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 2c47_1_A DATA FIRST_RESID 4 DATA SEQUENCE PNFRVGKKIX XXXXXELRLG KNLYTNEYVA IKLEPIKSRA PQLHLEYRFY DATA SEQUENCE KQLSATEGVP QVYYFGPXGK YNAMVLELLG PSLEDLFDLC DRTFTLKTVL DATA SEQUENCE MIAIQLITRM EYVHTKSLIY RDVKPENFLV GRPGTKRQHA IHIIDFGLAK DATA SEQUENCE EYIDPETKKH IPYREHKSLT GTARYMSINT HLGKEQSRRD DLEALGHMFM DATA SEQUENCE YFLRGSLPWQ GLKADTLKER YQKIGDTKRA TPIEVLCENF PEEMATYLRY DATA SEQUENCE VRRLDFFEKP DYDYLRKLFT DLFDRSGFVF DYEYDWAGKP LPTPI 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 176.832 177.300 -0.780 0.000 1.155 4 P CA 0.000 62.860 63.100 -0.399 0.000 0.800 4 P CB 0.000 31.402 31.700 -0.497 0.000 0.726 5 N N 0.162 118.240 118.700 -1.036 0.000 2.408 5 N HA 0.571 5.312 4.740 0.001 0.000 0.280 5 N C -1.135 173.717 175.510 -1.097 0.000 1.002 5 N CA 0.061 52.557 53.050 -0.922 0.000 0.907 5 N CB 1.257 39.280 38.487 -0.772 0.000 1.161 5 N HN 0.208 nan 8.380 nan 0.000 0.488 6 F N 0.388 120.163 119.950 -0.291 0.000 2.576 6 F HA 0.503 5.030 4.527 0.001 0.000 0.313 6 F C 0.588 176.286 175.800 -0.170 0.000 1.078 6 F CA -1.032 56.839 58.000 -0.214 0.000 0.921 6 F CB 2.292 41.181 39.000 -0.186 0.000 1.232 6 F HN 0.028 nan 8.300 nan 0.000 0.459 7 R N 0.880 121.424 120.500 0.074 0.000 2.778 7 R HA 0.738 5.079 4.340 0.001 0.000 0.277 7 R C -1.553 174.770 176.300 0.039 0.000 0.977 7 R CA -1.158 54.956 56.100 0.023 0.000 0.950 7 R CB 2.745 33.039 30.300 -0.011 0.000 1.165 7 R HN 0.476 nan 8.270 nan 0.000 0.474 8 V N 1.819 121.740 119.914 0.013 0.000 2.513 8 V HA 0.726 4.846 4.120 0.001 0.000 0.299 8 V C -0.032 176.063 176.094 0.001 0.000 1.035 8 V CA -0.016 62.283 62.300 -0.002 0.000 0.889 8 V CB 1.505 33.308 31.823 -0.033 0.000 0.988 8 V HN 0.932 nan 8.190 nan 0.000 0.440 9 G N 5.454 114.257 108.800 0.006 0.000 3.247 9 G HA2 0.403 4.363 3.960 0.001 0.000 0.163 9 G HA3 0.403 4.363 3.960 0.001 0.000 0.163 9 G C -0.366 174.529 174.900 -0.008 0.000 1.206 9 G CA -0.555 44.552 45.100 0.011 0.000 0.918 9 G HN 0.893 nan 8.290 nan 0.000 0.625 10 K N 0.486 120.883 120.400 -0.004 0.000 2.107 10 K HA 0.399 4.720 4.320 0.001 0.000 0.251 10 K C -0.412 176.173 176.600 -0.025 0.000 1.012 10 K CA -0.478 55.801 56.287 -0.015 0.000 0.920 10 K CB 1.160 33.654 32.500 -0.011 0.000 1.033 10 K HN 0.167 nan 8.250 nan 0.000 0.478 11 K N 1.336 121.720 120.400 -0.027 0.000 2.436 11 K HA 0.093 4.414 4.320 0.001 0.000 0.275 11 K C 0.238 176.822 176.600 -0.027 0.000 0.999 11 K CA 0.150 56.420 56.287 -0.029 0.000 0.980 11 K CB 0.099 32.586 32.500 -0.022 0.000 0.919 11 K HN 0.645 nan 8.250 nan 0.000 0.484 20 L N 4.132 125.342 121.223 -0.021 0.000 2.341 20 L HA 0.666 5.006 4.340 0.001 0.000 0.278 20 L C -1.176 175.669 176.870 -0.040 0.000 1.005 20 L CA -0.299 54.526 54.840 -0.024 0.000 0.818 20 L CB 1.264 43.317 42.059 -0.010 0.000 1.259 20 L HN 0.486 nan 8.230 nan 0.000 0.418 21 R N 3.526 123.996 120.500 -0.050 0.000 2.854 21 R HA 0.528 4.868 4.340 0.001 0.000 0.271 21 R C -1.322 174.959 176.300 -0.032 0.000 0.996 21 R CA -1.147 54.924 56.100 -0.049 0.000 0.961 21 R CB 1.982 32.240 30.300 -0.069 0.000 1.182 21 R HN 0.554 nan 8.270 nan 0.000 0.479 22 L N 0.520 121.731 121.223 -0.019 0.000 2.371 22 L HA 0.552 4.892 4.340 0.001 0.000 0.272 22 L C 0.233 177.128 176.870 0.041 0.000 1.124 22 L CA 0.614 55.460 54.840 0.010 0.000 0.816 22 L CB 1.244 43.303 42.059 0.001 0.000 1.129 22 L HN 0.800 nan 8.230 nan 0.000 0.448 23 G N 1.752 110.602 108.800 0.084 0.000 2.788 23 G HA2 0.625 4.585 3.960 0.001 0.000 0.293 23 G HA3 0.625 4.585 3.960 0.001 0.000 0.293 23 G C -1.784 173.201 174.900 0.142 0.000 1.392 23 G CA -0.589 44.562 45.100 0.085 0.000 0.810 23 G HN 0.493 nan 8.290 nan 0.000 0.508 24 K N 0.041 120.503 120.400 0.103 0.000 2.501 24 K HA 0.460 4.780 4.320 0.001 0.000 0.252 24 K C -1.073 175.609 176.600 0.136 0.000 0.934 24 K CA -0.959 55.352 56.287 0.039 0.000 0.797 24 K CB 1.724 34.176 32.500 -0.080 0.000 1.270 24 K HN 0.797 nan 8.250 nan 0.000 0.431 25 N N 3.393 122.168 118.700 0.126 0.000 2.442 25 N HA 0.044 4.785 4.740 0.001 0.000 0.265 25 N C 0.775 176.202 175.510 -0.138 0.000 1.138 25 N CA -0.220 52.854 53.050 0.040 0.000 0.956 25 N CB 1.218 39.728 38.487 0.039 0.000 1.067 25 N HN 0.581 nan 8.380 nan 0.000 0.474 26 L N 5.567 126.617 121.223 -0.288 0.000 2.201 26 L HA -0.032 4.309 4.340 0.001 0.000 0.212 26 L C 1.204 178.031 176.870 -0.071 0.000 1.105 26 L CA 1.608 56.301 54.840 -0.243 0.000 0.775 26 L CB -0.625 41.191 42.059 -0.405 0.000 0.913 26 L HN 0.665 nan 8.230 nan 0.000 0.440 27 Y N -1.796 118.408 120.300 -0.160 0.000 2.476 27 Y HA -0.054 4.497 4.550 0.001 0.000 0.283 27 Y C 2.300 178.136 175.900 -0.107 0.000 1.109 27 Y CA 0.598 58.621 58.100 -0.128 0.000 1.246 27 Y CB 0.009 38.388 38.460 -0.136 0.000 1.068 27 Y HN 0.311 nan 8.280 nan 0.000 0.552 28 T N -4.040 110.533 114.554 0.031 0.000 3.037 28 T HA 0.033 4.384 4.350 0.001 0.000 0.252 28 T C 0.761 175.433 174.700 -0.046 0.000 1.073 28 T CA 0.267 62.359 62.100 -0.013 0.000 1.091 28 T CB -0.136 68.712 68.868 -0.034 0.000 0.935 28 T HN 0.178 nan 8.240 nan 0.000 0.488 29 N N 1.664 120.320 118.700 -0.074 0.000 2.741 29 N HA -0.123 4.618 4.740 0.001 0.000 0.251 29 N C -0.871 174.510 175.510 -0.215 0.000 1.112 29 N CA 0.867 53.832 53.050 -0.142 0.000 0.750 29 N CB -0.980 37.436 38.487 -0.118 0.000 1.119 29 N HN 0.706 nan 8.380 nan 0.000 0.561 30 E N 0.197 120.312 120.200 -0.141 0.000 2.313 30 E HA 0.101 4.452 4.350 0.001 0.000 0.276 30 E C 0.149 176.678 176.600 -0.119 0.000 1.031 30 E CA -0.240 56.096 56.400 -0.106 0.000 0.857 30 E CB 0.491 30.173 29.700 -0.030 0.000 1.040 30 E HN 0.190 nan 8.360 nan 0.000 0.408 31 Y N 0.737 121.051 120.300 0.025 0.000 2.397 31 Y HA 0.142 4.693 4.550 0.001 0.000 0.335 31 Y C 0.905 176.823 175.900 0.029 0.000 1.213 31 Y CA -0.300 57.814 58.100 0.023 0.000 1.391 31 Y CB 0.742 39.209 38.460 0.012 0.000 1.293 31 Y HN 0.255 nan 8.280 nan 0.000 0.557 32 V N -1.021 119.011 119.914 0.197 0.000 3.182 32 V HA 0.977 5.097 4.120 0.001 0.000 0.308 32 V C -0.883 175.237 176.094 0.042 0.000 1.240 32 V CA -1.437 60.921 62.300 0.097 0.000 1.063 32 V CB 1.487 33.315 31.823 0.009 0.000 1.076 32 V HN 0.847 nan 8.190 nan 0.000 0.446 33 A N 1.577 124.391 122.820 -0.009 0.000 2.324 33 A HA 0.929 5.250 4.320 0.001 0.000 0.330 33 A C -0.642 176.901 177.584 -0.069 0.000 1.165 33 A CA -0.727 51.289 52.037 -0.034 0.000 0.813 33 A CB 0.758 19.735 19.000 -0.039 0.000 1.197 33 A HN 0.925 nan 8.150 nan 0.000 0.484 34 I N 1.812 122.346 120.570 -0.061 0.000 2.439 34 I HA 0.317 4.487 4.170 0.001 0.000 0.285 34 I C -0.136 175.955 176.117 -0.043 0.000 1.021 34 I CA -0.442 60.816 61.300 -0.070 0.000 1.091 34 I CB 1.945 39.895 38.000 -0.084 0.000 1.242 34 I HN 0.658 nan 8.210 nan 0.000 0.439 35 K N 6.976 127.370 120.400 -0.010 0.000 2.183 35 K HA 0.674 4.995 4.320 0.001 0.000 0.274 35 K C -1.297 175.320 176.600 0.029 0.000 1.009 35 K CA -0.442 55.859 56.287 0.024 0.000 0.888 35 K CB 1.154 33.700 32.500 0.077 0.000 1.078 35 K HN 0.546 nan 8.250 nan 0.000 0.459 36 L N 3.236 124.463 121.223 0.006 0.000 2.365 36 L HA 0.468 4.808 4.340 0.001 0.000 0.273 36 L C -0.558 176.395 176.870 0.137 0.000 1.000 36 L CA -0.683 54.158 54.840 0.001 0.000 0.819 36 L CB 1.974 43.870 42.059 -0.271 0.000 1.284 36 L HN 0.697 nan 8.230 nan 0.000 0.418 37 E N 4.077 124.424 120.200 0.245 0.000 2.256 37 E HA 0.417 4.767 4.350 0.001 0.000 0.268 37 E C -2.590 174.178 176.600 0.279 0.000 0.877 37 E CA -2.150 54.405 56.400 0.257 0.000 0.757 37 E CB 2.635 32.460 29.700 0.209 0.000 1.183 37 E HN 0.197 nan 8.360 nan 0.000 0.418 38 P HA -0.040 nan 4.420 nan 0.000 0.260 38 P C 0.543 177.816 177.300 -0.046 0.000 1.172 38 P CA 0.504 63.559 63.100 -0.076 0.000 0.760 38 P CB 0.443 32.103 31.700 -0.067 0.000 0.773 39 I N 3.100 123.599 120.570 -0.117 0.000 2.454 39 I HA -0.212 3.958 4.170 0.001 0.000 0.254 39 I C 1.268 177.356 176.117 -0.048 0.000 1.156 39 I CA 1.427 62.690 61.300 -0.061 0.000 1.433 39 I CB 0.129 38.080 38.000 -0.081 0.000 1.082 39 I HN 0.305 nan 8.210 nan 0.000 0.432 40 K N 0.351 120.709 120.400 -0.069 0.000 2.596 40 K HA 0.099 4.419 4.320 0.001 0.000 0.211 40 K C 0.463 177.050 176.600 -0.022 0.000 1.046 40 K CA -0.188 56.071 56.287 -0.046 0.000 1.202 40 K CB 0.172 32.637 32.500 -0.058 0.000 0.925 40 K HN 0.078 nan 8.250 nan 0.000 0.486 41 S N 1.400 117.099 115.700 -0.002 0.000 2.533 41 S HA 0.220 4.691 4.470 0.001 0.000 0.282 41 S C 0.267 174.883 174.600 0.026 0.000 1.304 41 S CA -0.575 57.638 58.200 0.022 0.000 1.063 41 S CB 0.299 63.532 63.200 0.055 0.000 0.881 41 S HN 0.471 nan 8.310 nan 0.000 0.493 42 R N 3.214 123.728 120.500 0.023 0.000 2.340 42 R HA 0.708 5.048 4.340 0.001 0.000 0.300 42 R C 0.996 177.321 176.300 0.041 0.000 1.069 42 R CA 0.108 56.224 56.100 0.027 0.000 0.984 42 R CB -0.984 29.327 30.300 0.018 0.000 1.003 42 R HN 2.275 nan 8.270 nan 0.000 0.459 43 A N 2.331 125.182 122.820 0.052 0.000 2.815 43 A HA -0.042 4.278 4.320 0.001 0.000 0.292 43 A C -2.135 175.507 177.584 0.097 0.000 1.457 43 A CA 0.087 52.164 52.037 0.066 0.000 0.735 43 A CB -1.859 17.170 19.000 0.048 0.000 1.056 43 A HN 0.698 nan 8.150 nan 0.000 0.474 44 P HA 0.340 nan 4.420 nan 0.000 0.271 44 P C 0.644 178.095 177.300 0.252 0.000 1.233 44 P CA 0.329 63.565 63.100 0.227 0.000 0.764 44 P CB 0.698 32.542 31.700 0.241 0.000 0.825 45 Q N 1.670 121.546 119.800 0.127 0.000 2.280 45 Q HA 0.100 4.441 4.340 0.001 0.000 0.244 45 Q C 1.439 177.376 176.000 -0.106 0.000 0.847 45 Q CA -0.151 55.618 55.803 -0.056 0.000 0.945 45 Q CB -0.107 28.631 28.738 0.000 0.000 1.115 45 Q HN 0.268 nan 8.270 nan 0.000 0.513 46 L N 1.114 122.400 121.223 0.106 0.000 2.083 46 L HA -0.184 4.157 4.340 0.001 0.000 0.209 46 L C 2.200 179.065 176.870 -0.009 0.000 1.083 46 L CA 2.225 57.163 54.840 0.164 0.000 0.752 46 L CB -0.279 41.992 42.059 0.353 0.000 0.899 46 L HN 0.358 nan 8.230 nan 0.000 0.433 47 H N -2.417 116.562 119.070 -0.152 0.000 2.421 47 H HA -0.121 4.435 4.556 0.000 0.000 0.298 47 H C 1.957 177.068 175.328 -0.363 0.000 1.087 47 H CA 1.638 57.314 56.048 -0.620 0.000 1.330 47 H CB -0.738 28.820 29.762 -0.341 0.000 1.388 47 H HN 0.369 nan 8.280 nan 0.000 0.526 48 L N 0.310 121.059 121.223 -0.790 0.000 2.056 48 L HA -0.108 4.232 4.340 0.001 0.000 0.207 48 L C 2.783 179.289 176.870 -0.608 0.000 1.078 48 L CA 1.730 56.160 54.840 -0.683 0.000 0.749 48 L CB -0.442 41.223 42.059 -0.657 0.000 0.901 48 L HN 0.438 nan 8.230 nan 0.000 0.433 49 E N -0.183 119.853 120.200 -0.273 0.000 2.106 49 E HA -0.275 4.076 4.350 0.001 0.000 0.192 49 E C 2.225 178.885 176.600 0.100 0.000 0.984 49 E CA 1.036 57.446 56.400 0.017 0.000 0.806 49 E CB -0.150 29.663 29.700 0.189 0.000 0.750 49 E HN 0.409 nan 8.360 nan 0.000 0.458 50 Y N 1.650 121.891 120.300 -0.099 0.000 2.114 50 Y HA -0.257 4.294 4.550 0.001 0.000 0.282 50 Y C 2.167 178.006 175.900 -0.102 0.000 1.165 50 Y CA 2.122 60.166 58.100 -0.093 0.000 1.148 50 Y CB -0.221 37.967 38.460 -0.455 0.000 0.972 50 Y HN -0.059 nan 8.280 nan 0.000 0.504 51 R N -0.789 119.492 120.500 -0.365 0.000 2.096 51 R HA -0.214 4.126 4.340 0.001 0.000 0.240 51 R C 2.358 178.488 176.300 -0.283 0.000 1.139 51 R CA 2.150 58.009 56.100 -0.402 0.000 0.952 51 R CB -0.854 29.195 30.300 -0.419 0.000 0.854 51 R HN 0.410 nan 8.270 nan 0.000 0.436 52 F N -0.869 118.933 119.950 -0.247 0.000 2.102 52 F HA -0.257 4.271 4.527 0.001 0.000 0.298 52 F C 2.124 177.658 175.800 -0.443 0.000 1.105 52 F CA 0.848 58.648 58.000 -0.334 0.000 1.239 52 F CB -0.417 38.370 39.000 -0.356 0.000 0.991 52 F HN 0.054 nan 8.300 nan 0.000 0.474 53 Y N 0.556 120.732 120.300 -0.206 0.000 2.256 53 Y HA -0.298 4.252 4.550 0.000 0.000 0.288 53 Y C 2.608 178.355 175.900 -0.256 0.000 1.155 53 Y CA 1.755 59.694 58.100 -0.268 0.000 1.203 53 Y CB -0.696 37.670 38.460 -0.156 0.000 0.980 53 Y HN 0.027 nan 8.280 nan 0.000 0.530 54 K N 0.300 120.585 120.400 -0.191 0.000 2.062 54 K HA -0.181 4.140 4.320 0.001 0.000 0.205 54 K C 1.780 178.313 176.600 -0.112 0.000 1.051 54 K CA 1.547 57.706 56.287 -0.214 0.000 0.941 54 K CB -0.942 31.322 32.500 -0.394 0.000 0.719 54 K HN 0.459 nan 8.250 nan 0.000 0.440 55 Q N -0.478 119.258 119.800 -0.107 0.000 2.173 55 Q HA -0.058 4.282 4.340 0.001 0.000 0.208 55 Q C 1.748 177.727 176.000 -0.034 0.000 0.989 55 Q CA 1.568 57.334 55.803 -0.061 0.000 0.872 55 Q CB -0.229 28.488 28.738 -0.034 0.000 0.909 55 Q HN 0.596 nan 8.270 nan 0.000 0.420 56 L N -0.344 120.857 121.223 -0.036 0.000 2.628 56 L HA 0.084 4.424 4.340 0.001 0.000 0.229 56 L C 1.796 178.740 176.870 0.122 0.000 1.137 56 L CA -0.256 54.639 54.840 0.092 0.000 0.909 56 L CB 0.277 42.304 42.059 -0.054 0.000 1.137 56 L HN 0.037 nan 8.230 nan 0.000 0.470 57 S N 1.231 116.966 115.700 0.058 0.000 2.387 57 S HA -0.211 4.260 4.470 0.001 0.000 0.230 57 S C 2.063 176.690 174.600 0.045 0.000 1.035 57 S CA 1.483 59.707 58.200 0.039 0.000 1.014 57 S CB -0.145 63.067 63.200 0.019 0.000 0.836 57 S HN 0.551 nan 8.310 nan 0.000 0.466 58 A N 0.551 123.428 122.820 0.094 0.000 2.255 58 A HA 0.205 4.525 4.320 0.001 0.000 0.206 58 A C 1.038 178.618 177.584 -0.005 0.000 1.193 58 A CA 0.500 52.586 52.037 0.081 0.000 0.794 58 A CB -0.228 18.851 19.000 0.132 0.000 0.794 58 A HN 0.359 nan 8.150 nan 0.000 0.481 59 T N -2.491 111.970 114.554 -0.154 0.000 2.932 59 T HA 0.526 4.877 4.350 0.001 0.000 0.289 59 T C 0.800 175.387 174.700 -0.188 0.000 1.039 59 T CA 0.414 62.298 62.100 -0.358 0.000 1.024 59 T CB 1.641 69.908 68.868 -1.002 0.000 1.090 59 T HN 0.361 nan 8.240 nan 0.000 0.496 60 E N 1.229 121.331 120.200 -0.162 0.000 2.479 60 E HA 0.249 4.599 4.350 0.001 0.000 0.193 60 E C 1.638 178.176 176.600 -0.102 0.000 1.049 60 E CA 0.608 56.962 56.400 -0.076 0.000 0.870 60 E CB -0.432 29.233 29.700 -0.058 0.000 0.944 60 E HN 0.814 nan 8.360 nan 0.000 0.492 61 G N 0.315 109.007 108.800 -0.179 0.000 3.042 61 G HA2 0.336 4.297 3.960 0.001 0.000 0.212 61 G HA3 0.336 4.297 3.960 0.001 0.000 0.212 61 G C 0.723 175.640 174.900 0.028 0.000 1.166 61 G CA 0.795 45.773 45.100 -0.203 0.000 0.767 61 G HN 0.713 nan 8.290 nan 0.000 0.546 62 V N -2.769 117.215 119.914 0.117 0.000 2.815 62 V HA 0.674 4.795 4.120 0.001 0.000 0.314 62 V C -2.539 173.692 176.094 0.228 0.000 1.064 62 V CA -3.203 59.247 62.300 0.250 0.000 0.952 62 V CB 1.997 33.967 31.823 0.244 0.000 1.020 62 V HN -0.104 nan 8.190 nan 0.000 0.439 63 P HA 0.174 nan 4.420 nan 0.000 0.268 63 P C -0.620 176.605 177.300 -0.125 0.000 1.205 63 P CA 0.044 63.131 63.100 -0.022 0.000 0.771 63 P CB 0.481 32.116 31.700 -0.109 0.000 0.858 64 Q N 0.450 120.133 119.800 -0.195 0.000 2.373 64 Q HA 0.291 4.631 4.340 0.001 0.000 0.255 64 Q C 0.024 175.627 176.000 -0.662 0.000 0.980 64 Q CA -0.440 55.155 55.803 -0.346 0.000 0.882 64 Q CB 0.738 29.289 28.738 -0.312 0.000 1.249 64 Q HN 0.370 nan 8.270 nan 0.000 0.438 65 V N 0.143 119.743 119.914 -0.523 0.000 2.483 65 V HA 0.313 4.433 4.120 0.001 0.000 0.295 65 V C -0.673 175.231 176.094 -0.317 0.000 1.035 65 V CA -0.278 61.764 62.300 -0.430 0.000 0.896 65 V CB 0.822 32.580 31.823 -0.110 0.000 0.986 65 V HN 0.870 nan 8.190 nan 0.000 0.447 66 Y N 3.050 123.421 120.300 0.118 0.000 2.483 66 Y HA 0.478 5.028 4.550 0.001 0.000 0.258 66 Y C 0.301 176.407 175.900 0.344 0.000 1.083 66 Y CA -0.122 58.104 58.100 0.210 0.000 1.283 66 Y CB 0.948 39.535 38.460 0.212 0.000 1.178 66 Y HN 0.759 nan 8.280 nan 0.000 0.515 67 Y N -0.243 120.181 120.300 0.207 0.000 2.521 67 Y HA 0.412 4.962 4.550 0.000 0.000 0.326 67 Y C -2.423 173.479 175.900 0.004 0.000 1.176 67 Y CA -2.246 55.944 58.100 0.149 0.000 1.079 67 Y CB 1.336 39.941 38.460 0.241 0.000 1.341 67 Y HN -0.109 nan 8.280 nan 0.000 0.456 68 F N 5.104 124.415 119.950 -1.066 0.000 2.557 68 F HA 0.872 5.399 4.527 0.000 0.000 0.316 68 F C -0.305 174.745 175.800 -1.251 0.000 1.141 68 F CA 0.317 57.660 58.000 -1.096 0.000 0.922 68 F CB 1.875 40.055 39.000 -1.367 0.000 1.194 68 F HN 0.834 nan 8.300 nan 0.000 0.443 69 G N 4.652 112.488 108.800 -1.607 0.000 2.333 69 G HA2 0.332 4.293 3.960 0.001 0.000 0.288 69 G HA3 0.332 4.293 3.960 0.001 0.000 0.288 69 G C -3.414 171.278 174.900 -0.347 0.000 1.286 69 G CA -0.886 43.698 45.100 -0.861 0.000 0.865 69 G HN 0.432 nan 8.290 nan 0.000 0.506 73 K N 0.609 121.020 120.400 0.019 0.000 2.522 73 K HA 0.301 4.622 4.320 0.001 0.000 0.194 73 K C -0.731 175.600 176.600 -0.449 0.000 1.026 73 K CA 0.285 56.453 56.287 -0.199 0.000 1.119 73 K CB -0.392 31.939 32.500 -0.281 0.000 0.856 73 K HN 0.423 nan 8.250 nan 0.000 0.513 74 Y N -0.527 119.765 120.300 -0.014 0.000 2.576 74 Y HA 0.303 4.854 4.550 0.002 0.000 0.346 74 Y C 0.503 176.372 175.900 -0.051 0.000 1.018 74 Y CA -1.218 56.871 58.100 -0.018 0.000 1.050 74 Y CB 1.208 39.662 38.460 -0.009 0.000 1.280 74 Y HN -0.154 nan 8.280 nan 0.000 0.474 75 N N 0.897 119.655 118.700 0.097 0.000 2.509 75 N HA 0.705 5.445 4.740 0.001 0.000 0.287 75 N C -1.144 174.331 175.510 -0.058 0.000 1.121 75 N CA -0.254 52.739 53.050 -0.093 0.000 0.977 75 N CB 1.809 40.205 38.487 -0.152 0.000 1.167 75 N HN 0.733 nan 8.380 nan 0.000 0.476 76 A N 1.485 124.176 122.820 -0.215 0.000 2.414 76 A HA 0.600 4.921 4.320 0.001 0.000 0.306 76 A C -0.836 176.691 177.584 -0.095 0.000 1.054 76 A CA -0.637 51.361 52.037 -0.065 0.000 0.724 76 A CB 1.378 20.404 19.000 0.043 0.000 1.267 76 A HN 0.673 nan 8.150 nan 0.000 0.418 77 M N 3.404 123.047 119.600 0.072 0.000 2.125 77 M HA 0.521 5.001 4.480 0.001 0.000 0.321 77 M C -1.732 174.593 176.300 0.041 0.000 0.983 77 M CA -0.529 54.858 55.300 0.144 0.000 0.934 77 M CB 1.168 33.929 32.600 0.268 0.000 1.542 77 M HN 0.411 nan 8.290 nan 0.000 0.424 78 V N 6.891 126.812 119.914 0.012 0.000 2.370 78 V HA 0.521 4.642 4.120 0.001 0.000 0.279 78 V C -0.144 175.856 176.094 -0.157 0.000 1.029 78 V CA -0.576 61.630 62.300 -0.156 0.000 0.870 78 V CB 1.111 32.651 31.823 -0.472 0.000 0.984 78 V HN 0.827 nan 8.190 nan 0.000 0.451 79 L N 1.488 122.605 121.223 -0.176 0.000 2.327 79 L HA 0.742 5.082 4.340 0.001 0.000 0.258 79 L C -0.033 176.759 176.870 -0.129 0.000 1.024 79 L CA -1.016 53.658 54.840 -0.278 0.000 0.825 79 L CB 1.880 43.734 42.059 -0.341 0.000 1.386 79 L HN 0.573 nan 8.230 nan 0.000 0.417 80 E N 1.128 121.214 120.200 -0.190 0.000 2.502 80 E HA 0.077 4.427 4.350 0.001 0.000 0.261 80 E C -1.144 175.447 176.600 -0.015 0.000 0.974 80 E CA -0.430 55.992 56.400 0.037 0.000 0.936 80 E CB 1.035 30.724 29.700 -0.018 0.000 0.926 80 E HN 0.518 nan 8.360 nan 0.000 0.459 81 L N 6.049 127.293 121.223 0.034 0.000 2.265 81 L HA 0.326 4.667 4.340 0.001 0.000 0.288 81 L C -0.965 175.875 176.870 -0.048 0.000 1.058 81 L CA 0.042 54.879 54.840 -0.005 0.000 0.809 81 L CB 0.591 42.672 42.059 0.036 0.000 1.179 81 L HN 0.598 nan 8.230 nan 0.000 0.429 82 L N 3.491 124.658 121.223 -0.093 0.000 2.491 82 L HA 0.752 5.093 4.340 0.001 0.000 0.264 82 L C 0.954 177.764 176.870 -0.101 0.000 1.053 82 L CA -0.688 54.063 54.840 -0.148 0.000 0.858 82 L CB 1.034 42.952 42.059 -0.235 0.000 1.519 82 L HN 0.695 nan 8.230 nan 0.000 0.508 83 G N -0.874 107.865 108.800 -0.101 0.000 2.543 83 G HA2 0.488 4.449 3.960 0.001 0.000 0.267 83 G HA3 0.488 4.449 3.960 0.001 0.000 0.267 83 G C -2.662 172.184 174.900 -0.090 0.000 1.406 83 G CA -0.973 44.080 45.100 -0.080 0.000 1.048 83 G HN 0.293 nan 8.290 nan 0.000 0.548 84 P HA 0.186 nan 4.420 nan 0.000 0.272 84 P C 0.178 177.396 177.300 -0.137 0.000 1.230 84 P CA -0.320 62.703 63.100 -0.129 0.000 0.788 84 P CB 0.873 32.466 31.700 -0.178 0.000 0.949 85 S N 0.993 116.639 115.700 -0.090 0.000 2.645 85 S HA 0.209 4.680 4.470 0.001 0.000 0.266 85 S C 1.297 175.850 174.600 -0.079 0.000 1.258 85 S CA -0.560 57.615 58.200 -0.042 0.000 0.990 85 S CB -0.034 63.171 63.200 0.009 0.000 0.967 85 S HN 0.301 nan 8.310 nan 0.000 0.556 86 L N 0.081 121.312 121.223 0.013 0.000 2.201 86 L HA -0.052 4.289 4.340 0.001 0.000 0.212 86 L C 2.803 179.783 176.870 0.184 0.000 1.105 86 L CA 1.519 56.375 54.840 0.025 0.000 0.775 86 L CB -0.623 41.552 42.059 0.194 0.000 0.913 86 L HN 0.812 nan 8.230 nan 0.000 0.440 87 E N 0.553 120.881 120.200 0.213 0.000 2.106 87 E HA -0.209 4.142 4.350 0.001 0.000 0.192 87 E C 1.698 178.417 176.600 0.197 0.000 0.984 87 E CA 1.294 57.861 56.400 0.277 0.000 0.806 87 E CB 0.007 29.846 29.700 0.231 0.000 0.750 87 E HN 0.312 nan 8.360 nan 0.000 0.458 88 D N 0.026 120.471 120.400 0.076 0.000 2.104 88 D HA -0.159 4.482 4.640 0.001 0.000 0.194 88 D C 1.994 178.286 176.300 -0.014 0.000 0.994 88 D CA 1.181 55.188 54.000 0.012 0.000 0.830 88 D CB -0.191 40.579 40.800 -0.049 0.000 0.959 88 D HN 0.278 nan 8.370 nan 0.000 0.452 89 L N -0.431 120.743 121.223 -0.083 0.000 2.156 89 L HA -0.089 4.252 4.340 0.001 0.000 0.208 89 L C 2.315 179.282 176.870 0.161 0.000 1.095 89 L CA 0.295 55.065 54.840 -0.118 0.000 0.770 89 L CB -0.315 41.323 42.059 -0.702 0.000 0.914 89 L HN -0.067 nan 8.230 nan 0.000 0.439 90 F N 1.440 121.375 119.950 -0.024 0.000 2.102 90 F HA -0.243 4.285 4.527 0.001 0.000 0.298 90 F C 2.269 177.938 175.800 -0.220 0.000 1.105 90 F CA 1.633 59.423 58.000 -0.349 0.000 1.239 90 F CB -0.292 38.570 39.000 -0.230 0.000 0.991 90 F HN 0.113 nan 8.300 nan 0.000 0.474 91 D N 0.278 120.654 120.400 -0.040 0.000 2.123 91 D HA -0.193 4.448 4.640 0.001 0.000 0.196 91 D C 2.393 178.627 176.300 -0.110 0.000 0.992 91 D CA 1.305 55.243 54.000 -0.104 0.000 0.833 91 D CB -0.598 40.199 40.800 -0.005 0.000 0.954 91 D HN 0.266 nan 8.370 nan 0.000 0.455 92 L N 0.217 121.413 121.223 -0.044 0.000 2.127 92 L HA -0.171 4.169 4.340 0.001 0.000 0.211 92 L C 1.796 178.661 176.870 -0.009 0.000 1.089 92 L CA 1.155 55.991 54.840 -0.007 0.000 0.757 92 L CB -0.016 42.071 42.059 0.047 0.000 0.899 92 L HN 0.088 nan 8.230 nan 0.000 0.434 93 C N 0.287 119.561 119.300 -0.045 0.000 2.435 93 C HA 0.186 4.647 4.460 0.001 0.000 0.326 93 C C 0.286 175.138 174.990 -0.230 0.000 1.328 93 C CA -1.013 57.972 59.018 -0.055 0.000 1.741 93 C CB -1.799 25.998 27.740 0.095 0.000 1.998 93 C HN 0.537 nan 8.230 nan 0.000 0.585 94 D N 1.795 122.047 120.400 -0.248 0.000 2.772 94 D HA -0.184 4.457 4.640 0.001 0.000 0.233 94 D C 0.372 176.390 176.300 -0.471 0.000 1.143 94 D CA 0.705 54.540 54.000 -0.276 0.000 0.700 94 D CB -0.807 39.893 40.800 -0.168 0.000 1.076 94 D HN 0.665 nan 8.370 nan 0.000 0.430 95 R N -2.533 117.451 120.500 -0.862 0.000 3.416 95 R HA -0.209 4.132 4.340 0.001 0.000 0.263 95 R C 0.165 175.726 176.300 -1.231 0.000 1.053 95 R CA 1.622 56.760 56.100 -1.603 0.000 0.705 95 R CB -3.067 26.734 30.300 -0.833 0.000 1.124 95 R HN 0.585 nan 8.270 nan 0.000 0.444 96 T N -3.221 110.785 114.554 -0.914 0.000 2.932 96 T HA 0.740 5.090 4.350 0.001 0.000 0.318 96 T C -0.663 173.920 174.700 -0.195 0.000 1.265 96 T CA -0.889 61.029 62.100 -0.303 0.000 1.036 96 T CB 1.809 70.620 68.868 -0.095 0.000 1.209 96 T HN 0.048 nan 8.240 nan 0.000 0.484 97 F N 1.616 121.699 119.950 0.220 0.000 2.522 97 F HA 0.652 5.180 4.527 0.001 0.000 0.324 97 F C 1.250 177.088 175.800 0.062 0.000 1.077 97 F CA -0.922 57.149 58.000 0.118 0.000 0.944 97 F CB 2.056 41.106 39.000 0.083 0.000 1.175 97 F HN 0.933 nan 8.300 nan 0.000 0.468 98 T N -0.032 114.645 114.554 0.206 0.000 2.860 98 T HA 0.179 4.529 4.350 0.001 0.000 0.299 98 T C 1.126 175.825 174.700 -0.001 0.000 1.045 98 T CA -0.601 61.535 62.100 0.060 0.000 1.071 98 T CB 0.751 69.582 68.868 -0.062 0.000 0.985 98 T HN 0.577 nan 8.240 nan 0.000 0.537 99 L N 0.991 122.212 121.223 -0.003 0.000 2.012 99 L HA -0.014 4.326 4.340 0.001 0.000 0.210 99 L C 2.696 179.442 176.870 -0.207 0.000 1.073 99 L CA 1.981 56.819 54.840 -0.004 0.000 0.748 99 L CB -0.920 41.239 42.059 0.167 0.000 0.891 99 L HN 0.920 nan 8.230 nan 0.000 0.431 100 K N -1.498 118.531 120.400 -0.618 0.000 2.032 100 K HA -0.202 4.118 4.320 0.001 0.000 0.209 100 K C 1.928 178.224 176.600 -0.508 0.000 1.048 100 K CA 2.096 57.798 56.287 -0.975 0.000 0.927 100 K CB -0.270 31.316 32.500 -1.524 0.000 0.712 100 K HN 0.402 nan 8.250 nan 0.000 0.441 101 T N 0.655 114.944 114.554 -0.442 0.000 2.777 101 T HA -0.080 4.270 4.350 0.001 0.000 0.266 101 T C 1.835 176.344 174.700 -0.318 0.000 1.040 101 T CA 1.272 63.130 62.100 -0.403 0.000 1.141 101 T CB -0.048 68.565 68.868 -0.425 0.000 0.868 101 T HN 0.020 nan 8.240 nan 0.000 0.444 102 V N 1.687 121.467 119.914 -0.223 0.000 2.392 102 V HA -0.128 3.993 4.120 0.001 0.000 0.249 102 V C 2.453 178.342 176.094 -0.341 0.000 1.059 102 V CA 1.464 63.669 62.300 -0.159 0.000 1.051 102 V CB -0.645 31.173 31.823 -0.008 0.000 0.658 102 V HN 0.452 nan 8.190 nan 0.000 0.455 103 L N -1.341 119.686 121.223 -0.325 0.000 2.056 103 L HA -0.179 4.161 4.340 0.001 0.000 0.207 103 L C 2.529 179.198 176.870 -0.335 0.000 1.078 103 L CA 1.617 56.243 54.840 -0.356 0.000 0.749 103 L CB -0.433 41.606 42.059 -0.033 0.000 0.901 103 L HN 0.319 nan 8.230 nan 0.000 0.433 104 M N -0.470 118.890 119.600 -0.400 0.000 2.117 104 M HA -0.227 4.254 4.480 0.001 0.000 0.262 104 M C 2.283 178.531 176.300 -0.087 0.000 1.065 104 M CA 1.850 56.859 55.300 -0.485 0.000 1.114 104 M CB -0.365 31.739 32.600 -0.825 0.000 1.361 104 M HN 0.165 nan 8.290 nan 0.000 0.408 105 I N 0.248 120.767 120.570 -0.084 0.000 2.099 105 I HA -0.304 3.867 4.170 0.001 0.000 0.239 105 I C 2.735 178.774 176.117 -0.131 0.000 1.066 105 I CA 1.550 62.835 61.300 -0.025 0.000 1.324 105 I CB -0.583 37.409 38.000 -0.014 0.000 1.037 105 I HN 0.269 nan 8.210 nan 0.000 0.401 106 A N 0.741 123.318 122.820 -0.405 0.000 1.908 106 A HA -0.188 4.132 4.320 0.001 0.000 0.218 106 A C 2.272 179.754 177.584 -0.171 0.000 1.181 106 A CA 1.682 53.314 52.037 -0.675 0.000 0.627 106 A CB -0.921 17.223 19.000 -1.427 0.000 0.818 106 A HN 0.425 nan 8.150 nan 0.000 0.445 107 I N -0.624 119.899 120.570 -0.078 0.000 2.252 107 I HA -0.308 3.862 4.170 0.001 0.000 0.245 107 I C 2.785 178.929 176.117 0.045 0.000 1.102 107 I CA 1.511 62.843 61.300 0.054 0.000 1.385 107 I CB -0.455 37.583 38.000 0.063 0.000 1.064 107 I HN 0.415 nan 8.210 nan 0.000 0.414 108 Q N 0.470 120.300 119.800 0.049 0.000 2.061 108 Q HA -0.179 4.162 4.340 0.001 0.000 0.204 108 Q C 2.372 178.382 176.000 0.017 0.000 0.984 108 Q CA 1.454 57.284 55.803 0.044 0.000 0.846 108 Q CB -0.152 28.647 28.738 0.101 0.000 0.902 108 Q HN 0.530 nan 8.270 nan 0.000 0.421 109 L N 0.027 121.254 121.223 0.006 0.000 2.179 109 L HA -0.106 4.235 4.340 0.001 0.000 0.208 109 L C 2.225 179.138 176.870 0.071 0.000 1.096 109 L CA 0.504 55.332 54.840 -0.019 0.000 0.779 109 L CB -0.281 41.706 42.059 -0.120 0.000 0.922 109 L HN 0.261 nan 8.230 nan 0.000 0.443 110 I N -0.243 120.421 120.570 0.157 0.000 2.163 110 I HA -0.292 3.878 4.170 0.001 0.000 0.243 110 I C 2.488 178.674 176.117 0.115 0.000 1.085 110 I CA 1.604 63.038 61.300 0.222 0.000 1.347 110 I CB -0.507 37.673 38.000 0.301 0.000 1.044 110 I HN 0.218 nan 8.210 nan 0.000 0.408 111 T N -0.089 114.502 114.554 0.061 0.000 2.746 111 T HA -0.205 4.146 4.350 0.001 0.000 0.267 111 T C 2.010 176.702 174.700 -0.014 0.000 1.039 111 T CA 1.348 63.452 62.100 0.006 0.000 1.142 111 T CB -0.243 68.622 68.868 -0.004 0.000 0.866 111 T HN 0.176 nan 8.240 nan 0.000 0.444 112 R N 0.550 121.044 120.500 -0.011 0.000 2.073 112 R HA 0.023 4.364 4.340 0.001 0.000 0.234 112 R C 2.325 178.613 176.300 -0.021 0.000 1.134 112 R CA 1.418 57.513 56.100 -0.010 0.000 0.952 112 R CB -0.509 29.788 30.300 -0.005 0.000 0.850 112 R HN 0.214 nan 8.270 nan 0.000 0.433 113 M N 0.691 120.248 119.600 -0.072 0.000 2.117 113 M HA -0.103 4.377 4.480 0.001 0.000 0.262 113 M C 1.901 177.950 176.300 -0.419 0.000 1.065 113 M CA 1.739 56.905 55.300 -0.224 0.000 1.114 113 M CB -0.317 32.194 32.600 -0.148 0.000 1.361 113 M HN 0.262 nan 8.290 nan 0.000 0.408 114 E N -1.483 118.505 120.200 -0.352 0.000 2.070 114 E HA -0.291 4.060 4.350 0.001 0.000 0.197 114 E C 2.021 178.443 176.600 -0.298 0.000 1.004 114 E CA 1.714 57.729 56.400 -0.642 0.000 0.805 114 E CB -0.378 28.872 29.700 -0.750 0.000 0.744 114 E HN 0.651 nan 8.360 nan 0.000 0.451 115 Y N 0.457 120.618 120.300 -0.230 0.000 2.181 115 Y HA -0.211 4.339 4.550 0.001 0.000 0.288 115 Y C 2.068 177.918 175.900 -0.083 0.000 1.146 115 Y CA 1.429 59.452 58.100 -0.129 0.000 1.164 115 Y CB -0.176 38.229 38.460 -0.092 0.000 0.982 115 Y HN -0.093 nan 8.280 nan 0.000 0.515 116 V N 0.280 120.236 119.914 0.069 0.000 2.287 116 V HA -0.387 3.734 4.120 0.001 0.000 0.248 116 V C 2.131 178.269 176.094 0.073 0.000 1.053 116 V CA 2.562 64.891 62.300 0.049 0.000 1.027 116 V CB -0.908 30.960 31.823 0.076 0.000 0.646 116 V HN 0.550 nan 8.190 nan 0.000 0.447 117 H N -0.372 118.703 119.070 0.008 0.000 2.353 117 H HA -0.144 4.412 4.556 0.001 0.000 0.300 117 H C 2.443 177.831 175.328 0.100 0.000 1.090 117 H CA 1.474 57.582 56.048 0.100 0.000 1.327 117 H CB -0.141 29.655 29.762 0.056 0.000 1.383 117 H HN 0.389 nan 8.280 nan 0.000 0.508 118 T N 1.096 115.666 114.554 0.027 0.000 2.849 118 T HA -0.086 4.265 4.350 0.001 0.000 0.270 118 T C 1.431 176.028 174.700 -0.171 0.000 1.066 118 T CA 0.973 63.015 62.100 -0.097 0.000 1.130 118 T CB 0.018 68.747 68.868 -0.232 0.000 0.864 118 T HN 0.194 nan 8.240 nan 0.000 0.481 119 K N 1.310 121.576 120.400 -0.222 0.000 2.520 119 K HA 0.323 4.643 4.320 0.001 0.000 0.205 119 K C 0.661 177.191 176.600 -0.116 0.000 1.035 119 K CA -0.038 56.122 56.287 -0.211 0.000 1.188 119 K CB 0.125 32.456 32.500 -0.282 0.000 0.894 119 K HN 0.213 nan 8.250 nan 0.000 0.497 120 S N 0.084 115.730 115.700 -0.090 0.000 3.490 120 S HA -0.156 4.315 4.470 0.001 0.000 0.301 120 S C 0.020 174.562 174.600 -0.095 0.000 1.233 120 S CA 0.544 58.567 58.200 -0.296 0.000 0.914 120 S CB -1.663 61.344 63.200 -0.321 0.000 1.047 120 S HN 0.341 nan 8.310 nan 0.000 0.602 121 L N 1.218 122.573 121.223 0.220 0.000 2.362 121 L HA 0.772 5.113 4.340 0.001 0.000 0.271 121 L C 0.260 177.314 176.870 0.306 0.000 1.002 121 L CA -1.111 53.843 54.840 0.191 0.000 0.818 121 L CB 1.585 43.604 42.059 -0.066 0.000 1.298 121 L HN 0.319 nan 8.230 nan 0.000 0.420 122 I N -1.809 118.850 120.570 0.148 0.000 2.607 122 I HA 0.343 4.514 4.170 0.001 0.000 0.305 122 I C -0.110 176.069 176.117 0.104 0.000 0.995 122 I CA -0.561 60.787 61.300 0.080 0.000 1.148 122 I CB 1.642 39.552 38.000 -0.151 0.000 1.323 122 I HN 0.578 nan 8.210 nan 0.000 0.461 123 Y N 3.672 123.979 120.300 0.011 0.000 2.314 123 Y HA 0.239 4.790 4.550 0.001 0.000 0.294 123 Y C 1.346 177.188 175.900 -0.096 0.000 1.139 123 Y CA 0.685 58.753 58.100 -0.054 0.000 1.162 123 Y CB 0.210 38.646 38.460 -0.040 0.000 1.121 123 Y HN 0.743 nan 8.280 nan 0.000 0.529 124 R N 0.099 120.507 120.500 -0.153 0.000 3.951 124 R HA -0.220 4.120 4.340 0.001 0.000 0.352 124 R C -0.774 175.309 176.300 -0.362 0.000 1.178 124 R CA 1.057 57.028 56.100 -0.215 0.000 0.949 124 R CB -2.099 28.097 30.300 -0.174 0.000 1.452 124 R HN 0.353 nan 8.270 nan 0.000 0.540 125 D N -0.125 119.882 120.400 -0.654 0.000 3.078 125 D HA 0.143 4.783 4.640 0.001 0.000 0.363 125 D C -0.703 175.404 176.300 -0.322 0.000 1.391 125 D CA -0.212 53.455 54.000 -0.554 0.000 0.754 125 D CB 0.781 41.169 40.800 -0.685 0.000 1.238 125 D HN -0.005 nan 8.370 nan 0.000 0.500 126 V N 2.649 122.559 119.914 -0.006 0.000 2.529 126 V HA 0.247 4.368 4.120 0.001 0.000 0.292 126 V C 0.417 176.487 176.094 -0.040 0.000 1.028 126 V CA 0.638 63.041 62.300 0.172 0.000 1.074 126 V CB 0.437 32.383 31.823 0.205 0.000 0.958 126 V HN 0.351 nan 8.190 nan 0.000 0.481 127 K N 4.712 125.037 120.400 -0.126 0.000 2.639 127 K HA 0.403 4.723 4.320 0.001 0.000 0.279 127 K C -2.924 173.579 176.600 -0.162 0.000 0.976 127 K CA -1.439 54.612 56.287 -0.392 0.000 0.861 127 K CB 1.615 34.028 32.500 -0.146 0.000 1.436 127 K HN 0.144 nan 8.250 nan 0.000 0.400 128 P HA -0.118 nan 4.420 nan 0.000 0.222 128 P C 0.411 177.809 177.300 0.162 0.000 1.147 128 P CA 1.171 64.394 63.100 0.205 0.000 0.790 128 P CB 0.184 32.056 31.700 0.287 0.000 0.780 129 E N -0.369 119.856 120.200 0.042 0.000 2.265 129 E HA -0.109 4.241 4.350 0.001 0.000 0.196 129 E C 1.187 177.746 176.600 -0.069 0.000 0.996 129 E CA 0.818 57.223 56.400 0.009 0.000 0.832 129 E CB -0.714 28.986 29.700 -0.000 0.000 0.756 129 E HN 0.227 nan 8.360 nan 0.000 0.491 130 N N -0.572 117.999 118.700 -0.215 0.000 2.235 130 N HA 0.108 4.848 4.740 0.001 0.000 0.209 130 N C -1.013 174.109 175.510 -0.648 0.000 1.122 130 N CA 0.115 52.920 53.050 -0.408 0.000 0.845 130 N CB 0.380 38.577 38.487 -0.485 0.000 1.004 130 N HN 0.036 nan 8.380 nan 0.000 0.499 131 F N 0.819 120.781 119.950 0.021 0.000 2.477 131 F HA 0.488 5.016 4.527 0.001 0.000 0.335 131 F C -0.118 175.694 175.800 0.020 0.000 1.130 131 F CA -0.894 57.124 58.000 0.030 0.000 0.948 131 F CB 1.560 40.589 39.000 0.049 0.000 1.154 131 F HN -0.357 nan 8.300 nan 0.000 0.439 132 L N 4.390 125.731 121.223 0.196 0.000 2.365 132 L HA 0.694 5.034 4.340 0.001 0.000 0.273 132 L C -0.058 176.894 176.870 0.138 0.000 1.000 132 L CA -1.484 53.407 54.840 0.085 0.000 0.819 132 L CB 1.789 43.857 42.059 0.015 0.000 1.284 132 L HN 0.418 nan 8.230 nan 0.000 0.418 133 V N -0.474 119.454 119.914 0.024 0.000 3.319 133 V HA 0.550 4.670 4.120 0.001 0.000 0.303 133 V C 0.897 177.027 176.094 0.060 0.000 1.094 133 V CA -0.291 62.055 62.300 0.077 0.000 1.106 133 V CB 0.330 32.140 31.823 -0.023 0.000 1.099 133 V HN 0.841 nan 8.190 nan 0.000 0.476 134 G N 0.356 109.219 108.800 0.106 0.000 2.651 134 G HA2 0.302 4.263 3.960 0.001 0.000 0.260 134 G HA3 0.302 4.263 3.960 0.001 0.000 0.260 134 G C -0.041 174.845 174.900 -0.023 0.000 1.216 134 G CA -0.808 44.279 45.100 -0.022 0.000 0.913 134 G HN 0.882 nan 8.290 nan 0.000 0.535 135 R N 0.656 121.133 120.500 -0.038 0.000 2.401 135 R HA 0.135 4.475 4.340 0.001 0.000 0.299 135 R C -2.167 174.149 176.300 0.027 0.000 1.064 135 R CA -1.240 54.852 56.100 -0.013 0.000 1.000 135 R CB 0.565 30.861 30.300 -0.007 0.000 0.973 135 R HN 0.198 nan 8.270 nan 0.000 0.438 136 P HA -0.083 nan 4.420 nan 0.000 0.263 136 P C 0.502 177.838 177.300 0.059 0.000 1.175 136 P CA 1.068 64.202 63.100 0.058 0.000 0.761 136 P CB 0.477 32.203 31.700 0.045 0.000 0.794 137 G N 1.502 110.346 108.800 0.074 0.000 2.241 137 G HA2 -0.234 3.726 3.960 0.001 0.000 0.244 137 G HA3 -0.234 3.726 3.960 0.001 0.000 0.244 137 G C 0.402 175.343 174.900 0.069 0.000 0.998 137 G CA 0.425 45.566 45.100 0.068 0.000 0.621 137 G HN 0.817 nan 8.290 nan 0.000 0.519 138 T N -2.453 112.144 114.554 0.071 0.000 2.847 138 T HA 0.688 5.039 4.350 0.001 0.000 0.279 138 T C 1.573 176.325 174.700 0.087 0.000 0.984 138 T CA 0.975 63.116 62.100 0.069 0.000 0.988 138 T CB 1.449 70.351 68.868 0.056 0.000 1.040 138 T HN 1.176 nan 8.240 nan 0.000 0.528 139 K N 0.524 120.973 120.400 0.081 0.000 2.009 139 K HA -0.062 4.258 4.320 0.001 0.000 0.210 139 K C 2.118 178.800 176.600 0.137 0.000 1.049 139 K CA 1.388 57.736 56.287 0.102 0.000 0.929 139 K CB -0.993 31.554 32.500 0.078 0.000 0.714 139 K HN 0.716 nan 8.250 nan 0.000 0.440 140 R N 0.986 121.510 120.500 0.040 0.000 2.547 140 R HA 0.022 4.363 4.340 0.001 0.000 0.258 140 R C 2.195 178.402 176.300 -0.154 0.000 1.115 140 R CA 0.495 56.500 56.100 -0.159 0.000 1.152 140 R CB 0.087 30.360 30.300 -0.045 0.000 1.221 140 R HN 0.833 nan 8.270 nan 0.000 0.539 141 Q N -0.153 119.660 119.800 0.023 0.000 2.226 141 Q HA -0.208 4.132 4.340 0.001 0.000 0.204 141 Q C 1.136 177.217 176.000 0.135 0.000 0.975 141 Q CA 1.963 57.820 55.803 0.091 0.000 0.866 141 Q CB -0.351 28.471 28.738 0.140 0.000 0.915 141 Q HN 0.630 nan 8.270 nan 0.000 0.440 142 H N -0.254 118.892 119.070 0.127 0.000 2.512 142 H HA 0.447 5.004 4.556 0.001 0.000 0.279 142 H C 0.593 176.086 175.328 0.275 0.000 0.999 142 H CA 0.179 56.354 56.048 0.211 0.000 1.283 142 H CB 0.017 29.706 29.762 -0.121 0.000 1.421 142 H HN 0.331 nan 8.280 nan 0.000 0.554 143 A N 1.692 124.310 122.820 -0.337 0.000 2.371 143 A HA 0.435 4.755 4.320 0.001 0.000 0.257 143 A C -0.061 177.515 177.584 -0.013 0.000 1.089 143 A CA -0.549 51.371 52.037 -0.195 0.000 0.794 143 A CB 0.104 18.823 19.000 -0.467 0.000 1.029 143 A HN 0.404 nan 8.150 nan 0.000 0.488 144 I N 1.710 122.281 120.570 0.001 0.000 2.385 144 I HA 0.337 4.508 4.170 0.001 0.000 0.294 144 I C -0.365 175.713 176.117 -0.065 0.000 0.988 144 I CA -0.354 60.989 61.300 0.072 0.000 1.265 144 I CB 1.148 39.211 38.000 0.105 0.000 1.388 144 I HN 0.716 nan 8.210 nan 0.000 0.480 145 H N 4.886 124.024 119.070 0.112 0.000 2.670 145 H HA 0.575 5.131 4.556 0.001 0.000 0.361 145 H C -0.769 174.672 175.328 0.188 0.000 1.169 145 H CA -0.647 55.469 56.048 0.114 0.000 1.198 145 H CB 2.410 32.215 29.762 0.071 0.000 1.700 145 H HN 0.472 nan 8.280 nan 0.000 0.542 146 I N 3.623 124.355 120.570 0.270 0.000 2.404 146 I HA 0.434 4.605 4.170 0.001 0.000 0.293 146 I C -0.851 175.335 176.117 0.115 0.000 0.992 146 I CA -0.690 60.667 61.300 0.096 0.000 1.149 146 I CB 0.454 38.445 38.000 -0.014 0.000 1.315 146 I HN 0.638 nan 8.210 nan 0.000 0.446 147 I N 3.585 124.109 120.570 -0.077 0.000 3.206 147 I HA 0.618 4.788 4.170 0.001 0.000 0.313 147 I C -0.976 175.037 176.117 -0.172 0.000 1.103 147 I CA -0.731 60.623 61.300 0.089 0.000 0.985 147 I CB 1.812 39.881 38.000 0.114 0.000 1.240 147 I HN 0.600 nan 8.210 nan 0.000 0.464 148 D N 1.660 122.084 120.400 0.041 0.000 4.044 148 D HA -0.202 4.439 4.640 0.001 0.000 0.242 148 D C -0.864 175.251 176.300 -0.309 0.000 1.076 148 D CA 0.685 54.660 54.000 -0.041 0.000 1.171 148 D CB -0.600 40.160 40.800 -0.067 0.000 0.866 148 D HN 0.585 nan 8.370 nan 0.000 0.413 149 F N 0.652 120.593 119.950 -0.015 0.000 2.730 149 F HA 0.344 4.872 4.527 0.000 0.000 0.295 149 F C 2.215 178.049 175.800 0.058 0.000 1.143 149 F CA 0.143 58.126 58.000 -0.029 0.000 1.367 149 F CB 0.622 39.541 39.000 -0.134 0.000 0.970 149 F HN 0.366 nan 8.300 nan 0.000 0.514 150 G N 0.049 108.900 108.800 0.084 0.000 2.448 150 G HA2 -0.178 3.782 3.960 0.001 0.000 0.219 150 G HA3 -0.178 3.782 3.960 0.001 0.000 0.219 150 G C 1.478 176.399 174.900 0.035 0.000 1.127 150 G CA 0.606 45.752 45.100 0.077 0.000 0.766 150 G HN 0.421 nan 8.290 nan 0.000 0.552 151 L N 0.386 121.557 121.223 -0.086 0.000 2.640 151 L HA 0.399 4.740 4.340 0.001 0.000 0.230 151 L C 1.770 178.570 176.870 -0.117 0.000 1.123 151 L CA -0.445 54.325 54.840 -0.118 0.000 0.900 151 L CB 0.119 42.046 42.059 -0.219 0.000 1.146 151 L HN 0.232 nan 8.230 nan 0.000 0.484 152 A N 0.976 123.732 122.820 -0.107 0.000 2.366 152 A HA 0.310 4.631 4.320 0.001 0.000 0.250 152 A C 0.081 177.559 177.584 -0.175 0.000 1.099 152 A CA 0.243 52.141 52.037 -0.232 0.000 0.794 152 A CB 0.451 19.190 19.000 -0.436 0.000 1.056 152 A HN 0.215 nan 8.150 nan 0.000 0.499 153 K N 0.271 120.542 120.400 -0.216 0.000 2.557 153 K HA 0.261 4.582 4.320 0.001 0.000 0.257 153 K C -1.138 175.464 176.600 0.004 0.000 0.933 153 K CA -0.369 55.918 56.287 0.000 0.000 0.820 153 K CB 1.346 33.862 32.500 0.027 0.000 1.330 153 K HN 0.753 nan 8.250 nan 0.000 0.432 154 E N 3.576 123.838 120.200 0.103 0.000 2.351 154 E HA -0.011 4.340 4.350 0.001 0.000 0.266 154 E C -0.236 176.391 176.600 0.045 0.000 1.031 154 E CA 0.118 56.554 56.400 0.061 0.000 0.911 154 E CB 0.312 30.049 29.700 0.062 0.000 0.986 154 E HN 0.540 nan 8.360 nan 0.000 0.446 155 Y N 2.295 122.509 120.300 -0.142 0.000 2.462 155 Y HA 0.367 4.917 4.550 0.000 0.000 0.261 155 Y C 0.231 175.968 175.900 -0.272 0.000 1.146 155 Y CA -0.338 57.604 58.100 -0.263 0.000 1.283 155 Y CB 0.233 38.420 38.460 -0.455 0.000 1.090 155 Y HN 0.207 nan 8.280 nan 0.000 0.526 156 I N 2.233 122.493 120.570 -0.516 0.000 2.382 156 I HA 0.154 4.325 4.170 0.001 0.000 0.286 156 I C -0.726 175.294 176.117 -0.161 0.000 1.002 156 I CA -0.952 60.137 61.300 -0.351 0.000 1.135 156 I CB 1.122 38.849 38.000 -0.454 0.000 1.288 156 I HN 0.013 nan 8.210 nan 0.000 0.448 157 D N 9.045 129.407 120.400 -0.063 0.000 2.458 157 D HA 0.049 4.690 4.640 0.001 0.000 0.243 157 D C -1.538 174.739 176.300 -0.037 0.000 1.146 157 D CA -1.020 52.966 54.000 -0.024 0.000 0.877 157 D CB 1.180 41.989 40.800 0.015 0.000 1.176 157 D HN 0.234 nan 8.370 nan 0.000 0.461 158 P HA -0.053 nan 4.420 nan 0.000 0.224 158 P C 0.956 178.242 177.300 -0.023 0.000 1.157 158 P CA 0.623 63.702 63.100 -0.036 0.000 0.799 158 P CB 0.280 31.962 31.700 -0.030 0.000 0.809 159 E N 0.256 120.449 120.200 -0.012 0.000 2.008 159 E HA -0.113 4.237 4.350 0.001 0.000 0.191 159 E C 1.817 178.414 176.600 -0.005 0.000 0.986 159 E CA 2.158 58.554 56.400 -0.007 0.000 0.807 159 E CB -0.319 29.380 29.700 -0.001 0.000 0.766 159 E HN 0.214 nan 8.360 nan 0.000 0.450 160 T N -1.463 113.092 114.554 0.001 0.000 2.962 160 T HA -0.083 4.268 4.350 0.001 0.000 0.270 160 T C 1.297 175.997 174.700 0.001 0.000 1.088 160 T CA 1.165 63.269 62.100 0.006 0.000 1.127 160 T CB -0.093 68.787 68.868 0.020 0.000 0.883 160 T HN 0.065 nan 8.240 nan 0.000 0.493 161 K N -0.486 119.908 120.400 -0.011 0.000 3.274 161 K HA -0.143 4.178 4.320 0.001 0.000 0.300 161 K C 0.149 176.744 176.600 -0.009 0.000 1.230 161 K CA 1.762 58.035 56.287 -0.024 0.000 0.884 161 K CB -2.515 29.972 32.500 -0.021 0.000 1.242 161 K HN 1.277 nan 8.250 nan 0.000 0.467 162 K N 0.331 120.743 120.400 0.019 0.000 2.203 162 K HA 0.577 4.898 4.320 0.001 0.000 0.251 162 K C -0.367 176.314 176.600 0.136 0.000 0.944 162 K CA -0.109 56.222 56.287 0.073 0.000 0.829 162 K CB 1.004 33.547 32.500 0.073 0.000 1.125 162 K HN 0.443 nan 8.250 nan 0.000 0.430 163 H N 1.934 121.079 119.070 0.125 0.000 2.897 163 H HA 0.129 4.686 4.556 0.001 0.000 0.347 163 H C 0.564 176.078 175.328 0.311 0.000 1.068 163 H CA 0.198 56.389 56.048 0.238 0.000 1.426 163 H CB 0.316 30.336 29.762 0.429 0.000 1.410 163 H HN 0.678 nan 8.280 nan 0.000 0.597 164 I N 3.605 124.421 120.570 0.409 0.000 2.872 164 I HA 0.162 4.333 4.170 0.001 0.000 0.291 164 I C -2.202 174.283 176.117 0.614 0.000 1.216 164 I CA -1.654 59.883 61.300 0.395 0.000 1.424 164 I CB 0.202 38.341 38.000 0.231 0.000 1.351 164 I HN 0.371 nan 8.210 nan 0.000 0.592 165 P HA -0.002 nan 4.420 nan 0.000 0.272 165 P C -1.018 176.372 177.300 0.149 0.000 1.223 165 P CA 0.070 63.392 63.100 0.370 0.000 0.784 165 P CB 0.389 32.217 31.700 0.214 0.000 0.923 166 Y N 2.225 122.398 120.300 -0.212 0.000 2.497 166 Y HA 0.257 4.808 4.550 0.001 0.000 0.334 166 Y C 0.492 176.154 175.900 -0.397 0.000 1.199 166 Y CA 0.521 58.110 58.100 -0.851 0.000 1.425 166 Y CB 0.615 38.572 38.460 -0.837 0.000 1.291 166 Y HN 0.388 nan 8.280 nan 0.000 0.562 167 R N 4.350 124.184 120.500 -1.111 0.000 2.643 167 R HA 0.462 4.803 4.340 0.001 0.000 0.269 167 R C -1.590 174.237 176.300 -0.788 0.000 1.037 167 R CA -0.665 55.044 56.100 -0.651 0.000 0.894 167 R CB 1.654 31.770 30.300 -0.307 0.000 1.238 167 R HN 1.004 nan 8.270 nan 0.000 0.459 168 E N 0.215 120.131 120.200 -0.473 0.000 2.370 168 E HA 0.443 4.794 4.350 0.001 0.000 0.259 168 E C -0.724 175.723 176.600 -0.255 0.000 0.947 168 E CA -0.822 55.302 56.400 -0.460 0.000 0.809 168 E CB 1.305 30.705 29.700 -0.500 0.000 1.300 168 E HN 0.952 nan 8.360 nan 0.000 0.419 169 H N -0.806 118.181 119.070 -0.139 0.000 2.820 169 H HA -0.140 4.416 4.556 0.001 0.000 0.295 169 H C -0.657 174.608 175.328 -0.106 0.000 1.187 169 H CA 0.474 56.462 56.048 -0.102 0.000 1.144 169 H CB -1.193 28.524 29.762 -0.076 0.000 1.354 169 H HN 0.030 nan 8.280 nan 0.000 0.395 170 K N 1.362 121.711 120.400 -0.086 0.000 2.258 170 K HA 0.290 4.610 4.320 0.001 0.000 0.264 170 K C 0.857 177.401 176.600 -0.093 0.000 1.007 170 K CA 0.309 56.542 56.287 -0.090 0.000 0.941 170 K CB 1.021 33.444 32.500 -0.128 0.000 0.966 170 K HN 0.367 nan 8.250 nan 0.000 0.480 171 S N 1.698 117.345 115.700 -0.088 0.000 2.578 171 S HA 0.443 4.913 4.470 0.001 0.000 0.283 171 S C 0.101 174.603 174.600 -0.164 0.000 1.195 171 S CA -0.989 57.151 58.200 -0.099 0.000 1.050 171 S CB 0.651 63.818 63.200 -0.055 0.000 1.012 171 S HN 0.411 nan 8.310 nan 0.000 0.511 172 L N 2.975 124.045 121.223 -0.256 0.000 2.265 172 L HA 0.443 4.783 4.340 0.001 0.000 0.288 172 L C -0.088 176.580 176.870 -0.338 0.000 1.058 172 L CA -0.293 54.261 54.840 -0.476 0.000 0.809 172 L CB 0.981 42.440 42.059 -1.000 0.000 1.179 172 L HN 0.766 nan 8.230 nan 0.000 0.429 173 T N 1.658 116.079 114.554 -0.222 0.000 2.876 173 T HA 0.838 5.189 4.350 0.001 0.000 0.289 173 T C 0.044 174.706 174.700 -0.063 0.000 1.014 173 T CA -0.531 61.532 62.100 -0.062 0.000 0.986 173 T CB 2.196 71.034 68.868 -0.049 0.000 1.021 173 T HN 0.962 nan 8.240 nan 0.000 0.458 174 G N 0.931 109.757 108.800 0.043 0.000 2.340 174 G HA2 0.203 4.163 3.960 0.001 0.000 0.527 174 G HA3 0.203 4.163 3.960 0.001 0.000 0.527 174 G C -0.825 174.157 174.900 0.137 0.000 1.381 174 G CA -1.068 44.050 45.100 0.030 0.000 1.001 174 G HN 0.714 nan 8.290 nan 0.000 0.626 175 T N 1.669 116.280 114.554 0.095 0.000 2.739 175 T HA 0.507 4.858 4.350 0.001 0.000 0.298 175 T C 1.718 176.475 174.700 0.094 0.000 0.929 175 T CA 0.944 63.104 62.100 0.100 0.000 1.014 175 T CB 1.129 70.090 68.868 0.154 0.000 0.914 175 T HN 1.577 nan 8.240 nan 0.000 0.509 176 A N 4.293 127.166 122.820 0.089 0.000 1.986 176 A HA -0.180 4.140 4.320 0.001 0.000 0.220 176 A C 2.320 179.926 177.584 0.037 0.000 1.171 176 A CA 1.546 53.654 52.037 0.120 0.000 0.640 176 A CB -0.433 18.564 19.000 -0.004 0.000 0.811 176 A HN 0.776 nan 8.150 nan 0.000 0.451 177 R N -1.882 118.556 120.500 -0.103 0.000 2.096 177 R HA -0.158 4.183 4.340 0.001 0.000 0.235 177 R C 1.331 177.476 176.300 -0.259 0.000 1.127 177 R CA 1.896 57.867 56.100 -0.216 0.000 0.968 177 R CB -0.240 29.659 30.300 -0.667 0.000 0.861 177 R HN 0.637 nan 8.270 nan 0.000 0.440 178 Y N 0.093 120.468 120.300 0.124 0.000 2.478 178 Y HA 0.162 4.712 4.550 0.000 0.000 0.261 178 Y C 0.815 176.875 175.900 0.266 0.000 1.127 178 Y CA -0.399 57.806 58.100 0.174 0.000 1.288 178 Y CB -0.102 38.386 38.460 0.046 0.000 1.084 178 Y HN 0.064 nan 8.280 nan 0.000 0.530 179 M N 0.457 120.171 119.600 0.190 0.000 2.245 179 M HA 0.249 4.730 4.480 0.001 0.000 0.330 179 M C 0.740 177.150 176.300 0.184 0.000 1.098 179 M CA -0.241 55.107 55.300 0.081 0.000 1.172 179 M CB 0.500 32.994 32.600 -0.177 0.000 1.467 179 M HN 0.140 nan 8.290 nan 0.000 0.454 180 S N 2.120 117.892 115.700 0.121 0.000 2.589 180 S HA 0.223 4.694 4.470 0.001 0.000 0.265 180 S C 0.858 175.556 174.600 0.163 0.000 1.342 180 S CA -0.630 57.662 58.200 0.154 0.000 1.005 180 S CB 0.491 63.714 63.200 0.039 0.000 0.909 180 S HN 0.805 nan 8.310 nan 0.000 0.555 181 I N 1.310 121.967 120.570 0.146 0.000 2.226 181 I HA -0.178 3.993 4.170 0.001 0.000 0.245 181 I C 2.189 178.346 176.117 0.068 0.000 1.100 181 I CA 1.081 62.437 61.300 0.093 0.000 1.374 181 I CB -0.488 37.524 38.000 0.021 0.000 1.057 181 I HN 0.650 nan 8.210 nan 0.000 0.413 182 N N 0.193 118.913 118.700 0.033 0.000 2.309 182 N HA -0.112 4.628 4.740 0.001 0.000 0.182 182 N C 1.798 177.292 175.510 -0.026 0.000 1.018 182 N CA 1.498 54.553 53.050 0.007 0.000 0.876 182 N CB -0.348 38.149 38.487 0.017 0.000 0.972 182 N HN 0.334 nan 8.380 nan 0.000 0.434 183 T N 0.516 115.045 114.554 -0.041 0.000 2.701 183 T HA -0.102 4.248 4.350 0.001 0.000 0.263 183 T C 1.585 176.190 174.700 -0.158 0.000 1.040 183 T CA 0.900 62.927 62.100 -0.121 0.000 1.147 183 T CB -0.389 68.384 68.868 -0.157 0.000 0.865 183 T HN 0.337 nan 8.240 nan 0.000 0.426 184 H N 1.016 120.018 119.070 -0.113 0.000 2.394 184 H HA -0.025 4.531 4.556 0.001 0.000 0.297 184 H C 2.044 177.299 175.328 -0.121 0.000 1.113 184 H CA 1.117 57.090 56.048 -0.124 0.000 1.277 184 H CB -0.403 29.294 29.762 -0.108 0.000 1.370 184 H HN 0.301 nan 8.280 nan 0.000 0.506 185 L N -0.443 120.788 121.223 0.013 0.000 2.610 185 L HA 0.020 4.360 4.340 0.001 0.000 0.232 185 L C 1.565 178.367 176.870 -0.113 0.000 1.149 185 L CA 0.612 55.426 54.840 -0.044 0.000 0.872 185 L CB 0.068 42.100 42.059 -0.044 0.000 0.992 185 L HN 0.420 nan 8.230 nan 0.000 0.447 186 G N 0.224 108.942 108.800 -0.137 0.000 2.141 186 G HA2 -0.270 3.690 3.960 0.001 0.000 0.242 186 G HA3 -0.270 3.690 3.960 0.001 0.000 0.242 186 G C 0.198 174.960 174.900 -0.230 0.000 0.982 186 G CA -0.160 44.833 45.100 -0.180 0.000 0.662 186 G HN 0.342 nan 8.290 nan 0.000 0.527 187 K N 0.351 120.623 120.400 -0.213 0.000 2.185 187 K HA 0.445 4.766 4.320 0.001 0.000 0.271 187 K C 0.526 176.992 176.600 -0.223 0.000 1.013 187 K CA -0.577 55.542 56.287 -0.280 0.000 0.943 187 K CB 0.740 33.124 32.500 -0.194 0.000 0.998 187 K HN 0.222 nan 8.250 nan 0.000 0.468 188 E N 2.397 122.416 120.200 -0.302 0.000 2.558 188 E HA -0.135 4.215 4.350 0.001 0.000 0.255 188 E C -0.717 175.935 176.600 0.086 0.000 0.968 188 E CA 0.687 57.018 56.400 -0.114 0.000 0.939 188 E CB 0.344 29.958 29.700 -0.143 0.000 0.921 188 E HN 0.215 nan 8.360 nan 0.000 0.477 189 Q N 2.344 122.169 119.800 0.042 0.000 2.373 189 Q HA 0.308 4.649 4.340 0.001 0.000 0.255 189 Q C -0.273 175.732 176.000 0.008 0.000 0.980 189 Q CA 0.062 55.879 55.803 0.024 0.000 0.882 189 Q CB 1.154 29.866 28.738 -0.043 0.000 1.249 189 Q HN 0.738 nan 8.270 nan 0.000 0.438 190 S N 0.844 116.473 115.700 -0.119 0.000 2.840 190 S HA 0.400 4.870 4.470 0.001 0.000 0.307 190 S C 0.525 174.897 174.600 -0.381 0.000 1.180 190 S CA -0.967 57.007 58.200 -0.376 0.000 0.846 190 S CB 1.112 63.856 63.200 -0.760 0.000 1.233 190 S HN 0.677 nan 8.310 nan 0.000 0.548 191 R N 1.100 121.242 120.500 -0.597 0.000 2.113 191 R HA -0.175 4.166 4.340 0.001 0.000 0.244 191 R C 2.610 178.810 176.300 -0.168 0.000 1.142 191 R CA 2.199 57.912 56.100 -0.645 0.000 0.953 191 R CB -0.662 29.215 30.300 -0.704 0.000 0.860 191 R HN 0.781 nan 8.270 nan 0.000 0.438 192 R N 0.735 121.128 120.500 -0.178 0.000 2.117 192 R HA -0.162 4.179 4.340 0.001 0.000 0.243 192 R C 1.145 177.416 176.300 -0.048 0.000 1.143 192 R CA 2.053 58.088 56.100 -0.109 0.000 0.968 192 R CB -0.546 29.671 30.300 -0.139 0.000 0.863 192 R HN 0.245 nan 8.270 nan 0.000 0.444 193 D N 0.783 121.155 120.400 -0.047 0.000 2.183 193 D HA -0.092 4.548 4.640 0.001 0.000 0.203 193 D C 1.199 177.516 176.300 0.028 0.000 0.969 193 D CA 0.973 54.963 54.000 -0.017 0.000 0.842 193 D CB -0.169 40.615 40.800 -0.026 0.000 0.957 193 D HN 0.291 nan 8.370 nan 0.000 0.484 194 D N 0.761 121.211 120.400 0.084 0.000 2.117 194 D HA -0.063 4.577 4.640 0.001 0.000 0.198 194 D C 2.385 178.772 176.300 0.145 0.000 0.982 194 D CA 0.405 54.504 54.000 0.164 0.000 0.828 194 D CB -0.152 40.834 40.800 0.311 0.000 0.967 194 D HN 0.238 nan 8.370 nan 0.000 0.464 195 L N 0.594 121.914 121.223 0.162 0.000 2.156 195 L HA -0.080 4.260 4.340 0.001 0.000 0.208 195 L C 2.429 179.385 176.870 0.143 0.000 1.095 195 L CA 0.844 55.799 54.840 0.192 0.000 0.770 195 L CB -0.333 41.821 42.059 0.159 0.000 0.914 195 L HN 0.045 nan 8.230 nan 0.000 0.439 196 E N 0.685 120.892 120.200 0.010 0.000 2.072 196 E HA -0.208 4.142 4.350 0.001 0.000 0.191 196 E C 2.250 178.680 176.600 -0.283 0.000 0.985 196 E CA 1.117 57.447 56.400 -0.118 0.000 0.801 196 E CB 0.077 29.690 29.700 -0.145 0.000 0.750 196 E HN 0.427 nan 8.360 nan 0.000 0.452 197 A N 1.161 123.907 122.820 -0.124 0.000 1.902 197 A HA -0.151 4.170 4.320 0.001 0.000 0.217 197 A C 2.200 179.702 177.584 -0.138 0.000 1.181 197 A CA 1.028 53.049 52.037 -0.028 0.000 0.623 197 A CB -0.667 18.382 19.000 0.080 0.000 0.818 197 A HN 0.302 nan 8.150 nan 0.000 0.443 198 L N -0.695 120.394 121.223 -0.225 0.000 2.042 198 L HA -0.178 4.163 4.340 0.001 0.000 0.210 198 L C 2.847 178.982 176.870 -1.224 0.000 1.076 198 L CA 1.219 55.656 54.840 -0.672 0.000 0.749 198 L CB -0.869 40.919 42.059 -0.452 0.000 0.893 198 L HN 0.508 nan 8.230 nan 0.000 0.432 199 G N -1.319 107.155 108.800 -0.545 0.000 2.440 199 G HA2 -0.270 3.691 3.960 0.001 0.000 0.218 199 G HA3 -0.270 3.691 3.960 0.001 0.000 0.218 199 G C 1.228 176.063 174.900 -0.107 0.000 1.154 199 G CA 0.882 45.833 45.100 -0.250 0.000 0.767 199 G HN 0.486 nan 8.290 nan 0.000 0.552 200 H N -0.985 118.081 119.070 -0.005 0.000 2.353 200 H HA 0.055 4.612 4.556 0.001 0.000 0.300 200 H C 2.508 177.867 175.328 0.051 0.000 1.090 200 H CA 1.211 57.349 56.048 0.149 0.000 1.327 200 H CB -0.024 29.921 29.762 0.306 0.000 1.383 200 H HN 0.294 nan 8.280 nan 0.000 0.508 201 M N 0.249 119.801 119.600 -0.080 0.000 2.175 201 M HA -0.160 4.320 4.480 0.001 0.000 0.264 201 M C 1.151 177.152 176.300 -0.499 0.000 1.063 201 M CA 1.372 56.424 55.300 -0.413 0.000 1.119 201 M CB 0.080 32.226 32.600 -0.757 0.000 1.377 201 M HN 0.156 nan 8.290 nan 0.000 0.415 202 F N 0.096 119.872 119.950 -0.291 0.000 2.134 202 F HA -0.228 4.300 4.527 0.001 0.000 0.299 202 F C 2.263 177.997 175.800 -0.109 0.000 1.097 202 F CA 1.080 58.956 58.000 -0.206 0.000 1.264 202 F CB -1.266 37.615 39.000 -0.198 0.000 1.001 202 F HN 0.180 nan 8.300 nan 0.000 0.479 203 M N -1.189 118.472 119.600 0.102 0.000 2.175 203 M HA -0.203 4.277 4.480 0.001 0.000 0.264 203 M C 2.235 178.538 176.300 0.005 0.000 1.063 203 M CA 1.232 56.536 55.300 0.007 0.000 1.119 203 M CB -1.619 31.025 32.600 0.074 0.000 1.377 203 M HN 0.266 nan 8.290 nan 0.000 0.415 204 Y N 1.183 121.428 120.300 -0.092 0.000 2.081 204 Y HA -0.314 4.237 4.550 0.001 0.000 0.280 204 Y C 2.052 177.982 175.900 0.051 0.000 1.163 204 Y CA 1.915 59.969 58.100 -0.076 0.000 1.135 204 Y CB -0.629 37.766 38.460 -0.108 0.000 0.970 204 Y HN 0.043 nan 8.280 nan 0.000 0.498 205 F N -0.020 119.906 119.950 -0.040 0.000 2.120 205 F HA -0.257 4.270 4.527 0.001 0.000 0.300 205 F C 2.368 178.229 175.800 0.102 0.000 1.095 205 F CA 1.342 59.322 58.000 -0.034 0.000 1.249 205 F CB -1.357 37.812 39.000 0.282 0.000 0.995 205 F HN 0.143 nan 8.300 nan 0.000 0.480 206 L N -0.785 120.531 121.223 0.156 0.000 2.044 206 L HA -0.136 4.204 4.340 0.001 0.000 0.205 206 L C 2.542 179.369 176.870 -0.072 0.000 1.075 206 L CA 1.223 56.014 54.840 -0.083 0.000 0.747 206 L CB -0.477 41.216 42.059 -0.610 0.000 0.903 206 L HN -0.012 nan 8.230 nan 0.000 0.435 207 R N -0.602 119.815 120.500 -0.138 0.000 2.153 207 R HA 0.028 4.368 4.340 0.001 0.000 0.218 207 R C 1.619 177.962 176.300 0.072 0.000 1.072 207 R CA 0.836 56.968 56.100 0.055 0.000 0.990 207 R CB -0.077 30.226 30.300 0.005 0.000 0.889 207 R HN 0.514 nan 8.270 nan 0.000 0.452 208 G N 0.122 108.951 108.800 0.048 0.000 2.284 208 G HA2 -0.310 3.650 3.960 0.001 0.000 0.230 208 G HA3 -0.310 3.650 3.960 0.001 0.000 0.230 208 G C 0.188 175.053 174.900 -0.058 0.000 1.021 208 G CA 0.241 45.356 45.100 0.025 0.000 0.619 208 G HN 0.564 nan 8.290 nan 0.000 0.510 209 S N -1.126 114.543 115.700 -0.051 0.000 2.636 209 S HA 0.784 5.254 4.470 0.001 0.000 0.268 209 S C -1.064 173.491 174.600 -0.076 0.000 1.159 209 S CA -0.761 57.431 58.200 -0.014 0.000 0.815 209 S CB 1.936 65.131 63.200 -0.009 0.000 1.130 209 S HN 0.889 nan 8.310 nan 0.000 0.471 210 L N 1.419 122.522 121.223 -0.200 0.000 2.334 210 L HA 0.558 4.898 4.340 0.001 0.000 0.273 210 L C -1.636 174.807 176.870 -0.712 0.000 1.013 210 L CA -2.567 51.886 54.840 -0.646 0.000 0.816 210 L CB 2.424 43.821 42.059 -1.104 0.000 1.278 210 L HN 0.571 nan 8.230 nan 0.000 0.431 211 P HA -0.104 nan 4.420 nan 0.000 0.234 211 P C 0.509 177.710 177.300 -0.166 0.000 1.167 211 P CA 0.817 63.732 63.100 -0.310 0.000 0.763 211 P CB -0.062 31.555 31.700 -0.138 0.000 0.835 212 W N -0.903 120.373 121.300 -0.039 0.000 3.220 212 W HA 0.402 5.062 4.660 0.000 0.000 0.328 212 W C 0.355 176.836 176.519 -0.063 0.000 1.205 212 W CA -0.693 56.615 57.345 -0.061 0.000 1.773 212 W CB -1.307 28.094 29.460 -0.098 0.000 1.086 212 W HN -0.193 nan 8.180 nan 0.000 0.622 213 Q N 1.040 120.752 119.800 -0.147 0.000 2.395 213 Q HA 0.330 4.670 4.340 0.001 0.000 0.271 213 Q C 1.394 177.394 176.000 -0.001 0.000 1.026 213 Q CA 1.406 57.178 55.803 -0.051 0.000 0.900 213 Q CB 0.763 29.453 28.738 -0.081 0.000 1.266 213 Q HN 0.528 nan 8.270 nan 0.000 0.430 214 G N 1.287 110.095 108.800 0.012 0.000 2.176 214 G HA2 -0.256 3.704 3.960 0.001 0.000 0.253 214 G HA3 -0.256 3.704 3.960 0.001 0.000 0.253 214 G C -0.293 174.616 174.900 0.014 0.000 0.979 214 G CA -0.288 44.818 45.100 0.010 0.000 0.641 214 G HN 0.389 nan 8.290 nan 0.000 0.530 215 L N 0.896 122.135 121.223 0.028 0.000 2.380 215 L HA 0.586 4.926 4.340 0.001 0.000 0.273 215 L C 0.683 177.555 176.870 0.003 0.000 1.138 215 L CA 0.552 55.407 54.840 0.025 0.000 0.832 215 L CB 1.041 43.128 42.059 0.046 0.000 1.124 215 L HN 0.215 nan 8.230 nan 0.000 0.454 216 K N 2.442 122.842 120.400 -0.001 0.000 2.385 216 K HA 0.933 5.253 4.320 0.001 0.000 0.248 216 K C -1.120 175.475 176.600 -0.009 0.000 0.955 216 K CA -0.883 55.397 56.287 -0.011 0.000 0.816 216 K CB 2.348 34.843 32.500 -0.008 0.000 1.250 216 K HN 0.615 nan 8.250 nan 0.000 0.434 217 A N 0.593 123.404 122.820 -0.014 0.000 2.564 217 A HA 0.349 4.669 4.320 0.001 0.000 0.288 217 A C -0.365 177.215 177.584 -0.007 0.000 1.164 217 A CA -0.646 51.386 52.037 -0.008 0.000 0.712 217 A CB 0.920 19.916 19.000 -0.006 0.000 1.303 217 A HN 0.743 nan 8.150 nan 0.000 0.418 218 D N 0.351 120.751 120.400 -0.001 0.000 2.218 218 D HA -0.000 4.640 4.640 0.001 0.000 0.204 218 D C 0.891 177.191 176.300 0.001 0.000 0.976 218 D CA 2.301 56.302 54.000 0.001 0.000 0.853 218 D CB 0.008 40.811 40.800 0.004 0.000 0.939 218 D HN 0.791 nan 8.370 nan 0.000 0.481 219 T N -3.894 110.661 114.554 0.002 0.000 2.841 219 T HA 0.401 4.751 4.350 0.001 0.000 0.296 219 T C 1.165 175.861 174.700 -0.007 0.000 1.166 219 T CA -0.801 61.300 62.100 0.003 0.000 1.007 219 T CB 1.118 69.996 68.868 0.018 0.000 1.253 219 T HN -0.197 nan 8.240 nan 0.000 0.511 220 L N 0.450 121.666 121.223 -0.012 0.000 2.093 220 L HA 0.005 4.346 4.340 0.001 0.000 0.208 220 L C 2.905 179.783 176.870 0.014 0.000 1.085 220 L CA 1.399 56.205 54.840 -0.056 0.000 0.755 220 L CB -0.470 41.562 42.059 -0.045 0.000 0.904 220 L HN 0.820 nan 8.230 nan 0.000 0.435 221 K N 0.676 121.142 120.400 0.111 0.000 2.032 221 K HA -0.217 4.104 4.320 0.001 0.000 0.209 221 K C 1.895 178.589 176.600 0.157 0.000 1.048 221 K CA 1.702 58.105 56.287 0.194 0.000 0.927 221 K CB 0.034 32.602 32.500 0.114 0.000 0.712 221 K HN 0.329 nan 8.250 nan 0.000 0.441 222 E N -0.130 120.117 120.200 0.079 0.000 2.204 222 E HA -0.174 4.176 4.350 0.001 0.000 0.194 222 E C 2.138 178.763 176.600 0.042 0.000 0.989 222 E CA 0.612 57.045 56.400 0.055 0.000 0.824 222 E CB 0.010 29.727 29.700 0.029 0.000 0.756 222 E HN 0.241 nan 8.360 nan 0.000 0.477 223 R N 0.059 120.563 120.500 0.007 0.000 2.081 223 R HA -0.174 4.166 4.340 0.001 0.000 0.235 223 R C 1.862 178.163 176.300 0.002 0.000 1.131 223 R CA 1.283 57.361 56.100 -0.037 0.000 0.960 223 R CB -0.161 30.070 30.300 -0.114 0.000 0.856 223 R HN 0.177 nan 8.270 nan 0.000 0.436 224 Y N 1.010 121.336 120.300 0.043 0.000 2.114 224 Y HA -0.302 4.248 4.550 0.000 0.000 0.282 224 Y C 2.624 178.581 175.900 0.095 0.000 1.165 224 Y CA 1.933 60.098 58.100 0.108 0.000 1.148 224 Y CB -0.564 37.941 38.460 0.077 0.000 0.972 224 Y HN 0.243 nan 8.280 nan 0.000 0.504 225 Q N 0.349 120.268 119.800 0.197 0.000 2.050 225 Q HA -0.245 4.095 4.340 0.001 0.000 0.202 225 Q C 2.313 178.295 176.000 -0.030 0.000 0.980 225 Q CA 1.668 57.511 55.803 0.067 0.000 0.840 225 Q CB -0.139 28.630 28.738 0.052 0.000 0.898 225 Q HN 0.427 nan 8.270 nan 0.000 0.424 226 K N 0.160 120.552 120.400 -0.013 0.000 2.057 226 K HA -0.130 4.190 4.320 0.001 0.000 0.207 226 K C 2.041 178.591 176.600 -0.085 0.000 1.049 226 K CA 1.177 57.443 56.287 -0.036 0.000 0.931 226 K CB -0.070 32.424 32.500 -0.009 0.000 0.714 226 K HN 0.236 nan 8.250 nan 0.000 0.440 227 I N -0.003 120.504 120.570 -0.106 0.000 2.315 227 I HA -0.165 4.006 4.170 0.001 0.000 0.248 227 I C 2.385 178.164 176.117 -0.563 0.000 1.117 227 I CA 1.197 62.377 61.300 -0.201 0.000 1.404 227 I CB -0.452 37.501 38.000 -0.079 0.000 1.071 227 I HN 0.319 nan 8.210 nan 0.000 0.419 228 G N 0.610 108.929 108.800 -0.803 0.000 2.421 228 G HA2 -0.248 3.712 3.960 0.001 0.000 0.216 228 G HA3 -0.248 3.712 3.960 0.001 0.000 0.216 228 G C 1.236 175.858 174.900 -0.464 0.000 1.171 228 G CA 0.923 45.417 45.100 -1.009 0.000 0.775 228 G HN 0.268 nan 8.290 nan 0.000 0.543 229 D N 0.365 120.604 120.400 -0.268 0.000 2.116 229 D HA -0.100 4.540 4.640 0.001 0.000 0.193 229 D C 2.701 178.925 176.300 -0.126 0.000 0.998 229 D CA 1.679 55.590 54.000 -0.147 0.000 0.836 229 D CB -0.676 40.074 40.800 -0.083 0.000 0.951 229 D HN 0.262 nan 8.370 nan 0.000 0.449 230 T N 0.735 115.214 114.554 -0.125 0.000 2.857 230 T HA -0.073 4.277 4.350 0.001 0.000 0.266 230 T C 1.877 176.552 174.700 -0.042 0.000 1.048 230 T CA 0.873 62.961 62.100 -0.021 0.000 1.139 230 T CB 0.022 68.941 68.868 0.085 0.000 0.874 230 T HN 0.174 nan 8.240 nan 0.000 0.455 231 K N 0.892 121.090 120.400 -0.337 0.000 2.063 231 K HA -0.031 4.289 4.320 0.001 0.000 0.208 231 K C 2.593 179.083 176.600 -0.183 0.000 1.048 231 K CA 1.104 57.090 56.287 -0.502 0.000 0.928 231 K CB -0.117 31.836 32.500 -0.911 0.000 0.713 231 K HN 0.198 nan 8.250 nan 0.000 0.442 232 R N 0.006 120.407 120.500 -0.165 0.000 2.115 232 R HA -0.030 4.310 4.340 0.001 0.000 0.230 232 R C 1.891 178.180 176.300 -0.019 0.000 1.111 232 R CA 1.078 57.134 56.100 -0.074 0.000 0.976 232 R CB -0.050 30.201 30.300 -0.081 0.000 0.870 232 R HN 0.136 nan 8.270 nan 0.000 0.445 233 A N 0.191 123.006 122.820 -0.009 0.000 2.251 233 A HA 0.075 4.396 4.320 0.001 0.000 0.209 233 A C 0.165 177.788 177.584 0.065 0.000 1.187 233 A CA 0.304 52.357 52.037 0.025 0.000 0.823 233 A CB 0.358 19.370 19.000 0.020 0.000 0.846 233 A HN 0.025 nan 8.150 nan 0.000 0.486 234 T N 2.876 117.488 114.554 0.097 0.000 2.821 234 T HA 0.459 4.810 4.350 0.001 0.000 0.307 234 T C -2.852 171.936 174.700 0.147 0.000 1.034 234 T CA -1.046 61.146 62.100 0.153 0.000 0.953 234 T CB 1.299 70.331 68.868 0.273 0.000 0.968 234 T HN 0.065 nan 8.240 nan 0.000 0.462 235 P HA 0.275 nan 4.420 nan 0.000 0.271 235 P C 0.963 178.353 177.300 0.150 0.000 1.216 235 P CA -0.393 62.778 63.100 0.118 0.000 0.776 235 P CB 0.621 32.378 31.700 0.094 0.000 0.881 236 I N 1.331 121.995 120.570 0.157 0.000 2.248 236 I HA -0.322 3.849 4.170 0.001 0.000 0.248 236 I C 1.721 177.941 176.117 0.171 0.000 1.107 236 I CA 1.661 63.072 61.300 0.184 0.000 1.373 236 I CB -0.352 37.756 38.000 0.179 0.000 1.055 236 I HN 0.421 nan 8.210 nan 0.000 0.418 237 E N 0.212 120.496 120.200 0.140 0.000 2.118 237 E HA -0.162 4.189 4.350 0.001 0.000 0.195 237 E C 2.197 178.875 176.600 0.129 0.000 0.992 237 E CA 1.125 57.601 56.400 0.126 0.000 0.804 237 E CB -0.277 29.483 29.700 0.099 0.000 0.741 237 E HN 0.313 nan 8.360 nan 0.000 0.458 238 V N 0.353 120.343 119.914 0.126 0.000 2.346 238 V HA -0.142 3.979 4.120 0.001 0.000 0.244 238 V C 2.123 178.305 176.094 0.146 0.000 1.037 238 V CA 1.096 63.468 62.300 0.120 0.000 1.029 238 V CB -0.389 31.497 31.823 0.105 0.000 0.663 238 V HN 0.207 nan 8.190 nan 0.000 0.454 239 L N 0.329 121.653 121.223 0.168 0.000 2.042 239 L HA -0.164 4.176 4.340 0.001 0.000 0.210 239 L C 1.929 178.928 176.870 0.215 0.000 1.076 239 L CA 2.197 57.143 54.840 0.178 0.000 0.749 239 L CB -0.570 41.623 42.059 0.224 0.000 0.893 239 L HN 0.432 nan 8.230 nan 0.000 0.432 240 C N -0.514 118.931 119.300 0.242 0.000 2.855 240 C HA 0.210 4.671 4.460 0.001 0.000 0.279 240 C C 0.973 176.170 174.990 0.345 0.000 1.270 240 C CA -0.957 58.253 59.018 0.319 0.000 1.702 240 C CB -1.562 26.342 27.740 0.274 0.000 1.949 240 C HN 0.479 nan 8.230 nan 0.000 0.618 241 E N 2.276 122.620 120.200 0.241 0.000 2.608 241 E HA -0.087 4.263 4.350 0.001 0.000 0.259 241 E C 0.280 176.914 176.600 0.058 0.000 0.951 241 E CA 0.720 57.203 56.400 0.139 0.000 0.945 241 E CB 0.154 29.912 29.700 0.097 0.000 0.916 241 E HN 0.440 nan 8.360 nan 0.000 0.477 242 N N 1.636 120.299 118.700 -0.061 0.000 2.878 242 N HA -0.205 4.536 4.740 0.001 0.000 0.247 242 N C -1.352 173.803 175.510 -0.592 0.000 1.021 242 N CA 1.389 54.261 53.050 -0.297 0.000 0.873 242 N CB -1.568 36.684 38.487 -0.392 0.000 1.128 242 N HN 0.350 nan 8.380 nan 0.000 0.571 243 F N 0.049 120.043 119.950 0.072 0.000 2.593 243 F HA 0.539 5.067 4.527 0.001 0.000 0.320 243 F C -1.727 174.127 175.800 0.090 0.000 1.060 243 F CA -2.092 55.957 58.000 0.082 0.000 0.940 243 F CB 1.053 40.112 39.000 0.098 0.000 1.268 243 F HN -0.319 nan 8.300 nan 0.000 0.475 244 P HA -0.063 nan 4.420 nan 0.000 0.266 244 P C 0.425 177.851 177.300 0.211 0.000 1.180 244 P CA 0.384 63.605 63.100 0.201 0.000 0.765 244 P CB 0.696 32.514 31.700 0.197 0.000 0.806 245 E N 1.778 122.077 120.200 0.166 0.000 2.150 245 E HA -0.203 4.148 4.350 0.001 0.000 0.193 245 E C 1.296 178.013 176.600 0.194 0.000 0.985 245 E CA 1.483 57.981 56.400 0.163 0.000 0.814 245 E CB -0.366 29.407 29.700 0.121 0.000 0.752 245 E HN 0.381 nan 8.360 nan 0.000 0.466 246 E N -0.518 119.808 120.200 0.209 0.000 2.171 246 E HA -0.192 4.159 4.350 0.001 0.000 0.197 246 E C 1.778 178.605 176.600 0.378 0.000 0.997 246 E CA 1.310 57.859 56.400 0.248 0.000 0.810 246 E CB -0.142 29.746 29.700 0.314 0.000 0.738 246 E HN 0.319 nan 8.360 nan 0.000 0.467 247 M N -0.225 119.605 119.600 0.383 0.000 2.086 247 M HA -0.063 4.418 4.480 0.001 0.000 0.261 247 M C 2.336 178.860 176.300 0.374 0.000 1.067 247 M CA 1.667 57.205 55.300 0.397 0.000 1.116 247 M CB -1.180 31.587 32.600 0.277 0.000 1.348 247 M HN 0.201 nan 8.290 nan 0.000 0.407 248 A N -0.120 122.877 122.820 0.295 0.000 1.898 248 A HA -0.122 4.199 4.320 0.001 0.000 0.216 248 A C 2.324 180.058 177.584 0.249 0.000 1.181 248 A CA 2.199 54.391 52.037 0.258 0.000 0.620 248 A CB -1.172 17.954 19.000 0.209 0.000 0.819 248 A HN 0.490 nan 8.150 nan 0.000 0.442 249 T N -1.318 113.374 114.554 0.229 0.000 2.665 249 T HA -0.239 4.112 4.350 0.001 0.000 0.268 249 T C 1.761 176.598 174.700 0.228 0.000 1.035 249 T CA 1.852 64.072 62.100 0.200 0.000 1.151 249 T CB -0.524 68.432 68.868 0.146 0.000 0.862 249 T HN 0.587 nan 8.240 nan 0.000 0.438 250 Y N 1.394 121.761 120.300 0.113 0.000 2.097 250 Y HA -0.135 4.415 4.550 0.001 0.000 0.282 250 Y C 2.161 178.187 175.900 0.210 0.000 1.152 250 Y CA 1.295 59.461 58.100 0.110 0.000 1.136 250 Y CB -0.417 38.136 38.460 0.154 0.000 0.975 250 Y HN 0.107 nan 8.280 nan 0.000 0.498 251 L N -0.200 121.281 121.223 0.431 0.000 2.046 251 L HA -0.232 4.108 4.340 0.001 0.000 0.208 251 L C 2.703 179.667 176.870 0.156 0.000 1.077 251 L CA 1.428 56.447 54.840 0.299 0.000 0.747 251 L CB -0.448 41.802 42.059 0.318 0.000 0.896 251 L HN 0.218 nan 8.230 nan 0.000 0.432 252 R N -1.163 119.438 120.500 0.169 0.000 2.073 252 R HA -0.241 4.100 4.340 0.001 0.000 0.234 252 R C 2.261 178.612 176.300 0.084 0.000 1.134 252 R CA 2.013 58.185 56.100 0.120 0.000 0.952 252 R CB -0.675 29.706 30.300 0.134 0.000 0.850 252 R HN 0.321 nan 8.270 nan 0.000 0.433 253 Y N 1.583 121.879 120.300 -0.007 0.000 2.070 253 Y HA -0.302 4.249 4.550 0.001 0.000 0.280 253 Y C 2.293 178.127 175.900 -0.110 0.000 1.148 253 Y CA 2.067 60.138 58.100 -0.049 0.000 1.125 253 Y CB -0.304 38.146 38.460 -0.017 0.000 0.975 253 Y HN -0.067 nan 8.280 nan 0.000 0.492 254 V N -0.835 118.980 119.914 -0.164 0.000 2.515 254 V HA -0.157 3.964 4.120 0.001 0.000 0.250 254 V C 2.196 178.169 176.094 -0.202 0.000 1.058 254 V CA 1.717 63.853 62.300 -0.273 0.000 1.064 254 V CB -0.698 30.977 31.823 -0.246 0.000 0.675 254 V HN 0.335 nan 8.190 nan 0.000 0.461 255 R N 0.682 121.116 120.500 -0.110 0.000 2.120 255 R HA 0.021 4.361 4.340 0.001 0.000 0.234 255 R C 2.360 178.604 176.300 -0.093 0.000 1.123 255 R CA 1.350 57.411 56.100 -0.064 0.000 0.975 255 R CB -0.393 29.909 30.300 0.002 0.000 0.866 255 R HN 0.555 nan 8.270 nan 0.000 0.446 256 R N 0.364 120.776 120.500 -0.147 0.000 2.297 256 R HA 0.174 4.515 4.340 0.001 0.000 0.197 256 R C 0.584 176.763 176.300 -0.202 0.000 0.943 256 R CA -0.056 55.955 56.100 -0.148 0.000 1.038 256 R CB 0.029 30.248 30.300 -0.134 0.000 0.957 256 R HN 0.096 nan 8.270 nan 0.000 0.484 257 L N 1.956 123.010 121.223 -0.281 0.000 2.485 257 L HA -0.022 4.319 4.340 0.001 0.000 0.275 257 L C 0.369 177.151 176.870 -0.147 0.000 1.207 257 L CA 0.277 54.949 54.840 -0.280 0.000 0.855 257 L CB 0.286 42.153 42.059 -0.320 0.000 1.114 257 L HN -0.065 nan 8.230 nan 0.000 0.485 258 D N 1.035 121.370 120.400 -0.108 0.000 2.329 258 D HA 0.006 4.647 4.640 0.001 0.000 0.246 258 D C 0.664 176.957 176.300 -0.011 0.000 1.111 258 D CA -0.264 53.719 54.000 -0.028 0.000 0.941 258 D CB 0.964 41.765 40.800 0.001 0.000 1.169 258 D HN 0.371 nan 8.370 nan 0.000 0.441 259 F N 0.815 120.693 119.950 -0.119 0.000 2.087 259 F HA -0.264 4.263 4.527 0.001 0.000 0.299 259 F C 1.668 177.269 175.800 -0.331 0.000 1.100 259 F CA 1.655 59.526 58.000 -0.215 0.000 1.226 259 F CB -0.087 38.759 39.000 -0.256 0.000 0.983 259 F HN 0.300 nan 8.300 nan 0.000 0.479 260 F N 0.274 120.073 119.950 -0.252 0.000 2.797 260 F HA 0.094 4.622 4.527 0.001 0.000 0.302 260 F C 1.005 176.661 175.800 -0.240 0.000 1.130 260 F CA 0.051 57.755 58.000 -0.494 0.000 1.387 260 F CB -0.456 38.360 39.000 -0.305 0.000 1.107 260 F HN -0.071 nan 8.300 nan 0.000 0.577 261 E N 2.180 122.362 120.200 -0.031 0.000 2.344 261 E HA 0.008 4.358 4.350 0.001 0.000 0.270 261 E C -0.030 176.546 176.600 -0.039 0.000 1.021 261 E CA -0.407 55.977 56.400 -0.026 0.000 0.887 261 E CB 0.594 30.251 29.700 -0.072 0.000 0.997 261 E HN 0.009 nan 8.360 nan 0.000 0.429 262 K N 5.903 126.312 120.400 0.014 0.000 2.349 262 K HA 0.210 4.530 4.320 0.001 0.000 0.288 262 K C -2.331 174.238 176.600 -0.051 0.000 1.058 262 K CA -1.589 54.722 56.287 0.040 0.000 0.953 262 K CB 0.612 33.179 32.500 0.111 0.000 0.997 262 K HN 0.245 nan 8.250 nan 0.000 0.477 263 P HA 0.006 nan 4.420 nan 0.000 0.272 263 P C -1.066 176.007 177.300 -0.378 0.000 1.223 263 P CA -0.291 62.606 63.100 -0.339 0.000 0.784 263 P CB 0.539 31.864 31.700 -0.625 0.000 0.923 264 D N 1.362 121.712 120.400 -0.082 0.000 2.483 264 D HA 0.053 4.694 4.640 0.001 0.000 0.220 264 D C 0.359 176.626 176.300 -0.056 0.000 1.173 264 D CA -0.117 53.863 54.000 -0.034 0.000 0.964 264 D CB -0.146 40.650 40.800 -0.006 0.000 1.046 264 D HN 0.256 nan 8.370 nan 0.000 0.517 265 Y N 1.219 121.584 120.300 0.107 0.000 2.242 265 Y HA -0.131 4.419 4.550 0.001 0.000 0.291 265 Y C 2.029 177.956 175.900 0.046 0.000 1.137 265 Y CA 0.620 58.772 58.100 0.088 0.000 1.181 265 Y CB 0.017 38.535 38.460 0.096 0.000 0.989 265 Y HN 0.291 nan 8.280 nan 0.000 0.527 266 D N -0.661 119.863 120.400 0.207 0.000 2.123 266 D HA -0.255 4.385 4.640 0.001 0.000 0.196 266 D C 1.936 178.270 176.300 0.057 0.000 0.992 266 D CA 1.572 55.639 54.000 0.113 0.000 0.833 266 D CB -0.797 40.065 40.800 0.103 0.000 0.954 266 D HN 0.476 nan 8.370 nan 0.000 0.455 267 Y N 1.273 121.521 120.300 -0.086 0.000 2.114 267 Y HA -0.182 4.368 4.550 0.001 0.000 0.284 267 Y C 2.250 178.017 175.900 -0.220 0.000 1.143 267 Y CA 1.388 59.383 58.100 -0.176 0.000 1.135 267 Y CB -0.315 37.969 38.460 -0.293 0.000 0.980 267 Y HN -0.101 nan 8.280 nan 0.000 0.499 268 L N 0.060 121.031 121.223 -0.420 0.000 2.046 268 L HA -0.211 4.130 4.340 0.001 0.000 0.208 268 L C 2.770 179.393 176.870 -0.412 0.000 1.077 268 L CA 1.553 56.089 54.840 -0.507 0.000 0.747 268 L CB -0.597 41.365 42.059 -0.163 0.000 0.896 268 L HN 0.182 nan 8.230 nan 0.000 0.432 269 R N 0.687 121.100 120.500 -0.145 0.000 2.081 269 R HA -0.199 4.142 4.340 0.001 0.000 0.235 269 R C 2.693 178.945 176.300 -0.079 0.000 1.131 269 R CA 1.981 58.057 56.100 -0.040 0.000 0.960 269 R CB -0.176 30.145 30.300 0.035 0.000 0.856 269 R HN 0.301 nan 8.270 nan 0.000 0.436 270 K N 0.892 121.210 120.400 -0.136 0.000 2.097 270 K HA -0.078 4.242 4.320 0.001 0.000 0.205 270 K C 2.024 178.537 176.600 -0.144 0.000 1.050 270 K CA 1.433 57.658 56.287 -0.103 0.000 0.938 270 K CB -0.965 31.491 32.500 -0.074 0.000 0.718 270 K HN 0.199 nan 8.250 nan 0.000 0.442 271 L N -1.043 119.965 121.223 -0.359 0.000 1.997 271 L HA -0.200 4.141 4.340 0.001 0.000 0.216 271 L C 2.727 179.580 176.870 -0.028 0.000 1.074 271 L CA 2.129 56.770 54.840 -0.333 0.000 0.763 271 L CB -0.439 41.224 42.059 -0.660 0.000 0.890 271 L HN 0.484 nan 8.230 nan 0.000 0.434 272 F N -1.881 118.045 119.950 -0.040 0.000 2.335 272 F HA -0.142 4.386 4.527 0.001 0.000 0.296 272 F C 2.735 178.573 175.800 0.063 0.000 1.091 272 F CA 0.712 58.714 58.000 0.004 0.000 1.399 272 F CB -0.178 38.792 39.000 -0.050 0.000 1.067 272 F HN 0.008 nan 8.300 nan 0.000 0.520 273 T N -0.667 114.013 114.554 0.210 0.000 2.942 273 T HA -0.125 4.226 4.350 0.001 0.000 0.265 273 T C 1.385 176.193 174.700 0.180 0.000 1.062 273 T CA 1.322 63.519 62.100 0.163 0.000 1.139 273 T CB -0.289 68.617 68.868 0.064 0.000 0.883 273 T HN 0.075 nan 8.240 nan 0.000 0.468 274 D N 1.097 121.570 120.400 0.121 0.000 2.097 274 D HA -0.056 4.584 4.640 0.001 0.000 0.195 274 D C 1.997 178.363 176.300 0.110 0.000 0.989 274 D CA 0.753 54.809 54.000 0.093 0.000 0.827 274 D CB -0.490 40.339 40.800 0.049 0.000 0.966 274 D HN 0.306 nan 8.370 nan 0.000 0.456 275 L N -0.089 121.222 121.223 0.146 0.000 2.046 275 L HA -0.090 4.251 4.340 0.001 0.000 0.208 275 L C 2.086 179.020 176.870 0.107 0.000 1.077 275 L CA 1.415 56.330 54.840 0.125 0.000 0.747 275 L CB -0.825 41.347 42.059 0.189 0.000 0.896 275 L HN -0.046 nan 8.230 nan 0.000 0.432 276 F N 0.709 120.698 119.950 0.066 0.000 2.095 276 F HA -0.275 4.252 4.527 0.001 0.000 0.298 276 F C 2.175 177.962 175.800 -0.023 0.000 1.104 276 F CA 2.237 60.298 58.000 0.102 0.000 1.232 276 F CB -0.311 38.776 39.000 0.145 0.000 0.987 276 F HN 0.241 nan 8.300 nan 0.000 0.475 277 D N -0.258 120.258 120.400 0.194 0.000 2.097 277 D HA -0.187 4.454 4.640 0.001 0.000 0.197 277 D C 2.304 178.549 176.300 -0.092 0.000 0.984 277 D CA 1.306 55.344 54.000 0.063 0.000 0.826 277 D CB -0.634 40.231 40.800 0.109 0.000 0.973 277 D HN 0.272 nan 8.370 nan 0.000 0.460 278 R N 0.857 121.310 120.500 -0.079 0.000 2.117 278 R HA -0.087 4.253 4.340 0.001 0.000 0.243 278 R C 1.869 178.021 176.300 -0.246 0.000 1.143 278 R CA 1.423 57.452 56.100 -0.120 0.000 0.968 278 R CB -0.052 30.207 30.300 -0.068 0.000 0.863 278 R HN -0.047 nan 8.270 nan 0.000 0.444 279 S N -0.751 114.697 115.700 -0.420 0.000 2.555 279 S HA 0.087 4.557 4.470 0.001 0.000 0.230 279 S C 1.084 175.145 174.600 -0.898 0.000 0.978 279 S CA 0.774 58.512 58.200 -0.770 0.000 0.934 279 S CB 0.460 62.873 63.200 -1.311 0.000 0.766 279 S HN 0.739 nan 8.310 nan 0.000 0.533 280 G N 0.994 109.444 108.800 -0.584 0.000 2.143 280 G HA2 -0.269 3.691 3.960 0.001 0.000 0.248 280 G HA3 -0.269 3.691 3.960 0.001 0.000 0.248 280 G C 0.072 174.753 174.900 -0.366 0.000 0.991 280 G CA -0.260 44.611 45.100 -0.383 0.000 0.689 280 G HN 0.522 nan 8.290 nan 0.000 0.522 281 F N -0.443 119.206 119.950 -0.502 0.000 2.410 281 F HA 0.531 5.058 4.527 0.001 0.000 0.334 281 F C 0.934 176.435 175.800 -0.498 0.000 1.134 281 F CA -1.100 56.435 58.000 -0.775 0.000 1.227 281 F CB 1.338 39.324 39.000 -1.690 0.000 1.194 281 F HN -0.050 nan 8.300 nan 0.000 0.571 282 V N 2.841 122.740 119.914 -0.026 0.000 2.459 282 V HA 0.142 4.262 4.120 0.001 0.000 0.295 282 V C -0.335 175.945 176.094 0.309 0.000 1.029 282 V CA -0.853 61.556 62.300 0.182 0.000 0.874 282 V CB 1.734 33.598 31.823 0.070 0.000 0.985 282 V HN 0.597 nan 8.190 nan 0.000 0.438 283 F N 4.401 124.513 119.950 0.270 0.000 2.662 283 F HA 0.126 4.653 4.527 0.001 0.000 0.365 283 F C 1.196 176.873 175.800 -0.204 0.000 1.222 283 F CA -0.424 57.530 58.000 -0.076 0.000 1.315 283 F CB 0.067 38.866 39.000 -0.335 0.000 1.711 283 F HN 0.768 nan 8.300 nan 0.000 0.651 284 D N -0.231 120.125 120.400 -0.073 0.000 2.339 284 D HA -0.128 4.513 4.640 0.001 0.000 0.217 284 D C 0.483 176.784 176.300 0.002 0.000 1.050 284 D CA 0.014 54.005 54.000 -0.016 0.000 0.856 284 D CB -0.741 40.036 40.800 -0.038 0.000 0.922 284 D HN 0.462 nan 8.370 nan 0.000 0.518 285 Y N -0.755 119.395 120.300 -0.249 0.000 3.978 285 Y HA -0.280 4.270 4.550 0.001 0.000 0.219 285 Y C 0.206 175.782 175.900 -0.540 0.000 1.153 285 Y CA 0.863 58.695 58.100 -0.446 0.000 1.718 285 Y CB -2.549 35.855 38.460 -0.094 0.000 1.541 285 Y HN 0.058 nan 8.280 nan 0.000 0.640 286 E N 0.633 120.578 120.200 -0.426 0.000 1.924 286 E HA 0.308 4.658 4.350 0.001 0.000 0.261 286 E C -0.282 175.993 176.600 -0.542 0.000 1.088 286 E CA -0.339 55.857 56.400 -0.341 0.000 0.909 286 E CB -0.185 29.385 29.700 -0.216 0.000 1.112 286 E HN 0.235 nan 8.360 nan 0.000 0.425 287 Y N 1.228 121.173 120.300 -0.592 0.000 2.295 287 Y HA 0.182 4.732 4.550 0.001 0.000 0.331 287 Y C 1.819 177.244 175.900 -0.792 0.000 1.311 287 Y CA -0.543 56.959 58.100 -0.997 0.000 1.430 287 Y CB 0.522 37.708 38.460 -2.123 0.000 1.339 287 Y HN 0.391 nan 8.280 nan 0.000 0.552 288 D N 0.373 120.482 120.400 -0.485 0.000 2.190 288 D HA -0.210 4.431 4.640 0.001 0.000 0.200 288 D C 1.520 177.829 176.300 0.014 0.000 0.992 288 D CA 1.673 55.600 54.000 -0.122 0.000 0.854 288 D CB -0.404 40.496 40.800 0.166 0.000 0.936 288 D HN 0.781 nan 8.370 nan 0.000 0.462 289 W N 0.864 122.238 121.300 0.123 0.000 3.345 289 W HA 0.578 5.239 4.660 0.001 0.000 0.282 289 W C 0.284 176.854 176.519 0.086 0.000 1.302 289 W CA -0.671 56.733 57.345 0.097 0.000 1.724 289 W CB -0.658 28.855 29.460 0.089 0.000 1.104 289 W HN -0.154 nan 8.180 nan 0.000 0.694 290 A N 1.631 124.424 122.820 -0.045 0.000 2.511 290 A HA 0.464 4.785 4.320 0.001 0.000 0.242 290 A C 1.746 179.376 177.584 0.077 0.000 1.069 290 A CA 1.078 53.133 52.037 0.029 0.000 0.763 290 A CB -0.444 18.518 19.000 -0.062 0.000 1.001 290 A HN 1.340 nan 8.150 nan 0.000 0.498 291 G N 1.496 110.356 108.800 0.100 0.000 2.267 291 G HA2 -0.242 3.719 3.960 0.001 0.000 0.257 291 G HA3 -0.242 3.719 3.960 0.001 0.000 0.257 291 G C 0.388 175.341 174.900 0.089 0.000 0.998 291 G CA 0.680 45.827 45.100 0.078 0.000 0.620 291 G HN 0.822 nan 8.290 nan 0.000 0.529 292 K N 1.487 121.963 120.400 0.127 0.000 2.237 292 K HA 0.428 4.748 4.320 0.001 0.000 0.270 292 K C -2.416 174.246 176.600 0.104 0.000 1.015 292 K CA -1.425 54.931 56.287 0.116 0.000 0.949 292 K CB 0.994 33.585 32.500 0.151 0.000 0.976 292 K HN 0.226 nan 8.250 nan 0.000 0.472 293 P HA 0.235 nan 4.420 nan 0.000 0.281 293 P C -0.536 176.788 177.300 0.040 0.000 1.286 293 P CA -0.214 62.917 63.100 0.051 0.000 0.772 293 P CB 0.452 32.172 31.700 0.034 0.000 0.862 294 L N 5.840 127.085 121.223 0.035 0.000 2.334 294 L HA 0.449 4.790 4.340 0.001 0.000 0.277 294 L C -1.502 175.360 176.870 -0.014 0.000 1.075 294 L CA -2.156 52.687 54.840 0.005 0.000 0.804 294 L CB 0.314 42.374 42.059 0.001 0.000 1.174 294 L HN 0.263 nan 8.230 nan 0.000 0.438 295 P HA 0.245 nan 4.420 nan 0.000 0.271 295 P C -0.828 176.444 177.300 -0.047 0.000 1.218 295 P CA -0.215 62.864 63.100 -0.035 0.000 0.780 295 P CB 1.012 32.690 31.700 -0.037 0.000 0.901 296 T N -1.645 112.878 114.554 -0.052 0.000 2.900 296 T HA 0.456 4.807 4.350 0.001 0.000 0.303 296 T C -1.744 172.906 174.700 -0.084 0.000 1.142 296 T CA -1.069 60.987 62.100 -0.074 0.000 1.007 296 T CB 1.104 69.921 68.868 -0.084 0.000 1.156 296 T HN 0.232 nan 8.240 nan 0.000 0.490 297 P HA 0.157 nan 4.420 nan 0.000 0.225 297 P C 0.984 178.191 177.300 -0.155 0.000 1.156 297 P CA 0.146 63.178 63.100 -0.113 0.000 0.787 297 P CB -0.235 31.396 31.700 -0.115 0.000 0.802 298 I N 0.000 120.433 120.570 -0.228 0.000 2.984 298 I HA 0.000 4.170 4.170 0.001 0.000 0.288 298 I CA 0.000 61.107 61.300 -0.322 0.000 1.566 298 I CB 0.000 37.722 38.000 -0.463 0.000 1.214 298 I HN 0.000 nan 8.210 nan 0.000 0.494