38.000 0.188 0.000 1.249 38 I HN -0.062 nan 8.210 nan 0.000 0.442 39 T N 0.222 114.929 114.554 0.255 0.000 2.802 39 T HA 0.111 4.460 4.350 -0.002 0.000 0.305 39 T C 1.200 175.974 174.700 0.123 0.000 1.053 39 T CA -0.136 62.054 62.100 0.150 0.000 1.058 39 T CB 1.032 69.983 68.868 0.138 0.000 0.988 39 T HN 0.596 nan 8.240 nan 0.000 0.539 40 T N 0.972 115.557 114.554 0.052 0.000 2.720 40 T HA -0.129 4.220 4.350 -0.002 0.000 0.268 40 T C 1.514 176.259 174.700 0.074 0.000 1.037 40 T CA 1.952 64.059 62.100 0.013 0.000 1.144 40 T CB -0.635 68.219 68.868 -0.023 0.000 0.864 40 T HN 0.780 nan 8.240 nan 0.000 0.444 41 D N -0.409 120.058 120.400 0.111 0.000 2.097 41 D HA -0.098 4.541 4.640 -0.002 0.000 0.195 41 D C 1.758 178.221 176.300 0.271 0.000 0.989 41 D CA 0.745 54.837 54.000 0.152 0.000 0.827 41 D CB -0.162 40.709 40.800 0.118 0.000 0.966 41 D HN 0.269 nan 8.370 nan 0.000 0.456 42 Y N 0.646 121.023 120.300 0.128 0.000 2.224 42 Y HA -0.090 4.459 4.550 -0.002 0.000 0.289 42 Y C 1.986 178.059 175.900 0.289 0.000 1.146 42 Y CA 0.999 59.215 58.100 0.194 0.000 1.182 42 Y CB -0.545 38.009 38.460 0.156 0.000 0.983 42 Y HN 0.013 nan 8.280 nan 0.000 0.524 43 M N -0.432 119.320 119.600 0.252 0.000 2.149 43 M HA -0.221 4.258 4.480 -0.002 0.000 0.261 43 M C 2.114 178.579 176.300 0.274 0.000 1.064 43 M CA 2.418 57.832 55.300 0.190 0.000 1.102 43 M CB -0.312 32.272 32.600 -0.026 0.000 1.369 43 M HN 0.448 nan 8.290 nan 0.000 0.408 44 T N -2.093 112.599 114.554 0.230 0.000 2.788 44 T HA -0.246 4.103 4.350 -0.002 0.000 0.268 44 T C 1.603 176.487 174.700 0.307 0.000 1.044 44 T CA 1.512 63.750 62.100 0.231 0.000 1.139 44 T CB -0.990 67.986 68.868 0.179 0.000 0.867 44 T HN 0.600 nan 8.240 nan 0.000 0.454 45 Y N 1.705 122.166 120.300 0.268 0.000 2.163 45 Y HA 0.101 4.650 4.550 -0.002 0.000 0.288 45 Y C 2.492 178.566 175.900 0.290 0.000 1.136 45 Y CA 1.224 59.525 58.100 0.334 0.000 1.147 45 Y CB -0.356 38.344 38.460 0.401 0.000 0.987 45 Y HN 0.088 nan 8.280 nan 0.000 0.509 46 M N -1.161 118.575 119.600 0.227 0.000 2.159 46 M HA -0.150 4.329 4.480 -0.002 0.000 0.263 46 M C 2.017 178.313 176.300 -0.006 0.000 1.063 46 M CA 1.833 57.153 55.300 0.032 0.000 1.110 46 M CB -0.456 32.144 32.600 -0.000 0.000 1.374 46 M HN 0.444 nan 8.290 nan 0.000 0.411 47 F N 0.999 120.950 119.950 0.002 0.000 2.187 47 F HA -0.129 4.398 4.527 -0.001 0.000 0.295 47 F C 2.385 178.104 175.800 -0.135 0.000 1.091 47 F CA 1.511 59.469 58.000 -0.069 0.000 1.308 47 F CB -0.072 38.967 39.000 0.066 0.000 1.030 47 F HN -0.083 nan 8.300 nan 0.000 0.487 48 K N -0.576 119.729 120.400 -0.159 0.000 2.026 48 K HA -0.154 4.165 4.320 -0.002 0.000 0.208 48 K C -0.380 175.884 176.600 -0.561 0.000 1.048 48 K CA 1.146 57.208 56.287 -0.375 0.000 0.929 48 K CB -0.275 31.957 32.500 -0.445 0.000 0.713 48 K HN 0.225 nan 8.250 nan 0.000 0.439 49 Y N 0.623 120.777 120.300 -0.243 0.000 2.330 49 Y HA 0.312 4.861 4.550 -0.002 0.000 0.336 49 Y C -0.525 175.243 175.900 -0.219 0.000 1.036 49 Y CA -1.136 56.821 58.100 -0.238 0.000 1.125 49 Y CB 1.488 39.748 38.460 -0.333 0.000 1.194 49 Y HN -0.000 nan 8.280 nan 0.000 0.469 50 D N 1.291 121.695 120.400 0.006 0.000 2.936 50 D HA 0.152 4.791 4.640 -0.002 0.000 0.238 50 D C 0.184 176.469 176.300 -0.024 0.000 1.248 50 D CA -0.197 53.790 54.000 -0.022 0.000 0.903 50 D CB 2.236 43.022 40.800 -0.023 0.000 1.544 50 D HN 0.610 nan 8.370 nan 0.000 0.543 51 T N 1.950 116.486 114.554 -0.029 0.000 2.759 51 T HA -0.091 4.258 4.350 -0.002 0.000 0.269 51 T C 1.810 176.439 174.700 -0.118 0.000 1.042 51 T CA 1.250 63.320 62.100 -0.050 0.000 1.140 51 T CB 0.293 69.142 68.868 -0.032 0.000 0.864 51 T HN 0.325 nan 8.240 nan 0.000 0.455 52 V N 0.233 120.025 119.914 -0.203 0.000 2.492 52 V HA 0.011 4.130 4.120 -0.002 0.000 0.241 52 V C 1.751 177.506 176.094 -0.566 0.000 1.041 52 V CA 0.974 63.021 62.300 -0.422 0.000 1.057 52 V CB -0.383 31.047 31.823 -0.655 0.000 0.711 52 V HN 0.516 nan 8.190 nan 0.000 0.468 53 H N 0.595 119.589 119.070 -0.126 0.000 2.517 53 H HA 0.456 5.011 4.556 -0.001 0.000 0.282 53 H C 1.242 176.459 175.328 -0.185 0.000 1.023 53 H CA 0.791 56.715 56.048 -0.206 0.000 1.169 53 H CB -0.035 29.562 29.762 -0.273 0.000 1.454 53 H HN 0.484 nan 8.280 nan 0.000 0.556 54 G N 1.337 110.091 108.800 -0.076 0.000 2.860 54 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.553 54 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.553 54 G C -0.381 174.494 174.900 -0.041 0.000 1.439 54 G CA -0.542 44.523 45.100 -0.057 0.000 0.879 54 G HN 0.457 nan 8.290 nan 0.000 0.545 55 Q N -0.427 119.357 119.800 -0.027 0.000 2.332 55 Q HA 0.240 4.579 4.340 -0.002 0.000 0.263 55 Q C 0.538 176.504 176.000 -0.057 0.000 0.979 55 Q CA -0.679 55.092 55.803 -0.054 0.000 0.885 55 Q CB 0.525 29.255 28.738 -0.013 0.000 1.218 55 Q HN 0.681 nan 8.270 nan 0.000 0.405 56 W N 5.166 126.298 121.300 -0.281 0.000 2.308 56 W HA 0.022 4.681 4.660 -0.002 0.000 0.324 56 W C -0.580 175.884 176.519 -0.092 0.000 1.387 56 W CA 0.057 57.273 57.345 -0.214 0.000 1.250 56 W CB 0.743 30.022 29.460 -0.302 0.000 1.257 56 W HN 0.706 nan 8.180 nan 0.000 0.554 57 K N 3.544 123.571 120.400 -0.622 0.000 2.521 57 K HA -0.075 4.244 4.320 -0.002 0.000 0.213 57 K C 1.638 177.918 176.600 -0.533 0.000 1.223 57 K CA -0.080 55.947 56.287 -0.434 0.000 1.013 57 K CB -0.520 31.836 32.500 -0.240 0.000 1.017 57 K HN 0.679 nan 8.250 nan 0.000 0.591 58 H N 1.144 119.558 119.070 -1.094 0.000 2.457 58 H HA -0.026 4.529 4.556 -0.002 0.000 0.297 58 H C -0.424 174.735 175.328 -0.280 0.000 1.092 58 H CA 1.232 56.855 56.048 -0.709 0.000 1.309 58 H CB 0.655 29.862 29.762 -0.925 0.000 1.382 58 H HN 0.042 nan 8.280 nan 0.000 0.535 59 S N -0.290 115.353 115.700 -0.096 0.000 2.565 59 S HA 0.206 4.675 4.470 -0.002 0.000 0.269 59 S C -1.391 173.410 174.600 0.334 0.000 1.153 59 S CA -1.080 57.250 58.200 0.217 0.000 0.835 59 S CB 2.406 65.914 63.200 0.514 0.000 1.122 59 S HN 0.083 nan 8.310 nan 0.000 0.462 60 D N 0.398 120.924 120.400 0.209 0.000 2.360 60 D HA 0.539 5.178 4.640 -0.002 0.000 0.242 60 D C -0.609 175.829 176.300 0.231 0.000 1.184 60 D CA 0.141 54.252 54.000 0.186 0.000 0.930 60 D CB 0.422 41.285 40.800 0.104 0.000 1.161 60 D HN 0.447 nan 8.370 nan 0.000 0.447 61 I N 1.561 122.244 120.570 0.189 0.000 2.476 61 I HA 0.248 4.417 4.170 -0.002 0.000 0.281 61 I C -0.168 176.003 176.117 0.089 0.000 1.040 61 I CA -0.677 60.704 61.300 0.134 0.000 1.094 61 I CB 0.902 39.006 38.000 0.174 0.000 1.219 61 I HN 0.247 nan 8.210 nan 0.000 0.450 62 K N 6.079 126.510 120.400 0.052 0.000 2.395 62 K HA 0.739 5.058 4.320 -0.002 0.000 0.245 62 K C -1.070 175.541 176.600 0.017 0.000 1.017 62 K CA -0.920 55.393 56.287 0.044 0.000 0.852 62 K CB 2.549 35.075 32.500 0.044 0.000 1.311 62 K HN 0.358 nan 8.250 nan 0.000 0.452 63 I N 1.686 122.269 120.570 0.021 0.000 2.307 63 I HA 0.186 4.355 4.170 -0.002 0.000 0.289 63 I C -0.393 175.722 176.117 -0.003 0.000 1.021 63 I CA -0.692 60.611 61.300 0.004 0.000 1.224 63 I CB 1.176 39.187 38.000 0.018 0.000 1.376 63 I HN 0.602 nan 8.210 nan 0.000 0.470 64 K N 7.476 127.864 120.400 -0.020 0.000 2.296 64 K HA 0.293 4.612 4.320 -0.002 0.000 0.257 64 K C -0.587 175.996 176.600 -0.029 0.000 1.088 64 K CA -0.266 56.009 56.287 -0.021 0.000 0.980 64 K CB 0.227 32.711 32.500 -0.026 0.000 1.430 64 K HN 0.738 nan 8.250 nan 0.000 0.441 65 D N 0.458 120.847 120.400 -0.018 0.000 10.448 65 D HA -0.268 4.371 4.640 -0.002 0.000 0.360 65 D C 0.053 176.336 176.300 -0.029 0.000 3.024 65 D CA 0.994 54.981 54.000 -0.020 0.000 2.424 65 D CB -0.923 39.863 40.800 -0.023 0.000 1.149 65 D HN 0.282 nan 8.370 nan 0.000 1.024 66 S N -0.360 115.325 115.700 -0.025 0.000 2.441 66 S HA -0.231 4.238 4.470 -0.002 0.000 0.242 66 S C 1.331 175.899 174.600 -0.053 0.000 1.018 66 S CA 1.839 60.022 58.200 -0.028 0.000 0.988 66 S CB -0.179 63.010 63.200 -0.019 0.000 0.778 66 S HN 0.471 nan 8.310 nan 0.000 0.498 67 K N -0.054 120.301 120.400 -0.075 0.000 2.309 67 K HA 0.142 4.461 4.320 -0.002 0.000 0.210 67 K C 1.138 177.643 176.600 -0.158 0.000 1.114 67 K CA 0.629 56.840 56.287 -0.128 0.000 0.912 67 K CB -1.468 30.949 32.500 -0.139 0.000 1.198 67 K HN 0.390 nan 8.250 nan 0.000 0.471 68 T N 3.003 117.480 114.554 -0.129 0.000 2.870 68 T HA 0.307 4.656 4.350 -0.002 0.000 0.300 68 T C 0.151 174.782 174.700 -0.115 0.000 0.989 68 T CA -0.480 61.539 62.100 -0.134 0.000 1.139 68 T CB 0.186 68.991 68.868 -0.106 0.000 0.920 68 T HN -0.171 nan 8.240 nan 0.000 0.537 69 L N 3.381 124.520 121.223 -0.139 0.000 2.387 69 L HA 0.668 5.007 4.340 -0.002 0.000 0.266 69 L C -0.125 176.685 176.870 -0.099 0.000 1.059 69 L CA -1.063 53.704 54.840 -0.122 0.000 0.801 69 L CB 1.300 43.251 42.059 -0.181 0.000 1.223 69 L HN 0.681 nan 8.230 nan 0.000 0.456 70 L N 2.258 123.441 121.223 -0.066 0.000 2.415 70 L HA 0.483 4.822 4.340 -0.002 0.000 0.268 70 L C -1.138 175.722 176.870 -0.016 0.000 0.984 70 L CA -0.175 54.643 54.840 -0.037 0.000 0.853 70 L CB 1.178 43.230 42.059 -0.013 0.000 1.215 70 L HN 0.297 nan 8.230 nan 0.000 0.419 71 L N 4.902 126.115 121.223 -0.017 0.000 2.277 71 L HA 0.624 4.963 4.340 -0.002 0.000 0.284 71 L C 1.164 178.095 176.870 0.101 0.000 1.028 71 L CA -0.227 54.639 54.840 0.042 0.000 0.835 71 L CB 1.412 43.455 42.059 -0.026 0.000 1.215 71 L HN 0.766 nan 8.230 nan 0.000 0.425 72 G N 1.619 110.493 108.800 0.123 0.000 2.356 72 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.296 72 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.296 72 G C 0.711 175.648 174.900 0.062 0.000 1.022 72 G CA 0.739 45.898 45.100 0.099 0.000 0.961 72 G HN 0.766 nan 8.290 nan 0.000 0.510 73 E N -2.547 117.679 120.200 0.044 0.000 4.028 73 E HA -0.173 4.176 4.350 -0.002 0.000 0.343 73 E C 0.671 177.283 176.600 0.020 0.000 0.700 73 E CA 1.738 58.154 56.400 0.027 0.000 1.288 73 E CB -0.716 28.999 29.700 0.025 0.000 1.677 73 E HN 0.665 nan 8.360 nan 0.000 0.424 74 K N 1.174 121.588 120.400 0.024 0.000 2.253 74 K HA 0.335 4.654 4.320 -0.002 0.000 0.277 74 K C -2.451 174.138 176.600 -0.019 0.000 1.053 74 K CA -1.920 54.373 56.287 0.010 0.000 0.892 74 K CB 1.184 33.700 32.500 0.026 0.000 1.102 74 K HN 0.053 nan 8.250 nan 0.000 0.469 75 P HA 0.159 nan 4.420 nan 0.000 0.280 75 P C -0.509 176.744 177.300 -0.077 0.000 1.244 75 P CA -0.427 62.641 63.100 -0.052 0.000 0.784 75 P CB 1.029 32.704 31.700 -0.042 0.000 0.913 76 V N 3.700 123.542 119.914 -0.119 0.000 2.443 76 V HA 0.201 4.320 4.120 -0.002 0.000 0.293 76 V C 0.464 176.431 176.094 -0.212 0.000 1.021 76 V CA -0.373 61.834 62.300 -0.157 0.000 0.848 76 V CB 1.811 33.515 31.823 -0.199 0.000 0.998 76 V HN 0.511 nan 8.190 nan 0.000 0.424 77 T N 4.641 119.045 114.554 -0.251 0.000 2.901 77 T HA 0.385 4.734 4.350 -0.002 0.000 0.301 77 T C -0.071 174.287 174.700 -0.570 0.000 1.012 77 T CA 0.028 61.879 62.100 -0.415 0.000 1.135 77 T CB 1.110 69.667 68.868 -0.517 0.000 0.936 77 T HN 0.366 nan 8.240 nan 0.000 0.539 78 V N 4.991 124.578 119.914 -0.545 0.000 2.417 78 V HA 0.509 4.628 4.120 -0.002 0.000 0.291 78 V C -0.618 175.189 176.094 -0.478 0.000 1.024 78 V CA -0.739 61.284 62.300 -0.462 0.000 0.861 78 V CB 0.782 32.436 31.823 -0.281 0.000 0.985 78 V HN 0.681 nan 8.190 nan 0.000 0.436 79 F N 1.835 121.700 119.950 -0.142 0.000 2.497 79 F HA 0.811 5.337 4.527 -0.002 0.000 0.331 79 F C 0.924 176.646 175.800 -0.130 0.000 1.060 79 F CA -1.265 56.639 58.000 -0.161 0.000 0.989 79 F CB 1.940 40.785 39.000 -0.258 0.000 1.245 79 F HN 0.491 nan 8.300 nan 0.000 0.486 80 G N 2.061 110.917 108.800 0.094 0.000 4.184 80 G HA2 0.560 4.519 3.960 -0.002 0.000 0.282 80 G HA3 0.560 4.519 3.960 -0.002 0.000 0.282 80 G C -1.241 173.628 174.900 -0.050 0.000 1.223 80 G CA -0.134 44.962 45.100 -0.006 0.000 0.773 80 G HN 0.440 nan 8.290 nan 0.000 0.519 81 I N 0.563 121.099 120.570 -0.057 0.000 2.447 81 I HA 0.357 4.526 4.170 -0.002 0.000 0.287 81 I C 1.243 177.332 176.117 -0.047 0.000 1.023 81 I CA -0.926 60.321 61.300 -0.088 0.000 1.083 81 I CB 2.538 40.443 38.000 -0.159 0.000 1.245 81 I HN 0.321 nan 8.210 nan 0.000 0.434 82 R N 4.312 124.786 120.500 -0.043 0.000 2.115 82 R HA 0.030 4.369 4.340 -0.002 0.000 0.226 82 R C 0.699 177.066 176.300 0.113 0.000 1.100 82 R CA 0.914 57.042 56.100 0.046 0.000 0.980 82 R CB 0.183 30.501 30.300 0.031 0.000 0.875 82 R HN 0.636 nan 8.270 nan 0.000 0.445 83 N N 0.436 119.143 118.700 0.012 0.000 2.420 83 N HA 0.108 4.847 4.740 -0.002 0.000 0.249 83 N C -2.123 173.301 175.510 -0.143 0.000 1.033 83 N CA -1.866 51.157 53.050 -0.045 0.000 0.944 83 N CB 1.636 40.091 38.487 -0.053 0.000 1.113 83 N HN -0.068 nan 8.380 nan 0.000 0.502 84 P HA -0.173 nan 4.420 nan 0.000 0.216 84 P C 0.469 177.607 177.300 -0.271 0.000 1.150 84 P CA 1.133 64.023 63.100 -0.351 0.000 0.843 84 P CB 0.236 31.431 31.700 -0.841 0.000 0.787 85 D N -1.104 119.141 120.400 -0.258 0.000 2.271 85 D HA -0.176 4.463 4.640 -0.002 0.000 0.207 85 D C 1.580 177.789 176.300 -0.151 0.000 0.983 85 D CA 0.921 54.816 54.000 -0.175 0.000 0.878 85 D CB -0.080 40.634 40.800 -0.144 0.000 0.920 85 D HN 0.169 nan 8.370 nan 0.000 0.479 86 E N -0.551 119.540 120.200 -0.182 0.000 2.460 86 E HA 0.103 4.452 4.350 -0.002 0.000 0.200 86 E C 0.438 176.837 176.600 -0.335 0.000 1.011 86 E CA -0.106 56.170 56.400 -0.206 0.000 0.912 86 E CB 0.546 30.144 29.700 -0.171 0.000 0.953 86 E HN 0.409 nan 8.360 nan 0.000 0.494 87 I N 4.996 125.298 120.570 -0.446 0.000 2.581 87 I HA -0.004 4.165 4.170 -0.002 0.000 0.285 87 I C -1.815 173.765 176.117 -0.896 0.000 1.129 87 I CA -1.158 59.608 61.300 -0.890 0.000 1.397 87 I CB 0.351 37.621 38.000 -1.217 0.000 1.399 87 I HN -0.250 nan 8.210 nan 0.000 0.537 88 P HA 0.001 nan 4.420 nan 0.000 0.220 88 P C 0.454 177.545 177.300 -0.347 0.000 1.806 88 P CA -0.139 62.669 63.100 -0.487 0.000 0.976 88 P CB -0.182 31.308 31.700 -0.351 0.000 1.952 89 W N 2.008 123.219 121.300 -0.149 0.000 2.318 89 W HA -0.225 4.434 4.660 -0.002 0.000 0.313 89 W C 2.546 179.095 176.519 0.050 0.000 1.221 89 W CA 1.052 58.398 57.345 0.002 0.000 1.266 89 W CB -1.240 28.222 29.460 0.003 0.000 1.150 89 W HN 0.203 nan 8.180 nan 0.000 0.496 90 A N 0.566 123.531 122.820 0.241 0.000 1.986 90 A HA -0.289 4.030 4.320 -0.002 0.000 0.220 90 A C 1.727 179.388 177.584 0.129 0.000 1.171 90 A CA 2.081 54.207 52.037 0.148 0.000 0.640 90 A CB -0.804 18.249 19.000 0.088 0.000 0.811 90 A HN 0.475 nan 8.150 nan 0.000 0.451 91 E N -0.582 119.694 120.200 0.126 0.000 2.110 91 E HA -0.096 4.253 4.350 -0.002 0.000 0.193 91 E C 2.109 178.802 176.600 0.154 0.000 0.988 91 E CA 0.972 57.445 56.400 0.121 0.000 0.804 91 E CB -0.221 29.551 29.700 0.120 0.000 0.745 91 E HN 0.659 nan 8.360 nan 0.000 0.458 92 A N 0.022 122.983 122.820 0.235 0.000 2.132 92 A HA 0.256 4.575 4.320 -0.002 0.000 0.213 92 A C 1.779 179.454 177.584 0.151 0.000 1.154 92 A CA 0.881 53.036 52.037 0.196 0.000 0.753 92 A CB 0.024 19.192 19.000 0.281 0.000 0.826 92 A HN 0.330 nan 8.150 nan 0.000 0.469 93 G N -1.846 107.050 108.800 0.160 0.000 2.131 93 G HA2 0.116 4.075 3.960 -0.002 0.000 0.223 93 G HA3 0.116 4.075 3.960 -0.002 0.000 0.223 93 G C 0.339 175.310 174.900 0.117 0.000 0.990 93 G CA 0.161 45.329 45.100 0.114 0.000 0.671 93 G HN 1.549 nan 8.290 nan 0.000 0.521 94 A N 0.247 123.172 122.820 0.175 0.000 2.475 94 A HA 0.615 4.934 4.320 -0.002 0.000 0.293 94 A C 1.110 178.708 177.584 0.023 0.000 1.252 94 A CA 1.216 53.323 52.037 0.116 0.000 0.920 94 A CB 0.187 19.294 19.000 0.179 0.000 1.125 94 A HN 0.658 nan 8.150 nan 0.000 0.528 95 E N 2.227 122.439 120.200 0.020 0.000 2.076 95 E HA -0.070 4.279 4.350 -0.002 0.000 0.190 95 E C -0.667 175.770 176.600 -0.272 0.000 0.979 95 E CA 0.906 57.244 56.400 -0.103 0.000 0.807 95 E CB 0.019 29.686 29.700 -0.054 0.000 0.761 95 E HN 0.745 nan 8.360 nan 0.000 0.454 96 Y N -0.206 120.001 120.300 -0.155 0.000 2.352 96 Y HA 0.433 4.982 4.550 -0.002 0.000 0.339 96 Y C -0.527 175.170 175.900 -0.339 0.000 0.992 96 Y CA -1.024 56.955 58.100 -0.202 0.000 1.100 96 Y CB 1.930 40.297 38.460 -0.154 0.000 1.192 96 Y HN -0.265 nan 8.280 nan 0.000 0.458 97 V N 4.211 123.943 119.914 -0.303 0.000 2.417 97 V HA 0.355 4.474 4.120 -0.002 0.000 0.291 97 V C -0.499 175.400 176.094 -0.326 0.000 1.024 97 V CA -1.014 60.933 62.300 -0.587 0.000 0.861 97 V CB 1.762 32.904 31.823 -1.135 0.000 0.985 97 V HN 0.536 nan 8.190 nan 0.000 0.436 98 V N 4.136 123.901 119.914 -0.248 0.000 2.368 98 V HA 0.249 4.368 4.120 -0.002 0.000 0.266 98 V C 0.330 176.397 176.094 -0.044 0.000 1.045 98 V CA -0.394 61.850 62.300 -0.093 0.000 0.899 98 V CB 1.275 33.071 31.823 -0.044 0.000 1.006 98 V HN 0.926 nan 8.190 nan 0.000 0.470 99 E N 4.381 124.599 120.200 0.030 0.000 1.893 99 E HA 0.168 4.517 4.350 -0.002 0.000 0.269 99 E C 0.656 177.375 176.600 0.198 0.000 1.129 99 E CA -0.081 56.421 56.400 0.170 0.000 0.904 99 E CB 0.381 30.244 29.700 0.270 0.000 1.077 99 E HN 0.661 nan 8.360 nan 0.000 0.407 100 S N 1.375 117.196 115.700 0.203 0.000 2.624 100 S HA 0.040 4.509 4.470 -0.002 0.000 0.246 100 S C 1.060 175.767 174.600 0.178 0.000 1.072 100 S CA 0.029 58.339 58.200 0.184 0.000 1.045 100 S CB -0.057 63.243 63.200 0.167 0.000 0.851 100 S HN 0.436 nan 8.310 nan 0.000 0.480 101 T N -2.487 112.183 114.554 0.194 0.000 3.054 101 T HA 0.396 4.745 4.350 -0.002 0.000 0.259 101 T C 1.801 176.520 174.700 0.031 0.000 1.092 101 T CA 0.903 63.082 62.100 0.132 0.000 1.121 101 T CB -0.562 68.383 68.868 0.129 0.000 0.912 101 T HN 1.291 nan 8.240 nan 0.000 0.489 102 G N 0.845 109.666 108.800 0.035 0.000 2.159 102 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.256 102 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.256 102 G C 0.723 175.573 174.900 -0.084 0.000 0.977 102 G CA 0.606 45.704 45.100 -0.003 0.000 0.652 102 G HN 1.581 nan 8.290 nan 0.000 0.531 103 V N -3.985 115.785 119.914 -0.240 0.000 3.253 103 V HA 0.739 4.858 4.120 -0.002 0.000 0.320 103 V C 0.488 176.274 176.094 -0.513 0.000 1.442 103 V CA 0.005 62.057 62.300 -0.413 0.000 1.097 103 V CB -0.407 31.069 31.823 -0.578 0.000 1.008 103 V HN 0.382 nan 8.190 nan 0.000 0.463 104 F N 1.026 121.032 119.950 0.094 0.000 2.677 104 F HA 0.359 4.885 4.527 -0.001 0.000 0.388 104 F C 1.731 177.583 175.800 0.086 0.000 1.400 104 F CA -0.130 57.921 58.000 0.085 0.000 1.162 104 F CB 0.112 39.173 39.000 0.101 0.000 1.135 104 F HN 0.150 nan 8.300 nan 0.000 0.516 105 T N -4.089 110.578 114.554 0.189 0.000 3.035 105 T HA -0.028 4.321 4.350 -0.002 0.000 0.268 105 T C 0.438 175.211 174.700 0.122 0.000 1.109 105 T CA 0.437 62.622 62.100 0.142 0.000 1.119 105 T CB -0.203 68.717 68.868 0.087 0.000 0.900 105 T HN -0.083 nan 8.240 nan 0.000 0.503 106 D N 1.805 122.281 120.400 0.127 0.000 2.390 106 D HA 0.168 4.807 4.640 -0.002 0.000 0.249 106 D C 1.129 177.485 176.300 0.093 0.000 1.144 106 D CA -0.191 53.866 54.000 0.094 0.000 0.880 106 D CB 1.393 42.246 40.800 0.088 0.000 1.182 106 D HN 0.288 nan 8.370 nan 0.000 0.451 107 K N 2.102 122.544 120.400 0.070 0.000 2.034 107 K HA -0.276 4.043 4.320 -0.002 0.000 0.214 107 K C 1.092 177.723 176.600 0.052 0.000 1.051 107 K CA 1.589 57.915 56.287 0.065 0.000 0.931 107 K CB 0.176 32.706 32.500 0.049 0.000 0.715 107 K HN 0.182 nan 8.250 nan 0.000 0.446 108 E N 0.680 120.904 120.200 0.040 0.000 2.118 108 E HA -0.150 4.199 4.350 -0.002 0.000 0.195 108 E C 1.847 178.450 176.600 0.005 0.000 0.992 108 E CA 1.481 57.894 56.400 0.021 0.000 0.804 108 E CB 0.031 29.743 29.700 0.020 0.000 0.741 108 E HN 0.365 nan 8.360 nan 0.000 0.458 109 K N -0.191 120.228 120.400 0.031 0.000 2.116 109 K HA 0.094 4.413 4.320 -0.002 0.000 0.203 109 K C 2.079 178.624 176.600 -0.092 0.000 1.052 109 K CA 0.967 57.253 56.287 -0.002 0.000 0.952 109 K CB -0.029 32.566 32.500 0.158 0.000 0.729 109 K HN 0.093 nan 8.250 nan 0.000 0.446 110 A N 1.524 124.362 122.820 0.030 0.000 2.014 110 A HA 0.000 4.319 4.320 -0.002 0.000 0.218 110 A C 2.304 179.893 177.584 0.010 0.000 1.163 110 A CA 1.385 53.460 52.037 0.064 0.000 0.652 110 A CB -0.479 18.626 19.000 0.176 0.000 0.808 110 A HN 0.293 nan 8.150 nan 0.000 0.449 111 A N 0.063 122.881 122.820 -0.004 0.000 2.076 111 A HA 0.128 4.447 4.320 -0.002 0.000 0.220 111 A C 2.354 179.908 177.584 -0.050 0.000 1.160 111 A CA 1.764 53.800 52.037 -0.001 0.000 0.653 111 A CB -0.833 18.166 19.000 -0.001 0.000 0.801 111 A HN 1.078 nan 8.150 nan 0.000 0.455 112 A N -0.719 122.000 122.820 -0.169 0.000 1.986 112 A HA -0.253 4.066 4.320 -0.002 0.000 0.220 112 A C 1.880 179.374 177.584 -0.150 0.000 1.171 112 A CA 1.679 53.580 52.037 -0.227 0.000 0.640 112 A CB -0.951 17.807 19.000 -0.402 0.000 0.811 112 A HN 0.697 nan 8.150 nan 0.000 0.451 113 H N -0.277 118.829 119.070 0.059 0.000 2.521 113 H HA -0.000 4.555 4.556 -0.002 0.000 0.286 113 H C 1.889 177.313 175.328 0.160 0.000 1.034 113 H CA 1.303 57.475 56.048 0.207 0.000 1.278 113 H CB -0.249 29.585 29.762 0.119 0.000 1.386 113 H HN 0.493 nan 8.280 nan 0.000 0.567 114 L N 0.381 121.692 121.223 0.147 0.000 2.109 114 L HA -0.133 4.206 4.340 -0.002 0.000 0.207 114 L C 2.340 179.252 176.870 0.071 0.000 1.086 114 L CA 0.979 55.871 54.840 0.086 0.000 0.760 114 L CB -0.297 41.785 42.059 0.038 0.000 0.910 114 L HN 0.118 nan 8.230 nan 0.000 0.437 115 K N 0.399 120.826 120.400 0.044 0.000 2.211 115 K HA -0.112 4.207 4.320 -0.002 0.000 0.204 115 K C 1.942 178.556 176.600 0.023 0.000 1.047 115 K CA 1.246 57.541 56.287 0.014 0.000 0.935 115 K CB -0.354 32.133 32.500 -0.021 0.000 0.728 115 K HN 0.395 nan 8.250 nan 0.000 0.452 116 G N -0.480 108.363 108.800 0.073 0.000 2.813 116 G HA2 0.125 4.084 3.960 -0.002 0.000 0.209 116 G HA3 0.125 4.084 3.960 -0.002 0.000 0.209 116 G C 0.856 175.826 174.900 0.116 0.000 1.150 116 G CA 0.475 45.608 45.100 0.054 0.000 0.785 116 G HN 0.416 nan 8.290 nan 0.000 0.535 117 G N -1.440 107.437 108.800 0.128 0.000 2.211 117 G HA2 0.163 4.122 3.960 -0.002 0.000 0.201 117 G HA3 0.163 4.122 3.960 -0.002 0.000 0.201 117 G C 0.548 175.506 174.900 0.096 0.000 0.997 117 G CA 0.136 45.296 45.100 0.101 0.000 0.652 117 G HN 1.203 nan 8.290 nan 0.000 0.500 118 A N 0.169 123.065 122.820 0.126 0.000 2.386 118 A HA 0.676 4.995 4.320 -0.002 0.000 0.248 118 A C 1.320 178.864 177.584 -0.066 0.000 1.082 118 A CA 0.765 52.787 52.037 -0.026 0.000 0.789 118 A CB 0.484 19.363 19.000 -0.201 0.000 1.025 118 A HN 0.128 nan 8.150 nan 0.000 0.490 119 K N 0.072 120.375 120.400 -0.160 0.000 2.348 119 K HA 0.183 4.502 4.320 -0.002 0.000 0.194 119 K C -0.233 176.252 176.600 -0.193 0.000 1.052 119 K CA 0.819 57.006 56.287 -0.167 0.000 1.004 119 K CB 0.187 32.560 32.500 -0.210 0.000 0.873 119 K HN 0.556 nan 8.250 nan 0.000 0.523 120 K N 0.080 120.313 120.400 -0.278 0.000 2.469 120 K HA 0.446 4.765 4.320 -0.002 0.000 0.254 120 K C -1.380 175.165 176.600 -0.091 0.000 0.939 120 K CA -0.520 55.660 56.287 -0.178 0.000 0.812 120 K CB 2.902 35.229 32.500 -0.288 0.000 1.301 120 K HN -0.310 nan 8.250 nan 0.000 0.433 121 V N 2.486 122.404 119.914 0.007 0.000 2.483 121 V HA 0.460 4.579 4.120 -0.002 0.000 0.297 121 V C -1.007 175.130 176.094 0.072 0.000 1.027 121 V CA -0.939 61.372 62.300 0.018 0.000 0.855 121 V CB 1.889 33.761 31.823 0.083 0.000 0.995 121 V HN 0.453 nan 8.190 nan 0.000 0.424 122 V N 6.373 126.315 119.914 0.046 0.000 2.357 122 V HA 0.455 4.574 4.120 -0.002 0.000 0.284 122 V C 0.041 176.182 176.094 0.079 0.000 1.018 122 V CA -0.380 61.959 62.300 0.065 0.000 0.841 122 V CB 1.603 33.437 31.823 0.018 0.000 0.991 122 V HN 0.692 nan 8.190 nan 0.000 0.437 123 I N 4.559 125.200 120.570 0.119 0.000 2.379 123 I HA 0.121 4.290 4.170 -0.002 0.000 0.290 123 I C 1.273 177.493 176.117 0.170 0.000 1.063 123 I CA 0.118 61.506 61.300 0.147 0.000 1.351 123 I CB 1.483 39.573 38.000 0.150 0.000 1.410 123 I HN 0.734 nan 8.210 nan 0.000 0.505 124 S N 5.155 120.973 115.700 0.196 0.000 2.967 124 S HA 0.504 4.973 4.470 -0.002 0.000 0.254 124 S C 0.213 175.002 174.600 0.315 0.000 1.089 124 S CA -0.251 58.144 58.200 0.326 0.000 1.183 124 S CB -0.403 62.986 63.200 0.316 0.000 0.848 124 S HN 0.742 nan 8.310 nan 0.000 0.477 125 A N 0.565 123.518 122.820 0.222 0.000 2.586 125 A HA 0.743 5.062 4.320 -0.002 0.000 0.291 125 A C -3.330 174.310 177.584 0.093 0.000 1.062 125 A CA -1.624 50.476 52.037 0.106 0.000 0.666 125 A CB 0.250 19.288 19.000 0.063 0.000 1.281 125 A HN 0.288 nan 8.150 nan 0.000 0.421 126 P HA 0.320 nan 4.420 nan 0.000 0.269 126 P C -0.311 177.010 177.300 0.035 0.000 1.215 126 P CA 0.203 63.322 63.100 0.032 0.000 0.780 126 P CB 0.919 32.621 31.700 0.003 0.000 0.898 127 S N 0.491 116.207 115.700 0.026 0.000 2.542 127 S HA 0.305 4.774 4.470 -0.002 0.000 0.293 127 S C 0.969 175.575 174.600 0.010 0.000 1.089 127 S CA -0.765 57.453 58.200 0.030 0.000 0.961 127 S CB 0.937 64.164 63.200 0.044 0.000 1.062 127 S HN 0.444 nan 8.310 nan 0.000 0.483 128 K N 1.773 122.182 120.400 0.014 0.000 2.217 128 K HA -0.002 4.317 4.320 -0.002 0.000 0.202 128 K C 0.307 176.907 176.600 -0.001 0.000 1.051 128 K CA 1.796 58.085 56.287 0.004 0.000 0.952 128 K CB -0.168 32.337 32.500 0.008 0.000 0.736 128 K HN 0.637 nan 8.250 nan 0.000 0.453 129 D N 0.065 120.469 120.400 0.007 0.000 2.348 129 D HA 0.143 4.782 4.640 -0.002 0.000 0.283 129 D C 0.339 176.640 176.300 0.001 0.000 1.096 129 D CA -0.080 53.922 54.000 0.003 0.000 0.863 129 D CB -0.283 40.524 40.800 0.011 0.000 1.465 129 D HN 0.227 nan 8.370 nan 0.000 0.515 130 A N 1.532 124.362 122.820 0.016 0.000 2.462 130 A HA 0.480 4.799 4.320 -0.002 0.000 0.243 130 A C -2.355 175.213 177.584 -0.026 0.000 1.076 130 A CA -0.764 51.288 52.037 0.024 0.000 0.773 130 A CB -0.267 18.769 19.000 0.059 0.000 1.010 130 A HN 0.007 nan 8.150 nan 0.000 0.493 131 P HA 0.155 nan 4.420 nan 0.000 0.267 131 P C -0.430 176.626 177.300 -0.406 0.000 1.209 131 P CA 0.566 63.529 63.100 -0.229 0.000 0.763 131 P CB 0.417 32.020 31.700 -0.161 0.000 0.816 132 M N 3.403 122.705 119.600 -0.496 0.000 2.318 132 M HA 0.490 4.969 4.480 -0.002 0.000 0.347 132 M C -0.579 175.314 176.300 -0.680 0.000 1.175 132 M CA -0.082 54.979 55.300 -0.398 0.000 1.075 132 M CB 0.774 33.271 32.600 -0.171 0.000 1.614 132 M HN 0.188 nan 8.290 nan 0.000 0.456 133 F N 0.642 120.610 119.950 0.030 0.000 2.578 133 F HA 0.618 5.144 4.527 -0.002 0.000 0.311 133 F C -0.596 175.194 175.800 -0.018 0.000 1.094 133 F CA -0.977 57.024 58.000 0.001 0.000 0.923 133 F CB 1.815 40.809 39.000 -0.010 0.000 1.230 133 F HN 0.133 nan 8.300 nan 0.000 0.450 134 V N 1.873 121.886 119.914 0.165 0.000 2.483 134 V HA 0.273 4.392 4.120 -0.002 0.000 0.297 134 V C -0.395 175.714 176.094 0.025 0.000 1.027 134 V CA -1.061 61.282 62.300 0.072 0.000 0.855 134 V CB 1.558 33.409 31.823 0.047 0.000 0.995 134 V HN 0.922 nan 8.190 nan 0.000 0.424 135 C N 4.161 123.447 119.300 -0.023 0.000 2.611 135 C HA 0.448 4.907 4.460 -0.002 0.000 0.416 135 C C 1.759 176.725 174.990 -0.039 0.000 1.366 135 C CA 1.277 60.255 59.018 -0.067 0.000 1.761 135 C CB -0.563 27.126 27.740 -0.085 0.000 2.619 135 C HN 1.406 nan 8.230 nan 0.000 0.606 136 G N 2.170 110.941 108.800 -0.048 0.000 2.199 136 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.254 136 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.254 136 G C 0.378 175.271 174.900 -0.012 0.000 0.982 136 G CA 0.516 45.601 45.100 -0.025 0.000 0.632 136 G HN 0.671 nan 8.290 nan 0.000 0.529 137 V N 0.251 120.162 119.914 -0.005 0.000 3.058 137 V HA 0.258 4.377 4.120 -0.002 0.000 0.233 137 V C 1.381 177.493 176.094 0.030 0.000 1.255 137 V CA 1.649 63.958 62.300 0.014 0.000 1.267 137 V CB 0.475 32.310 31.823 0.020 0.000 1.049 137 V HN 0.735 nan 8.190 nan 0.000 0.486 138 N N 0.170 118.902 118.700 0.053 0.000 2.162 138 N HA -0.050 4.689 4.740 -0.002 0.000 0.232 138 N C 1.166 176.756 175.510 0.133 0.000 1.361 138 N CA 0.562 53.677 53.050 0.108 0.000 0.786 138 N CB -0.113 38.469 38.487 0.158 0.000 1.290 138 N HN 0.503 nan 8.380 nan 0.000 0.505 139 E N 0.722 120.885 120.200 -0.063 0.000 2.265 139 E HA -0.190 4.159 4.350 -0.002 0.000 0.196 139 E C 0.013 176.292 176.600 -0.534 0.000 0.996 139 E CA 1.086 57.255 56.400 -0.385 0.000 0.832 139 E CB -0.293 29.059 29.700 -0.581 0.000 0.756 139 E HN 0.219 nan 8.360 nan 0.000 0.491 140 D N 0.360 120.616 120.400 -0.241 0.000 2.348 140 D HA -0.031 4.608 4.640 -0.002 0.000 0.216 140 D C 1.353 177.690 176.300 0.061 0.000 0.970 140 D CA 0.524 54.511 54.000 -0.022 0.000 0.889 140 D CB 0.183 41.005 40.800 0.037 0.000 0.912 140 D HN -0.004 nan 8.370 nan 0.000 0.524 141 K N -0.275 120.170 120.400 0.076 0.000 2.366 141 K HA -0.070 4.249 4.320 -0.002 0.000 0.198 141 K C 0.301 176.998 176.600 0.161 0.000 1.044 141 K CA -0.060 56.334 56.287 0.178 0.000 0.973 141 K CB -0.381 32.316 32.500 0.328 0.000 0.767 141 K HN 0.335 nan 8.250 nan 0.000 0.475 142 Y N 2.474 122.630 120.300 -0.240 0.000 2.597 142 Y HA -0.039 4.510 4.550 -0.002 0.000 0.336 142 Y C 0.208 176.077 175.900 -0.052 0.000 1.216 142 Y CA 0.063 57.954 58.100 -0.348 0.000 1.463 142 Y CB 0.518 38.583 38.460 -0.659 0.000 1.303 142 Y HN -0.006 nan 8.280 nan 0.000 0.576 143 T N 1.372 115.369 114.554 -0.929 0.000 2.893 143 T HA 0.264 4.613 4.350 -0.002 0.000 0.293 143 T C 0.597 174.703 174.700 -0.990 0.000 1.027 143 T CA -0.609 61.084 62.100 -0.680 0.000 0.988 143 T CB 1.553 70.256 68.868 -0.274 0.000 1.043 143 T HN 0.619 nan 8.240 nan 0.000 0.461 144 S N 1.247 116.650 115.700 -0.495 0.000 2.420 144 S HA -0.155 4.314 4.470 -0.002 0.000 0.237 144 S C 1.784 176.294 174.600 -0.150 0.000 1.023 144 S CA 1.748 59.818 58.200 -0.216 0.000 0.991 144 S CB -0.478 62.692 63.200 -0.051 0.000 0.792 144 S HN 0.941 nan 8.310 nan 0.000 0.488 145 D N 0.521 120.821 120.400 -0.167 0.000 2.348 145 D HA -0.064 4.575 4.640 -0.002 0.000 0.216 145 D C 0.339 176.600 176.300 -0.064 0.000 0.970 145 D CA 0.317 54.265 54.000 -0.087 0.000 0.889 145 D CB -0.206 40.552 40.800 -0.070 0.000 0.912 145 D HN 0.273 nan 8.370 nan 0.000 0.524 146 I N 2.072 122.575 120.570 -0.113 0.000 2.325 146 I HA 0.082 4.251 4.170 -0.002 0.000 0.291 146 I C 0.372 176.565 176.117 0.126 0.000 1.019 146 I CA -0.237 61.070 61.300 0.011 0.000 1.302 146 I CB 1.460 39.483 38.000 0.039 0.000 1.401 146 I HN -0.226 nan 8.210 nan 0.000 0.485 147 D N 5.530 125.996 120.400 0.111 0.000 2.423 147 D HA 0.276 4.915 4.640 -0.002 0.000 0.208 147 D C 0.472 176.845 176.300 0.121 0.000 1.068 147 D CA 0.747 54.809 54.000 0.105 0.000 0.860 147 D CB 1.071 41.897 40.800 0.043 0.000 0.992 147 D HN 0.380 nan 8.370 nan 0.000 0.504 148 I N 1.624 122.279 120.570 0.142 0.000 2.418 148 I HA 0.288 4.457 4.170 -0.002 0.000 0.287 148 I C -0.327 175.903 176.117 0.188 0.000 1.008 148 I CA -1.002 60.382 61.300 0.140 0.000 1.104 148 I CB 2.136 40.200 38.000 0.106 0.000 1.264 148 I HN -0.304 nan 8.210 nan 0.000 0.438 149 V N 1.937 121.975 119.914 0.206 0.000 3.141 149 V HA 0.774 4.893 4.120 -0.002 0.000 0.312 149 V C -0.499 175.705 176.094 0.183 0.000 1.157 149 V CA -0.674 61.781 62.300 0.258 0.000 1.041 149 V CB 1.968 34.040 31.823 0.415 0.000 1.071 149 V HN 0.689 nan 8.190 nan 0.000 0.441 150 S N 0.613 116.410 115.700 0.162 0.000 2.502 150 S HA 0.470 4.939 4.470 -0.002 0.000 0.304 150 S C 0.027 174.714 174.600 0.144 0.000 1.097 150 S CA -0.452 57.823 58.200 0.125 0.000 1.045 150 S CB 1.362 64.603 63.200 0.068 0.000 1.019 150 S HN 0.968 nan 8.310 nan 0.000 0.481 151 N N 3.285 122.078 118.700 0.156 0.000 2.313 151 N HA 0.417 5.156 4.740 -0.002 0.000 0.207 151 N C 0.687 176.347 175.510 0.249 0.000 1.141 151 N CA 0.771 53.905 53.050 0.140 0.000 0.830 151 N CB -0.228 38.245 38.487 -0.023 0.000 1.008 151 N HN 1.011 nan 8.380 nan 0.000 0.481 152 A N -0.669 122.265 122.820 0.190 0.000 5.949 152 A HA -0.199 4.120 4.320 -0.002 0.000 0.275 152 A C 0.334 178.021 177.584 0.172 0.000 2.055 152 A CA 0.808 52.931 52.037 0.144 0.000 0.713 152 A CB -2.061 16.999 19.000 0.100 0.000 1.146 152 A HN 0.793 nan 8.150 nan 0.000 0.370 153 S N -1.577 114.156 115.700 0.055 0.000 2.704 153 S HA 0.527 4.996 4.470 -0.002 0.000 0.305 153 S C 1.345 175.872 174.600 -0.122 0.000 1.107 153 S CA 0.178 58.298 58.200 -0.134 0.000 0.993 153 S CB 1.042 64.190 63.200 -0.087 0.000 1.110 153 S HN 2.380 nan 8.310 nan 0.000 0.534 154 C N -0.012 119.116 119.300 -0.287 0.000 2.429 154 C HA -0.009 4.450 4.460 -0.002 0.000 0.277 154 C C 2.493 177.457 174.990 -0.043 0.000 1.262 154 C CA 1.259 60.275 59.018 -0.003 0.000 1.733 154 C CB -2.263 25.552 27.740 0.125 0.000 2.010 154 C HN 0.897 nan 8.230 nan 0.000 0.483 155 T N 1.400 115.939 114.554 -0.026 0.000 2.746 155 T HA -0.133 4.216 4.350 -0.002 0.000 0.267 155 T C 1.869 176.449 174.700 -0.201 0.000 1.039 155 T CA 2.444 64.430 62.100 -0.190 0.000 1.142 155 T CB -0.689 68.197 68.868 0.030 0.000 0.866 155 T HN 0.705 nan 8.240 nan 0.000 0.444 156 T N 2.276 116.777 114.554 -0.087 0.000 2.821 156 T HA -0.058 4.291 4.350 -0.002 0.000 0.267 156 T C 1.977 176.644 174.700 -0.056 0.000 1.046 156 T CA 0.705 62.769 62.100 -0.060 0.000 1.139 156 T CB -0.290 68.566 68.868 -0.020 0.000 0.871 156 T HN 0.365 nan 8.240 nan 0.000 0.454 157 N N 0.413 119.099 118.700 -0.023 0.000 2.309 157 N HA -0.084 4.655 4.740 -0.002 0.000 0.182 157 N C 2.099 177.565 175.510 -0.074 0.000 1.018 157 N CA 0.803 53.859 53.050 0.009 0.000 0.876 157 N CB -0.232 38.335 38.487 0.134 0.000 0.972 157 N HN 0.404 nan 8.380 nan 0.000 0.434 158 C N 0.142 119.300 119.300 -0.236 0.000 2.505 158 C HA 0.115 4.574 4.460 -0.002 0.000 0.279 158 C C 2.605 177.483 174.990 -0.187 0.000 1.316 158 C CA 0.003 58.835 59.018 -0.311 0.000 1.720 158 C CB -1.034 26.179 27.740 -0.877 0.000 2.050 158 C HN 0.326 nan 8.230 nan 0.000 0.493 159 L N 2.238 123.349 121.223 -0.185 0.000 2.072 159 L HA 0.210 4.549 4.340 -0.002 0.000 0.205 159 L C 2.632 179.473 176.870 -0.048 0.000 1.079 159 L CA 2.442 57.224 54.840 -0.096 0.000 0.752 159 L CB -1.160 40.846 42.059 -0.089 0.000 0.906 159 L HN 0.369 nan 8.230 nan 0.000 0.436 160 A N 0.315 123.108 122.820 -0.045 0.000 1.873 160 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 160 A C 0.146 177.727 177.584 -0.006 0.000 1.193 160 A CA 2.137 54.161 52.037 -0.021 0.000 0.629 160 A CB -2.114 16.878 19.000 -0.014 0.000 0.826 160 A HN 0.440 nan 8.150 nan 0.000 0.447 161 P HA -0.139 nan 4.420 nan 0.000 0.215 161 P C 1.711 179.018 177.300 0.012 0.000 1.153 161 P CA 1.026 64.131 63.100 0.008 0.000 0.853 161 P CB -0.100 31.608 31.700 0.014 0.000 0.788 162 L N -0.195 121.038 121.223 0.017 0.000 2.017 162 L HA -0.106 4.234 4.340 -0.002 0.000 0.208 162 L C 2.207 179.093 176.870 0.027 0.000 1.073 162 L CA 2.178 57.034 54.840 0.026 0.000 0.745 162 L CB -1.596 40.494 42.059 0.051 0.000 0.894 162 L HN -0.117 nan 8.230 nan 0.000 0.432 163 A N -0.303 122.531 122.820 0.025 0.000 1.902 163 A HA -0.285 4.034 4.320 -0.002 0.000 0.217 163 A C 2.461 180.083 177.584 0.062 0.000 1.181 163 A CA 2.067 54.125 52.037 0.036 0.000 0.623 163 A CB -0.718 18.284 19.000 0.003 0.000 0.818 163 A HN 0.573 nan 8.150 nan 0.000 0.443 164 K N -0.213 120.213 120.400 0.043 0.000 2.032 164 K HA -0.130 4.189 4.320 -0.002 0.000 0.209 164 K C 1.805 178.427 176.600 0.038 0.000 1.048 164 K CA 1.878 58.200 56.287 0.057 0.000 0.927 164 K CB -0.355 32.162 32.500 0.028 0.000 0.712 164 K HN 0.219 nan 8.250 nan 0.000 0.441 165 V N 1.846 121.762 119.914 0.003 0.000 2.261 165 V HA -0.271 3.848 4.120 -0.002 0.000 0.246 165 V C 2.454 178.517 176.094 -0.051 0.000 1.047 165 V CA 1.531 63.803 62.300 -0.046 0.000 1.015 165 V CB -0.415 31.374 31.823 -0.056 0.000 0.642 165 V HN 0.354 nan 8.190 nan 0.000 0.446 166 I N 0.025 120.621 120.570 0.043 0.000 2.226 166 I HA -0.236 3.933 4.170 -0.002 0.000 0.245 166 I C 2.427 178.633 176.117 0.149 0.000 1.100 166 I CA 2.129 63.527 61.300 0.164 0.000 1.374 166 I CB -1.446 36.670 38.000 0.193 0.000 1.057 166 I HN 0.462 nan 8.210 nan 0.000 0.413 167 H N 1.347 120.427 119.070 0.017 0.000 2.363 167 H HA -0.117 4.437 4.556 -0.002 0.000 0.301 167 H C 1.693 176.991 175.328 -0.050 0.000 1.074 167 H CA 1.747 57.799 56.048 0.007 0.000 1.354 167 H CB 0.023 29.788 29.762 0.006 0.000 1.397 167 H HN 0.192 nan 8.280 nan 0.000 0.516 168 D N -0.441 119.863 120.400 -0.160 0.000 2.178 168 D HA -0.116 4.523 4.640 -0.002 0.000 0.202 168 D C 1.637 177.744 176.300 -0.321 0.000 0.974 168 D CA 0.759 54.610 54.000 -0.248 0.000 0.841 168 D CB -0.078 40.631 40.800 -0.152 0.000 0.953 168 D HN 0.464 nan 8.370 nan 0.000 0.478 169 N N -0.767 117.666 118.700 -0.445 0.000 2.336 169 N HA -0.010 4.729 4.740 -0.002 0.000 0.177 169 N C 0.866 175.834 175.510 -0.904 0.000 1.018 169 N CA 0.704 53.260 53.050 -0.824 0.000 0.878 169 N CB 0.242 37.910 38.487 -1.364 0.000 0.997 169 N HN 0.202 nan 8.380 nan 0.000 0.433 170 F N -0.630 119.290 119.950 -0.051 0.000 2.834 170 F HA 0.377 4.903 4.527 -0.001 0.000 0.332 170 F C 0.877 176.669 175.800 -0.013 0.000 1.056 170 F CA -0.155 57.831 58.000 -0.024 0.000 1.178 170 F CB 0.252 39.254 39.000 0.003 0.000 1.037 170 F HN -0.141 nan 8.300 nan 0.000 0.580 171 G N 2.420 111.279 108.800 0.098 0.000 3.439 171 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.684 171 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.684 171 G C -0.672 174.393 174.900 0.275 0.000 1.005 171 G CA -0.868 44.301 45.100 0.115 0.000 0.837 171 G HN 0.202 nan 8.290 nan 0.000 0.470 172 I N 3.418 124.262 120.570 0.458 0.000 2.337 172 I HA 0.238 4.407 4.170 -0.002 0.000 0.291 172 I C 1.702 177.916 176.117 0.161 0.000 1.046 172 I CA -0.634 60.811 61.300 0.242 0.000 1.324 172 I CB 0.944 39.027 38.000 0.138 0.000 1.409 172 I HN 0.510 nan 8.210 nan 0.000 0.494 173 I N 5.225 125.872 120.570 0.128 0.000 2.480 173 I HA -0.039 4.130 4.170 -0.002 0.000 0.251 173 I C 0.724 176.878 176.117 0.063 0.000 1.124 173 I CA 0.831 62.185 61.300 0.090 0.000 1.444 173 I CB 0.163 38.212 38.000 0.082 0.000 1.098 173 I HN 0.686 nan 8.210 nan 0.000 0.428 174 E N -0.202 120.043 120.200 0.075 0.000 2.389 174 E HA 0.548 4.897 4.350 -0.002 0.000 0.281 174 E C -1.026 175.623 176.600 0.082 0.000 1.072 174 E CA -0.947 55.489 56.400 0.060 0.000 0.845 174 E CB 1.366 31.099 29.700 0.054 0.000 1.239 174 E HN -0.017 nan 8.360 nan 0.000 0.434 175 G N 1.186 110.021 108.800 0.058 0.000 2.733 175 G HA2 0.592 4.551 3.960 -0.002 0.000 0.297 175 G HA3 0.592 4.551 3.960 -0.002 0.000 0.297 175 G C -1.662 173.263 174.900 0.041 0.000 1.422 175 G CA -0.839 44.296 45.100 0.059 0.000 0.942 175 G HN 0.370 nan 8.290 nan 0.000 0.510 176 L N 1.936 123.184 121.223 0.042 0.000 2.381 176 L HA 0.622 4.961 4.340 -0.002 0.000 0.274 176 L C -0.071 176.807 176.870 0.012 0.000 0.988 176 L CA -0.678 54.178 54.840 0.028 0.000 0.824 176 L CB 2.234 44.321 42.059 0.047 0.000 1.263 176 L HN 0.545 nan 8.230 nan 0.000 0.410 177 M N 2.574 122.174 119.600 0.001 0.000 2.508 177 M HA 0.591 5.070 4.480 -0.002 0.000 0.327 177 M C -1.297 175.002 176.300 -0.001 0.000 1.160 177 M CA -0.039 55.259 55.300 -0.003 0.000 0.980 177 M CB 2.137 34.730 32.600 -0.012 0.000 1.693 177 M HN 0.495 nan 8.290 nan 0.000 0.452 178 T N 2.105 116.667 114.554 0.014 0.000 2.881 178 T HA 0.404 4.753 4.350 -0.002 0.000 0.290 178 T C -1.019 173.715 174.700 0.056 0.000 1.000 178 T CA -0.410 61.713 62.100 0.039 0.000 0.978 178 T CB 1.763 70.700 68.868 0.115 0.000 0.997 178 T HN 0.729 nan 8.240 nan 0.000 0.443 179 T N 2.236 116.837 114.554 0.078 0.000 2.807 179 T HA 0.577 4.926 4.350 -0.002 0.000 0.279 179 T C -0.734 174.063 174.700 0.162 0.000 0.993 179 T CA -0.476 61.700 62.100 0.126 0.000 0.970 179 T CB 0.636 69.629 68.868 0.207 0.000 0.950 179 T HN 0.323 nan 8.240 nan 0.000 0.441 180 V N 7.082 127.063 119.914 0.112 0.000 2.318 180 V HA 0.358 4.477 4.120 -0.002 0.000 0.271 180 V C 0.113 176.262 176.094 0.091 0.000 1.030 180 V CA -0.775 61.599 62.300 0.123 0.000 0.844 180 V CB 0.458 32.296 31.823 0.025 0.000 1.015 180 V HN 0.809 nan 8.190 nan 0.000 0.460 181 H N 3.510 122.602 119.070 0.037 0.000 2.472 181 H HA 0.711 5.266 4.556 -0.002 0.000 0.338 181 H C 0.081 175.405 175.328 -0.006 0.000 1.133 181 H CA -0.156 55.889 56.048 -0.005 0.000 1.216 181 H CB 2.141 31.915 29.762 0.021 0.000 1.497 181 H HN 0.696 nan 8.280 nan 0.000 0.500 182 A N 4.664 127.493 122.820 0.016 0.000 2.346 182 A HA 0.289 4.608 4.320 -0.002 0.000 0.252 182 A C 0.818 178.542 177.584 0.232 0.000 1.089 182 A CA -0.458 51.623 52.037 0.072 0.000 0.797 182 A CB -0.189 18.781 19.000 -0.051 0.000 1.047 182 A HN 0.749 nan 8.150 nan 0.000 0.494 183 I N -0.827 119.808 120.570 0.108 0.000 2.938 183 I HA 0.557 4.726 4.170 -0.002 0.000 0.285 183 I C 0.387 176.563 176.117 0.098 0.000 1.182 183 I CA 0.114 61.466 61.300 0.088 0.000 1.388 183 I CB 0.697 38.717 38.000 0.033 0.000 1.390 183 I HN 0.735 nan 8.210 nan 0.000 0.600 184 T N 0.769 115.365 114.554 0.070 0.000 2.838 184 T HA 0.630 4.979 4.350 -0.002 0.000 0.292 184 T C 0.795 175.519 174.700 0.040 0.000 1.113 184 T CA -0.334 61.806 62.100 0.066 0.000 1.008 184 T CB 1.406 70.313 68.868 0.065 0.000 1.259 184 T HN 0.790 nan 8.240 nan 0.000 0.520 185 A N 0.787 123.631 122.820 0.039 0.000 1.986 185 A HA -0.058 4.261 4.320 -0.002 0.000 0.220 185 A C 2.357 179.953 177.584 0.020 0.000 1.171 185 A CA 2.652 54.707 52.037 0.031 0.000 0.640 185 A CB -1.832 17.188 19.000 0.033 0.000 0.811 185 A HN 1.253 nan 8.150 nan 0.000 0.451 186 T N -2.301 112.260 114.554 0.011 0.000 3.072 186 T HA 0.032 4.381 4.350 -0.002 0.000 0.266 186 T C 0.964 175.670 174.700 0.011 0.000 1.127 186 T CA 0.621 62.724 62.100 0.005 0.000 1.107 186 T CB -0.266 68.598 68.868 -0.006 0.000 0.910 186 T HN 0.625 nan 8.240 nan 0.000 0.513 187 Q N 0.775 120.585 119.800 0.016 0.000 2.414 187 Q HA 0.392 4.731 4.340 -0.002 0.000 0.206 187 Q C -0.274 175.744 176.000 0.030 0.000 1.058 187 Q CA -0.477 55.341 55.803 0.024 0.000 1.025 187 Q CB 0.549 29.303 28.738 0.026 0.000 1.196 187 Q HN 0.171 nan 8.270 nan 0.000 0.586 188 K N 0.617 121.041 120.400 0.039 0.000 2.259 188 K HA 0.206 4.525 4.320 -0.002 0.000 0.249 188 K C 0.741 177.380 176.600 0.065 0.000 0.942 188 K CA -0.238 56.076 56.287 0.044 0.000 0.816 188 K CB 1.749 34.272 32.500 0.038 0.000 1.155 188 K HN 0.773 nan 8.250 nan 0.000 0.428 189 T N -2.271 112.325 114.554 0.070 0.000 2.821 189 T HA -0.037 4.312 4.350 -0.002 0.000 0.267 189 T C 1.230 176.012 174.700 0.135 0.000 1.046 189 T CA 0.808 62.970 62.100 0.105 0.000 1.139 189 T CB -0.326 68.595 68.868 0.089 0.000 0.871 189 T HN 0.443 nan 8.240 nan 0.000 0.454 190 V N -1.959 118.005 119.914 0.083 0.000 3.130 190 V HA 0.556 4.675 4.120 -0.002 0.000 0.310 190 V C -1.547 174.571 176.094 0.040 0.000 1.158 190 V CA -1.610 60.726 62.300 0.060 0.000 1.029 190 V CB 1.691 33.525 31.823 0.019 0.000 1.057 190 V HN -0.062 nan 8.190 nan 0.000 0.436 191 D N 2.441 122.857 120.400 0.026 0.000 2.518 191 D HA 0.422 5.061 4.640 -0.002 0.000 0.270 191 D C 0.450 176.746 176.300 -0.006 0.000 1.338 191 D CA 1.615 55.622 54.000 0.011 0.000 0.983 191 D CB 0.387 41.184 40.800 -0.005 0.000 1.126 191 D HN 1.096 nan 8.370 nan 0.000 0.543 192 G N 1.892 110.690 108.800 -0.003 0.000 2.816 192 G HA2 0.612 4.572 3.960 -0.002 0.000 0.288 192 G HA3 0.612 4.572 3.960 -0.002 0.000 0.288 192 G C -2.822 172.061 174.900 -0.029 0.000 1.334 192 G CA -1.396 43.696 45.100 -0.015 0.000 0.978 192 G HN 0.121 nan 8.290 nan 0.000 0.493 193 P HA 0.350 nan 4.420 nan 0.000 0.276 193 P C -0.489 176.806 177.300 -0.008 0.000 1.235 193 P CA 0.047 63.120 63.100 -0.046 0.000 0.772 193 P CB 1.546 33.221 31.700 -0.042 0.000 0.871 194 S N 1.765 117.471 115.700 0.011 0.000 2.440 194 S HA 0.176 4.645 4.470 -0.002 0.000 0.142 194 S C 1.106 175.813 174.600 0.178 0.000 1.578 194 S CA -0.321 57.925 58.200 0.076 0.000 1.260 194 S CB -0.389 62.864 63.200 0.087 0.000 1.407 194 S HN 0.214 nan 8.310 nan 0.000 0.392 195 S N 2.132 117.922 115.700 0.150 0.000 2.392 195 S HA -0.123 4.346 4.470 -0.002 0.000 0.232 195 S C 1.643 176.421 174.600 0.297 0.000 1.041 195 S CA 1.463 59.818 58.200 0.258 0.000 1.026 195 S CB -0.117 63.173 63.200 0.150 0.000 0.845 195 S HN 0.513 nan 8.310 nan 0.000 0.465 196 K N 0.805 121.302 120.400 0.160 0.000 2.444 196 K HA 0.175 4.494 4.320 -0.002 0.000 0.193 196 K C -0.179 176.453 176.600 0.053 0.000 1.024 196 K CA 0.291 56.624 56.287 0.077 0.000 1.077 196 K CB 0.266 32.789 32.500 0.038 0.000 0.833 196 K HN 0.185 nan 8.250 nan 0.000 0.517 197 D N -1.238 119.247 120.400 0.141 0.000 2.634 197 D HA 0.037 4.676 4.640 -0.002 0.000 0.236 197 D C -0.056 176.391 176.300 0.246 0.000 1.323 197 D CA -0.363 53.700 54.000 0.104 0.000 0.884 197 D CB -0.325 40.504 40.800 0.048 0.000 1.496 197 D HN -0.205 nan 8.370 nan 0.000 0.525 198 W N 2.188 123.483 121.300 -0.008 0.000 2.318 198 W HA -0.102 4.556 4.660 -0.002 0.000 0.313 198 W C 2.055 178.575 176.519 0.002 0.000 1.221 198 W CA 0.824 58.168 57.345 -0.002 0.000 1.266 198 W CB -0.743 28.717 29.460 -0.001 0.000 1.150 198 W HN 0.405 nan 8.180 nan 0.000 0.496 199 R N -0.658 119.981 120.500 0.232 0.000 2.105 199 R HA -0.098 4.241 4.340 -0.002 0.000 0.239 199 R C 2.384 178.745 176.300 0.102 0.000 1.135 199 R CA 1.450 57.633 56.100 0.138 0.000 0.967 199 R CB -1.286 29.068 30.300 0.090 0.000 0.861 199 R HN 0.257 nan 8.270 nan 0.000 0.442 200 G N 0.011 108.865 108.800 0.091 0.000 2.625 200 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.214 200 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.214 200 G C 1.230 176.167 174.900 0.062 0.000 1.132 200 G CA 0.634 45.770 45.100 0.061 0.000 0.782 200 G HN 0.451 nan 8.290 nan 0.000 0.538 201 G N -0.001 108.845 108.800 0.076 0.000 2.683 201 G HA2 0.054 4.013 3.960 -0.002 0.000 0.213 201 G HA3 0.054 4.013 3.960 -0.002 0.000 0.213 201 G C 0.942 175.868 174.900 0.044 0.000 1.142 201 G CA -0.499 44.630 45.100 0.048 0.000 0.793 201 G HN 0.181 nan 8.290 nan 0.000 0.534 202 R N 0.962 121.497 120.500 0.058 0.000 2.590 202 R HA 0.350 4.689 4.340 -0.002 0.000 0.274 202 R C 0.517 176.867 176.300 0.082 0.000 1.061 202 R CA -0.249 55.889 56.100 0.064 0.000 1.081 202 R CB 0.148 30.492 30.300 0.073 0.000 0.984 202 R HN 0.112 nan 8.270 nan 0.000 0.448 203 A N 2.395 125.277 122.820 0.103 0.000 2.567 203 A HA 0.043 4.362 4.320 -0.002 0.000 0.263 203 A C 1.532 179.213 177.584 0.162 0.000 1.030 203 A CA 0.857 52.995 52.037 0.170 0.000 0.833 203 A CB -0.262 18.889 19.000 0.252 0.000 0.924 203 A HN 0.861 nan 8.150 nan 0.000 0.518 204 A N 3.099 125.983 122.820 0.107 0.000 1.883 204 A HA -0.076 4.243 4.320 -0.002 0.000 0.217 204 A C 2.242 179.804 177.584 -0.036 0.000 1.186 204 A CA 2.102 54.165 52.037 0.043 0.000 0.624 204 A CB -0.693 18.325 19.000 0.029 0.000 0.822 204 A HN 1.834 nan 8.150 nan 0.000 0.444 205 S N -2.176 113.429 115.700 -0.158 0.000 2.634 205 S HA 0.346 4.815 4.470 -0.002 0.000 0.221 205 S C 0.295 174.375 174.600 -0.866 0.000 0.952 205 S CA -0.127 57.785 58.200 -0.479 0.000 0.930 205 S CB -0.547 62.297 63.200 -0.593 0.000 0.780 205 S HN 0.356 nan 8.310 nan 0.000 0.498 206 F N 0.921 120.883 119.950 0.021 0.000 2.775 206 F HA 0.487 5.013 4.527 -0.003 0.000 0.313 206 F C 0.149 175.961 175.800 0.020 0.000 1.121 206 F CA -0.918 57.092 58.000 0.017 0.000 1.206 206 F CB 0.131 39.139 39.000 0.013 0.000 1.052 206 F HN 0.135 nan 8.300 nan 0.000 0.524 207 N N -0.212 118.545 118.700 0.096 0.000 2.494 207 N HA 0.535 5.274 4.740 -0.002 0.000 0.270 207 N C -1.440 174.104 175.510 0.058 0.000 1.285 207 N CA -0.656 52.446 53.050 0.086 0.000 0.812 207 N CB 2.393 40.941 38.487 0.101 0.000 1.557 207 N HN -0.128 nan 8.380 nan 0.000 0.487 208 I N 1.804 122.413 120.570 0.064 0.000 2.331 208 I HA 0.392 4.561 4.170 -0.002 0.000 0.292 208 I C -0.633 175.565 176.117 0.135 0.000 0.998 208 I CA -0.351 60.997 61.300 0.079 0.000 1.267 208 I CB 0.714 38.730 38.000 0.027 0.000 1.386 208 I HN 0.312 nan 8.210 nan 0.000 0.476 209 I N 8.551 129.219 120.570 0.163 0.000 2.420 209 I HA 0.323 4.492 4.170 -0.002 0.000 0.282 209 I C -2.383 173.817 176.117 0.139 0.000 1.019 209 I CA -2.046 59.339 61.300 0.141 0.000 1.130 209 I CB 1.517 39.570 38.000 0.087 0.000 1.262 209 I HN 0.202 nan 8.210 nan 0.000 0.454 210 P HA 0.032 nan 4.420 nan 0.000 0.266 210 P C -0.546 176.692 177.300 -0.103 0.000 1.195 210 P CA 0.223 63.284 63.100 -0.065 0.000 0.768 210 P CB 0.734 32.419 31.700 -0.025 0.000 0.838 211 S N 1.488 117.067 115.700 -0.201 0.000 2.533 211 S HA 0.496 4.965 4.470 -0.002 0.000 0.271 211 S C -0.749 173.750 174.600 -0.168 0.000 1.143 211 S CA -0.540 57.572 58.200 -0.145 0.000 0.891 211 S CB 0.699 63.825 63.200 -0.123 0.000 1.105 211 S HN 0.242 nan 8.310 nan 0.000 0.468 212 S N 2.025 117.649 115.700 -0.126 0.000 2.617 212 S HA 0.752 5.221 4.470 -0.002 0.000 0.269 212 S C -0.189 174.350 174.600 -0.103 0.000 1.292 212 S CA -0.461 57.670 58.200 -0.115 0.000 1.010 212 S CB 1.483 64.626 63.200 -0.094 0.000 0.944 212 S HN 0.808 nan 8.310 nan 0.000 0.536 213 T N -0.355 114.145 114.554 -0.089 0.000 3.012 213 T HA 0.536 4.885 4.350 -0.002 0.000 0.330 213 T C 0.320 174.985 174.700 -0.058 0.000 1.321 213 T CA -0.308 61.749 62.100 -0.073 0.000 1.067 213 T CB 1.044 69.872 68.868 -0.067 0.000 1.235 213 T HN 0.641 nan 8.240 nan 0.000 0.479 214 G N 1.289 110.059 108.800 -0.049 0.000 3.393 214 G HA2 0.465 4.424 3.960 -0.002 0.000 0.255 214 G HA3 0.465 4.424 3.960 -0.002 0.000 0.255 214 G C 1.417 176.294 174.900 -0.038 0.000 1.097 214 G CA 0.590 45.665 45.100 -0.043 0.000 0.780 214 G HN 0.987 nan 8.290 nan 0.000 0.540 215 A N 1.165 123.962 122.820 -0.038 0.000 1.908 215 A HA 0.167 4.486 4.320 -0.002 0.000 0.218 215 A C 2.707 180.268 177.584 -0.038 0.000 1.181 215 A CA 2.296 54.312 52.037 -0.035 0.000 0.627 215 A CB -0.520 18.462 19.000 -0.030 0.000 0.818 215 A HN 0.692 nan 8.150 nan 0.000 0.445 216 A N -0.635 122.163 122.820 -0.037 0.000 1.897 216 A HA -0.092 4.227 4.320 -0.002 0.000 0.215 216 A C 2.143 179.706 177.584 -0.036 0.000 1.181 216 A CA 1.750 53.766 52.037 -0.036 0.000 0.620 216 A CB -0.419 18.562 19.000 -0.031 0.000 0.821 216 A HN 0.503 nan 8.150 nan 0.000 0.443 217 K N -0.120 120.259 120.400 -0.035 0.000 2.097 217 K HA -0.090 4.229 4.320 -0.002 0.000 0.206 217 K C 1.982 178.560 176.600 -0.037 0.000 1.049 217 K CA 1.119 57.386 56.287 -0.035 0.000 0.933 217 K CB -0.283 32.197 32.500 -0.034 0.000 0.717 217 K HN 0.373 nan 8.250 nan 0.000 0.442 218 A N 0.652 123.450 122.820 -0.036 0.000 2.125 218 A HA -0.068 4.251 4.320 -0.002 0.000 0.219 218 A C 2.027 179.588 177.584 -0.039 0.000 1.156 218 A CA 1.028 53.042 52.037 -0.037 0.000 0.671 218 A CB -0.328 18.652 19.000 -0.033 0.000 0.794 218 A HN 0.169 nan 8.150 nan 0.000 0.459 219 V N -0.232 119.658 119.914 -0.039 0.000 2.594 219 V HA -0.187 3.932 4.120 -0.002 0.000 0.253 219 V C 2.696 178.764 176.094 -0.044 0.000 1.069 219 V CA 1.747 64.023 62.300 -0.039 0.000 1.082 219 V CB -1.133 30.665 31.823 -0.043 0.000 0.680 219 V HN 0.623 nan 8.190 nan 0.000 0.469 220 G N -0.346 108.427 108.800 -0.046 0.000 2.448 220 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.219 220 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.219 220 G C 1.665 176.539 174.900 -0.043 0.000 1.127 220 G CA 0.396 45.468 45.100 -0.047 0.000 0.766 220 G HN 0.369 nan 8.290 nan 0.000 0.552 221 K N 0.459 120.831 120.400 -0.046 0.000 2.062 221 K HA -0.006 4.313 4.320 -0.002 0.000 0.205 221 K C 2.650 179.215 176.600 -0.058 0.000 1.051 221 K CA 1.374 57.627 56.287 -0.056 0.000 0.941 221 K CB -0.726 31.733 32.500 -0.069 0.000 0.719 221 K HN 0.447 nan 8.250 nan 0.000 0.440 222 V N -1.815 118.071 119.914 -0.047 0.000 3.506 222 V HA 0.209 4.328 4.120 -0.002 0.000 0.263 222 V C 0.939 177.031 176.094 -0.004 0.000 1.203 222 V CA 0.407 62.691 62.300 -0.026 0.000 1.133 222 V CB -0.260 31.556 31.823 -0.011 0.000 0.802 222 V HN 0.032 nan 8.190 nan 0.000 0.459 223 L N 0.831 122.044 121.223 -0.017 0.000 2.480 223 L HA 0.416 4.755 4.340 -0.002 0.000 0.253 223 L C -1.863 174.988 176.870 -0.030 0.000 1.324 223 L CA -1.400 53.431 54.840 -0.015 0.000 0.916 223 L CB 1.855 43.898 42.059 -0.027 0.000 1.160 223 L HN 0.033 nan 8.230 nan 0.000 0.503 224 P HA -0.226 nan 4.420 nan 0.000 0.218 224 P C 0.840 178.126 177.300 -0.024 0.000 1.154 224 P CA 1.422 64.512 63.100 -0.017 0.000 0.872 224 P CB 0.262 31.962 31.700 -0.001 0.000 0.790 225 D N -1.055 119.336 120.400 -0.015 0.000 2.265 225 D HA -0.097 4.542 4.640 -0.002 0.000 0.208 225 D C 1.474 177.707 176.300 -0.110 0.000 0.977 225 D CA 0.961 54.951 54.000 -0.017 0.000 0.871 225 D CB -0.301 40.547 40.800 0.080 0.000 0.925 225 D HN 0.290 nan 8.370 nan 0.000 0.485 226 L N 0.404 121.535 121.223 -0.152 0.000 2.653 226 L HA 0.097 4.436 4.340 -0.002 0.000 0.231 226 L C 0.884 177.699 176.870 -0.093 0.000 1.153 226 L CA -0.317 54.417 54.840 -0.177 0.000 0.933 226 L CB -0.297 41.637 42.059 -0.209 0.000 1.175 226 L HN -0.096 nan 8.230 nan 0.000 0.473 227 N N 1.338 120.000 118.700 -0.064 0.000 2.447 227 N HA -0.027 4.712 4.740 -0.002 0.000 0.263 227 N C 1.193 176.681 175.510 -0.037 0.000 1.226 227 N CA 1.186 54.210 53.050 -0.044 0.000 0.906 227 N CB 0.871 39.339 38.487 -0.031 0.000 1.060 227 N HN 0.374 nan 8.380 nan 0.000 0.468 228 G N 3.335 112.116 108.800 -0.033 0.000 2.189 228 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.267 228 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.267 228 G C 0.914 175.800 174.900 -0.024 0.000 0.975 228 G CA 0.215 45.300 45.100 -0.025 0.000 0.644 228 G HN 0.625 nan 8.290 nan 0.000 0.537 229 K N -0.529 119.850 120.400 -0.034 0.000 2.367 229 K HA 0.437 4.756 4.320 -0.002 0.000 0.194 229 K C 0.931 177.519 176.600 -0.021 0.000 1.027 229 K CA 0.423 56.693 56.287 -0.029 0.000 1.075 229 K CB 0.570 33.037 32.500 -0.054 0.000 0.845 229 K HN 0.517 nan 8.250 nan 0.000 0.529 230 L N -0.611 120.596 121.223 -0.026 0.000 2.409 230 L HA 0.477 4.816 4.340 -0.002 0.000 0.262 230 L C -0.235 176.623 176.870 -0.020 0.000 0.992 230 L CA -0.589 54.239 54.840 -0.019 0.000 0.817 230 L CB 2.509 44.552 42.059 -0.028 0.000 1.350 230 L HN -0.203 nan 8.230 nan 0.000 0.411 231 T N -0.098 114.447 114.554 -0.016 0.000 2.677 231 T HA 0.803 5.152 4.350 -0.002 0.000 0.305 231 T C -1.010 173.677 174.700 -0.021 0.000 1.569 231 T CA 0.251 62.338 62.100 -0.022 0.000 0.984 231 T CB 1.898 70.753 68.868 -0.022 0.000 1.629 231 T HN 1.070 nan 8.240 nan 0.000 0.494 232 G N 0.526 109.306 108.800 -0.032 0.000 2.360 232 G HA2 0.557 4.516 3.960 -0.002 0.000 0.276 232 G HA3 0.557 4.516 3.960 -0.002 0.000 0.276 232 G C -1.690 173.170 174.900 -0.067 0.000 1.256 232 G CA 0.135 45.212 45.100 -0.038 0.000 0.890 232 G HN 1.206 nan 8.290 nan 0.000 0.486 233 M N -1.696 117.850 119.600 -0.091 0.000 3.517 233 M HA 0.909 5.388 4.480 -0.002 0.000 0.293 233 M C -0.441 175.747 176.300 -0.187 0.000 1.404 233 M CA -0.795 54.412 55.300 -0.155 0.000 0.837 233 M CB 1.185 33.656 32.600 -0.216 0.000 1.756 233 M HN 1.354 nan 8.290 nan 0.000 0.474 234 S N -1.051 114.474 115.700 -0.291 0.000 2.588 234 S HA 0.906 5.375 4.470 -0.002 0.000 0.275 234 S C -2.195 172.136 174.600 -0.449 0.000 1.130 234 S CA -0.602 57.451 58.200 -0.245 0.000 0.855 234 S CB 1.163 64.300 63.200 -0.104 0.000 1.116 234 S HN 0.518 nan 8.310 nan 0.000 0.472 235 F N 2.536 122.499 119.950 0.021 0.000 2.496 235 F HA 0.537 5.065 4.527 0.001 0.000 0.341 235 F C 0.396 176.217 175.800 0.036 0.000 1.134 235 F CA -0.766 57.245 58.000 0.018 0.000 0.968 235 F CB 1.480 40.487 39.000 0.011 0.000 1.205 235 F HN 0.326 nan 8.300 nan 0.000 0.436 236 R N 2.920 123.528 120.500 0.179 0.000 2.265 236 R HA 0.598 4.937 4.340 -0.002 0.000 0.314 236 R C -0.441 175.934 176.300 0.125 0.000 1.053 236 R CA -0.374 55.804 56.100 0.130 0.000 0.931 236 R CB 1.209 31.544 30.300 0.059 0.000 1.024 236 R HN 0.536 nan 8.270 nan 0.000 0.457 237 V N 0.661 120.636 119.914 0.102 0.000 3.126 237 V HA 0.577 4.696 4.120 -0.002 0.000 0.314 237 V C -2.350 173.751 176.094 0.012 0.000 1.138 237 V CA -2.678 59.652 62.300 0.051 0.000 1.034 237 V CB 2.337 34.184 31.823 0.040 0.000 1.075 237 V HN 0.435 nan 8.190 nan 0.000 0.442 238 P HA 0.158 nan 4.420 nan 0.000 0.251 238 P C -0.153 177.105 177.300 -0.069 0.000 1.624 238 P CA 0.695 63.742 63.100 -0.088 0.000 0.907 238 P CB -0.923 30.685 31.700 -0.152 0.000 1.867 239 T N -5.265 109.268 114.554 -0.034 0.000 2.916 239 T HA 0.274 4.623 4.350 -0.002 0.000 0.292 239 T C 0.665 175.348 174.700 -0.029 0.000 1.055 239 T CA -0.709 61.372 62.100 -0.032 0.000 1.009 239 T CB 1.815 70.676 68.868 -0.012 0.000 1.118 239 T HN -0.179 nan 8.240 nan 0.000 0.497 240 V N 0.024 119.914 119.914 -0.040 0.000 2.951 240 V HA 0.206 4.325 4.120 -0.002 0.000 0.255 240 V C 0.032 176.107 176.094 -0.032 0.000 1.088 240 V CA 1.940 64.218 62.300 -0.037 0.000 1.109 240 V CB -0.781 31.009 31.823 -0.056 0.000 0.724 240 V HN 1.108 nan 8.190 nan 0.000 0.471 241 D N -2.539 117.834 120.400 -0.043 0.000 2.728 241 D HA 0.400 5.039 4.640 -0.002 0.000 0.249 241 D C -1.283 174.985 176.300 -0.054 0.000 1.225 241 D CA 0.515 54.490 54.000 -0.042 0.000 0.748 241 D CB 1.932 42.712 40.800 -0.032 0.000 1.326 241 D HN 0.111 nan 8.370 nan 0.000 0.426 242 V N 0.586 120.446 119.914 -0.089 0.000 3.288 242 V HA 0.070 4.189 4.120 -0.002 0.000 0.473 242 V C -0.408 175.556 176.094 -0.217 0.000 0.682 242 V CA 0.394 62.633 62.300 -0.102 0.000 2.015 242 V CB -0.981 30.863 31.823 0.035 0.000 2.472 242 V HN 0.677 nan 8.190 nan 0.000 0.499 243 S N 2.383 117.771 115.700 -0.520 0.000 2.745 243 S HA 0.942 5.411 4.470 -0.002 0.000 0.306 243 S C -0.541 173.767 174.600 -0.487 0.000 1.137 243 S CA -0.292 57.529 58.200 -0.632 0.000 0.900 243 S CB 2.565 65.079 63.200 -1.144 0.000 1.176 243 S HN 1.672 nan 8.310 nan 0.000 0.520 244 V N 1.201 120.951 119.914 -0.275 0.000 2.851 244 V HA 0.614 4.733 4.120 -0.002 0.000 0.307 244 V C -1.348 174.733 176.094 -0.022 0.000 1.129 244 V CA -0.481 61.666 62.300 -0.255 0.000 0.932 244 V CB 1.926 33.197 31.823 -0.920 0.000 1.024 244 V HN 0.674 nan 8.190 nan 0.000 0.426 245 V N 4.912 124.829 119.914 0.004 0.000 2.509 245 V HA 0.509 4.628 4.120 -0.002 0.000 0.284 245 V C -0.486 175.547 176.094 -0.102 0.000 1.047 245 V CA -0.207 62.084 62.300 -0.015 0.000 0.952 245 V CB 1.798 33.596 31.823 -0.042 0.000 0.988 245 V HN 0.953 nan 8.190 nan 0.000 0.469 246 D N 4.529 124.892 120.400 -0.061 0.000 2.446 246 D HA 0.292 4.931 4.640 -0.002 0.000 0.251 246 D C -1.120 175.160 176.300 -0.033 0.000 1.137 246 D CA -0.429 53.530 54.000 -0.068 0.000 0.890 246 D CB 1.435 42.200 40.800 -0.059 0.000 1.071 246 D HN 0.308 nan 8.370 nan 0.000 0.528 247 L N 3.497 124.706 121.223 -0.023 0.000 2.265 247 L HA 0.529 4.868 4.340 -0.002 0.000 0.289 247 L C -0.636 176.214 176.870 -0.033 0.000 1.033 247 L CA -0.070 54.764 54.840 -0.010 0.000 0.814 247 L CB 1.566 43.635 42.059 0.016 0.000 1.203 247 L HN 0.206 nan 8.230 nan 0.000 0.423 248 T N 5.121 119.644 114.554 -0.051 0.000 2.743 248 T HA 0.569 4.918 4.350 -0.002 0.000 0.292 248 T C -0.754 173.908 174.700 -0.064 0.000 0.972 248 T CA -0.254 61.765 62.100 -0.135 0.000 0.967 248 T CB 1.185 69.968 68.868 -0.141 0.000 0.926 248 T HN 0.498 nan 8.240 nan 0.000 0.459 249 V N 3.858 123.720 119.914 -0.085 0.000 2.876 249 V HA 0.742 4.861 4.120 -0.002 0.000 0.312 249 V C -1.142 175.065 176.094 0.189 0.000 1.085 249 V CA -1.089 61.251 62.300 0.066 0.000 0.945 249 V CB 2.118 33.983 31.823 0.070 0.000 1.017 249 V HN 0.642 nan 8.190 nan 0.000 0.428 250 R N 5.930 126.607 120.500 0.296 0.000 2.255 250 R HA 0.556 4.895 4.340 -0.002 0.000 0.326 250 R C -0.589 175.824 176.300 0.189 0.000 0.986 250 R CA -0.584 55.717 56.100 0.335 0.000 0.847 250 R CB 0.721 31.158 30.300 0.229 0.000 1.111 250 R HN 0.872 nan 8.270 nan 0.000 0.452 251 I N -0.522 120.146 120.570 0.163 0.000 2.707 251 I HA 0.423 4.592 4.170 -0.002 0.000 0.309 251 I C 0.920 177.110 176.117 0.121 0.000 1.001 251 I CA -0.766 60.620 61.300 0.144 0.000 1.129 251 I CB 2.012 40.092 38.000 0.133 0.000 1.308 251 I HN 0.524 nan 8.210 nan 0.000 0.466 252 E N 2.145 122.423 120.200 0.131 0.000 2.021 252 E HA -0.009 4.340 4.350 -0.002 0.000 0.189 252 E C 0.646 177.303 176.600 0.095 0.000 0.980 252 E CA 0.503 56.963 56.400 0.100 0.000 0.803 252 E CB 0.330 30.085 29.700 0.091 0.000 0.766 252 E HN 0.540 nan 8.360 nan 0.000 0.449 253 K N 1.040 121.520 120.400 0.133 0.000 2.339 253 K HA 0.234 4.554 4.320 -0.002 0.000 0.286 253 K C -0.970 175.688 176.600 0.096 0.000 1.050 253 K CA -0.279 56.088 56.287 0.133 0.000 0.956 253 K CB 1.025 33.647 32.500 0.203 0.000 0.990 253 K HN 0.100 nan 8.250 nan 0.000 0.475 254 A N 2.967 125.820 122.820 0.055 0.000 2.511 254 A HA 0.429 4.748 4.320 -0.002 0.000 0.242 254 A C -0.463 177.106 177.584 -0.025 0.000 1.069 254 A CA 0.235 52.280 52.037 0.013 0.000 0.763 254 A CB 0.212 19.225 19.000 0.021 0.000 1.001 254 A HN 0.791 nan 8.150 nan 0.000 0.498 255 A N 2.297 125.047 122.820 -0.118 0.000 2.513 255 A HA 0.647 4.966 4.320 -0.002 0.000 0.296 255 A C 0.084 177.574 177.584 -0.155 0.000 1.052 255 A CA 0.050 51.964 52.037 -0.206 0.000 0.714 255 A CB 0.605 19.204 19.000 -0.668 0.000 1.279 255 A HN 2.038 nan 8.150 nan 0.000 0.397 256 S N 1.369 117.028 115.700 -0.068 0.000 2.600 256 S HA 0.297 4.766 4.470 -0.002 0.000 0.265 256 S C 0.892 175.502 174.600 0.016 0.000 1.325 256 S CA 0.083 58.287 58.200 0.005 0.000 1.002 256 S CB 0.200 63.422 63.200 0.036 0.000 0.921 256 S HN 1.034 nan 8.310 nan 0.000 0.554 257 Y N 1.219 121.499 120.300 -0.032 0.000 2.207 257 Y HA -0.153 4.397 4.550 -0.000 0.000 0.287 257 Y C 1.810 177.738 175.900 0.046 0.000 1.156 257 Y CA 2.194 60.297 58.100 0.004 0.000 1.182 257 Y CB -0.555 37.926 38.460 0.035 0.000 0.979 257 Y HN 0.738 nan 8.280 nan 0.000 0.521 258 D N -0.392 120.040 120.400 0.053 0.000 2.144 258 D HA -0.155 4.484 4.640 -0.002 0.000 0.199 258 D C 2.289 178.574 176.300 -0.025 0.000 0.984 258 D CA 1.362 55.369 54.000 0.011 0.000 0.834 258 D CB -0.523 40.314 40.800 0.062 0.000 0.955 258 D HN 0.438 nan 8.370 nan 0.000 0.465 259 A N 0.707 123.518 122.820 -0.016 0.000 1.933 259 A HA -0.136 4.183 4.320 -0.002 0.000 0.218 259 A C 2.356 179.978 177.584 0.063 0.000 1.175 259 A CA 0.852 52.907 52.037 0.030 0.000 0.628 259 A CB -0.597 18.427 19.000 0.040 0.000 0.814 259 A HN 0.194 nan 8.150 nan 0.000 0.444 260 I N -0.818 119.687 120.570 -0.108 0.000 2.193 260 I HA -0.241 3.928 4.170 -0.002 0.000 0.240 260 I C 2.458 178.485 176.117 -0.149 0.000 1.084 260 I CA 1.531 62.764 61.300 -0.113 0.000 1.365 260 I CB -0.339 37.484 38.000 -0.294 0.000 1.064 260 I HN 0.244 nan 8.210 nan 0.000 0.410 261 K N 0.364 120.633 120.400 -0.218 0.000 2.074 261 K HA -0.212 4.107 4.320 -0.002 0.000 0.209 261 K C 2.373 178.932 176.600 -0.068 0.000 1.048 261 K CA 1.874 58.138 56.287 -0.039 0.000 0.926 261 K CB -0.301 32.245 32.500 0.078 0.000 0.713 261 K HN 0.146 nan 8.250 nan 0.000 0.444 262 S N 0.269 115.925 115.700 -0.074 0.000 2.368 262 S HA -0.146 4.323 4.470 -0.002 0.000 0.225 262 S C 2.027 176.555 174.600 -0.120 0.000 1.030 262 S CA 1.228 59.364 58.200 -0.107 0.000 0.999 262 S CB -0.219 62.956 63.200 -0.042 0.000 0.844 262 S HN 0.388 nan 8.310 nan 0.000 0.459 263 A N 1.305 124.095 122.820 -0.050 0.000 1.902 263 A HA 0.004 4.323 4.320 -0.002 0.000 0.217 263 A C 2.101 179.608 177.584 -0.129 0.000 1.181 263 A CA 1.536 53.530 52.037 -0.071 0.000 0.623 263 A CB -0.728 18.272 19.000 -0.001 0.000 0.818 263 A HN 0.635 nan 8.150 nan 0.000 0.443 264 I N -0.784 119.683 120.570 -0.171 0.000 2.252 264 I HA -0.221 3.948 4.170 -0.002 0.000 0.245 264 I C 2.516 178.551 176.117 -0.137 0.000 1.102 264 I CA 1.692 62.883 61.300 -0.182 0.000 1.385 264 I CB -0.268 37.495 38.000 -0.396 0.000 1.064 264 I HN 0.356 nan 8.210 nan 0.000 0.414 265 K N 0.989 121.194 120.400 -0.325 0.000 2.057 265 K HA -0.169 4.150 4.320 -0.002 0.000 0.207 265 K C 2.275 178.729 176.600 -0.244 0.000 1.049 265 K CA 1.811 57.773 56.287 -0.542 0.000 0.931 265 K CB 0.012 31.914 32.500 -0.997 0.000 0.714 265 K HN 0.136 nan 8.250 nan 0.000 0.440 266 S N 0.461 116.047 115.700 -0.191 0.000 2.382 266 S HA -0.144 4.325 4.470 -0.002 0.000 0.228 266 S C 1.984 176.534 174.600 -0.083 0.000 1.027 266 S CA 1.164 59.293 58.200 -0.119 0.000 0.991 266 S CB -0.255 62.882 63.200 -0.105 0.000 0.823 266 S HN 0.529 nan 8.310 nan 0.000 0.469 267 A N 1.805 124.577 122.820 -0.080 0.000 1.902 267 A HA -0.104 4.215 4.320 -0.002 0.000 0.217 267 A C 2.330 179.903 177.584 -0.018 0.000 1.181 267 A CA 1.953 53.960 52.037 -0.050 0.000 0.623 267 A CB -0.978 17.991 19.000 -0.051 0.000 0.818 267 A HN 0.628 nan 8.150 nan 0.000 0.443 268 S N -0.266 115.434 115.700 0.000 0.000 2.474 268 S HA -0.111 4.358 4.470 -0.002 0.000 0.235 268 S C 1.238 175.856 174.600 0.031 0.000 0.997 268 S CA 1.382 59.611 58.200 0.048 0.000 0.949 268 S CB -0.314 62.958 63.200 0.121 0.000 0.766 268 S HN 0.695 nan 8.310 nan 0.000 0.517 269 E N 0.406 120.604 120.200 -0.004 0.000 2.489 269 E HA 0.276 4.625 4.350 -0.002 0.000 0.204 269 E C 1.305 177.900 176.600 -0.009 0.000 1.006 269 E CA 0.205 56.603 56.400 -0.004 0.000 0.936 269 E CB 0.568 30.255 29.700 -0.022 0.000 1.002 269 E HN 0.622 nan 8.360 nan 0.000 0.488 270 G N 1.258 110.049 108.800 -0.014 0.000 3.434 270 G HA2 0.021 3.980 3.960 -0.002 0.000 0.197 270 G HA3 0.021 3.980 3.960 -0.002 0.000 0.197 270 G C 0.760 175.654 174.900 -0.010 0.000 1.559 270 G CA -0.259 44.831 45.100 -0.016 0.000 0.852 270 G HN -0.115 nan 8.290 nan 0.000 0.682 271 K N -0.220 120.170 120.400 -0.016 0.000 2.152 271 K HA 0.046 4.365 4.320 -0.002 0.000 0.206 271 K C 1.875 178.471 176.600 -0.007 0.000 1.048 271 K CA 0.882 57.162 56.287 -0.012 0.000 0.933 271 K CB -0.200 32.289 32.500 -0.018 0.000 0.721 271 K HN 0.125 nan 8.250 nan 0.000 0.447 272 L N 1.075 122.295 121.223 -0.004 0.000 2.728 272 L HA 0.110 4.449 4.340 -0.002 0.000 0.235 272 L C 0.311 177.193 176.870 0.020 0.000 1.197 272 L CA -0.371 54.472 54.840 0.006 0.000 0.992 272 L CB 0.086 42.149 42.059 0.007 0.000 1.263 272 L HN 0.044 nan 8.230 nan 0.000 0.484 273 K N 0.559 120.969 120.400 0.018 0.000 2.451 273 K HA 0.210 4.529 4.320 -0.002 0.000 0.280 273 K C 1.247 177.865 176.600 0.031 0.000 1.020 273 K CA 1.077 57.382 56.287 0.030 0.000 1.008 273 K CB 0.436 32.949 32.500 0.022 0.000 0.917 273 K HN 0.216 nan 8.250 nan 0.000 0.478 274 G N 3.648 112.476 108.800 0.047 0.000 2.241 274 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.244 274 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.244 274 G C 0.536 175.461 174.900 0.042 0.000 0.998 274 G CA 0.256 45.381 45.100 0.042 0.000 0.621 274 G HN 0.524 nan 8.290 nan 0.000 0.519 275 I N 0.422 121.017 120.570 0.042 0.000 3.136 275 I HA 0.408 4.577 4.170 -0.002 0.000 0.262 275 I C 1.441 177.600 176.117 0.071 0.000 1.132 275 I CA 0.514 61.838 61.300 0.041 0.000 1.450 275 I CB -0.469 37.543 38.000 0.020 0.000 1.315 275 I HN 0.133 nan 8.210 nan 0.000 0.460 276 I N 0.912 121.529 120.570 0.078 0.000 2.377 276 I HA 0.469 4.638 4.170 -0.002 0.000 0.293 276 I C 0.375 176.584 176.117 0.154 0.000 0.987 276 I CA -0.390 60.978 61.300 0.113 0.000 1.185 276 I CB 1.727 39.782 38.000 0.092 0.000 1.341 276 I HN 0.040 nan 8.210 nan 0.000 0.455 277 G N 4.357 113.283 108.800 0.209 0.000 2.552 277 G HA2 0.546 4.505 3.960 -0.002 0.000 0.324 277 G HA3 0.546 4.505 3.960 -0.002 0.000 0.324 277 G C -2.040 173.072 174.900 0.353 0.000 1.217 277 G CA -0.345 44.905 45.100 0.250 0.000 0.989 277 G HN 0.512 nan 8.290 nan 0.000 0.490 278 Y N 0.376 120.804 120.300 0.213 0.000 2.361 278 Y HA 0.511 5.060 4.550 -0.001 0.000 0.328 278 Y C -0.569 175.468 175.900 0.228 0.000 1.044 278 Y CA -1.027 57.228 58.100 0.259 0.000 1.085 278 Y CB 1.838 40.415 38.460 0.196 0.000 1.194 278 Y HN 0.662 nan 8.280 nan 0.000 0.438 279 V N 2.398 122.134 119.914 -0.298 0.000 2.914 279 V HA 0.664 4.783 4.120 -0.002 0.000 0.314 279 V C -0.492 175.378 176.094 -0.373 0.000 1.084 279 V CA -0.689 61.496 62.300 -0.192 0.000 0.963 279 V CB 2.123 33.975 31.823 0.048 0.000 1.025 279 V HN 0.901 nan 8.190 nan 0.000 0.432 280 E N 0.721 120.829 120.200 -0.153 0.000 3.029 280 E HA 0.342 4.691 4.350 -0.002 0.000 0.196 280 E C -0.119 176.477 176.600 -0.007 0.000 0.973 280 E CA -0.148 56.210 56.400 -0.071 0.000 1.242 280 E CB 0.643 30.377 29.700 0.056 0.000 1.056 280 E HN 0.931 nan 8.360 nan 0.000 0.469 281 E N -0.165 120.024 120.200 -0.018 0.000 2.299 281 E HA 0.214 4.563 4.350 -0.002 0.000 0.260 281 E C -0.986 175.609 176.600 -0.008 0.000 0.944 281 E CA -0.919 55.471 56.400 -0.016 0.000 0.815 281 E CB 1.032 30.707 29.700 -0.042 0.000 1.252 281 E HN 0.010 nan 8.360 nan 0.000 0.418 282 D N 1.706 122.097 120.400 -0.015 0.000 2.801 282 D HA 0.127 4.766 4.640 -0.002 0.000 0.232 282 D C -0.537 175.744 176.300 -0.031 0.000 1.128 282 D CA 0.096 54.094 54.000 -0.003 0.000 1.003 282 D CB -0.287 40.509 40.800 -0.006 0.000 1.110 282 D HN 0.015 nan 8.370 nan 0.000 0.477 283 L N 0.626 121.825 121.223 -0.039 0.000 2.456 283 L HA 0.409 4.748 4.340 -0.002 0.000 0.257 283 L C 0.610 177.417 176.870 -0.106 0.000 1.162 283 L CA -0.857 53.888 54.840 -0.160 0.000 0.808 283 L CB 1.234 43.083 42.059 -0.350 0.000 1.136 283 L HN 0.046 nan 8.230 nan 0.000 0.466 284 V N -2.120 117.647 119.914 -0.245 0.000 3.141 284 V HA 0.569 4.688 4.120 -0.002 0.000 0.312 284 V C 0.902 176.756 176.094 -0.400 0.000 1.157 284 V CA -0.084 62.094 62.300 -0.202 0.000 1.041 284 V CB 1.167 32.943 31.823 -0.078 0.000 1.071 284 V HN 0.828 nan 8.190 nan 0.000 0.441 285 S N 0.748 116.254 115.700 -0.323 0.000 2.390 285 S HA -0.326 4.143 4.470 -0.002 0.000 0.234 285 S C 1.831 176.367 174.600 -0.107 0.000 1.063 285 S CA 2.720 60.799 58.200 -0.202 0.000 1.108 285 S CB -1.754 61.495 63.200 0.082 0.000 0.975 285 S HN 1.822 nan 8.310 nan 0.000 0.442 286 T N -0.553 113.926 114.554 -0.124 0.000 2.977 286 T HA -0.088 4.261 4.350 -0.002 0.000 0.271 286 T C 1.212 175.787 174.700 -0.208 0.000 1.105 286 T CA 1.352 63.372 62.100 -0.133 0.000 1.116 286 T CB -0.668 68.128 68.868 -0.121 0.000 0.878 286 T HN 0.373 nan 8.240 nan 0.000 0.509 287 D N 0.596 120.783 120.400 -0.355 0.000 2.312 287 D HA 0.037 4.676 4.640 -0.002 0.000 0.211 287 D C 0.848 176.746 176.300 -0.671 0.000 0.964 287 D CA 0.691 54.362 54.000 -0.549 0.000 0.877 287 D CB -0.224 40.121 40.800 -0.758 0.000 0.924 287 D HN 0.537 nan 8.370 nan 0.000 0.515 288 F N 0.335 120.128 119.950 -0.262 0.000 2.727 288 F HA 0.099 4.625 4.527 -0.002 0.000 0.302 288 F C 0.886 176.649 175.800 -0.061 0.000 1.097 288 F CA -0.262 57.642 58.000 -0.160 0.000 1.330 288 F CB 0.149 39.035 39.000 -0.190 0.000 1.084 288 F HN -0.338 nan 8.300 nan 0.000 0.578 289 V N 1.100 121.027 119.914 0.021 0.000 2.529 289 V HA 0.314 4.433 4.120 -0.002 0.000 0.292 289 V C 1.216 177.303 176.094 -0.012 0.000 1.028 289 V CA 0.982 63.293 62.300 0.017 0.000 1.074 289 V CB 0.197 31.967 31.823 -0.089 0.000 0.958 289 V HN 0.651 nan 8.190 nan 0.000 0.481 290 G N 3.570 112.375 108.800 0.009 0.000 2.175 290 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.244 290 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.244 290 G C 0.126 175.082 174.900 0.093 0.000 0.982 290 G CA 0.120 45.075 45.100 -0.241 0.000 0.641 290 G HN 0.731 nan 8.290 nan 0.000 0.527 291 D N 1.186 121.743 120.400 0.261 0.000 2.348 291 D HA 0.428 5.067 4.640 -0.002 0.000 0.253 291 D C 1.765 178.343 176.300 0.463 0.000 1.161 291 D CA 0.548 54.740 54.000 0.320 0.000 0.876 291 D CB 1.075 42.062 40.800 0.311 0.000 1.160 291 D HN 0.335 nan 8.370 nan 0.000 0.459 292 S N 3.287 119.213 115.700 0.376 0.000 2.593 292 S HA 0.069 4.538 4.470 -0.002 0.000 0.217 292 S C 0.922 175.593 174.600 0.119 0.000 0.966 292 S CA -0.292 58.031 58.200 0.205 0.000 0.914 292 S CB 0.317 63.584 63.200 0.112 0.000 0.776 292 S HN 0.283 nan 8.310 nan 0.000 0.523 293 R N 1.529 122.131 120.500 0.169 0.000 2.679 293 R HA 0.425 4.764 4.340 -0.002 0.000 0.269 293 R C 1.351 177.739 176.300 0.147 0.000 1.076 293 R CA 0.318 56.503 56.100 0.141 0.000 1.160 293 R CB 0.178 30.581 30.300 0.171 0.000 1.054 293 R HN 0.132 nan 8.270 nan 0.000 0.507 294 S N -0.643 115.122 115.700 0.108 0.000 2.425 294 S HA 0.006 4.475 4.470 -0.002 0.000 0.225 294 S C 0.322 174.986 174.600 0.106 0.000 1.024 294 S CA 0.756 59.017 58.200 0.102 0.000 0.951 294 S CB 0.197 63.428 63.200 0.052 0.000 0.796 294 S HN 0.529 nan 8.310 nan 0.000 0.498 295 S N 0.425 116.195 115.700 0.117 0.000 2.720 295 S HA 0.555 5.024 4.470 -0.002 0.000 0.278 295 S C -1.559 173.150 174.600 0.182 0.000 1.172 295 S CA -0.684 57.588 58.200 0.120 0.000 1.019 295 S CB 0.324 63.561 63.200 0.062 0.000 1.049 295 S HN 0.094 nan 8.310 nan 0.000 0.483 296 I N 5.469 126.164 120.570 0.209 0.000 2.330 296 I HA 0.388 4.557 4.170 -0.002 0.000 0.286 296 I C -0.229 176.048 176.117 0.266 0.000 1.025 296 I CA -0.403 61.051 61.300 0.256 0.000 1.197 296 I CB 0.724 38.896 38.000 0.286 0.000 1.358 296 I HN 0.633 nan 8.210 nan 0.000 0.467 297 F N 5.958 125.988 119.950 0.134 0.000 2.543 297 F HA 0.132 4.658 4.527 -0.001 0.000 0.375 297 F C 0.707 176.537 175.800 0.049 0.000 1.075 297 F CA 0.072 58.124 58.000 0.087 0.000 1.225 297 F CB 0.380 39.451 39.000 0.118 0.000 1.099 297 F HN 0.447 nan 8.300 nan 0.000 0.561 298 D N 5.851 125.868 120.400 -0.638 0.000 2.485 298 D HA 0.289 4.928 4.640 -0.002 0.000 0.221 298 D C 0.796 176.631 176.300 -0.775 0.000 1.112 298 D CA 0.205 53.963 54.000 -0.404 0.000 0.911 298 D CB 1.350 42.132 40.800 -0.030 0.000 1.019 298 D HN 0.740 nan 8.370 nan 0.000 0.516 299 A N 4.748 127.184 122.820 -0.641 0.000 1.873 299 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 299 A C 1.914 179.518 177.584 0.033 0.000 1.193 299 A CA 1.395 53.279 52.037 -0.255 0.000 0.629 299 A CB -0.175 18.808 19.000 -0.028 0.000 0.826 299 A HN 0.572 nan 8.150 nan 0.000 0.447 300 K N -0.425 119.975 120.400 0.001 0.000 2.288 300 K HA 0.124 4.443 4.320 -0.002 0.000 0.201 300 K C 2.101 178.704 176.600 0.004 0.000 1.048 300 K CA 0.762 57.078 56.287 0.049 0.000 0.956 300 K CB -0.200 32.322 32.500 0.037 0.000 0.746 300 K HN 0.452 nan 8.250 nan 0.000 0.461 301 A N 1.865 124.665 122.820 -0.034 0.000 1.930 301 A HA 0.059 4.378 4.320 -0.002 0.000 0.215 301 A C 1.470 178.999 177.584 -0.091 0.000 1.176 301 A CA 0.986 52.994 52.037 -0.049 0.000 0.632 301 A CB -0.627 18.348 19.000 -0.042 0.000 0.819 301 A HN 0.323 nan 8.150 nan 0.000 0.445 302 G N -1.134 107.615 108.800 -0.085 0.000 2.651 302 G HA2 0.457 4.416 3.960 -0.002 0.000 0.260 302 G HA3 0.457 4.416 3.960 -0.002 0.000 0.260 302 G C -0.460 174.285 174.900 -0.258 0.000 1.216 302 G CA 0.012 45.066 45.100 -0.078 0.000 0.913 302 G HN 0.608 nan 8.290 nan 0.000 0.535 303 I N -1.062 119.332 120.570 -0.294 0.000 2.918 303 I HA 0.647 4.816 4.170 -0.002 0.000 0.301 303 I C -0.661 175.260 176.117 -0.326 0.000 1.312 303 I CA -1.081 59.971 61.300 -0.413 0.000 1.007 303 I CB 2.135 39.991 38.000 -0.240 0.000 1.281 303 I HN 0.724 nan 8.210 nan 0.000 0.440 304 A N 5.476 128.102 122.820 -0.325 0.000 2.342 304 A HA 0.555 4.874 4.320 -0.002 0.000 0.323 304 A C -0.239 177.296 177.584 -0.082 0.000 1.125 304 A CA -0.524 51.425 52.037 -0.147 0.000 0.785 304 A CB 1.579 20.545 19.000 -0.057 0.000 1.221 304 A HN 0.837 nan 8.150 nan 0.000 0.463 305 L N 1.898 123.107 121.223 -0.023 0.000 2.168 305 L HA 0.231 4.570 4.340 -0.002 0.000 0.203 305 L C 0.505 177.413 176.870 0.062 0.000 1.078 305 L CA 1.933 56.800 54.840 0.045 0.000 0.780 305 L CB -0.301 41.855 42.059 0.162 0.000 0.939 305 L HN 0.968 nan 8.230 nan 0.000 0.451 306 N N -4.189 114.563 118.700 0.086 0.000 3.106 306 N HA 0.160 4.899 4.740 -0.002 0.000 0.253 306 N C -0.268 175.282 175.510 0.066 0.000 1.506 306 N CA -0.355 52.738 53.050 0.071 0.000 0.876 306 N CB -0.177 38.359 38.487 0.081 0.000 1.452 306 N HN -0.257 nan 8.380 nan 0.000 0.542 307 D N -1.057 119.370 120.400 0.045 0.000 2.384 307 D HA -0.031 4.608 4.640 -0.002 0.000 0.222 307 D C -0.120 176.191 176.300 0.018 0.000 0.976 307 D CA 1.205 55.217 54.000 0.019 0.000 0.915 307 D CB -0.380 40.425 40.800 0.009 0.000 0.896 307 D HN 0.548 nan 8.370 nan 0.000 0.523 308 N N -1.366 117.377 118.700 0.071 0.000 2.143 308 N HA 0.100 4.840 4.740 -0.002 0.000 0.222 308 N C -0.811 174.829 175.510 0.218 0.000 1.264 308 N CA -0.249 52.861 53.050 0.099 0.000 0.897 308 N CB 1.022 39.558 38.487 0.081 0.000 1.092 308 N HN -0.083 nan 8.380 nan 0.000 0.516 309 F N 2.088 122.039 119.950 0.002 0.000 2.612 309 F HA 0.545 5.071 4.527 -0.002 0.000 0.332 309 F C -0.779 175.030 175.800 0.015 0.000 1.167 309 F CA -1.422 56.584 58.000 0.011 0.000 0.970 309 F CB 0.885 39.889 39.000 0.007 0.000 1.234 309 F HN -0.202 nan 8.300 nan 0.000 0.453 310 V N 2.284 122.041 119.914 -0.262 0.000 3.159 310 V HA 0.644 4.763 4.120 -0.002 0.000 0.308 310 V C -1.550 174.397 176.094 -0.245 0.000 1.190 310 V CA -1.182 60.992 62.300 -0.209 0.000 1.037 310 V CB 2.065 33.890 31.823 0.003 0.000 1.060 310 V HN 0.706 nan 8.190 nan 0.000 0.437 311 K N 2.348 122.654 120.400 -0.157 0.000 2.394 311 K HA 0.715 5.034 4.320 -0.002 0.000 0.260 311 K C -1.481 175.133 176.600 0.024 0.000 0.967 311 K CA -0.675 55.544 56.287 -0.112 0.000 0.855 311 K CB 1.331 33.739 32.500 -0.152 0.000 1.101 311 K HN 0.831 nan 8.250 nan 0.000 0.433 312 L N 4.112 125.382 121.223 0.077 0.000 2.325 312 L HA 0.536 4.875 4.340 -0.002 0.000 0.278 312 L C -0.589 176.321 176.870 0.067 0.000 1.023 312 L CA -1.345 53.620 54.840 0.208 0.000 0.811 312 L CB 1.862 44.112 42.059 0.320 0.000 1.249 312 L HN 0.300 nan 8.230 nan 0.000 0.431 313 V N 1.957 121.849 119.914 -0.037 0.000 2.448 313 V HA 0.778 4.897 4.120 -0.002 0.000 0.295 313 V C -0.110 175.841 176.094 -0.238 0.000 1.025 313 V CA -0.454 61.717 62.300 -0.215 0.000 0.859 313 V CB 1.596 33.228 31.823 -0.318 0.000 0.988 313 V HN 0.872 nan 8.190 nan 0.000 0.431 314 A N 4.422 127.117 122.820 -0.210 0.000 2.375 314 A HA 0.773 5.092 4.320 -0.002 0.000 0.295 314 A C -1.349 176.142 177.584 -0.154 0.000 1.066 314 A CA -0.585 51.401 52.037 -0.085 0.000 0.722 314 A CB 0.763 19.813 19.000 0.084 0.000 1.206 314 A HN 0.747 nan 8.150 nan 0.000 0.435 315 W N 0.847 122.032 121.300 -0.192 0.000 2.253 315 W HA 0.631 5.289 4.660 -0.003 0.000 0.348 315 W C -0.034 176.492 176.519 0.012 0.000 1.229 315 W CA 0.446 57.607 57.345 -0.307 0.000 1.335 315 W CB 0.701 29.448 29.460 -1.188 0.000 1.165 315 W HN 0.691 nan 8.180 nan 0.000 0.631 316 Y N -1.004 119.338 120.300 0.070 0.000 2.424 316 Y HA 0.196 4.745 4.550 -0.002 0.000 0.323 316 Y C -1.054 174.919 175.900 0.121 0.000 1.174 316 Y CA -1.544 56.610 58.100 0.090 0.000 1.060 316 Y CB 0.728 39.227 38.460 0.065 0.000 1.314 316 Y HN 0.307 nan 8.280 nan 0.000 0.439 317 D N 4.610 125.147 120.400 0.228 0.000 2.402 317 D HA -0.005 4.634 4.640 -0.002 0.000 0.235 317 D C 0.736 177.152 176.300 0.193 0.000 1.226 317 D CA 0.173 54.286 54.000 0.189 0.000 0.918 317 D CB 0.556 41.554 40.800 0.329 0.000 1.043 317 D HN 0.862 nan 8.370 nan 0.000 0.506 318 N N 3.362 122.062 118.700 0.001 0.000 2.258 318 N HA -0.222 4.517 4.740 -0.002 0.000 0.187 318 N C 0.782 176.404 175.510 0.186 0.000 1.012 318 N CA 1.112 54.213 53.050 0.085 0.000 0.870 318 N CB 0.081 38.475 38.487 -0.155 0.000 0.977 318 N HN 0.571 nan 8.380 nan 0.000 0.434 319 E N -0.182 120.149 120.200 0.218 0.000 2.045 319 E HA -0.009 4.340 4.350 -0.002 0.000 0.190 319 E C 1.729 178.498 176.600 0.283 0.000 0.968 319 E CA 0.125 56.679 56.400 0.258 0.000 0.813 319 E CB -0.267 29.629 29.700 0.327 0.000 0.780 319 E HN 0.359 nan 8.360 nan 0.000 0.455 320 W N 1.743 123.073 121.300 0.051 0.000 2.379 320 W HA -0.094 4.565 4.660 -0.002 0.000 0.307 320 W C 2.081 178.639 176.519 0.064 0.000 1.200 320 W CA 1.557 58.890 57.345 -0.020 0.000 1.297 320 W CB -0.171 29.263 29.460 -0.042 0.000 1.140 320 W HN 0.130 nan 8.180 nan 0.000 0.507 321 G N -0.121 108.805 108.800 0.210 0.000 2.514 321 G HA2 -0.416 3.543 3.960 -0.002 0.000 0.217 321 G HA3 -0.416 3.543 3.960 -0.002 0.000 0.217 321 G C 1.250 176.173 174.900 0.039 0.000 1.198 321 G CA 1.377 46.544 45.100 0.111 0.000 0.780 321 G HN 0.386 nan 8.290 nan 0.000 0.565 322 Y N 1.803 122.115 120.300 0.019 0.000 2.207 322 Y HA -0.142 4.407 4.550 -0.002 0.000 0.287 322 Y C 3.175 179.025 175.900 -0.083 0.000 1.156 322 Y CA 1.744 59.840 58.100 -0.006 0.000 1.182 322 Y CB -0.223 38.270 38.460 0.055 0.000 0.979 322 Y HN 0.226 nan 8.280 nan 0.000 0.521 323 S N 0.248 115.903 115.700 -0.075 0.000 2.368 323 S HA -0.197 4.272 4.470 -0.002 0.000 0.225 323 S C 1.803 176.168 174.600 -0.392 0.000 1.030 323 S CA 1.283 59.344 58.200 -0.232 0.000 0.999 323 S CB -0.373 62.685 63.200 -0.237 0.000 0.844 323 S HN 0.583 nan 8.310 nan 0.000 0.459 324 N N 0.801 119.209 118.700 -0.487 0.000 2.166 324 N HA -0.027 4.712 4.740 -0.002 0.000 0.186 324 N C 1.740 177.064 175.510 -0.309 0.000 1.019 324 N CA 0.737 53.523 53.050 -0.439 0.000 0.856 324 N CB -0.101 38.115 38.487 -0.452 0.000 0.993 324 N HN 0.208 nan 8.380 nan 0.000 0.426 325 R N 0.948 121.267 120.500 -0.302 0.000 2.115 325 R HA 0.011 4.350 4.340 -0.002 0.000 0.230 325 R C 2.219 178.319 176.300 -0.332 0.000 1.111 325 R CA 0.327 56.259 56.100 -0.280 0.000 0.976 325 R CB -1.012 29.131 30.300 -0.261 0.000 0.870 325 R HN 0.111 nan 8.270 nan 0.000 0.445 326 V N 1.586 121.242 119.914 -0.430 0.000 2.295 326 V HA -0.230 3.889 4.120 -0.002 0.000 0.246 326 V C 2.365 178.307 176.094 -0.254 0.000 1.049 326 V CA 1.458 63.545 62.300 -0.356 0.000 1.024 326 V CB -0.356 31.271 31.823 -0.326 0.000 0.648 326 V HN 0.127 nan 8.190 nan 0.000 0.447 327 I N 0.042 120.464 120.570 -0.247 0.000 2.315 327 I HA -0.174 3.995 4.170 -0.002 0.000 0.248 327 I C 2.271 178.262 176.117 -0.210 0.000 1.117 327 I CA 1.540 62.709 61.300 -0.219 0.000 1.404 327 I CB -1.317 36.561 38.000 -0.202 0.000 1.071 327 I HN 0.350 nan 8.210 nan 0.000 0.419 328 D N 0.705 120.988 120.400 -0.195 0.000 2.144 328 D HA -0.163 4.476 4.640 -0.002 0.000 0.199 328 D C 2.191 178.398 176.300 -0.156 0.000 0.984 328 D CA 0.851 54.757 54.000 -0.157 0.000 0.834 328 D CB -0.231 40.487 40.800 -0.136 0.000 0.955 328 D HN 0.168 nan 8.370 nan 0.000 0.465 329 L N 0.949 122.063 121.223 -0.182 0.000 2.046 329 L HA -0.107 4.232 4.340 -0.002 0.000 0.208 329 L C 2.151 178.888 176.870 -0.222 0.000 1.077 329 L CA 1.305 56.033 54.840 -0.187 0.000 0.747 329 L CB -0.512 41.449 42.059 -0.164 0.000 0.896 329 L HN -0.006 nan 8.230 nan 0.000 0.432 330 I N -0.836 119.578 120.570 -0.260 0.000 2.179 330 I HA -0.327 3.842 4.170 -0.002 0.000 0.242 330 I C 2.614 178.483 176.117 -0.415 0.000 1.088 330 I CA 1.301 62.361 61.300 -0.400 0.000 1.357 330 I CB -0.330 37.391 38.000 -0.466 0.000 1.051 330 I HN 0.250 nan 8.210 nan 0.000 0.409 331 R N -0.514 119.814 120.500 -0.287 0.000 2.105 331 R HA -0.219 4.120 4.340 -0.002 0.000 0.239 331 R C 2.451 178.646 176.300 -0.174 0.000 1.135 331 R CA 1.405 57.373 56.100 -0.219 0.000 0.967 331 R CB -0.636 29.574 30.300 -0.150 0.000 0.861 331 R HN 0.501 nan 8.270 nan 0.000 0.442 332 H N 0.849 119.780 119.070 -0.231 0.000 2.357 332 H HA -0.044 4.511 4.556 -0.002 0.000 0.301 332 H C 1.962 177.147 175.328 -0.239 0.000 1.082 332 H CA 1.719 57.642 56.048 -0.209 0.000 1.342 332 H CB 0.082 29.708 29.762 -0.226 0.000 1.389 332 H HN 0.147 nan 8.280 nan 0.000 0.511 333 M N 0.102 119.517 119.600 -0.307 0.000 2.159 333 M HA -0.118 4.361 4.480 -0.002 0.000 0.263 333 M C 2.795 179.033 176.300 -0.104 0.000 1.063 333 M CA 1.527 56.593 55.300 -0.389 0.000 1.110 333 M CB -0.153 32.200 32.600 -0.412 0.000 1.374 333 M HN 0.319 nan 8.290 nan 0.000 0.411 334 A N -0.098 122.652 122.820 -0.118 0.000 1.930 334 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 334 A C 2.006 179.558 177.584 -0.055 0.000 1.175 334 A CA 1.501 53.530 52.037 -0.013 0.000 0.627 334 A CB -0.306 18.628 19.000 -0.110 0.000 0.815 334 A HN 0.216 nan 8.150 nan 0.000 0.443 335 K N -0.117 120.197 120.400 -0.144 0.000 2.486 335 K HA 0.010 4.329 4.320 -0.002 0.000 0.194 335 K C 1.247 177.752 176.600 -0.159 0.000 1.033 335 K CA 1.344 57.544 56.287 -0.146 0.000 1.004 335 K CB -0.163 32.232 32.500 -0.174 0.000 0.798 335 K HN 0.646 nan 8.250 nan 0.000 0.495 336 T N -3.089 111.362 114.554 -0.171 0.000 3.182 336 T HA 0.169 4.518 4.350 -0.002 0.000 0.277 336 T C 0.609 175.332 174.700 0.038 0.000 1.013 336 T CA -0.635 61.409 62.100 -0.093 0.000 0.900 336 T CB 0.107 68.888 68.868 -0.146 0.000 1.098 336 T HN 0.067 nan 8.240 nan 0.000 0.543 337 Q N 0.000 119.825 119.800 0.042 0.000 2.315 337 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 337 Q CA 0.000 55.843 55.803 0.067 0.000 1.022 337 Q CB 0.000 28.775 28.738 0.061 0.000 1.108 337 Q HN 0.000 nan 8.270 nan 0.000 0.481