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 2q80_1_D DATA FIRST_RESID 6 DATA SEQUENCE ETVQRILLEP YKYLLQLPGK QVRTKLSQAF NHWLKVPEDK LQIIIEVTEM DATA SEQUENCE LHNASLLIDD IEDNSKLRRG FPVAHSIYGI PSVINSANYV YFLGLEKVLT DATA SEQUENCE LDHPDAVKLF TRQLLELHQG QGLDIYWRDN YTCPTEEEYK AMVLQKTGGL DATA SEQUENCE FGLAVGLMQL FSDYKEDLKP LLNTLGLFFQ IRDDYANLHS XXXXXNKSFC DATA SEQUENCE EDLTEGKFSF PTIHAIWSRP ESTQVQNILR QRTENIDIKK YCVHYLEDVG DATA SEQUENCE SFEYTRNTLK ELEAKAYKQI DARGGNPELV ALVKHLSKMF 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.600 176.600 0.001 0.000 1.382 6 E CA 0.000 56.400 56.400 0.000 0.000 0.976 6 E CB 0.000 29.704 29.700 0.007 0.000 0.812 7 T N -3.471 111.081 114.554 -0.003 0.000 3.085 7 T HA -0.026 4.324 4.350 -0.000 0.000 0.263 7 T C 1.908 176.596 174.700 -0.019 0.000 1.127 7 T CA 0.631 62.729 62.100 -0.004 0.000 1.103 7 T CB -0.070 68.797 68.868 -0.001 0.000 0.921 7 T HN 0.088 nan 8.240 nan 0.000 0.510 8 V N 2.142 122.037 119.914 -0.031 0.000 2.428 8 V HA -0.315 3.805 4.120 -0.000 0.000 0.255 8 V C 2.801 178.838 176.094 -0.095 0.000 1.080 8 V CA 2.190 64.453 62.300 -0.062 0.000 1.083 8 V CB -0.990 30.794 31.823 -0.065 0.000 0.665 8 V HN 0.623 nan 8.190 nan 0.000 0.461 9 Q N -0.645 119.121 119.800 -0.056 0.000 2.230 9 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 9 Q C 2.466 178.453 176.000 -0.021 0.000 0.963 9 Q CA 0.997 56.776 55.803 -0.040 0.000 0.866 9 Q CB -0.193 28.573 28.738 0.047 0.000 0.931 9 Q HN 0.602 nan 8.270 nan 0.000 0.452 10 R N 1.068 121.560 120.500 -0.013 0.000 2.075 10 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 10 R C 2.113 178.398 176.300 -0.026 0.000 1.126 10 R CA 1.115 57.213 56.100 -0.002 0.000 0.963 10 R CB -0.115 30.189 30.300 0.008 0.000 0.858 10 R HN 0.208 nan 8.270 nan 0.000 0.435 11 I N 0.756 121.298 120.570 -0.046 0.000 2.252 11 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 11 I C 2.291 178.342 176.117 -0.109 0.000 1.102 11 I CA 1.080 62.342 61.300 -0.065 0.000 1.385 11 I CB -0.293 37.673 38.000 -0.058 0.000 1.064 11 I HN 0.174 nan 8.210 nan 0.000 0.414 12 L N 0.200 121.335 121.223 -0.146 0.000 2.042 12 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 12 L C 2.209 179.020 176.870 -0.098 0.000 1.076 12 L CA 1.474 56.188 54.840 -0.210 0.000 0.749 12 L CB -0.254 41.506 42.059 -0.498 0.000 0.893 12 L HN 0.283 nan 8.230 nan 0.000 0.432 13 L N -0.979 120.226 121.223 -0.029 0.000 2.592 13 L HA -0.019 4.320 4.340 -0.000 0.000 0.227 13 L C 2.148 179.042 176.870 0.040 0.000 1.127 13 L CA 0.005 54.881 54.840 0.061 0.000 0.884 13 L CB -0.107 42.014 42.059 0.103 0.000 1.065 13 L HN 0.275 nan 8.230 nan 0.000 0.457 14 E N 1.142 121.296 120.200 -0.078 0.000 2.072 14 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 14 E C -0.654 175.792 176.600 -0.257 0.000 0.985 14 E CA 0.992 57.306 56.400 -0.143 0.000 0.801 14 E CB -0.296 29.280 29.700 -0.208 0.000 0.750 14 E HN 0.315 nan 8.360 nan 0.000 0.452 15 P HA -0.153 nan 4.420 nan 0.000 0.217 15 P C 0.833 178.150 177.300 0.028 0.000 1.150 15 P CA 1.045 63.940 63.100 -0.341 0.000 0.832 15 P CB -0.170 31.361 31.700 -0.282 0.000 0.787 16 Y N 1.260 121.528 120.300 -0.054 0.000 2.163 16 Y HA -0.135 4.415 4.550 -0.000 0.000 0.288 16 Y C 2.041 177.943 175.900 0.003 0.000 1.136 16 Y CA 1.706 59.798 58.100 -0.012 0.000 1.147 16 Y CB -0.441 38.011 38.460 -0.013 0.000 0.987 16 Y HN -0.225 nan 8.280 nan 0.000 0.509 17 K N -0.827 119.626 120.400 0.088 0.000 2.097 17 K HA -0.265 4.055 4.320 -0.000 0.000 0.206 17 K C 1.997 178.576 176.600 -0.035 0.000 1.049 17 K CA 1.798 58.092 56.287 0.011 0.000 0.933 17 K CB -0.640 31.907 32.500 0.078 0.000 0.717 17 K HN 0.476 nan 8.250 nan 0.000 0.442 18 Y N 1.408 121.677 120.300 -0.053 0.000 2.165 18 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 18 Y C 2.023 177.843 175.900 -0.134 0.000 1.155 18 Y CA 1.251 59.346 58.100 -0.007 0.000 1.164 18 Y CB -0.239 38.339 38.460 0.196 0.000 0.978 18 Y HN -0.058 nan 8.280 nan 0.000 0.513 19 L N 0.154 121.295 121.223 -0.137 0.000 2.131 19 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 19 L C 2.071 178.676 176.870 -0.442 0.000 1.092 19 L CA 1.404 56.060 54.840 -0.306 0.000 0.759 19 L CB -0.548 41.379 42.059 -0.221 0.000 0.903 19 L HN 0.354 nan 8.230 nan 0.000 0.435 20 L N -1.086 119.875 121.223 -0.437 0.000 2.450 20 L HA -0.232 4.108 4.340 -0.000 0.000 0.224 20 L C 2.286 178.952 176.870 -0.340 0.000 1.149 20 L CA 0.786 55.407 54.840 -0.365 0.000 0.816 20 L CB -0.537 41.345 42.059 -0.294 0.000 0.932 20 L HN 0.447 nan 8.230 nan 0.000 0.449 21 Q N -0.415 119.104 119.800 -0.469 0.000 2.297 21 Q HA -0.049 4.291 4.340 -0.000 0.000 0.204 21 Q C 0.164 175.760 176.000 -0.675 0.000 0.962 21 Q CA 0.334 55.821 55.803 -0.526 0.000 0.879 21 Q CB 0.054 28.386 28.738 -0.677 0.000 0.947 21 Q HN 0.299 nan 8.270 nan 0.000 0.462 22 L N 1.701 122.482 121.223 -0.736 0.000 2.439 22 L HA 0.144 4.484 4.340 -0.000 0.000 0.269 22 L C -1.930 174.812 176.870 -0.214 0.000 1.179 22 L CA -1.516 52.984 54.840 -0.567 0.000 0.828 22 L CB -0.469 41.346 42.059 -0.407 0.000 1.106 22 L HN -0.070 nan 8.230 nan 0.000 0.467 23 P HA 0.329 nan 4.420 nan 0.000 0.268 23 P C 0.545 177.853 177.300 0.013 0.000 1.208 23 P CA 0.409 63.514 63.100 0.008 0.000 0.777 23 P CB 0.761 32.506 31.700 0.075 0.000 0.875 24 G N 1.169 109.986 108.800 0.028 0.000 3.110 24 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.205 24 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.205 24 G C 1.101 176.016 174.900 0.026 0.000 1.019 24 G CA 0.125 45.254 45.100 0.049 0.000 0.826 24 G HN 0.541 nan 8.290 nan 0.000 0.481 25 K N 0.431 120.832 120.400 0.002 0.000 2.097 25 K HA -0.043 4.276 4.320 -0.000 0.000 0.205 25 K C 2.267 178.863 176.600 -0.007 0.000 1.050 25 K CA 1.636 57.917 56.287 -0.010 0.000 0.938 25 K CB -0.175 32.312 32.500 -0.022 0.000 0.718 25 K HN 0.417 nan 8.250 nan 0.000 0.442 26 Q N 0.617 120.418 119.800 0.003 0.000 2.077 26 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 26 Q C 1.959 177.966 176.000 0.011 0.000 0.989 26 Q CA 1.831 57.636 55.803 0.003 0.000 0.853 26 Q CB 0.010 28.751 28.738 0.005 0.000 0.907 26 Q HN 0.204 nan 8.270 nan 0.000 0.418 27 V N 0.908 120.843 119.914 0.035 0.000 2.427 27 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 27 V C 2.429 178.538 176.094 0.025 0.000 1.051 27 V CA 1.751 64.094 62.300 0.070 0.000 1.048 27 V CB -0.500 31.414 31.823 0.152 0.000 0.666 27 V HN 0.338 nan 8.190 nan 0.000 0.456 28 R N -0.200 120.276 120.500 -0.040 0.000 2.081 28 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 28 R C 2.361 178.636 176.300 -0.042 0.000 1.131 28 R CA 1.956 57.996 56.100 -0.099 0.000 0.960 28 R CB -0.768 29.447 30.300 -0.141 0.000 0.856 28 R HN 0.500 nan 8.270 nan 0.000 0.436 29 T N 1.312 115.854 114.554 -0.019 0.000 2.746 29 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 29 T C 1.678 176.384 174.700 0.010 0.000 1.039 29 T CA 1.005 63.101 62.100 -0.007 0.000 1.142 29 T CB 0.004 68.867 68.868 -0.009 0.000 0.866 29 T HN 0.112 nan 8.240 nan 0.000 0.444 30 K N 1.235 121.646 120.400 0.019 0.000 2.057 30 K HA 0.104 4.424 4.320 -0.000 0.000 0.207 30 K C 2.309 178.951 176.600 0.070 0.000 1.049 30 K CA 0.865 57.169 56.287 0.029 0.000 0.931 30 K CB -0.844 31.672 32.500 0.027 0.000 0.714 30 K HN 0.350 nan 8.250 nan 0.000 0.440 31 L N 0.733 122.027 121.223 0.118 0.000 2.083 31 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 31 L C 2.671 179.688 176.870 0.246 0.000 1.083 31 L CA 0.999 55.977 54.840 0.231 0.000 0.752 31 L CB -0.423 41.767 42.059 0.218 0.000 0.899 31 L HN 0.157 nan 8.230 nan 0.000 0.433 32 S N -0.614 115.156 115.700 0.117 0.000 2.348 32 S HA -0.244 4.226 4.470 -0.000 0.000 0.221 32 S C 1.935 176.597 174.600 0.102 0.000 1.033 32 S CA 1.490 59.750 58.200 0.100 0.000 1.010 32 S CB -0.060 63.161 63.200 0.034 0.000 0.891 32 S HN 0.434 nan 8.310 nan 0.000 0.442 33 Q N 0.468 120.300 119.800 0.053 0.000 2.061 33 Q HA -0.114 4.225 4.340 -0.000 0.000 0.204 33 Q C 2.489 178.482 176.000 -0.013 0.000 0.984 33 Q CA 1.669 57.481 55.803 0.014 0.000 0.846 33 Q CB -0.417 28.313 28.738 -0.014 0.000 0.902 33 Q HN 0.652 nan 8.270 nan 0.000 0.421 34 A N 0.333 123.142 122.820 -0.018 0.000 1.877 34 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 34 A C 1.788 179.200 177.584 -0.286 0.000 1.186 34 A CA 1.252 53.184 52.037 -0.175 0.000 0.620 34 A CB -0.805 18.099 19.000 -0.160 0.000 0.822 34 A HN 0.346 nan 8.150 nan 0.000 0.443 35 F N -0.074 119.840 119.950 -0.060 0.000 2.407 35 F HA -0.070 4.457 4.527 -0.000 0.000 0.299 35 F C 2.129 177.938 175.800 0.015 0.000 1.097 35 F CA 1.254 59.284 58.000 0.050 0.000 1.422 35 F CB -0.236 38.866 39.000 0.169 0.000 1.067 35 F HN 0.238 nan 8.300 nan 0.000 0.539 36 N N -0.805 117.968 118.700 0.121 0.000 2.409 36 N HA -0.191 4.549 4.740 -0.000 0.000 0.179 36 N C 1.978 177.476 175.510 -0.020 0.000 1.032 36 N CA 0.642 53.729 53.050 0.061 0.000 0.898 36 N CB -0.480 38.040 38.487 0.055 0.000 0.971 36 N HN 0.353 nan 8.380 nan 0.000 0.441 37 H N -1.388 117.550 119.070 -0.220 0.000 2.426 37 H HA -0.175 4.381 4.556 -0.000 0.000 0.298 37 H C 0.811 175.970 175.328 -0.282 0.000 1.107 37 H CA 1.563 57.420 56.048 -0.318 0.000 1.298 37 H CB 0.062 29.500 29.762 -0.541 0.000 1.377 37 H HN 0.383 nan 8.280 nan 0.000 0.519 38 W N 0.363 121.406 121.300 -0.428 0.000 2.601 38 W HA 0.067 4.727 4.660 -0.000 0.000 0.292 38 W C 2.519 178.690 176.519 -0.579 0.000 1.153 38 W CA 0.006 56.907 57.345 -0.740 0.000 1.448 38 W CB -0.632 28.236 29.460 -0.986 0.000 1.113 38 W HN 0.138 nan 8.180 nan 0.000 0.548 39 L N 0.656 121.842 121.223 -0.062 0.000 2.313 39 L HA 0.001 4.341 4.340 -0.000 0.000 0.214 39 L C 0.775 177.693 176.870 0.080 0.000 1.119 39 L CA 0.714 55.584 54.840 0.051 0.000 0.809 39 L CB -0.696 41.447 42.059 0.140 0.000 0.933 39 L HN -0.127 nan 8.230 nan 0.000 0.449 40 K N 0.625 121.051 120.400 0.043 0.000 3.730 40 K HA -0.162 4.158 4.320 -0.000 0.000 0.276 40 K C -0.640 176.003 176.600 0.072 0.000 0.904 40 K CA -0.127 56.188 56.287 0.047 0.000 0.741 40 K CB -1.714 30.812 32.500 0.044 0.000 1.542 40 K HN 0.063 nan 8.250 nan 0.000 0.446 41 V N 1.260 121.220 119.914 0.076 0.000 2.498 41 V HA 0.158 4.278 4.120 -0.000 0.000 0.279 41 V C -1.578 174.533 176.094 0.029 0.000 1.048 41 V CA -1.723 60.627 62.300 0.082 0.000 0.967 41 V CB 0.970 32.851 31.823 0.098 0.000 0.988 41 V HN 0.228 nan 8.190 nan 0.000 0.473 42 P HA 0.047 nan 4.420 nan 0.000 0.264 42 P C 0.543 177.807 177.300 -0.061 0.000 1.183 42 P CA 0.139 63.222 63.100 -0.028 0.000 0.763 42 P CB 0.708 32.381 31.700 -0.045 0.000 0.807 43 E N 1.928 122.103 120.200 -0.041 0.000 2.153 43 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 43 E C 1.451 178.014 176.600 -0.062 0.000 0.988 43 E CA 1.374 57.749 56.400 -0.041 0.000 0.811 43 E CB -0.301 29.384 29.700 -0.024 0.000 0.746 43 E HN 0.570 nan 8.360 nan 0.000 0.466 44 D N 0.454 120.808 120.400 -0.078 0.000 2.092 44 D HA -0.237 4.402 4.640 -0.000 0.000 0.193 44 D C 1.410 177.626 176.300 -0.141 0.000 0.994 44 D CA 1.073 55.017 54.000 -0.093 0.000 0.828 44 D CB -0.195 40.551 40.800 -0.089 0.000 0.963 44 D HN 0.060 nan 8.370 nan 0.000 0.450 45 K N 0.272 120.531 120.400 -0.235 0.000 2.057 45 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 45 K C 2.408 178.888 176.600 -0.201 0.000 1.050 45 K CA 0.207 56.271 56.287 -0.373 0.000 0.935 45 K CB -0.728 31.270 32.500 -0.836 0.000 0.715 45 K HN 0.198 nan 8.250 nan 0.000 0.439 46 L N 1.921 123.069 121.223 -0.125 0.000 2.046 46 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 46 L C 2.352 179.202 176.870 -0.034 0.000 1.077 46 L CA 1.711 56.522 54.840 -0.048 0.000 0.747 46 L CB -0.453 41.593 42.059 -0.020 0.000 0.896 46 L HN 0.107 nan 8.230 nan 0.000 0.432 47 Q N -0.302 119.474 119.800 -0.041 0.000 2.061 47 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 47 Q C 2.226 178.214 176.000 -0.020 0.000 0.984 47 Q CA 1.773 57.560 55.803 -0.026 0.000 0.846 47 Q CB -0.412 28.310 28.738 -0.028 0.000 0.902 47 Q HN 0.495 nan 8.270 nan 0.000 0.421 48 I N 0.402 120.950 120.570 -0.035 0.000 2.226 48 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 48 I C 2.420 178.541 176.117 0.007 0.000 1.100 48 I CA 1.046 62.334 61.300 -0.019 0.000 1.374 48 I CB -1.187 36.791 38.000 -0.037 0.000 1.057 48 I HN 0.167 nan 8.210 nan 0.000 0.413 49 I N 0.642 121.217 120.570 0.008 0.000 2.179 49 I HA -0.292 3.877 4.170 -0.000 0.000 0.242 49 I C 2.572 178.704 176.117 0.024 0.000 1.088 49 I CA 1.443 62.765 61.300 0.038 0.000 1.357 49 I CB -0.232 37.800 38.000 0.053 0.000 1.051 49 I HN 0.082 nan 8.210 nan 0.000 0.409 50 I N 0.725 121.301 120.570 0.010 0.000 2.163 50 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 50 I C 2.425 178.551 176.117 0.015 0.000 1.085 50 I CA 1.645 62.947 61.300 0.003 0.000 1.347 50 I CB -0.447 37.552 38.000 -0.001 0.000 1.044 50 I HN 0.200 nan 8.210 nan 0.000 0.408 51 E N 0.133 120.345 120.200 0.021 0.000 2.085 51 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 51 E C 2.295 178.924 176.600 0.049 0.000 0.994 51 E CA 1.529 57.949 56.400 0.034 0.000 0.801 51 E CB -0.126 29.588 29.700 0.023 0.000 0.743 51 E HN 0.315 nan 8.360 nan 0.000 0.453 52 V N 0.985 120.930 119.914 0.052 0.000 2.379 52 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 52 V C 2.240 178.381 176.094 0.079 0.000 1.044 52 V CA 2.075 64.425 62.300 0.083 0.000 1.036 52 V CB -0.720 31.171 31.823 0.114 0.000 0.664 52 V HN 0.356 nan 8.190 nan 0.000 0.453 53 T N -0.228 114.351 114.554 0.041 0.000 2.665 53 T HA -0.301 4.049 4.350 -0.000 0.000 0.268 53 T C 1.833 176.560 174.700 0.045 0.000 1.035 53 T CA 1.991 64.094 62.100 0.004 0.000 1.151 53 T CB -0.288 68.547 68.868 -0.055 0.000 0.862 53 T HN 0.643 nan 8.240 nan 0.000 0.438 54 E N 0.609 120.846 120.200 0.060 0.000 2.077 54 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 54 E C 2.273 178.983 176.600 0.183 0.000 0.989 54 E CA 0.946 57.412 56.400 0.109 0.000 0.800 54 E CB -0.171 29.584 29.700 0.091 0.000 0.746 54 E HN 0.484 nan 8.360 nan 0.000 0.452 55 M N 0.017 119.715 119.600 0.163 0.000 2.067 55 M HA -0.195 4.285 4.480 -0.000 0.000 0.260 55 M C 2.351 178.742 176.300 0.151 0.000 1.069 55 M CA 1.264 56.657 55.300 0.155 0.000 1.117 55 M CB -0.252 32.364 32.600 0.028 0.000 1.334 55 M HN 0.175 nan 8.290 nan 0.000 0.407 56 L N -0.991 120.322 121.223 0.151 0.000 2.141 56 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 56 L C 2.551 179.524 176.870 0.172 0.000 1.094 56 L CA 1.542 56.498 54.840 0.193 0.000 0.763 56 L CB -1.077 41.060 42.059 0.131 0.000 0.908 56 L HN 0.389 nan 8.230 nan 0.000 0.437 57 H N -0.275 118.816 119.070 0.034 0.000 2.276 57 H HA -0.129 4.427 4.556 -0.000 0.000 0.301 57 H C 1.868 177.202 175.328 0.010 0.000 1.073 57 H CA 1.610 57.650 56.048 -0.013 0.000 1.311 57 H CB 0.355 30.077 29.762 -0.066 0.000 1.379 57 H HN 0.309 nan 8.280 nan 0.000 0.494 58 N N 0.910 119.582 118.700 -0.047 0.000 2.043 58 N HA -0.143 4.597 4.740 -0.000 0.000 0.193 58 N C 2.142 177.621 175.510 -0.051 0.000 1.037 58 N CA 1.410 54.400 53.050 -0.100 0.000 0.851 58 N CB -0.855 37.622 38.487 -0.017 0.000 1.027 58 N HN 0.447 nan 8.380 nan 0.000 0.422 59 A N 0.836 123.666 122.820 0.016 0.000 1.927 59 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 59 A C 2.430 179.874 177.584 -0.233 0.000 1.185 59 A CA 2.635 54.558 52.037 -0.189 0.000 0.639 59 A CB -0.972 17.728 19.000 -0.500 0.000 0.820 59 A HN 0.522 nan 8.150 nan 0.000 0.451 60 S N -0.555 115.090 115.700 -0.092 0.000 2.428 60 S HA 0.005 4.475 4.470 -0.000 0.000 0.230 60 S C 1.852 176.406 174.600 -0.076 0.000 1.014 60 S CA 1.156 59.350 58.200 -0.011 0.000 0.957 60 S CB -0.577 62.656 63.200 0.056 0.000 0.784 60 S HN 0.471 nan 8.310 nan 0.000 0.499 61 L N 0.812 121.949 121.223 -0.142 0.000 2.007 61 L HA 0.026 4.365 4.340 -0.000 0.000 0.205 61 L C 2.635 179.479 176.870 -0.043 0.000 1.073 61 L CA 1.098 55.867 54.840 -0.118 0.000 0.744 61 L CB -0.909 41.036 42.059 -0.189 0.000 0.898 61 L HN 0.266 nan 8.230 nan 0.000 0.435 62 L N -0.113 121.090 121.223 -0.034 0.000 2.058 62 L HA -0.354 3.986 4.340 -0.000 0.000 0.226 62 L C 2.626 179.498 176.870 0.003 0.000 1.089 62 L CA 1.518 56.368 54.840 0.016 0.000 0.799 62 L CB -0.715 41.348 42.059 0.007 0.000 0.900 62 L HN 0.304 nan 8.230 nan 0.000 0.442 63 I N -0.600 119.951 120.570 -0.032 0.000 2.202 63 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 63 I C 2.434 178.537 176.117 -0.023 0.000 1.091 63 I CA 1.647 62.933 61.300 -0.023 0.000 1.368 63 I CB -1.226 36.779 38.000 0.009 0.000 1.058 63 I HN 0.480 nan 8.210 nan 0.000 0.410 64 D N 1.093 121.483 120.400 -0.016 0.000 2.123 64 D HA -0.238 4.401 4.640 -0.000 0.000 0.196 64 D C 1.442 177.748 176.300 0.010 0.000 0.992 64 D CA 1.353 55.350 54.000 -0.005 0.000 0.833 64 D CB 0.108 40.906 40.800 -0.002 0.000 0.954 64 D HN 0.266 nan 8.370 nan 0.000 0.455 65 D N 0.362 120.781 120.400 0.031 0.000 2.149 65 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 65 D C 2.272 178.571 176.300 -0.001 0.000 0.990 65 D CA 0.514 54.570 54.000 0.094 0.000 0.839 65 D CB -0.141 40.776 40.800 0.195 0.000 0.948 65 D HN 0.438 nan 8.370 nan 0.000 0.460 66 I N 0.922 121.378 120.570 -0.191 0.000 2.233 66 I HA -0.186 3.984 4.170 -0.000 0.000 0.243 66 I C 2.235 178.248 176.117 -0.173 0.000 1.093 66 I CA 0.877 61.926 61.300 -0.419 0.000 1.380 66 I CB -0.175 37.620 38.000 -0.343 0.000 1.067 66 I HN -0.076 nan 8.210 nan 0.000 0.413 67 E N 0.766 120.918 120.200 -0.081 0.000 2.118 67 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 67 E C 0.886 177.479 176.600 -0.012 0.000 0.992 67 E CA 1.287 57.668 56.400 -0.032 0.000 0.804 67 E CB -0.042 29.652 29.700 -0.011 0.000 0.741 67 E HN 0.467 nan 8.360 nan 0.000 0.458 68 D N -0.243 120.160 120.400 0.004 0.000 2.349 68 D HA -0.013 4.627 4.640 -0.000 0.000 0.214 68 D C 0.058 176.387 176.300 0.048 0.000 1.063 68 D CA 0.025 54.043 54.000 0.030 0.000 0.847 68 D CB -0.055 40.773 40.800 0.048 0.000 0.933 68 D HN 0.015 nan 8.370 nan 0.000 0.513 69 N N 0.427 119.158 118.700 0.051 0.000 2.696 69 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 69 N C -0.979 174.615 175.510 0.139 0.000 1.090 69 N CA 0.431 53.543 53.050 0.103 0.000 0.716 69 N CB -1.203 37.326 38.487 0.068 0.000 1.020 69 N HN -0.052 nan 8.380 nan 0.000 0.548 70 S N -0.142 115.655 115.700 0.162 0.000 2.593 70 S HA 0.231 4.701 4.470 -0.000 0.000 0.269 70 S C 1.354 176.029 174.600 0.124 0.000 1.334 70 S CA -0.274 58.005 58.200 0.132 0.000 1.015 70 S CB 1.581 64.857 63.200 0.128 0.000 0.912 70 S HN 0.322 nan 8.310 nan 0.000 0.541 71 K N -0.004 120.441 120.400 0.076 0.000 2.306 71 K HA 0.315 4.634 4.320 -0.000 0.000 0.200 71 K C 0.024 176.649 176.600 0.042 0.000 1.083 71 K CA 0.469 56.777 56.287 0.034 0.000 0.959 71 K CB 0.048 32.568 32.500 0.034 0.000 0.994 71 K HN 0.423 nan 8.250 nan 0.000 0.492 72 L N 0.958 122.224 121.223 0.071 0.000 2.323 72 L HA 0.528 4.868 4.340 -0.000 0.000 0.265 72 L C -0.460 176.479 176.870 0.115 0.000 1.012 72 L CA -1.075 53.822 54.840 0.096 0.000 0.820 72 L CB 2.075 44.183 42.059 0.082 0.000 1.334 72 L HN -0.029 nan 8.230 nan 0.000 0.427 73 R N 1.493 122.083 120.500 0.149 0.000 2.515 73 R HA 0.361 4.701 4.340 -0.000 0.000 0.291 73 R C -0.678 175.729 176.300 0.177 0.000 1.046 73 R CA -0.656 55.526 56.100 0.138 0.000 0.914 73 R CB 1.063 31.431 30.300 0.114 0.000 1.191 73 R HN 0.581 nan 8.270 nan 0.000 0.435 74 R N 2.609 123.200 120.500 0.151 0.000 3.405 74 R HA -0.218 4.122 4.340 -0.000 0.000 0.258 74 R C 0.633 177.082 176.300 0.249 0.000 1.030 74 R CA 1.214 57.420 56.100 0.177 0.000 0.691 74 R CB -2.161 28.233 30.300 0.157 0.000 1.093 74 R HN 1.211 nan 8.270 nan 0.000 0.448 75 G N -1.844 107.050 108.800 0.157 0.000 2.199 75 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.254 75 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.254 75 G C 0.132 174.995 174.900 -0.061 0.000 0.982 75 G CA 0.378 45.501 45.100 0.038 0.000 0.632 75 G HN 0.356 nan 8.290 nan 0.000 0.529 76 F N 1.477 121.447 119.950 0.033 0.000 2.425 76 F HA 0.582 5.109 4.527 -0.000 0.000 0.331 76 F C -1.722 174.137 175.800 0.099 0.000 1.085 76 F CA -2.381 55.653 58.000 0.056 0.000 1.028 76 F CB 1.572 40.576 39.000 0.007 0.000 1.177 76 F HN -0.194 nan 8.300 nan 0.000 0.487 77 P HA 0.005 nan 4.420 nan 0.000 0.268 77 P C -0.923 176.531 177.300 0.257 0.000 1.208 77 P CA -0.216 63.001 63.100 0.194 0.000 0.777 77 P CB 0.334 32.108 31.700 0.122 0.000 0.875 78 V N -0.116 119.855 119.914 0.095 0.000 2.686 78 V HA 0.345 4.465 4.120 -0.000 0.000 0.295 78 V C 1.490 177.589 176.094 0.008 0.000 1.055 78 V CA 0.242 62.596 62.300 0.090 0.000 1.050 78 V CB 0.001 31.838 31.823 0.024 0.000 0.984 78 V HN 0.665 nan 8.190 nan 0.000 0.482 79 A N 2.999 125.906 122.820 0.144 0.000 1.917 79 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 79 A C 1.994 179.608 177.584 0.050 0.000 1.182 79 A CA 2.134 54.222 52.037 0.085 0.000 0.633 79 A CB -1.142 17.993 19.000 0.225 0.000 0.819 79 A HN 1.276 nan 8.150 nan 0.000 0.448 80 H N -0.157 118.946 119.070 0.056 0.000 2.491 80 H HA -0.030 4.526 4.556 -0.000 0.000 0.290 80 H C 1.894 177.227 175.328 0.009 0.000 1.050 80 H CA 1.647 57.724 56.048 0.049 0.000 1.309 80 H CB -0.743 29.045 29.762 0.044 0.000 1.392 80 H HN 0.570 nan 8.280 nan 0.000 0.554 81 S N 0.347 115.764 115.700 -0.473 0.000 2.481 81 S HA 0.032 4.502 4.470 -0.000 0.000 0.231 81 S C 2.027 176.487 174.600 -0.233 0.000 0.996 81 S CA 0.402 58.408 58.200 -0.324 0.000 0.942 81 S CB -0.363 62.639 63.200 -0.330 0.000 0.768 81 S HN 0.395 nan 8.310 nan 0.000 0.520 82 I N -0.913 119.477 120.570 -0.300 0.000 2.499 82 I HA 0.106 4.275 4.170 -0.000 0.000 0.243 82 I C 1.548 177.411 176.117 -0.424 0.000 1.085 82 I CA 0.749 61.774 61.300 -0.459 0.000 1.422 82 I CB -0.019 37.490 38.000 -0.819 0.000 1.165 82 I HN 0.209 nan 8.210 nan 0.000 0.440 83 Y N 1.195 121.416 120.300 -0.132 0.000 2.457 83 Y HA 0.399 4.949 4.550 -0.000 0.000 0.263 83 Y C 1.057 176.946 175.900 -0.018 0.000 1.164 83 Y CA 0.200 58.259 58.100 -0.069 0.000 1.274 83 Y CB -0.041 38.380 38.460 -0.065 0.000 1.097 83 Y HN 0.197 nan 8.280 nan 0.000 0.523 84 G N 0.222 109.094 108.800 0.120 0.000 2.721 84 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.686 84 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.686 84 G C 0.506 175.498 174.900 0.153 0.000 1.236 84 G CA -0.302 44.867 45.100 0.115 0.000 0.786 84 G HN 0.216 nan 8.290 nan 0.000 0.616 85 I N 1.847 122.503 120.570 0.143 0.000 2.127 85 I HA -0.128 4.041 4.170 -0.000 0.000 0.241 85 I C 0.371 176.523 176.117 0.060 0.000 1.075 85 I CA 2.018 63.373 61.300 0.092 0.000 1.334 85 I CB -0.854 37.166 38.000 0.034 0.000 1.040 85 I HN 0.475 nan 8.210 nan 0.000 0.405 86 P HA -0.135 nan 4.420 nan 0.000 0.216 86 P C 1.744 179.068 177.300 0.039 0.000 1.153 86 P CA 1.587 64.711 63.100 0.040 0.000 0.858 86 P CB -0.019 31.702 31.700 0.035 0.000 0.789 87 S N -0.774 114.956 115.700 0.050 0.000 2.368 87 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 87 S C 1.989 176.603 174.600 0.022 0.000 1.030 87 S CA 1.302 59.521 58.200 0.032 0.000 0.999 87 S CB -1.171 62.059 63.200 0.050 0.000 0.844 87 S HN -0.020 nan 8.310 nan 0.000 0.459 88 V N 1.678 121.623 119.914 0.052 0.000 2.591 88 V HA -0.030 4.090 4.120 -0.000 0.000 0.249 88 V C 1.982 178.094 176.094 0.029 0.000 1.053 88 V CA 0.985 63.314 62.300 0.048 0.000 1.068 88 V CB -0.626 31.261 31.823 0.108 0.000 0.689 88 V HN 0.419 nan 8.190 nan 0.000 0.462 89 I N 0.707 121.293 120.570 0.027 0.000 2.163 89 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 89 I C 2.515 178.656 176.117 0.041 0.000 1.085 89 I CA 1.998 63.313 61.300 0.026 0.000 1.347 89 I CB -0.493 37.526 38.000 0.031 0.000 1.044 89 I HN 0.400 nan 8.210 nan 0.000 0.408 90 N N 0.034 118.759 118.700 0.042 0.000 2.216 90 N HA -0.166 4.574 4.740 -0.000 0.000 0.183 90 N C 1.990 177.539 175.510 0.065 0.000 1.017 90 N CA 1.352 54.436 53.050 0.056 0.000 0.861 90 N CB 0.141 38.643 38.487 0.026 0.000 0.986 90 N HN 0.184 nan 8.380 nan 0.000 0.428 91 S N 0.202 115.919 115.700 0.030 0.000 2.356 91 S HA -0.031 4.439 4.470 -0.000 0.000 0.223 91 S C 2.001 176.638 174.600 0.061 0.000 1.032 91 S CA 1.226 59.451 58.200 0.042 0.000 1.005 91 S CB -0.292 62.909 63.200 0.002 0.000 0.867 91 S HN 0.520 nan 8.310 nan 0.000 0.449 92 A N 1.956 124.772 122.820 -0.007 0.000 1.858 92 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 92 A C 1.936 179.367 177.584 -0.256 0.000 1.190 92 A CA 1.949 53.900 52.037 -0.144 0.000 0.617 92 A CB -1.028 17.874 19.000 -0.164 0.000 0.827 92 A HN 0.547 nan 8.150 nan 0.000 0.443 93 N N -1.434 117.230 118.700 -0.060 0.000 2.149 93 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 93 N C 1.499 177.158 175.510 0.247 0.000 1.019 93 N CA 1.652 54.770 53.050 0.113 0.000 0.857 93 N CB -0.616 38.029 38.487 0.263 0.000 0.997 93 N HN 0.637 nan 8.380 nan 0.000 0.426 94 Y N 1.473 121.836 120.300 0.106 0.000 2.097 94 Y HA -0.187 4.363 4.550 -0.000 0.000 0.282 94 Y C 2.227 178.165 175.900 0.062 0.000 1.152 94 Y CA 1.225 59.411 58.100 0.143 0.000 1.136 94 Y CB -0.639 37.846 38.460 0.042 0.000 0.975 94 Y HN -0.160 nan 8.280 nan 0.000 0.498 95 V N -0.375 119.496 119.914 -0.072 0.000 2.324 95 V HA -0.364 3.756 4.120 -0.000 0.000 0.250 95 V C 2.148 178.134 176.094 -0.180 0.000 1.060 95 V CA 2.147 64.285 62.300 -0.269 0.000 1.042 95 V CB -1.127 30.475 31.823 -0.367 0.000 0.650 95 V HN 0.435 nan 8.190 nan 0.000 0.450 96 Y N -0.440 119.743 120.300 -0.196 0.000 2.139 96 Y HA -0.239 4.311 4.550 -0.000 0.000 0.282 96 Y C 2.224 177.914 175.900 -0.350 0.000 1.179 96 Y CA 1.578 59.494 58.100 -0.307 0.000 1.161 96 Y CB -0.958 37.173 38.460 -0.549 0.000 0.970 96 Y HN 0.278 nan 8.280 nan 0.000 0.511 97 F N -1.719 118.285 119.950 0.091 0.000 2.473 97 F HA 0.005 4.532 4.527 -0.000 0.000 0.294 97 F C 2.128 177.834 175.800 -0.158 0.000 1.103 97 F CA 0.292 58.277 58.000 -0.026 0.000 1.442 97 F CB -0.901 38.079 39.000 -0.034 0.000 1.097 97 F HN -0.072 nan 8.300 nan 0.000 0.547 98 L N -0.211 120.921 121.223 -0.152 0.000 2.079 98 L HA -0.185 4.154 4.340 -0.000 0.000 0.210 98 L C 2.732 179.539 176.870 -0.105 0.000 1.081 98 L CA 1.483 56.191 54.840 -0.220 0.000 0.752 98 L CB -1.357 40.484 42.059 -0.364 0.000 0.896 98 L HN 0.286 nan 8.230 nan 0.000 0.433 99 G N 0.220 108.995 108.800 -0.042 0.000 2.446 99 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 99 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 99 G C 1.544 176.439 174.900 -0.008 0.000 1.168 99 G CA 0.853 45.989 45.100 0.060 0.000 0.771 99 G HN 0.243 nan 8.290 nan 0.000 0.551 100 L N 0.846 121.989 121.223 -0.133 0.000 2.046 100 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 100 L C 2.504 179.207 176.870 -0.279 0.000 1.077 100 L CA 2.670 57.201 54.840 -0.514 0.000 0.747 100 L CB -0.793 41.045 42.059 -0.367 0.000 0.896 100 L HN 0.440 nan 8.230 nan 0.000 0.432 101 E N -0.693 119.427 120.200 -0.133 0.000 2.110 101 E HA -0.305 4.045 4.350 -0.000 0.000 0.193 101 E C 2.090 178.643 176.600 -0.079 0.000 0.988 101 E CA 1.256 57.600 56.400 -0.093 0.000 0.804 101 E CB 0.061 29.717 29.700 -0.073 0.000 0.745 101 E HN 0.372 nan 8.360 nan 0.000 0.458 102 K N 0.230 120.587 120.400 -0.071 0.000 2.031 102 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 102 K C 1.997 178.581 176.600 -0.027 0.000 1.049 102 K CA 1.019 57.283 56.287 -0.037 0.000 0.939 102 K CB -0.569 31.920 32.500 -0.017 0.000 0.717 102 K HN -0.005 nan 8.250 nan 0.000 0.438 103 V N 1.291 121.178 119.914 -0.045 0.000 2.439 103 V HA -0.265 3.855 4.120 -0.000 0.000 0.253 103 V C 2.125 178.208 176.094 -0.018 0.000 1.074 103 V CA 1.786 64.071 62.300 -0.025 0.000 1.076 103 V CB -0.419 31.337 31.823 -0.111 0.000 0.664 103 V HN 0.306 nan 8.190 nan 0.000 0.461 104 L N 0.316 121.502 121.223 -0.061 0.000 2.291 104 L HA -0.106 4.233 4.340 -0.000 0.000 0.214 104 L C 2.570 179.443 176.870 0.005 0.000 1.120 104 L CA 1.721 56.542 54.840 -0.031 0.000 0.799 104 L CB -0.812 41.214 42.059 -0.054 0.000 0.925 104 L HN 0.587 nan 8.230 nan 0.000 0.446 105 T N -3.040 111.514 114.554 0.001 0.000 3.113 105 T HA -0.030 4.320 4.350 -0.000 0.000 0.263 105 T C 1.657 176.374 174.700 0.028 0.000 1.143 105 T CA 0.392 62.497 62.100 0.008 0.000 1.090 105 T CB -0.228 68.636 68.868 -0.007 0.000 0.922 105 T HN 0.260 nan 8.240 nan 0.000 0.521 106 L N 0.508 121.772 121.223 0.068 0.000 2.376 106 L HA 0.102 4.442 4.340 -0.000 0.000 0.219 106 L C 1.080 178.088 176.870 0.229 0.000 1.133 106 L CA 0.772 55.694 54.840 0.137 0.000 0.816 106 L CB -0.773 41.449 42.059 0.272 0.000 0.933 106 L HN 0.316 nan 8.230 nan 0.000 0.449 107 D N -0.495 120.002 120.400 0.163 0.000 2.708 107 D HA -0.255 4.385 4.640 -0.000 0.000 0.236 107 D C 0.102 176.517 176.300 0.192 0.000 1.146 107 D CA 0.563 54.644 54.000 0.136 0.000 0.662 107 D CB -0.744 40.111 40.800 0.092 0.000 1.059 107 D HN 0.302 nan 8.370 nan 0.000 0.428 108 H N -0.874 118.276 119.070 0.134 0.000 2.489 108 H HA 0.279 4.835 4.556 -0.000 0.000 0.343 108 H C -1.761 173.571 175.328 0.007 0.000 1.086 108 H CA -1.762 54.319 56.048 0.056 0.000 1.198 108 H CB 1.884 31.622 29.762 -0.040 0.000 1.490 108 H HN -0.054 nan 8.280 nan 0.000 0.504 109 P HA -0.054 nan 4.420 nan 0.000 0.225 109 P C 0.140 177.463 177.300 0.039 0.000 1.148 109 P CA 0.836 63.886 63.100 -0.083 0.000 0.779 109 P CB 0.622 32.228 31.700 -0.156 0.000 0.780 110 D N -0.977 119.552 120.400 0.215 0.000 2.398 110 D HA 0.186 4.826 4.640 -0.000 0.000 0.210 110 D C 1.759 178.141 176.300 0.137 0.000 1.094 110 D CA 0.104 54.211 54.000 0.179 0.000 0.839 110 D CB 0.183 41.093 40.800 0.183 0.000 0.963 110 D HN 0.070 nan 8.370 nan 0.000 0.506 111 A N 0.643 123.561 122.820 0.163 0.000 1.873 111 A HA -0.109 4.210 4.320 -0.000 0.000 0.215 111 A C 2.309 179.965 177.584 0.120 0.000 1.186 111 A CA 1.077 53.180 52.037 0.111 0.000 0.616 111 A CB -0.550 18.541 19.000 0.151 0.000 0.823 111 A HN 0.131 nan 8.150 nan 0.000 0.442 112 V N 0.247 120.210 119.914 0.082 0.000 2.453 112 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 112 V C 2.451 178.627 176.094 0.136 0.000 1.048 112 V CA 2.098 64.437 62.300 0.065 0.000 1.049 112 V CB -0.681 31.127 31.823 -0.025 0.000 0.672 112 V HN 0.587 nan 8.190 nan 0.000 0.457 113 K N -0.034 120.422 120.400 0.093 0.000 2.044 113 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 113 K C 2.204 178.857 176.600 0.089 0.000 1.049 113 K CA 2.071 58.405 56.287 0.078 0.000 0.927 113 K CB -0.231 32.300 32.500 0.052 0.000 0.713 113 K HN 0.445 nan 8.250 nan 0.000 0.443 114 L N 0.080 121.359 121.223 0.093 0.000 2.131 114 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 114 L C 2.238 179.161 176.870 0.087 0.000 1.087 114 L CA 0.826 55.705 54.840 0.066 0.000 0.767 114 L CB -0.322 41.761 42.059 0.039 0.000 0.917 114 L HN 0.168 nan 8.230 nan 0.000 0.441 115 F N 0.629 120.572 119.950 -0.012 0.000 2.043 115 F HA -0.358 4.169 4.527 -0.000 0.000 0.297 115 F C 2.321 178.102 175.800 -0.032 0.000 1.118 115 F CA 2.630 60.619 58.000 -0.019 0.000 1.202 115 F CB -0.626 38.369 39.000 -0.009 0.000 0.965 115 F HN 0.007 nan 8.300 nan 0.000 0.482 116 T N 0.561 115.291 114.554 0.295 0.000 2.665 116 T HA -0.295 4.055 4.350 -0.000 0.000 0.268 116 T C 2.003 176.697 174.700 -0.011 0.000 1.035 116 T CA 1.882 64.066 62.100 0.140 0.000 1.151 116 T CB -0.462 68.493 68.868 0.144 0.000 0.862 116 T HN 0.290 nan 8.240 nan 0.000 0.438 117 R N 0.492 120.995 120.500 0.004 0.000 2.117 117 R HA -0.134 4.205 4.340 -0.000 0.000 0.243 117 R C 2.387 178.653 176.300 -0.057 0.000 1.143 117 R CA 1.360 57.448 56.100 -0.021 0.000 0.968 117 R CB -0.058 30.238 30.300 -0.006 0.000 0.863 117 R HN 0.307 nan 8.270 nan 0.000 0.444 118 Q N 0.149 119.890 119.800 -0.099 0.000 2.163 118 Q HA -0.030 4.310 4.340 -0.000 0.000 0.198 118 Q C 2.244 178.152 176.000 -0.154 0.000 0.954 118 Q CA 0.928 56.658 55.803 -0.121 0.000 0.851 118 Q CB -0.026 28.628 28.738 -0.139 0.000 0.928 118 Q HN 0.410 nan 8.270 nan 0.000 0.459 119 L N 0.235 121.311 121.223 -0.244 0.000 2.056 119 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 119 L C 2.358 179.231 176.870 0.004 0.000 1.078 119 L CA 0.724 55.448 54.840 -0.193 0.000 0.749 119 L CB -0.469 41.353 42.059 -0.396 0.000 0.901 119 L HN 0.182 nan 8.230 nan 0.000 0.433 120 L N -0.153 121.034 121.223 -0.060 0.000 2.081 120 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 120 L C 2.577 179.451 176.870 0.006 0.000 1.080 120 L CA 1.738 56.561 54.840 -0.028 0.000 0.754 120 L CB -0.498 41.535 42.059 -0.043 0.000 0.893 120 L HN 0.407 nan 8.230 nan 0.000 0.433 121 E N 0.549 120.738 120.200 -0.019 0.000 2.046 121 E HA -0.254 4.096 4.350 -0.000 0.000 0.190 121 E C 2.231 178.815 176.600 -0.027 0.000 0.982 121 E CA 0.831 57.218 56.400 -0.022 0.000 0.800 121 E CB -0.103 29.579 29.700 -0.029 0.000 0.756 121 E HN 0.262 nan 8.360 nan 0.000 0.449 122 L N 0.913 122.109 121.223 -0.045 0.000 2.043 122 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 122 L C 1.924 178.705 176.870 -0.148 0.000 1.075 122 L CA 2.259 57.038 54.840 -0.103 0.000 0.752 122 L CB -0.685 41.277 42.059 -0.162 0.000 0.891 122 L HN 0.256 nan 8.230 nan 0.000 0.432 123 H N -1.179 117.837 119.070 -0.090 0.000 2.457 123 H HA -0.062 4.494 4.556 -0.000 0.000 0.294 123 H C 2.240 177.523 175.328 -0.074 0.000 1.064 123 H CA 1.493 57.495 56.048 -0.077 0.000 1.330 123 H CB 0.046 29.754 29.762 -0.089 0.000 1.395 123 H HN 0.535 nan 8.280 nan 0.000 0.541 124 Q N -0.675 119.134 119.800 0.016 0.000 2.123 124 Q HA -0.060 4.280 4.340 -0.000 0.000 0.199 124 Q C 2.553 178.503 176.000 -0.083 0.000 0.966 124 Q CA 1.026 56.805 55.803 -0.039 0.000 0.845 124 Q CB 0.030 28.745 28.738 -0.039 0.000 0.907 124 Q HN 0.562 nan 8.270 nan 0.000 0.439 125 G N 0.687 109.440 108.800 -0.078 0.000 2.414 125 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.215 125 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.215 125 G C 1.389 176.226 174.900 -0.106 0.000 1.188 125 G CA 0.351 45.397 45.100 -0.091 0.000 0.783 125 G HN 0.163 nan 8.290 nan 0.000 0.537 126 Q N 0.571 120.311 119.800 -0.099 0.000 2.135 126 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 126 Q C 2.800 178.752 176.000 -0.080 0.000 0.981 126 Q CA 1.454 57.208 55.803 -0.083 0.000 0.856 126 Q CB -0.892 27.780 28.738 -0.110 0.000 0.902 126 Q HN 0.446 nan 8.270 nan 0.000 0.425 127 G N 1.170 109.918 108.800 -0.086 0.000 2.459 127 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.217 127 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.217 127 G C 1.561 176.361 174.900 -0.167 0.000 1.183 127 G CA 0.597 45.644 45.100 -0.088 0.000 0.776 127 G HN 0.256 nan 8.290 nan 0.000 0.552 128 L N 0.050 121.089 121.223 -0.306 0.000 2.093 128 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 128 L C 2.589 179.045 176.870 -0.691 0.000 1.085 128 L CA 1.260 55.705 54.840 -0.658 0.000 0.755 128 L CB -0.314 41.232 42.059 -0.856 0.000 0.904 128 L HN 0.199 nan 8.230 nan 0.000 0.435 129 D N 0.490 120.716 120.400 -0.290 0.000 2.087 129 D HA -0.202 4.438 4.640 -0.000 0.000 0.192 129 D C 2.156 178.501 176.300 0.076 0.000 0.993 129 D CA 1.506 55.519 54.000 0.022 0.000 0.828 129 D CB -0.030 40.814 40.800 0.074 0.000 0.968 129 D HN 0.216 nan 8.370 nan 0.000 0.448 130 I N -0.328 120.252 120.570 0.017 0.000 2.163 130 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 130 I C 2.256 178.402 176.117 0.048 0.000 1.085 130 I CA 1.168 62.488 61.300 0.034 0.000 1.347 130 I CB -0.503 37.509 38.000 0.020 0.000 1.044 130 I HN 0.136 nan 8.210 nan 0.000 0.408 131 Y N 1.159 121.394 120.300 -0.107 0.000 2.114 131 Y HA -0.305 4.245 4.550 -0.000 0.000 0.282 131 Y C 2.305 178.247 175.900 0.071 0.000 1.165 131 Y CA 1.637 59.688 58.100 -0.082 0.000 1.148 131 Y CB -0.449 37.894 38.460 -0.195 0.000 0.972 131 Y HN 0.122 nan 8.280 nan 0.000 0.504 132 W N 0.887 122.186 121.300 -0.002 0.000 2.358 132 W HA -0.132 4.528 4.660 -0.000 0.000 0.303 132 W C 2.798 179.364 176.519 0.079 0.000 1.208 132 W CA 1.652 58.987 57.345 -0.016 0.000 1.274 132 W CB -1.190 28.408 29.460 0.231 0.000 1.138 132 W HN 0.154 nan 8.180 nan 0.000 0.515 133 R N 0.534 121.207 120.500 0.289 0.000 2.070 133 R HA -0.150 4.190 4.340 -0.000 0.000 0.233 133 R C 1.410 177.479 176.300 -0.385 0.000 1.137 133 R CA 2.109 58.196 56.100 -0.021 0.000 0.945 133 R CB -0.443 29.837 30.300 -0.034 0.000 0.845 133 R HN -0.077 nan 8.270 nan 0.000 0.430 134 D N -0.367 119.839 120.400 -0.323 0.000 2.355 134 D HA -0.007 4.633 4.640 -0.000 0.000 0.218 134 D C 0.361 176.350 176.300 -0.519 0.000 1.004 134 D CA 0.647 54.378 54.000 -0.449 0.000 0.880 134 D CB 0.081 40.774 40.800 -0.179 0.000 0.911 134 D HN 0.352 nan 8.370 nan 0.000 0.528 135 N N 0.135 118.574 118.700 -0.434 0.000 2.235 135 N HA -0.012 4.728 4.740 -0.000 0.000 0.231 135 N C -0.457 175.040 175.510 -0.022 0.000 1.177 135 N CA -0.175 52.745 53.050 -0.217 0.000 0.874 135 N CB 0.834 39.118 38.487 -0.338 0.000 1.097 135 N HN 0.044 nan 8.380 nan 0.000 0.518 136 Y N 0.132 120.467 120.300 0.059 0.000 3.108 136 Y HA -0.233 4.317 4.550 -0.000 0.000 0.208 136 Y C -0.155 175.808 175.900 0.104 0.000 1.245 136 Y CA 0.327 58.519 58.100 0.152 0.000 1.171 136 Y CB -2.727 35.777 38.460 0.072 0.000 1.331 136 Y HN -0.076 nan 8.280 nan 0.000 0.534 137 T N 0.045 114.679 114.554 0.134 0.000 2.772 137 T HA 0.369 4.719 4.350 -0.000 0.000 0.288 137 T C -0.125 174.346 174.700 -0.382 0.000 0.994 137 T CA -0.529 61.550 62.100 -0.036 0.000 0.951 137 T CB 1.034 69.935 68.868 0.056 0.000 0.933 137 T HN 0.473 nan 8.240 nan 0.000 0.447 138 C N 8.054 126.926 119.300 -0.713 0.000 2.576 138 C HA 0.490 4.949 4.460 -0.000 0.000 0.401 138 C C -1.862 172.685 174.990 -0.739 0.000 1.314 138 C CA -1.670 56.566 59.018 -1.303 0.000 1.855 138 C CB -0.293 26.753 27.740 -1.157 0.000 2.537 138 C HN 0.616 nan 8.230 nan 0.000 0.578 139 P HA 0.242 nan 4.420 nan 0.000 0.276 139 P C -0.138 177.027 177.300 -0.225 0.000 1.244 139 P CA 0.102 62.712 63.100 -0.817 0.000 0.801 139 P CB 0.683 31.425 31.700 -1.597 0.000 1.006 140 T N -2.435 111.976 114.554 -0.238 0.000 2.766 140 T HA 0.033 4.383 4.350 -0.000 0.000 0.295 140 T C 1.225 175.782 174.700 -0.238 0.000 1.024 140 T CA -0.169 61.679 62.100 -0.419 0.000 1.018 140 T CB 0.469 69.029 68.868 -0.512 0.000 1.002 140 T HN 0.542 nan 8.240 nan 0.000 0.532 141 E N -0.022 120.008 120.200 -0.283 0.000 2.072 141 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 141 E C 1.991 178.637 176.600 0.077 0.000 0.985 141 E CA 0.977 57.335 56.400 -0.069 0.000 0.801 141 E CB -0.007 29.630 29.700 -0.104 0.000 0.750 141 E HN 0.693 nan 8.360 nan 0.000 0.452 142 E N 0.692 120.885 120.200 -0.010 0.000 2.077 142 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 142 E C 1.969 178.619 176.600 0.083 0.000 0.989 142 E CA 0.987 57.412 56.400 0.041 0.000 0.800 142 E CB -0.141 29.553 29.700 -0.009 0.000 0.746 142 E HN 0.413 nan 8.360 nan 0.000 0.452 143 E N -0.186 120.041 120.200 0.046 0.000 2.085 143 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 143 E C 1.940 178.713 176.600 0.288 0.000 0.994 143 E CA 1.043 57.523 56.400 0.133 0.000 0.801 143 E CB -0.211 29.501 29.700 0.019 0.000 0.743 143 E HN 0.249 nan 8.360 nan 0.000 0.453 144 Y N 1.608 121.972 120.300 0.106 0.000 2.133 144 Y HA -0.161 4.389 4.550 -0.000 0.000 0.287 144 Y C 1.934 178.000 175.900 0.276 0.000 1.134 144 Y CA 1.558 59.805 58.100 0.246 0.000 1.133 144 Y CB 0.070 38.635 38.460 0.175 0.000 0.987 144 Y HN -0.192 nan 8.280 nan 0.000 0.502 145 K N -0.011 120.554 120.400 0.276 0.000 2.063 145 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 145 K C 2.312 178.956 176.600 0.073 0.000 1.048 145 K CA 1.276 57.656 56.287 0.155 0.000 0.928 145 K CB -0.451 32.166 32.500 0.195 0.000 0.713 145 K HN 0.415 nan 8.250 nan 0.000 0.442 146 A N 1.661 124.547 122.820 0.111 0.000 1.908 146 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 146 A C 2.195 179.819 177.584 0.066 0.000 1.181 146 A CA 2.205 54.295 52.037 0.089 0.000 0.627 146 A CB -0.530 18.538 19.000 0.113 0.000 0.818 146 A HN 0.461 nan 8.150 nan 0.000 0.445 147 M N -1.080 118.576 119.600 0.094 0.000 2.236 147 M HA 0.061 4.541 4.480 -0.000 0.000 0.266 147 M C 1.602 177.874 176.300 -0.046 0.000 1.070 147 M CA 1.839 57.155 55.300 0.026 0.000 1.137 147 M CB -0.963 31.662 32.600 0.043 0.000 1.378 147 M HN -0.058 nan 8.290 nan 0.000 0.426 148 V N 1.225 121.068 119.914 -0.118 0.000 2.392 148 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 148 V C 2.646 178.728 176.094 -0.019 0.000 1.059 148 V CA 1.910 64.144 62.300 -0.110 0.000 1.051 148 V CB -0.895 30.829 31.823 -0.164 0.000 0.658 148 V HN 0.632 nan 8.190 nan 0.000 0.455 149 L N -0.753 120.466 121.223 -0.007 0.000 2.131 149 L HA -0.225 4.114 4.340 -0.000 0.000 0.210 149 L C 2.587 179.461 176.870 0.007 0.000 1.092 149 L CA 1.544 56.388 54.840 0.006 0.000 0.759 149 L CB -0.569 41.493 42.059 0.005 0.000 0.903 149 L HN 0.431 nan 8.230 nan 0.000 0.435 150 Q N -0.213 119.585 119.800 -0.003 0.000 2.137 150 Q HA -0.186 4.154 4.340 -0.000 0.000 0.198 150 Q C 2.159 178.151 176.000 -0.014 0.000 0.960 150 Q CA 1.033 56.829 55.803 -0.011 0.000 0.847 150 Q CB 0.141 28.866 28.738 -0.023 0.000 0.915 150 Q HN 0.380 nan 8.270 nan 0.000 0.448 151 K N 0.428 120.819 120.400 -0.015 0.000 1.984 151 K HA -0.132 4.187 4.320 -0.000 0.000 0.209 151 K C 2.229 178.845 176.600 0.026 0.000 1.046 151 K CA 1.911 58.189 56.287 -0.015 0.000 0.934 151 K CB -0.064 32.427 32.500 -0.014 0.000 0.717 151 K HN 0.238 nan 8.250 nan 0.000 0.438 152 T N -2.483 112.117 114.554 0.076 0.000 2.851 152 T HA 0.029 4.379 4.350 -0.000 0.000 0.262 152 T C 2.120 176.964 174.700 0.240 0.000 1.043 152 T CA 0.865 63.071 62.100 0.178 0.000 1.140 152 T CB -0.772 68.248 68.868 0.253 0.000 0.872 152 T HN 0.315 nan 8.240 nan 0.000 0.446 153 G N 1.236 110.118 108.800 0.137 0.000 2.479 153 G HA2 0.060 4.020 3.960 -0.000 0.000 0.220 153 G HA3 0.060 4.020 3.960 -0.000 0.000 0.220 153 G C 1.583 176.519 174.900 0.062 0.000 1.115 153 G CA 0.706 45.865 45.100 0.099 0.000 0.757 153 G HN 0.674 nan 8.290 nan 0.000 0.560 154 G N 1.064 109.878 108.800 0.024 0.000 2.545 154 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 154 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 154 G C 1.737 176.610 174.900 -0.044 0.000 1.218 154 G CA 0.952 46.035 45.100 -0.028 0.000 0.787 154 G HN 0.429 nan 8.290 nan 0.000 0.571 155 L N -1.188 120.008 121.223 -0.045 0.000 2.162 155 L HA 0.206 4.546 4.340 -0.000 0.000 0.205 155 L C 2.677 179.458 176.870 -0.149 0.000 1.086 155 L CA 0.160 54.930 54.840 -0.117 0.000 0.778 155 L CB -0.262 41.706 42.059 -0.151 0.000 0.928 155 L HN 0.122 nan 8.230 nan 0.000 0.446 156 F N 0.413 120.279 119.950 -0.139 0.000 2.069 156 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 156 F C 2.518 178.219 175.800 -0.165 0.000 1.113 156 F CA 1.803 59.699 58.000 -0.173 0.000 1.214 156 F CB -1.133 37.782 39.000 -0.142 0.000 0.978 156 F HN 0.037 nan 8.300 nan 0.000 0.474 157 G N -0.474 108.376 108.800 0.083 0.000 2.462 157 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 157 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 157 G C 1.594 176.479 174.900 -0.025 0.000 1.121 157 G CA 0.930 46.036 45.100 0.009 0.000 0.758 157 G HN 0.291 nan 8.290 nan 0.000 0.559 158 L N 1.124 122.318 121.223 -0.047 0.000 2.023 158 L HA 0.258 4.598 4.340 -0.000 0.000 0.205 158 L C 3.083 179.929 176.870 -0.039 0.000 1.073 158 L CA 2.123 56.930 54.840 -0.055 0.000 0.745 158 L CB -0.819 41.179 42.059 -0.100 0.000 0.900 158 L HN 0.202 nan 8.230 nan 0.000 0.435 159 A N -1.088 121.688 122.820 -0.073 0.000 1.858 159 A HA -0.160 4.159 4.320 -0.000 0.000 0.216 159 A C 2.222 179.775 177.584 -0.051 0.000 1.190 159 A CA 2.259 54.254 52.037 -0.071 0.000 0.617 159 A CB -1.147 17.770 19.000 -0.138 0.000 0.827 159 A HN 0.303 nan 8.150 nan 0.000 0.443 160 V N -0.254 119.604 119.914 -0.093 0.000 2.591 160 V HA -0.072 4.048 4.120 -0.000 0.000 0.249 160 V C 2.715 178.803 176.094 -0.010 0.000 1.053 160 V CA 1.567 63.816 62.300 -0.085 0.000 1.068 160 V CB -1.123 30.573 31.823 -0.212 0.000 0.689 160 V HN 0.626 nan 8.190 nan 0.000 0.462 161 G N -0.165 108.626 108.800 -0.016 0.000 2.402 161 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.216 161 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.216 161 G C 1.580 176.468 174.900 -0.019 0.000 1.162 161 G CA 0.692 45.785 45.100 -0.012 0.000 0.777 161 G HN 0.437 nan 8.290 nan 0.000 0.539 162 L N -0.243 120.985 121.223 0.008 0.000 2.017 162 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 162 L C 3.104 180.023 176.870 0.082 0.000 1.073 162 L CA 1.066 55.927 54.840 0.035 0.000 0.745 162 L CB -0.344 41.778 42.059 0.104 0.000 0.894 162 L HN 0.228 nan 8.230 nan 0.000 0.432 163 M N -0.924 118.743 119.600 0.111 0.000 2.106 163 M HA -0.308 4.172 4.480 -0.000 0.000 0.259 163 M C 2.291 178.671 176.300 0.133 0.000 1.068 163 M CA 1.806 57.203 55.300 0.162 0.000 1.100 163 M CB -0.327 32.347 32.600 0.123 0.000 1.351 163 M HN 0.236 nan 8.290 nan 0.000 0.404 164 Q N 0.294 120.131 119.800 0.062 0.000 2.291 164 Q HA -0.050 4.290 4.340 -0.000 0.000 0.205 164 Q C 1.845 177.799 176.000 -0.077 0.000 0.970 164 Q CA 0.812 56.639 55.803 0.040 0.000 0.876 164 Q CB -0.006 28.758 28.738 0.043 0.000 0.935 164 Q HN 0.539 nan 8.270 nan 0.000 0.455 165 L N -0.889 120.189 121.223 -0.241 0.000 2.191 165 L HA -0.124 4.215 4.340 -0.000 0.000 0.212 165 L C 0.490 176.900 176.870 -0.766 0.000 1.103 165 L CA 0.844 55.295 54.840 -0.649 0.000 0.769 165 L CB -0.006 41.388 42.059 -1.109 0.000 0.908 165 L HN 0.258 nan 8.230 nan 0.000 0.438 166 F N -1.354 118.552 119.950 -0.073 0.000 2.850 166 F HA 0.266 4.793 4.527 -0.000 0.000 0.306 166 F C 0.620 176.441 175.800 0.035 0.000 1.162 166 F CA -0.277 57.723 58.000 -0.000 0.000 1.327 166 F CB 0.393 39.398 39.000 0.009 0.000 0.953 166 F HN -0.193 nan 8.300 nan 0.000 0.507 167 S N -0.666 115.117 115.700 0.139 0.000 2.569 167 S HA 0.383 4.853 4.470 -0.000 0.000 0.280 167 S C 0.058 174.730 174.600 0.121 0.000 1.111 167 S CA -0.627 57.664 58.200 0.150 0.000 0.887 167 S CB 1.382 64.689 63.200 0.177 0.000 1.095 167 S HN 0.099 nan 8.310 nan 0.000 0.476 168 D N 1.274 121.754 120.400 0.133 0.000 2.349 168 D HA 0.112 4.752 4.640 -0.000 0.000 0.214 168 D C -0.552 175.816 176.300 0.113 0.000 1.063 168 D CA 0.265 54.324 54.000 0.099 0.000 0.847 168 D CB -0.064 40.785 40.800 0.082 0.000 0.933 168 D HN 0.551 nan 8.370 nan 0.000 0.513 169 Y N 1.798 122.119 120.300 0.035 0.000 2.637 169 Y HA 0.206 4.756 4.550 -0.000 0.000 0.350 169 Y C 1.417 177.317 175.900 0.000 0.000 1.069 169 Y CA 0.038 58.152 58.100 0.025 0.000 1.397 169 Y CB 0.218 38.713 38.460 0.058 0.000 1.163 169 Y HN -0.100 nan 8.280 nan 0.000 0.527 170 K N 4.442 124.619 120.400 -0.372 0.000 2.404 170 K HA 0.137 4.457 4.320 -0.000 0.000 0.194 170 K C 0.319 176.680 176.600 -0.398 0.000 1.023 170 K CA 0.449 56.563 56.287 -0.290 0.000 1.094 170 K CB -0.308 32.078 32.500 -0.190 0.000 0.841 170 K HN 0.777 nan 8.250 nan 0.000 0.523 171 E N 1.186 120.908 120.200 -0.797 0.000 2.373 171 E HA 0.085 4.435 4.350 -0.000 0.000 0.263 171 E C -1.046 175.412 176.600 -0.236 0.000 1.073 171 E CA -0.658 55.415 56.400 -0.544 0.000 0.894 171 E CB 0.913 30.216 29.700 -0.661 0.000 1.008 171 E HN 0.365 nan 8.360 nan 0.000 0.420 172 D N 2.385 122.700 120.400 -0.142 0.000 2.295 172 D HA 0.080 4.719 4.640 -0.000 0.000 0.248 172 D C 0.244 176.524 176.300 -0.034 0.000 1.154 172 D CA -0.004 53.958 54.000 -0.062 0.000 0.857 172 D CB 0.927 41.691 40.800 -0.061 0.000 1.117 172 D HN 0.372 nan 8.370 nan 0.000 0.468 173 L N 3.832 125.070 121.223 0.025 0.000 2.590 173 L HA 0.109 4.449 4.340 -0.000 0.000 0.227 173 L C 2.369 179.269 176.870 0.050 0.000 1.099 173 L CA -0.173 54.704 54.840 0.062 0.000 0.872 173 L CB 0.049 42.224 42.059 0.194 0.000 1.088 173 L HN 0.386 nan 8.230 nan 0.000 0.479 174 K N 1.542 121.951 120.400 0.016 0.000 2.032 174 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 174 K C -0.616 175.977 176.600 -0.012 0.000 1.048 174 K CA 1.617 57.903 56.287 -0.001 0.000 0.927 174 K CB -0.697 31.798 32.500 -0.008 0.000 0.712 174 K HN 0.140 nan 8.250 nan 0.000 0.441 175 P HA -0.176 nan 4.420 nan 0.000 0.215 175 P C 1.393 178.682 177.300 -0.018 0.000 1.153 175 P CA 0.948 64.036 63.100 -0.020 0.000 0.853 175 P CB -0.032 31.654 31.700 -0.023 0.000 0.788 176 L N -0.953 120.271 121.223 0.003 0.000 2.056 176 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 176 L C 2.179 179.060 176.870 0.019 0.000 1.078 176 L CA 1.722 56.580 54.840 0.031 0.000 0.749 176 L CB -1.400 40.709 42.059 0.084 0.000 0.901 176 L HN -0.131 nan 8.230 nan 0.000 0.433 177 L N -0.397 120.830 121.223 0.005 0.000 2.083 177 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 177 L C 2.338 179.065 176.870 -0.239 0.000 1.083 177 L CA 1.121 55.853 54.840 -0.180 0.000 0.752 177 L CB -0.906 41.066 42.059 -0.146 0.000 0.899 177 L HN 0.374 nan 8.230 nan 0.000 0.433 178 N N -0.298 118.335 118.700 -0.112 0.000 2.069 178 N HA -0.151 4.589 4.740 -0.000 0.000 0.191 178 N C 1.856 177.322 175.510 -0.073 0.000 1.031 178 N CA 1.960 54.961 53.050 -0.082 0.000 0.852 178 N CB -0.685 37.779 38.487 -0.039 0.000 1.018 178 N HN 0.256 nan 8.380 nan 0.000 0.423 179 T N 2.047 116.564 114.554 -0.061 0.000 2.746 179 T HA -0.020 4.330 4.350 -0.000 0.000 0.267 179 T C 2.141 176.827 174.700 -0.023 0.000 1.039 179 T CA 0.684 62.755 62.100 -0.047 0.000 1.142 179 T CB -0.280 68.547 68.868 -0.068 0.000 0.866 179 T HN 0.136 nan 8.240 nan 0.000 0.444 180 L N 0.632 121.818 121.223 -0.062 0.000 2.046 180 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 180 L C 3.025 179.977 176.870 0.136 0.000 1.077 180 L CA 1.356 56.220 54.840 0.040 0.000 0.747 180 L CB -1.213 40.820 42.059 -0.043 0.000 0.896 180 L HN 0.367 nan 8.230 nan 0.000 0.432 181 G N 0.552 109.253 108.800 -0.165 0.000 2.586 181 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 181 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 181 G C 1.576 176.580 174.900 0.174 0.000 1.216 181 G CA 1.099 46.211 45.100 0.021 0.000 0.786 181 G HN 0.235 nan 8.290 nan 0.000 0.583 182 L N -0.850 120.430 121.223 0.095 0.000 1.989 182 L HA -0.076 4.264 4.340 -0.000 0.000 0.211 182 L C 2.589 179.518 176.870 0.098 0.000 1.071 182 L CA 1.514 56.399 54.840 0.075 0.000 0.749 182 L CB -0.579 41.495 42.059 0.025 0.000 0.890 182 L HN 0.237 nan 8.230 nan 0.000 0.431 183 F N 0.271 120.199 119.950 -0.036 0.000 2.063 183 F HA -0.319 4.207 4.527 -0.000 0.000 0.298 183 F C 2.209 177.983 175.800 -0.043 0.000 1.109 183 F CA 1.674 59.612 58.000 -0.102 0.000 1.212 183 F CB -0.486 38.422 39.000 -0.152 0.000 0.973 183 F HN -0.126 nan 8.300 nan 0.000 0.480 184 F N 0.206 120.223 119.950 0.112 0.000 2.102 184 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 184 F C 2.661 178.473 175.800 0.021 0.000 1.105 184 F CA 1.835 59.873 58.000 0.064 0.000 1.239 184 F CB -0.995 38.152 39.000 0.246 0.000 0.991 184 F HN 0.067 nan 8.300 nan 0.000 0.474 185 Q N 0.800 120.753 119.800 0.255 0.000 2.046 185 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 185 Q C 1.979 178.057 176.000 0.130 0.000 0.975 185 Q CA 1.828 57.746 55.803 0.192 0.000 0.836 185 Q CB -0.557 28.282 28.738 0.170 0.000 0.896 185 Q HN 0.508 nan 8.270 nan 0.000 0.428 186 I N -0.217 120.362 120.570 0.015 0.000 2.286 186 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 186 I C 2.559 178.618 176.117 -0.096 0.000 1.104 186 I CA 0.979 62.233 61.300 -0.077 0.000 1.397 186 I CB -0.311 37.468 38.000 -0.367 0.000 1.072 186 I HN 0.215 nan 8.210 nan 0.000 0.417 187 R N 1.137 121.495 120.500 -0.237 0.000 2.133 187 R HA -0.305 4.035 4.340 -0.000 0.000 0.245 187 R C 1.885 178.216 176.300 0.051 0.000 1.137 187 R CA 2.668 58.651 56.100 -0.195 0.000 0.947 187 R CB -0.435 29.601 30.300 -0.440 0.000 0.865 187 R HN 0.286 nan 8.270 nan 0.000 0.437 188 D N -0.248 120.201 120.400 0.082 0.000 2.106 188 D HA -0.178 4.461 4.640 -0.000 0.000 0.191 188 D C 1.490 177.891 176.300 0.169 0.000 0.997 188 D CA 1.980 56.067 54.000 0.144 0.000 0.834 188 D CB -0.165 40.735 40.800 0.167 0.000 0.956 188 D HN 0.311 nan 8.370 nan 0.000 0.448 189 D N -1.133 119.384 120.400 0.195 0.000 2.149 189 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 189 D C 1.677 178.133 176.300 0.261 0.000 0.990 189 D CA 0.735 54.873 54.000 0.230 0.000 0.839 189 D CB -0.383 40.589 40.800 0.287 0.000 0.948 189 D HN 0.381 nan 8.370 nan 0.000 0.460 190 Y N 1.431 121.806 120.300 0.125 0.000 2.130 190 Y HA -0.074 4.476 4.550 -0.000 0.000 0.287 190 Y C 2.347 178.332 175.900 0.141 0.000 1.124 190 Y CA 1.735 59.926 58.100 0.151 0.000 1.118 190 Y CB -0.577 37.907 38.460 0.040 0.000 0.994 190 Y HN -0.056 nan 8.280 nan 0.000 0.497 191 A N 0.905 123.845 122.820 0.201 0.000 1.884 191 A HA -0.333 3.987 4.320 -0.000 0.000 0.219 191 A C 2.289 179.884 177.584 0.019 0.000 1.197 191 A CA 2.136 54.225 52.037 0.087 0.000 0.637 191 A CB -1.344 17.740 19.000 0.141 0.000 0.827 191 A HN 0.688 nan 8.150 nan 0.000 0.450 192 N N -0.109 118.628 118.700 0.060 0.000 2.091 192 N HA -0.152 4.588 4.740 -0.000 0.000 0.193 192 N C 1.500 176.990 175.510 -0.034 0.000 1.021 192 N CA 1.890 54.959 53.050 0.031 0.000 0.862 192 N CB -0.231 38.297 38.487 0.068 0.000 1.018 192 N HN 0.556 nan 8.380 nan 0.000 0.429 193 L N -1.705 119.515 121.223 -0.005 0.000 2.556 193 L HA 0.049 4.389 4.340 -0.000 0.000 0.226 193 L C 1.667 178.452 176.870 -0.141 0.000 1.089 193 L CA 0.169 55.003 54.840 -0.010 0.000 0.864 193 L CB -0.013 42.184 42.059 0.230 0.000 1.067 193 L HN 0.168 nan 8.230 nan 0.000 0.477 194 H N -0.496 118.309 119.070 -0.442 0.000 2.639 194 H HA 0.149 4.705 4.556 -0.000 0.000 0.267 194 H C 1.287 176.350 175.328 -0.441 0.000 0.958 194 H CA 0.286 55.866 56.048 -0.781 0.000 1.221 194 H CB 0.578 29.509 29.762 -1.385 0.000 1.446 194 H HN 0.220 nan 8.280 nan 0.000 0.512 202 K N 1.756 122.204 120.400 0.080 0.000 2.144 202 K HA 0.407 4.727 4.320 -0.000 0.000 0.270 202 K C 0.152 176.795 176.600 0.072 0.000 1.005 202 K CA -0.006 56.327 56.287 0.076 0.000 0.932 202 K CB 1.862 34.406 32.500 0.072 0.000 1.021 202 K HN 0.051 nan 8.250 nan 0.000 0.462 203 S N 1.217 116.962 115.700 0.075 0.000 2.625 203 S HA 0.116 4.586 4.470 -0.000 0.000 0.258 203 S C -0.479 174.199 174.600 0.130 0.000 1.256 203 S CA -0.585 57.674 58.200 0.099 0.000 0.983 203 S CB 0.144 63.399 63.200 0.092 0.000 1.032 203 S HN 0.408 nan 8.310 nan 0.000 0.572 204 F N 1.518 121.474 119.950 0.011 0.000 2.538 204 F HA 0.172 4.699 4.527 -0.000 0.000 0.382 204 F C 0.929 176.741 175.800 0.021 0.000 1.069 204 F CA -0.332 57.672 58.000 0.007 0.000 1.138 204 F CB -1.142 37.859 39.000 0.001 0.000 1.068 204 F HN 0.604 nan 8.300 nan 0.000 0.556 205 C N 5.211 124.226 119.300 -0.476 0.000 4.114 205 C HA -0.240 4.220 4.460 -0.000 0.000 0.300 205 C C 2.070 176.959 174.990 -0.169 0.000 1.423 205 C CA 0.727 59.489 59.018 -0.428 0.000 2.034 205 C CB -2.528 24.777 27.740 -0.724 0.000 1.299 205 C HN 0.945 nan 8.230 nan 0.000 0.727 206 E N 0.134 120.295 120.200 -0.066 0.000 2.171 206 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 206 E C 1.472 178.069 176.600 -0.005 0.000 0.997 206 E CA 1.724 58.120 56.400 -0.005 0.000 0.810 206 E CB -0.018 29.700 29.700 0.031 0.000 0.738 206 E HN 0.726 nan 8.360 nan 0.000 0.467 207 D N 0.538 120.933 120.400 -0.009 0.000 2.178 207 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 207 D C 2.006 178.293 176.300 -0.022 0.000 0.980 207 D CA 0.651 54.655 54.000 0.006 0.000 0.842 207 D CB -0.155 40.665 40.800 0.033 0.000 0.948 207 D HN 0.181 nan 8.370 nan 0.000 0.472 208 L N 0.304 121.503 121.223 -0.038 0.000 1.994 208 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 208 L C 2.414 179.269 176.870 -0.025 0.000 1.071 208 L CA 1.333 56.150 54.840 -0.040 0.000 0.745 208 L CB -0.966 41.068 42.059 -0.041 0.000 0.892 208 L HN 0.029 nan 8.230 nan 0.000 0.431 209 T N -0.901 113.647 114.554 -0.009 0.000 2.759 209 T HA -0.256 4.094 4.350 -0.000 0.000 0.269 209 T C 1.763 176.467 174.700 0.006 0.000 1.042 209 T CA 1.621 63.727 62.100 0.010 0.000 1.140 209 T CB -0.185 68.700 68.868 0.027 0.000 0.864 209 T HN 0.379 nan 8.240 nan 0.000 0.455 210 E N 0.478 120.678 120.200 -0.000 0.000 2.110 210 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 210 E C 1.628 178.204 176.600 -0.040 0.000 0.988 210 E CA 0.934 57.332 56.400 -0.005 0.000 0.804 210 E CB -0.279 29.425 29.700 0.006 0.000 0.745 210 E HN 0.545 nan 8.360 nan 0.000 0.458 211 G N 1.434 110.190 108.800 -0.072 0.000 2.141 211 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.231 211 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.231 211 G C 0.060 174.784 174.900 -0.294 0.000 0.984 211 G CA 0.435 45.445 45.100 -0.150 0.000 0.660 211 G HN 0.473 nan 8.290 nan 0.000 0.525 212 K N -0.354 119.934 120.400 -0.186 0.000 2.202 212 K HA 0.611 4.931 4.320 -0.000 0.000 0.264 212 K C -0.629 175.840 176.600 -0.217 0.000 1.010 212 K CA -0.677 55.518 56.287 -0.154 0.000 0.940 212 K CB 0.670 33.196 32.500 0.043 0.000 0.983 212 K HN -0.028 nan 8.250 nan 0.000 0.475 213 F N 1.898 121.917 119.950 0.116 0.000 2.390 213 F HA 0.161 4.688 4.527 -0.000 0.000 0.361 213 F C 0.663 176.473 175.800 0.018 0.000 1.124 213 F CA -0.214 57.811 58.000 0.041 0.000 1.149 213 F CB 1.074 40.087 39.000 0.021 0.000 1.160 213 F HN 0.692 nan 8.300 nan 0.000 0.501 214 S N 2.688 118.448 115.700 0.101 0.000 2.739 214 S HA 0.457 4.927 4.470 -0.000 0.000 0.306 214 S C 0.791 175.334 174.600 -0.096 0.000 1.115 214 S CA -0.649 57.575 58.200 0.040 0.000 0.985 214 S CB 0.849 64.148 63.200 0.164 0.000 1.133 214 S HN 0.452 nan 8.310 nan 0.000 0.541 215 F N 2.366 122.210 119.950 -0.177 0.000 2.065 215 F HA 0.066 4.593 4.527 -0.000 0.000 0.298 215 F C -1.073 174.719 175.800 -0.014 0.000 1.112 215 F CA 1.867 59.797 58.000 -0.117 0.000 1.212 215 F CB -1.334 37.706 39.000 0.067 0.000 0.975 215 F HN 0.474 nan 8.300 nan 0.000 0.476 216 P HA -0.114 nan 4.420 nan 0.000 0.216 216 P C 1.696 178.952 177.300 -0.073 0.000 1.153 216 P CA 2.664 65.754 63.100 -0.017 0.000 0.844 216 P CB -0.552 31.104 31.700 -0.072 0.000 0.787 217 T N -2.218 112.316 114.554 -0.032 0.000 2.788 217 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 217 T C 1.887 176.581 174.700 -0.010 0.000 1.044 217 T CA 1.016 63.115 62.100 -0.001 0.000 1.139 217 T CB -1.385 67.512 68.868 0.048 0.000 0.867 217 T HN 0.014 nan 8.240 nan 0.000 0.454 218 I N 1.233 121.768 120.570 -0.059 0.000 2.163 218 I HA -0.236 3.934 4.170 -0.000 0.000 0.243 218 I C 2.957 179.046 176.117 -0.046 0.000 1.085 218 I CA 1.921 63.171 61.300 -0.084 0.000 1.347 218 I CB -0.605 37.259 38.000 -0.227 0.000 1.044 218 I HN 0.416 nan 8.210 nan 0.000 0.408 219 H N 1.631 120.531 119.070 -0.282 0.000 2.319 219 H HA -0.171 4.384 4.556 -0.000 0.000 0.299 219 H C 2.163 177.362 175.328 -0.215 0.000 1.092 219 H CA 1.977 57.817 56.048 -0.347 0.000 1.302 219 H CB 0.128 29.565 29.762 -0.542 0.000 1.373 219 H HN 0.326 nan 8.280 nan 0.000 0.497 220 A N 0.930 123.694 122.820 -0.093 0.000 1.972 220 A HA -0.082 4.237 4.320 -0.000 0.000 0.219 220 A C 2.772 180.293 177.584 -0.104 0.000 1.169 220 A CA 1.292 53.279 52.037 -0.083 0.000 0.635 220 A CB -0.687 18.335 19.000 0.037 0.000 0.810 220 A HN 0.453 nan 8.150 nan 0.000 0.446 221 I N -2.414 118.063 120.570 -0.154 0.000 2.163 221 I HA -0.269 3.901 4.170 -0.000 0.000 0.240 221 I C 2.339 178.225 176.117 -0.383 0.000 1.081 221 I CA 1.409 62.537 61.300 -0.288 0.000 1.353 221 I CB -0.310 37.440 38.000 -0.417 0.000 1.054 221 I HN 0.548 nan 8.210 nan 0.000 0.407 222 W N -0.407 120.742 121.300 -0.251 0.000 2.518 222 W HA -0.055 4.605 4.660 -0.000 0.000 0.273 222 W C 2.886 179.238 176.519 -0.279 0.000 1.247 222 W CA 0.666 57.859 57.345 -0.253 0.000 1.288 222 W CB -0.558 28.734 29.460 -0.280 0.000 1.107 222 W HN -0.051 nan 8.180 nan 0.000 0.586 223 S N 0.206 115.786 115.700 -0.200 0.000 2.423 223 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 223 S C 0.961 175.470 174.600 -0.152 0.000 1.014 223 S CA 0.851 58.868 58.200 -0.305 0.000 0.965 223 S CB -0.105 62.679 63.200 -0.693 0.000 0.785 223 S HN -0.052 nan 8.310 nan 0.000 0.495 224 R N 0.855 121.291 120.500 -0.107 0.000 2.585 224 R HA 0.265 4.605 4.340 -0.000 0.000 0.278 224 R C -2.504 173.768 176.300 -0.047 0.000 1.663 224 R CA -1.637 54.440 56.100 -0.038 0.000 1.592 224 R CB 1.064 31.391 30.300 0.045 0.000 1.200 224 R HN 0.278 nan 8.270 nan 0.000 0.611 225 P HA -0.141 nan 4.420 nan 0.000 0.223 225 P C 0.958 178.217 177.300 -0.068 0.000 1.151 225 P CA 0.975 64.026 63.100 -0.082 0.000 0.787 225 P CB 0.448 32.122 31.700 -0.043 0.000 0.788 226 E N 0.093 120.271 120.200 -0.036 0.000 2.274 226 E HA -0.035 4.315 4.350 -0.000 0.000 0.194 226 E C 0.642 177.225 176.600 -0.028 0.000 0.996 226 E CA 0.409 56.794 56.400 -0.027 0.000 0.840 226 E CB -0.596 29.099 29.700 -0.009 0.000 0.772 226 E HN 0.074 nan 8.360 nan 0.000 0.491 227 S N 0.554 116.241 115.700 -0.021 0.000 2.541 227 S HA 0.308 4.778 4.470 -0.000 0.000 0.283 227 S C 0.393 174.944 174.600 -0.081 0.000 1.196 227 S CA -0.060 58.118 58.200 -0.038 0.000 1.062 227 S CB 1.149 64.350 63.200 0.001 0.000 1.009 227 S HN 0.296 nan 8.310 nan 0.000 0.502 228 T N 1.505 116.002 114.554 -0.095 0.000 3.288 228 T HA 0.217 4.567 4.350 -0.000 0.000 0.293 228 T C 1.035 175.673 174.700 -0.103 0.000 1.008 228 T CA -0.266 61.773 62.100 -0.102 0.000 0.929 228 T CB 0.119 68.932 68.868 -0.091 0.000 1.152 228 T HN 0.683 nan 8.240 nan 0.000 0.517 229 Q N 0.903 120.619 119.800 -0.140 0.000 2.123 229 Q HA -0.018 4.322 4.340 -0.000 0.000 0.199 229 Q C 1.608 177.533 176.000 -0.126 0.000 0.966 229 Q CA 1.211 56.921 55.803 -0.156 0.000 0.845 229 Q CB -0.162 28.424 28.738 -0.253 0.000 0.907 229 Q HN 0.445 nan 8.270 nan 0.000 0.439 230 V N 1.113 120.948 119.914 -0.132 0.000 2.323 230 V HA -0.240 3.880 4.120 -0.000 0.000 0.244 230 V C 2.186 178.271 176.094 -0.015 0.000 1.041 230 V CA 1.927 64.195 62.300 -0.052 0.000 1.025 230 V CB -0.624 31.197 31.823 -0.004 0.000 0.656 230 V HN 0.358 nan 8.190 nan 0.000 0.451 231 Q N 0.520 120.318 119.800 -0.003 0.000 2.077 231 Q HA -0.200 4.139 4.340 -0.000 0.000 0.206 231 Q C 2.171 178.179 176.000 0.014 0.000 0.989 231 Q CA 2.004 57.839 55.803 0.054 0.000 0.853 231 Q CB -0.455 28.302 28.738 0.032 0.000 0.907 231 Q HN 0.594 nan 8.270 nan 0.000 0.418 232 N N -0.130 118.552 118.700 -0.029 0.000 2.142 232 N HA -0.073 4.667 4.740 -0.000 0.000 0.186 232 N C 1.805 177.294 175.510 -0.034 0.000 1.023 232 N CA 1.055 54.078 53.050 -0.046 0.000 0.852 232 N CB -0.047 38.401 38.487 -0.065 0.000 0.998 232 N HN 0.272 nan 8.380 nan 0.000 0.424 233 I N 1.455 122.010 120.570 -0.025 0.000 2.179 233 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 233 I C 2.205 178.316 176.117 -0.010 0.000 1.088 233 I CA 0.844 62.140 61.300 -0.007 0.000 1.357 233 I CB -0.258 37.755 38.000 0.022 0.000 1.051 233 I HN 0.063 nan 8.210 nan 0.000 0.409 234 L N 0.271 121.477 121.223 -0.029 0.000 2.079 234 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 234 L C 2.732 179.597 176.870 -0.008 0.000 1.081 234 L CA 1.353 56.154 54.840 -0.066 0.000 0.752 234 L CB -0.605 41.343 42.059 -0.186 0.000 0.896 234 L HN 0.273 nan 8.230 nan 0.000 0.433 235 R N -0.288 120.234 120.500 0.036 0.000 2.148 235 R HA -0.135 4.205 4.340 -0.000 0.000 0.227 235 R C 2.202 178.530 176.300 0.048 0.000 1.103 235 R CA 0.810 56.968 56.100 0.096 0.000 0.983 235 R CB 0.097 30.370 30.300 -0.045 0.000 0.874 235 R HN 0.372 nan 8.270 nan 0.000 0.451 236 Q N 0.640 120.446 119.800 0.011 0.000 2.364 236 Q HA -0.058 4.282 4.340 -0.000 0.000 0.207 236 Q C 0.051 176.064 176.000 0.021 0.000 0.970 236 Q CA 0.482 56.288 55.803 0.006 0.000 0.888 236 Q CB 0.105 28.840 28.738 -0.004 0.000 0.951 236 Q HN 0.242 nan 8.270 nan 0.000 0.469 237 R N 0.551 121.067 120.500 0.027 0.000 3.405 237 R HA -0.132 4.208 4.340 -0.000 0.000 0.258 237 R C 0.027 176.343 176.300 0.026 0.000 1.030 237 R CA 0.840 56.955 56.100 0.026 0.000 0.691 237 R CB -3.054 27.268 30.300 0.037 0.000 1.093 237 R HN 0.196 nan 8.270 nan 0.000 0.448 238 T N -0.240 114.328 114.554 0.025 0.000 2.909 238 T HA 0.234 4.584 4.350 -0.000 0.000 0.289 238 T C 1.200 175.926 174.700 0.043 0.000 1.005 238 T CA -0.426 61.693 62.100 0.031 0.000 1.084 238 T CB 0.842 69.728 68.868 0.030 0.000 0.975 238 T HN 0.275 nan 8.240 nan 0.000 0.509 239 E N 2.450 122.678 120.200 0.047 0.000 2.463 239 E HA 0.037 4.386 4.350 -0.000 0.000 0.193 239 E C 0.224 176.870 176.600 0.077 0.000 1.041 239 E CA -0.279 56.158 56.400 0.062 0.000 0.879 239 E CB 0.164 29.895 29.700 0.052 0.000 0.997 239 E HN 0.433 nan 8.360 nan 0.000 0.478 240 N N 1.758 120.500 118.700 0.070 0.000 2.438 240 N HA -0.034 4.705 4.740 -0.000 0.000 0.267 240 N C 0.949 176.532 175.510 0.121 0.000 1.222 240 N CA 0.091 53.186 53.050 0.075 0.000 0.930 240 N CB 0.744 39.263 38.487 0.053 0.000 1.083 240 N HN -0.147 nan 8.380 nan 0.000 0.476 241 I N 2.338 122.980 120.570 0.120 0.000 2.493 241 I HA -0.149 4.021 4.170 -0.000 0.000 0.254 241 I C 1.587 177.811 176.117 0.178 0.000 1.160 241 I CA 0.908 62.309 61.300 0.167 0.000 1.445 241 I CB -0.761 37.266 38.000 0.044 0.000 1.086 241 I HN 0.589 nan 8.210 nan 0.000 0.433 242 D N 0.263 120.737 120.400 0.123 0.000 2.149 242 D HA -0.060 4.580 4.640 -0.000 0.000 0.201 242 D C 2.187 178.601 176.300 0.190 0.000 0.972 242 D CA 1.223 55.304 54.000 0.137 0.000 0.835 242 D CB -0.083 40.765 40.800 0.079 0.000 0.966 242 D HN 0.409 nan 8.370 nan 0.000 0.476 243 I N 0.961 121.624 120.570 0.154 0.000 2.315 243 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 243 I C 2.282 178.545 176.117 0.243 0.000 1.117 243 I CA 1.015 62.416 61.300 0.167 0.000 1.404 243 I CB -0.043 38.011 38.000 0.090 0.000 1.071 243 I HN -0.113 nan 8.210 nan 0.000 0.419 244 K N 1.025 121.561 120.400 0.226 0.000 2.002 244 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 244 K C 2.140 178.911 176.600 0.285 0.000 1.048 244 K CA 1.395 57.808 56.287 0.211 0.000 0.930 244 K CB -0.117 32.507 32.500 0.206 0.000 0.714 244 K HN 0.156 nan 8.250 nan 0.000 0.438 245 K N -0.038 120.616 120.400 0.422 0.000 2.044 245 K HA -0.235 4.085 4.320 -0.000 0.000 0.210 245 K C 2.161 179.006 176.600 0.407 0.000 1.049 245 K CA 1.850 58.375 56.287 0.397 0.000 0.927 245 K CB -0.332 32.362 32.500 0.325 0.000 0.713 245 K HN 0.181 nan 8.250 nan 0.000 0.443 246 Y N 0.918 121.388 120.300 0.284 0.000 2.165 246 Y HA -0.354 4.196 4.550 -0.000 0.000 0.286 246 Y C 2.467 178.519 175.900 0.252 0.000 1.155 246 Y CA 1.495 59.749 58.100 0.257 0.000 1.164 246 Y CB -0.659 37.875 38.460 0.123 0.000 0.978 246 Y HN 0.214 nan 8.280 nan 0.000 0.513 247 C N -0.869 118.531 119.300 0.165 0.000 2.446 247 C HA -0.106 4.354 4.460 -0.000 0.000 0.277 247 C C 2.654 177.688 174.990 0.074 0.000 1.275 247 C CA 1.335 60.397 59.018 0.072 0.000 1.727 247 C CB -1.413 26.405 27.740 0.131 0.000 2.010 247 C HN 0.485 nan 8.230 nan 0.000 0.486 248 V N 0.569 120.550 119.914 0.112 0.000 2.515 248 V HA -0.186 3.934 4.120 -0.000 0.000 0.250 248 V C 2.481 178.668 176.094 0.156 0.000 1.058 248 V CA 2.106 64.511 62.300 0.174 0.000 1.064 248 V CB -0.995 30.904 31.823 0.127 0.000 0.675 248 V HN 0.618 nan 8.190 nan 0.000 0.461 249 H N -1.398 117.712 119.070 0.068 0.000 2.352 249 H HA -0.224 4.332 4.556 -0.000 0.000 0.299 249 H C 2.224 177.542 175.328 -0.016 0.000 1.097 249 H CA 2.508 58.567 56.048 0.019 0.000 1.311 249 H CB -0.225 29.507 29.762 -0.051 0.000 1.377 249 H HN 0.572 nan 8.280 nan 0.000 0.504 250 Y N 1.468 121.699 120.300 -0.114 0.000 2.163 250 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 250 Y C 2.595 178.446 175.900 -0.081 0.000 1.136 250 Y CA 0.994 59.003 58.100 -0.151 0.000 1.147 250 Y CB -0.537 37.758 38.460 -0.275 0.000 0.987 250 Y HN 0.001 nan 8.280 nan 0.000 0.509 251 L N 0.064 121.256 121.223 -0.051 0.000 2.079 251 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 251 L C 2.426 179.150 176.870 -0.242 0.000 1.081 251 L CA 1.939 56.613 54.840 -0.277 0.000 0.752 251 L CB -0.603 41.124 42.059 -0.554 0.000 0.896 251 L HN 0.250 nan 8.230 nan 0.000 0.433 252 E N 0.406 120.635 120.200 0.049 0.000 2.072 252 E HA -0.207 4.143 4.350 -0.000 0.000 0.190 252 E C 1.747 178.377 176.600 0.050 0.000 0.982 252 E CA 1.318 57.842 56.400 0.206 0.000 0.803 252 E CB -0.008 29.872 29.700 0.298 0.000 0.755 252 E HN 0.317 nan 8.360 nan 0.000 0.453 253 D N -0.430 119.951 120.400 -0.033 0.000 2.117 253 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 253 D C 1.742 177.953 176.300 -0.149 0.000 0.987 253 D CA 1.107 55.059 54.000 -0.080 0.000 0.829 253 D CB -0.003 40.724 40.800 -0.121 0.000 0.961 253 D HN 0.133 nan 8.370 nan 0.000 0.460 254 V N -0.449 119.294 119.914 -0.286 0.000 3.306 254 V HA 0.112 4.231 4.120 -0.000 0.000 0.264 254 V C 1.613 177.664 176.094 -0.072 0.000 1.149 254 V CA 1.010 63.152 62.300 -0.263 0.000 1.143 254 V CB 0.062 31.602 31.823 -0.472 0.000 0.767 254 V HN 0.424 nan 8.190 nan 0.000 0.476 255 G N 0.008 108.775 108.800 -0.055 0.000 2.132 255 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.234 255 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.234 255 G C 0.842 175.681 174.900 -0.103 0.000 0.989 255 G CA 0.587 45.684 45.100 -0.005 0.000 0.676 255 G HN 0.458 nan 8.290 nan 0.000 0.522 256 S N -0.445 115.136 115.700 -0.198 0.000 2.428 256 S HA 0.107 4.577 4.470 -0.000 0.000 0.230 256 S C 1.798 176.253 174.600 -0.242 0.000 1.014 256 S CA 1.418 59.389 58.200 -0.382 0.000 0.957 256 S CB -0.250 62.770 63.200 -0.299 0.000 0.784 256 S HN 0.409 nan 8.310 nan 0.000 0.499 257 F N 1.649 121.627 119.950 0.047 0.000 2.293 257 F HA 0.123 4.650 4.527 -0.000 0.000 0.297 257 F C 2.392 178.243 175.800 0.085 0.000 1.089 257 F CA 0.517 58.595 58.000 0.130 0.000 1.377 257 F CB -0.615 38.462 39.000 0.128 0.000 1.051 257 F HN 0.127 nan 8.300 nan 0.000 0.511 258 E N -0.455 119.860 120.200 0.192 0.000 2.106 258 E HA -0.254 4.096 4.350 -0.000 0.000 0.192 258 E C 2.105 178.727 176.600 0.036 0.000 0.984 258 E CA 1.270 57.726 56.400 0.094 0.000 0.806 258 E CB -0.589 29.158 29.700 0.079 0.000 0.750 258 E HN 0.473 nan 8.360 nan 0.000 0.458 259 Y N 0.327 120.545 120.300 -0.136 0.000 2.220 259 Y HA -0.136 4.414 4.550 -0.000 0.000 0.291 259 Y C 2.219 178.094 175.900 -0.042 0.000 1.129 259 Y CA 2.117 60.113 58.100 -0.173 0.000 1.161 259 Y CB -0.433 37.703 38.460 -0.540 0.000 0.997 259 Y HN 0.040 nan 8.280 nan 0.000 0.522 260 T N 0.643 115.293 114.554 0.160 0.000 2.746 260 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 260 T C 1.901 176.437 174.700 -0.274 0.000 1.039 260 T CA 1.598 63.775 62.100 0.129 0.000 1.142 260 T CB -0.198 68.861 68.868 0.318 0.000 0.866 260 T HN 0.317 nan 8.240 nan 0.000 0.444 261 R N 1.014 121.337 120.500 -0.294 0.000 2.081 261 R HA -0.000 4.340 4.340 -0.000 0.000 0.235 261 R C 2.422 178.490 176.300 -0.387 0.000 1.131 261 R CA 1.099 56.916 56.100 -0.473 0.000 0.960 261 R CB -0.217 29.934 30.300 -0.247 0.000 0.856 261 R HN 0.375 nan 8.270 nan 0.000 0.436 262 N N -0.228 118.314 118.700 -0.265 0.000 2.216 262 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 262 N C 1.574 176.914 175.510 -0.283 0.000 1.017 262 N CA 1.372 54.284 53.050 -0.231 0.000 0.861 262 N CB -0.112 38.257 38.487 -0.197 0.000 0.986 262 N HN 0.165 nan 8.380 nan 0.000 0.428 263 T N 2.116 116.454 114.554 -0.360 0.000 2.684 263 T HA -0.050 4.300 4.350 -0.000 0.000 0.267 263 T C 2.153 176.647 174.700 -0.342 0.000 1.036 263 T CA 0.736 62.638 62.100 -0.331 0.000 1.148 263 T CB -0.225 68.433 68.868 -0.349 0.000 0.863 263 T HN 0.148 nan 8.240 nan 0.000 0.436 264 L N 0.167 121.079 121.223 -0.518 0.000 2.131 264 L HA -0.102 4.237 4.340 -0.000 0.000 0.210 264 L C 2.605 179.279 176.870 -0.327 0.000 1.092 264 L CA 1.339 55.796 54.840 -0.637 0.000 0.759 264 L CB -0.335 40.812 42.059 -1.519 0.000 0.903 264 L HN 0.216 nan 8.230 nan 0.000 0.435 265 K N -0.143 120.120 120.400 -0.230 0.000 2.031 265 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 265 K C 2.004 178.591 176.600 -0.023 0.000 1.049 265 K CA 1.196 57.508 56.287 0.042 0.000 0.939 265 K CB -0.035 32.495 32.500 0.050 0.000 0.717 265 K HN 0.272 nan 8.250 nan 0.000 0.438 266 E N 0.857 121.007 120.200 -0.083 0.000 2.070 266 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 266 E C 2.046 178.594 176.600 -0.087 0.000 1.004 266 E CA 1.266 57.620 56.400 -0.078 0.000 0.805 266 E CB -0.152 29.492 29.700 -0.093 0.000 0.744 266 E HN 0.197 nan 8.360 nan 0.000 0.451 267 L N 0.849 122.015 121.223 -0.095 0.000 2.017 267 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 267 L C 2.691 179.430 176.870 -0.219 0.000 1.073 267 L CA 1.270 56.052 54.840 -0.097 0.000 0.745 267 L CB -0.323 41.735 42.059 -0.001 0.000 0.894 267 L HN 0.194 nan 8.230 nan 0.000 0.432 268 E N 0.107 120.169 120.200 -0.231 0.000 2.085 268 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 268 E C 2.172 178.410 176.600 -0.603 0.000 0.994 268 E CA 1.320 57.407 56.400 -0.523 0.000 0.801 268 E CB -0.004 29.562 29.700 -0.223 0.000 0.743 268 E HN 0.493 nan 8.360 nan 0.000 0.453 269 A N 1.516 124.192 122.820 -0.239 0.000 1.883 269 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 269 A C 2.147 179.674 177.584 -0.094 0.000 1.186 269 A CA 1.639 53.628 52.037 -0.081 0.000 0.624 269 A CB -0.468 18.530 19.000 -0.004 0.000 0.822 269 A HN 0.121 nan 8.150 nan 0.000 0.444 270 K N -0.477 119.848 120.400 -0.125 0.000 2.026 270 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 270 K C 2.293 178.830 176.600 -0.104 0.000 1.048 270 K CA 1.208 57.442 56.287 -0.088 0.000 0.929 270 K CB -0.350 32.102 32.500 -0.080 0.000 0.713 270 K HN 0.403 nan 8.250 nan 0.000 0.439 271 A N 0.662 123.351 122.820 -0.218 0.000 1.883 271 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 271 A C 1.976 179.514 177.584 -0.077 0.000 1.186 271 A CA 1.549 53.460 52.037 -0.210 0.000 0.624 271 A CB -0.871 17.888 19.000 -0.402 0.000 0.822 271 A HN 0.335 nan 8.150 nan 0.000 0.444 272 Y N 0.139 120.401 120.300 -0.063 0.000 2.181 272 Y HA -0.162 4.388 4.550 -0.000 0.000 0.288 272 Y C 2.857 178.750 175.900 -0.011 0.000 1.146 272 Y CA 1.230 59.309 58.100 -0.034 0.000 1.164 272 Y CB -1.092 37.344 38.460 -0.041 0.000 0.982 272 Y HN 0.281 nan 8.280 nan 0.000 0.515 273 K N 0.271 120.751 120.400 0.133 0.000 2.026 273 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 273 K C 2.032 178.664 176.600 0.054 0.000 1.048 273 K CA 1.796 58.128 56.287 0.074 0.000 0.929 273 K CB -0.507 32.017 32.500 0.039 0.000 0.713 273 K HN 0.600 nan 8.250 nan 0.000 0.439 274 Q N -0.618 119.203 119.800 0.035 0.000 2.119 274 Q HA 0.013 4.353 4.340 -0.000 0.000 0.201 274 Q C 2.243 178.269 176.000 0.043 0.000 0.972 274 Q CA 1.885 57.699 55.803 0.018 0.000 0.847 274 Q CB -0.244 28.492 28.738 -0.004 0.000 0.903 274 Q HN 0.446 nan 8.270 nan 0.000 0.433 275 I N 0.695 121.332 120.570 0.112 0.000 2.226 275 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 275 I C 1.938 178.180 176.117 0.208 0.000 1.100 275 I CA 1.370 62.805 61.300 0.224 0.000 1.374 275 I CB -0.132 38.016 38.000 0.247 0.000 1.057 275 I HN 0.204 nan 8.210 nan 0.000 0.413 276 D N 0.675 121.157 120.400 0.137 0.000 2.178 276 D HA -0.147 4.493 4.640 -0.000 0.000 0.202 276 D C 2.159 178.506 176.300 0.078 0.000 0.974 276 D CA 1.219 55.282 54.000 0.105 0.000 0.841 276 D CB 0.104 40.948 40.800 0.073 0.000 0.953 276 D HN 0.306 nan 8.370 nan 0.000 0.478 277 A N 0.035 122.883 122.820 0.046 0.000 2.019 277 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 277 A C 1.786 179.367 177.584 -0.005 0.000 1.164 277 A CA 0.828 52.872 52.037 0.011 0.000 0.644 277 A CB -0.223 18.769 19.000 -0.013 0.000 0.805 277 A HN 0.124 nan 8.150 nan 0.000 0.449 278 R N -0.846 119.647 120.500 -0.011 0.000 2.391 278 R HA 0.198 4.538 4.340 -0.000 0.000 0.249 278 R C 0.934 177.327 176.300 0.155 0.000 0.957 278 R CA 0.598 56.651 56.100 -0.078 0.000 1.093 278 R CB -0.632 29.364 30.300 -0.507 0.000 1.156 278 R HN 0.763 nan 8.270 nan 0.000 0.526 279 G N 0.767 109.673 108.800 0.177 0.000 2.149 279 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.235 279 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.235 279 G C 0.466 175.537 174.900 0.285 0.000 1.018 279 G CA 0.322 45.551 45.100 0.215 0.000 0.728 279 G HN 0.745 nan 8.290 nan 0.000 0.508 280 G N -0.915 108.059 108.800 0.290 0.000 2.755 280 G HA2 0.256 4.216 3.960 -0.000 0.000 0.686 280 G HA3 0.256 4.216 3.960 -0.000 0.000 0.686 280 G C -0.557 174.483 174.900 0.234 0.000 1.427 280 G CA 0.270 45.502 45.100 0.219 0.000 0.873 280 G HN 1.857 nan 8.290 nan 0.000 0.580 281 N N 1.315 120.018 118.700 0.005 0.000 3.153 281 N HA 0.273 5.013 4.740 -0.000 0.000 0.208 281 N C -1.968 173.377 175.510 -0.274 0.000 1.462 281 N CA -0.706 52.175 53.050 -0.282 0.000 0.754 281 N CB 1.522 39.712 38.487 -0.495 0.000 1.558 281 N HN 0.141 nan 8.380 nan 0.000 0.605 282 P HA -0.059 nan 4.420 nan 0.000 0.220 282 P C 1.034 178.225 177.300 -0.182 0.000 1.148 282 P CA 0.942 63.923 63.100 -0.198 0.000 0.803 282 P CB 0.594 32.175 31.700 -0.198 0.000 0.782 283 E N -0.659 119.395 120.200 -0.244 0.000 2.158 283 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 283 E C 1.785 178.306 176.600 -0.132 0.000 0.982 283 E CA 0.427 56.718 56.400 -0.180 0.000 0.823 283 E CB -0.427 29.151 29.700 -0.203 0.000 0.766 283 E HN 0.011 nan 8.360 nan 0.000 0.468 284 L N 0.301 121.417 121.223 -0.180 0.000 2.109 284 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 284 L C 2.124 178.994 176.870 -0.000 0.000 1.086 284 L CA 1.104 55.886 54.840 -0.097 0.000 0.760 284 L CB -0.185 41.758 42.059 -0.193 0.000 0.910 284 L HN 0.041 nan 8.230 nan 0.000 0.437 285 V N -0.108 119.805 119.914 -0.003 0.000 2.343 285 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 285 V C 2.789 178.923 176.094 0.066 0.000 1.051 285 V CA 1.485 63.833 62.300 0.080 0.000 1.036 285 V CB -1.431 30.376 31.823 -0.028 0.000 0.654 285 V HN 0.563 nan 8.190 nan 0.000 0.451 286 A N 0.109 122.930 122.820 0.001 0.000 1.892 286 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 286 A C 2.200 179.826 177.584 0.071 0.000 1.188 286 A CA 2.430 54.475 52.037 0.015 0.000 0.631 286 A CB -0.642 18.343 19.000 -0.025 0.000 0.822 286 A HN 0.470 nan 8.150 nan 0.000 0.447 287 L N -0.308 120.954 121.223 0.065 0.000 2.056 287 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 287 L C 2.371 179.332 176.870 0.152 0.000 1.078 287 L CA 1.804 56.712 54.840 0.113 0.000 0.749 287 L CB -0.509 41.621 42.059 0.118 0.000 0.901 287 L HN 0.138 nan 8.230 nan 0.000 0.433 288 V N -0.379 119.596 119.914 0.102 0.000 2.343 288 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 288 V C 2.824 178.975 176.094 0.095 0.000 1.051 288 V CA 1.933 64.239 62.300 0.009 0.000 1.036 288 V CB -0.801 30.924 31.823 -0.164 0.000 0.654 288 V HN 0.482 nan 8.190 nan 0.000 0.451 289 K N -0.818 119.685 120.400 0.172 0.000 2.057 289 K HA -0.236 4.084 4.320 -0.000 0.000 0.206 289 K C 2.237 178.891 176.600 0.089 0.000 1.050 289 K CA 1.943 58.319 56.287 0.148 0.000 0.935 289 K CB -0.662 31.900 32.500 0.103 0.000 0.715 289 K HN 0.872 nan 8.250 nan 0.000 0.439 290 H N 0.013 119.103 119.070 0.033 0.000 2.319 290 H HA 0.071 4.627 4.556 -0.000 0.000 0.299 290 H C 1.879 177.221 175.328 0.023 0.000 1.092 290 H CA 2.316 58.377 56.048 0.021 0.000 1.302 290 H CB -0.172 29.610 29.762 0.033 0.000 1.373 290 H HN 0.236 nan 8.280 nan 0.000 0.497 291 L N -0.266 121.062 121.223 0.174 0.000 2.551 291 L HA -0.050 4.290 4.340 -0.000 0.000 0.228 291 L C 1.992 178.891 176.870 0.049 0.000 1.153 291 L CA 0.676 55.596 54.840 0.134 0.000 0.851 291 L CB -0.034 42.169 42.059 0.239 0.000 0.959 291 L HN 0.281 nan 8.230 nan 0.000 0.451 292 S N -0.748 114.931 115.700 -0.036 0.000 2.478 292 S HA -0.019 4.451 4.470 -0.000 0.000 0.222 292 S C 1.767 175.964 174.600 -0.671 0.000 1.008 292 S CA 0.187 58.157 58.200 -0.383 0.000 0.928 292 S CB 0.149 63.196 63.200 -0.255 0.000 0.781 292 S HN 0.329 nan 8.310 nan 0.000 0.518 293 K N 1.438 121.616 120.400 -0.371 0.000 2.144 293 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 293 K C 1.852 178.272 176.600 -0.299 0.000 1.047 293 K CA 1.096 57.196 56.287 -0.311 0.000 0.927 293 K CB -0.276 32.072 32.500 -0.252 0.000 0.716 293 K HN 0.271 nan 8.250 nan 0.000 0.454 294 M N 0.716 120.161 119.600 -0.259 0.000 2.610 294 M HA -0.127 4.353 4.480 -0.000 0.000 0.257 294 M C 0.043 176.385 176.300 0.070 0.000 1.070 294 M CA 1.459 56.727 55.300 -0.055 0.000 1.047 294 M CB -0.670 31.961 32.600 0.053 0.000 1.386 294 M HN 0.048 nan 8.290 nan 0.000 0.493 295 F N 0.000 119.917 119.950 -0.055 0.000 2.286 295 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 295 F CA 0.000 57.922 58.000 -0.129 0.000 1.383 295 F CB 0.000 38.753 39.000 -0.412 0.000 1.145 295 F HN 0.000 nan 8.300 nan 0.000 0.574