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 1u26_1_B DATA FIRST_RESID 24 DATA SEQUENCE VTEPVGSYAR AERPQDFEGF VWRLDNDGKE ALPRNFRTSA DALRAPEKKF DATA SEQUENCE HLDAAYVPSR EGMDALHISG SSAFTPAQLK NVAAKLREKT AGPIYDVDLR DATA SEQUENCE QESHGYLDGI PVSWYGERDW ANLGKSQHEA LADERHRLHA ALHKTVYIAP DATA SEQUENCE LGKHKLPEGG EVRRVQKVQT EQEVAEAAGM RYFRIAATDH VWPTPENIDR DATA SEQUENCE FLAFYRTLPQ DAWLHFHCEA GVGRTTAFMV MTDMLKNPSV SLKDILYRQH DATA SEQUENCE EIGGFYYGEF PIKTKDKDSW KTKYYREKIV MIEQFYRYVQ ENRADGYQTP DATA SEQUENCE WSVWLKSHPA KAL 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 24 V HA 0.000 nan 4.120 nan 0.000 0.244 24 V C 0.000 176.100 176.094 0.010 0.000 1.182 24 V CA 0.000 62.303 62.300 0.004 0.000 1.235 24 V CB 0.000 31.829 31.823 0.011 0.000 1.184 25 T N -0.384 114.176 114.554 0.011 0.000 2.942 25 T HA 0.152 4.502 4.350 0.001 0.000 0.265 25 T C 0.424 175.144 174.700 0.033 0.000 1.062 25 T CA 0.840 62.950 62.100 0.017 0.000 1.139 25 T CB 0.325 69.199 68.868 0.011 0.000 0.883 25 T HN 0.511 nan 8.240 nan 0.000 0.468 26 E N 2.199 122.429 120.200 0.049 0.000 2.241 26 E HA 0.424 4.774 4.350 0.001 0.000 0.263 26 E C -2.636 174.049 176.600 0.140 0.000 0.882 26 E CA -2.409 54.048 56.400 0.094 0.000 0.769 26 E CB 2.255 32.025 29.700 0.117 0.000 1.185 26 E HN 0.295 nan 8.360 nan 0.000 0.415 27 P HA 0.165 nan 4.420 nan 0.000 0.274 27 P C 0.057 177.438 177.300 0.135 0.000 1.256 27 P CA -0.505 62.655 63.100 0.099 0.000 0.795 27 P CB 0.831 32.551 31.700 0.033 0.000 1.038 28 V N 0.527 120.466 119.914 0.042 0.000 2.637 28 V HA 0.350 4.470 4.120 0.001 0.000 0.296 28 V C 1.658 177.622 176.094 -0.216 0.000 1.046 28 V CA 1.718 63.907 62.300 -0.184 0.000 1.066 28 V CB -0.259 31.472 31.823 -0.153 0.000 0.968 28 V HN 1.109 nan 8.190 nan 0.000 0.483 29 G N 4.113 112.690 108.800 -0.372 0.000 2.195 29 G HA2 -0.209 3.751 3.960 0.001 0.000 0.224 29 G HA3 -0.209 3.751 3.960 0.001 0.000 0.224 29 G C 0.570 175.525 174.900 0.091 0.000 0.990 29 G CA 0.238 45.271 45.100 -0.111 0.000 0.639 29 G HN 0.751 nan 8.290 nan 0.000 0.514 30 S N -0.128 115.612 115.700 0.066 0.000 2.937 30 S HA 0.349 4.819 4.470 0.001 0.000 0.252 30 S C 1.325 176.088 174.600 0.271 0.000 1.022 30 S CA -0.203 58.098 58.200 0.168 0.000 1.079 30 S CB 0.091 63.373 63.200 0.137 0.000 1.035 30 S HN 0.334 nan 8.310 nan 0.000 0.594 31 Y N 2.221 122.589 120.300 0.113 0.000 2.139 31 Y HA -0.226 4.325 4.550 0.001 0.000 0.282 31 Y C 2.605 178.607 175.900 0.170 0.000 1.179 31 Y CA 0.646 58.803 58.100 0.095 0.000 1.161 31 Y CB -1.233 37.227 38.460 0.000 0.000 0.970 31 Y HN 0.443 nan 8.280 nan 0.000 0.511 32 A N 0.172 123.255 122.820 0.439 0.000 2.225 32 A HA -0.176 4.144 4.320 0.001 0.000 0.215 32 A C 2.221 179.810 177.584 0.009 0.000 1.164 32 A CA 0.901 53.068 52.037 0.216 0.000 0.710 32 A CB -0.644 18.352 19.000 -0.008 0.000 0.780 32 A HN 0.441 nan 8.150 nan 0.000 0.473 33 R N -0.760 119.785 120.500 0.075 0.000 2.316 33 R HA 0.068 4.408 4.340 0.001 0.000 0.202 33 R C 1.969 178.291 176.300 0.037 0.000 1.029 33 R CA 0.738 56.854 56.100 0.028 0.000 1.018 33 R CB -0.192 30.141 30.300 0.055 0.000 0.888 33 R HN 0.501 nan 8.270 nan 0.000 0.471 34 A N 0.929 123.792 122.820 0.072 0.000 2.081 34 A HA 0.005 4.325 4.320 0.001 0.000 0.214 34 A C 0.600 178.234 177.584 0.084 0.000 1.158 34 A CA 0.310 52.389 52.037 0.070 0.000 0.724 34 A CB 0.200 19.239 19.000 0.066 0.000 0.826 34 A HN 0.079 nan 8.150 nan 0.000 0.463 35 E N 0.681 120.932 120.200 0.084 0.000 2.392 35 E HA 0.179 4.529 4.350 0.001 0.000 0.259 35 E C -0.447 176.233 176.600 0.134 0.000 1.108 35 E CA -0.083 56.404 56.400 0.145 0.000 0.916 35 E CB 0.479 30.215 29.700 0.060 0.000 0.989 35 E HN 0.310 nan 8.360 nan 0.000 0.432 36 R N 2.401 123.052 120.500 0.250 0.000 2.207 36 R HA 0.180 4.520 4.340 0.001 0.000 0.334 36 R C -1.767 174.703 176.300 0.283 0.000 1.013 36 R CA -1.688 54.522 56.100 0.182 0.000 0.858 36 R CB 0.693 31.059 30.300 0.111 0.000 1.094 36 R HN 0.213 nan 8.270 nan 0.000 0.457 37 P HA -0.189 nan 4.420 nan 0.000 0.220 37 P C 1.028 178.441 177.300 0.189 0.000 1.148 37 P CA 0.920 64.138 63.100 0.196 0.000 0.803 37 P CB 0.272 32.014 31.700 0.069 0.000 0.782 38 Q N -0.913 118.946 119.800 0.099 0.000 2.515 38 Q HA -0.091 4.249 4.340 0.001 0.000 0.212 38 Q C 0.258 176.235 176.000 -0.038 0.000 0.970 38 Q CA 1.229 57.054 55.803 0.037 0.000 0.941 38 Q CB -0.637 28.110 28.738 0.015 0.000 0.998 38 Q HN 0.264 nan 8.270 nan 0.000 0.518 39 D N -0.241 120.097 120.400 -0.104 0.000 2.369 39 D HA 0.137 4.778 4.640 0.001 0.000 0.211 39 D C -0.546 175.296 176.300 -0.764 0.000 1.077 39 D CA 0.103 53.827 54.000 -0.459 0.000 0.842 39 D CB 0.234 40.642 40.800 -0.653 0.000 0.947 39 D HN 0.227 nan 8.370 nan 0.000 0.509 40 F N 1.286 121.234 119.950 -0.003 0.000 2.688 40 F HA 0.250 4.777 4.527 0.001 0.000 0.376 40 F C 0.469 176.249 175.800 -0.032 0.000 1.428 40 F CA -0.785 57.200 58.000 -0.024 0.000 1.156 40 F CB 0.384 39.412 39.000 0.047 0.000 1.141 40 F HN -0.384 nan 8.300 nan 0.000 0.521 41 E N 0.669 120.916 120.200 0.078 0.000 2.373 41 E HA 0.383 4.734 4.350 0.001 0.000 0.263 41 E C 0.795 177.380 176.600 -0.025 0.000 1.073 41 E CA -0.489 55.947 56.400 0.060 0.000 0.894 41 E CB 1.046 30.787 29.700 0.068 0.000 1.008 41 E HN 0.426 nan 8.360 nan 0.000 0.420 42 G N 0.804 109.524 108.800 -0.132 0.000 2.614 42 G HA2 0.185 4.145 3.960 0.001 0.000 0.239 42 G HA3 0.185 4.145 3.960 0.001 0.000 0.239 42 G C -0.102 174.393 174.900 -0.674 0.000 1.240 42 G CA -0.101 44.551 45.100 -0.748 0.000 0.842 42 G HN 0.632 nan 8.290 nan 0.000 0.584 43 F N -1.067 118.186 119.950 -1.161 0.000 3.142 43 F HA 0.535 5.062 4.527 0.001 0.000 0.376 43 F C -0.599 174.743 175.800 -0.763 0.000 1.161 43 F CA -0.606 56.967 58.000 -0.712 0.000 0.988 43 F CB -0.052 38.760 39.000 -0.314 0.000 1.457 43 F HN 0.650 nan 8.300 nan 0.000 0.516 44 V N 0.116 119.092 119.914 -1.563 0.000 3.167 44 V HA 0.373 4.493 4.120 0.001 0.000 0.293 44 V C -1.985 173.693 176.094 -0.693 0.000 1.379 44 V CA -1.072 60.752 62.300 -0.794 0.000 1.019 44 V CB 1.907 33.505 31.823 -0.374 0.000 1.115 44 V HN 0.254 nan 8.190 nan 0.000 0.442 45 W N 5.170 126.430 121.300 -0.067 0.000 2.367 45 W HA 0.550 5.210 4.660 0.001 0.000 0.329 45 W C 0.748 177.188 176.519 -0.131 0.000 1.066 45 W CA -0.292 57.085 57.345 0.054 0.000 1.435 45 W CB 0.604 30.132 29.460 0.113 0.000 1.296 45 W HN 0.404 nan 8.180 nan 0.000 0.401 46 R N 2.790 123.333 120.500 0.073 0.000 2.594 46 R HA 0.194 4.535 4.340 0.001 0.000 0.272 46 R C -0.395 175.892 176.300 -0.023 0.000 1.074 46 R CA -0.770 55.288 56.100 -0.070 0.000 1.105 46 R CB 0.784 30.980 30.300 -0.173 0.000 1.008 46 R HN 0.424 nan 8.270 nan 0.000 0.472 47 L N 4.182 125.360 121.223 -0.074 0.000 2.315 47 L HA 0.106 4.447 4.340 0.001 0.000 0.283 47 L C 0.446 177.278 176.870 -0.064 0.000 1.089 47 L CA 0.459 55.264 54.840 -0.059 0.000 0.833 47 L CB 0.944 42.967 42.059 -0.060 0.000 1.170 47 L HN 0.612 nan 8.230 nan 0.000 0.442 48 D N 2.843 123.205 120.400 -0.064 0.000 2.234 48 D HA -0.013 4.627 4.640 0.001 0.000 0.205 48 D C 0.199 176.464 176.300 -0.059 0.000 0.962 48 D CA 0.973 54.925 54.000 -0.079 0.000 0.855 48 D CB 0.162 40.889 40.800 -0.121 0.000 0.951 48 D HN 0.570 nan 8.370 nan 0.000 0.500 49 N N 0.151 118.832 118.700 -0.032 0.000 2.516 49 N HA -0.042 4.699 4.740 0.001 0.000 0.268 49 N C -0.824 174.693 175.510 0.013 0.000 1.096 49 N CA -0.217 52.834 53.050 0.002 0.000 0.954 49 N CB 1.864 40.368 38.487 0.029 0.000 1.676 49 N HN -0.273 nan 8.380 nan 0.000 0.490 50 D N 1.607 122.016 120.400 0.015 0.000 2.347 50 D HA 0.152 4.792 4.640 0.001 0.000 0.215 50 D C 1.224 177.539 176.300 0.025 0.000 0.976 50 D CA 1.126 55.135 54.000 0.015 0.000 0.884 50 D CB -0.222 40.584 40.800 0.011 0.000 0.915 50 D HN 0.894 nan 8.370 nan 0.000 0.526 51 G N 0.132 108.954 108.800 0.037 0.000 2.136 51 G HA2 -0.322 3.638 3.960 0.001 0.000 0.242 51 G HA3 -0.322 3.638 3.960 0.001 0.000 0.242 51 G C 1.120 176.036 174.900 0.026 0.000 0.989 51 G CA 0.508 45.632 45.100 0.040 0.000 0.682 51 G HN 0.246 nan 8.290 nan 0.000 0.522 52 K N 0.245 120.660 120.400 0.024 0.000 1.995 52 K HA 0.091 4.412 4.320 0.001 0.000 0.207 52 K C 1.335 177.945 176.600 0.016 0.000 1.041 52 K CA 0.987 57.285 56.287 0.018 0.000 0.942 52 K CB -0.344 32.167 32.500 0.018 0.000 0.731 52 K HN 0.575 nan 8.250 nan 0.000 0.439 53 E N -0.184 120.030 120.200 0.023 0.000 2.447 53 E HA 0.043 4.393 4.350 0.001 0.000 0.259 53 E C 0.644 177.249 176.600 0.008 0.000 1.196 53 E CA 0.512 56.924 56.400 0.020 0.000 0.995 53 E CB 0.692 30.412 29.700 0.033 0.000 0.974 53 E HN 0.234 nan 8.360 nan 0.000 0.465 54 A N 2.422 125.238 122.820 -0.007 0.000 2.195 54 A HA 0.226 4.547 4.320 0.001 0.000 0.210 54 A C 0.173 177.723 177.584 -0.056 0.000 1.165 54 A CA 0.291 52.309 52.037 -0.032 0.000 0.806 54 A CB -0.003 18.971 19.000 -0.043 0.000 0.847 54 A HN 0.378 nan 8.150 nan 0.000 0.482 55 L N 0.490 121.692 121.223 -0.035 0.000 2.370 55 L HA 0.409 4.750 4.340 0.001 0.000 0.266 55 L C -2.359 174.539 176.870 0.048 0.000 1.002 55 L CA -2.547 52.259 54.840 -0.056 0.000 0.818 55 L CB 2.609 44.610 42.059 -0.097 0.000 1.325 55 L HN -0.015 nan 8.230 nan 0.000 0.418 56 P HA 0.086 nan 4.420 nan 0.000 0.272 56 P C -1.031 176.396 177.300 0.211 0.000 1.254 56 P CA -0.487 62.739 63.100 0.210 0.000 0.795 56 P CB 0.463 32.390 31.700 0.379 0.000 1.022 57 R N 0.844 121.456 120.500 0.187 0.000 2.582 57 R HA 0.137 4.478 4.340 0.001 0.000 0.271 57 R C 0.719 177.148 176.300 0.214 0.000 1.078 57 R CA -0.280 55.921 56.100 0.168 0.000 1.127 57 R CB -0.772 29.599 30.300 0.118 0.000 1.038 57 R HN 0.575 nan 8.270 nan 0.000 0.500 58 N N 0.632 119.448 118.700 0.193 0.000 2.727 58 N HA -0.254 4.486 4.740 0.001 0.000 0.249 58 N C -0.685 174.967 175.510 0.237 0.000 1.048 58 N CA 0.658 53.819 53.050 0.185 0.000 0.714 58 N CB -1.248 37.331 38.487 0.155 0.000 0.959 58 N HN 0.477 nan 8.380 nan 0.000 0.544 59 F N 2.099 122.148 119.950 0.165 0.000 2.438 59 F HA 0.306 4.833 4.527 0.001 0.000 0.356 59 F C 0.980 176.891 175.800 0.184 0.000 1.099 59 F CA -0.385 57.740 58.000 0.208 0.000 1.185 59 F CB 0.535 39.645 39.000 0.183 0.000 1.115 59 F HN 0.151 nan 8.300 nan 0.000 0.526 60 R N 2.784 122.921 120.500 -0.604 0.000 2.764 60 R HA 0.782 5.122 4.340 0.001 0.000 0.270 60 R C -1.570 174.512 176.300 -0.363 0.000 1.014 60 R CA -0.936 54.935 56.100 -0.382 0.000 0.904 60 R CB 1.601 31.841 30.300 -0.101 0.000 1.236 60 R HN 0.586 nan 8.270 nan 0.000 0.466 61 T N -2.443 112.043 114.554 -0.114 0.000 2.903 61 T HA 0.234 4.584 4.350 0.001 0.000 0.299 61 T C 0.939 175.686 174.700 0.078 0.000 1.093 61 T CA -0.348 61.800 62.100 0.079 0.000 1.002 61 T CB 1.781 70.831 68.868 0.304 0.000 1.127 61 T HN 0.677 nan 8.240 nan 0.000 0.488 62 S N 0.972 116.706 115.700 0.057 0.000 2.419 62 S HA -0.074 4.396 4.470 0.001 0.000 0.235 62 S C 1.890 176.525 174.600 0.058 0.000 1.019 62 S CA 0.691 58.905 58.200 0.024 0.000 0.982 62 S CB -0.867 62.304 63.200 -0.048 0.000 0.789 62 S HN 1.229 nan 8.310 nan 0.000 0.490 63 A N 1.184 124.077 122.820 0.121 0.000 2.359 63 A HA 0.306 4.627 4.320 0.001 0.000 0.240 63 A C -0.077 177.569 177.584 0.103 0.000 1.306 63 A CA -0.353 51.757 52.037 0.121 0.000 0.898 63 A CB -0.231 18.879 19.000 0.184 0.000 0.956 63 A HN 0.360 nan 8.150 nan 0.000 0.497 64 D N 0.192 120.641 120.400 0.082 0.000 2.340 64 D HA 0.520 5.160 4.640 0.001 0.000 0.251 64 D C 0.301 176.630 176.300 0.049 0.000 1.080 64 D CA 0.083 54.124 54.000 0.067 0.000 0.971 64 D CB 1.216 42.048 40.800 0.055 0.000 1.137 64 D HN 0.234 nan 8.370 nan 0.000 0.475 65 A N 1.228 124.075 122.820 0.044 0.000 2.362 65 A HA 0.344 4.664 4.320 0.001 0.000 0.276 65 A C 0.460 178.060 177.584 0.026 0.000 1.153 65 A CA -0.484 51.572 52.037 0.033 0.000 0.813 65 A CB -0.129 18.890 19.000 0.031 0.000 1.081 65 A HN 0.510 nan 8.150 nan 0.000 0.507 66 L N 1.686 122.924 121.223 0.024 0.000 2.492 66 L HA 0.260 4.600 4.340 0.001 0.000 0.280 66 L C 0.963 177.844 176.870 0.018 0.000 1.240 66 L CA 0.415 55.269 54.840 0.024 0.000 0.831 66 L CB 0.109 42.188 42.059 0.034 0.000 1.100 66 L HN 0.914 nan 8.230 nan 0.000 0.505 67 R N 0.407 120.913 120.500 0.010 0.000 2.869 67 R HA 0.639 4.980 4.340 0.001 0.000 0.263 67 R C -0.982 175.329 176.300 0.019 0.000 1.066 67 R CA -0.642 55.463 56.100 0.008 0.000 0.960 67 R CB 1.706 32.002 30.300 -0.008 0.000 1.221 67 R HN 0.705 nan 8.270 nan 0.000 0.474 68 A N 2.850 125.685 122.820 0.025 0.000 2.567 68 A HA 0.216 4.536 4.320 0.001 0.000 0.240 68 A C -2.002 175.612 177.584 0.050 0.000 1.053 68 A CA -0.629 51.436 52.037 0.046 0.000 0.755 68 A CB -0.462 18.562 19.000 0.040 0.000 0.978 68 A HN 0.479 nan 8.150 nan 0.000 0.507 69 P HA 0.189 nan 4.420 nan 0.000 0.274 69 P C -0.477 176.923 177.300 0.167 0.000 1.231 69 P CA -0.267 62.938 63.100 0.174 0.000 0.790 69 P CB 0.685 32.488 31.700 0.171 0.000 0.951 70 E N 0.961 121.336 120.200 0.291 0.000 2.366 70 E HA 0.048 4.399 4.350 0.001 0.000 0.266 70 E C 1.079 177.754 176.600 0.126 0.000 1.051 70 E CA -0.296 56.233 56.400 0.215 0.000 0.884 70 E CB 0.731 30.645 29.700 0.357 0.000 1.006 70 E HN 0.358 nan 8.360 nan 0.000 0.417 71 K N 2.056 122.481 120.400 0.042 0.000 2.217 71 K HA -0.147 4.173 4.320 0.001 0.000 0.202 71 K C 1.747 178.294 176.600 -0.089 0.000 1.051 71 K CA 1.062 57.343 56.287 -0.010 0.000 0.952 71 K CB -0.046 32.443 32.500 -0.018 0.000 0.736 71 K HN 0.391 nan 8.250 nan 0.000 0.453 72 K N 0.111 120.398 120.400 -0.189 0.000 2.520 72 K HA -0.123 4.197 4.320 0.001 0.000 0.197 72 K C 0.831 177.024 176.600 -0.677 0.000 1.043 72 K CA 1.335 57.375 56.287 -0.412 0.000 0.944 72 K CB -0.137 32.027 32.500 -0.561 0.000 0.770 72 K HN 0.068 nan 8.250 nan 0.000 0.480 73 F N 0.487 120.190 119.950 -0.412 0.000 2.678 73 F HA 0.173 4.700 4.527 0.001 0.000 0.305 73 F C -0.077 175.522 175.800 -0.334 0.000 1.090 73 F CA -0.497 57.129 58.000 -0.625 0.000 1.272 73 F CB -0.207 38.166 39.000 -1.045 0.000 1.060 73 F HN 0.212 nan 8.300 nan 0.000 0.576 74 H N 1.302 120.286 119.070 -0.143 0.000 2.514 74 H HA -0.166 4.390 4.556 0.001 0.000 0.318 74 H C -0.980 174.256 175.328 -0.155 0.000 0.994 74 H CA -0.351 55.636 56.048 -0.102 0.000 1.056 74 H CB -0.935 28.797 29.762 -0.051 0.000 1.621 74 H HN 0.241 nan 8.280 nan 0.000 0.360 75 L N 2.635 123.816 121.223 -0.071 0.000 2.319 75 L HA 0.263 4.604 4.340 0.001 0.000 0.267 75 L C 0.533 177.459 176.870 0.093 0.000 1.011 75 L CA -0.916 53.837 54.840 -0.146 0.000 0.818 75 L CB 1.484 43.323 42.059 -0.366 0.000 1.316 75 L HN 0.388 nan 8.230 nan 0.000 0.432 76 D N 1.169 121.688 120.400 0.198 0.000 2.338 76 D HA 0.126 4.766 4.640 0.001 0.000 0.255 76 D C 0.713 177.129 176.300 0.194 0.000 1.237 76 D CA 0.091 54.184 54.000 0.154 0.000 0.883 76 D CB 1.900 42.746 40.800 0.076 0.000 1.087 76 D HN 0.647 nan 8.370 nan 0.000 0.485 77 A N 4.041 126.946 122.820 0.140 0.000 1.978 77 A HA -0.108 4.213 4.320 0.001 0.000 0.220 77 A C 2.005 179.650 177.584 0.101 0.000 1.170 77 A CA 1.781 53.891 52.037 0.122 0.000 0.636 77 A CB -0.207 18.843 19.000 0.084 0.000 0.810 77 A HN 0.640 nan 8.150 nan 0.000 0.448 78 A N -2.209 120.663 122.820 0.086 0.000 2.123 78 A HA 0.205 4.525 4.320 0.001 0.000 0.214 78 A C 0.864 178.474 177.584 0.044 0.000 1.152 78 A CA -0.072 51.998 52.037 0.055 0.000 0.728 78 A CB -0.438 18.589 19.000 0.044 0.000 0.814 78 A HN 0.496 nan 8.150 nan 0.000 0.464 79 Y N 0.817 121.066 120.300 -0.085 0.000 2.729 79 Y HA 0.231 4.782 4.550 0.001 0.000 0.331 79 Y C -0.061 175.746 175.900 -0.155 0.000 1.208 79 Y CA 0.117 58.106 58.100 -0.185 0.000 1.521 79 Y CB 0.359 38.563 38.460 -0.427 0.000 1.233 79 Y HN -0.065 nan 8.280 nan 0.000 0.539 80 V N 10.354 129.877 119.914 -0.652 0.000 2.288 80 V HA 0.234 4.354 4.120 0.001 0.000 0.266 80 V C -1.876 173.781 176.094 -0.729 0.000 1.048 80 V CA -1.835 60.176 62.300 -0.482 0.000 0.842 80 V CB 0.457 32.112 31.823 -0.280 0.000 1.064 80 V HN 0.737 nan 8.190 nan 0.000 0.472 81 P HA 0.041 nan 4.420 nan 0.000 0.269 81 P C -0.054 177.137 177.300 -0.181 0.000 1.217 81 P CA 0.112 63.028 63.100 -0.306 0.000 0.783 81 P CB 0.447 32.152 31.700 0.009 0.000 0.898 82 S N 1.186 116.838 115.700 -0.080 0.000 2.448 82 S HA 0.133 4.603 4.470 0.001 0.000 0.279 82 S C 0.807 175.403 174.600 -0.006 0.000 1.195 82 S CA -0.442 57.734 58.200 -0.041 0.000 1.051 82 S CB -0.356 62.844 63.200 -0.000 0.000 0.948 82 S HN 0.230 nan 8.310 nan 0.000 0.493 83 R N 2.753 123.244 120.500 -0.014 0.000 2.335 83 R HA 0.125 4.465 4.340 0.001 0.000 0.223 83 R C 0.459 176.761 176.300 0.004 0.000 0.940 83 R CA -0.002 56.099 56.100 0.001 0.000 1.086 83 R CB 0.102 30.401 30.300 -0.002 0.000 1.073 83 R HN 0.686 nan 8.270 nan 0.000 0.504 84 E N 0.325 120.528 120.200 0.005 0.000 2.324 84 E HA 0.047 4.398 4.350 0.001 0.000 0.271 84 E C 0.552 177.155 176.600 0.005 0.000 1.028 84 E CA 0.656 57.059 56.400 0.005 0.000 0.890 84 E CB 0.509 30.213 29.700 0.007 0.000 1.004 84 E HN 0.412 nan 8.360 nan 0.000 0.431 85 G N 4.098 112.894 108.800 -0.007 0.000 2.194 85 G HA2 -0.309 3.652 3.960 0.001 0.000 0.236 85 G HA3 -0.309 3.652 3.960 0.001 0.000 0.236 85 G C 0.850 175.726 174.900 -0.041 0.000 0.987 85 G CA 0.465 45.554 45.100 -0.019 0.000 0.635 85 G HN 0.578 nan 8.290 nan 0.000 0.520 86 M N 0.317 119.900 119.600 -0.028 0.000 2.081 86 M HA 0.047 4.528 4.480 0.001 0.000 0.261 86 M C 1.971 178.232 176.300 -0.064 0.000 1.075 86 M CA 1.964 57.244 55.300 -0.035 0.000 1.133 86 M CB -0.449 32.151 32.600 -0.001 0.000 1.330 86 M HN 0.077 nan 8.290 nan 0.000 0.414 87 D N 0.370 120.750 120.400 -0.033 0.000 2.357 87 D HA -0.103 4.538 4.640 0.001 0.000 0.216 87 D C 1.242 177.461 176.300 -0.135 0.000 0.973 87 D CA 1.248 55.239 54.000 -0.015 0.000 0.912 87 D CB 0.109 40.924 40.800 0.025 0.000 0.900 87 D HN 0.373 nan 8.370 nan 0.000 0.501 88 A N -0.187 122.488 122.820 -0.242 0.000 2.431 88 A HA 0.183 4.503 4.320 0.001 0.000 0.239 88 A C 1.912 179.123 177.584 -0.623 0.000 1.230 88 A CA -0.346 51.410 52.037 -0.469 0.000 0.928 88 A CB 0.110 19.000 19.000 -0.183 0.000 1.006 88 A HN 0.111 nan 8.150 nan 0.000 0.520 89 L N -0.925 120.054 121.223 -0.406 0.000 1.994 89 L HA -0.104 4.236 4.340 0.001 0.000 0.208 89 L C 0.133 176.797 176.870 -0.344 0.000 1.071 89 L CA 1.267 55.945 54.840 -0.270 0.000 0.745 89 L CB -0.307 41.656 42.059 -0.160 0.000 0.892 89 L HN 0.668 nan 8.230 nan 0.000 0.431 90 H N -0.418 118.420 119.070 -0.386 0.000 2.929 90 H HA -0.067 4.489 4.556 0.001 0.000 0.341 90 H C -0.531 173.903 175.328 -1.489 0.000 1.258 90 H CA 0.669 56.103 56.048 -1.024 0.000 1.185 90 H CB -2.097 27.446 29.762 -0.365 0.000 1.553 90 H HN 0.253 nan 8.280 nan 0.000 0.438 91 I N 0.857 120.745 120.570 -1.137 0.000 2.722 91 I HA 0.420 4.591 4.170 0.001 0.000 0.295 91 I C -0.260 175.717 176.117 -0.234 0.000 1.161 91 I CA -0.434 60.483 61.300 -0.640 0.000 1.032 91 I CB 2.193 40.087 38.000 -0.177 0.000 1.244 91 I HN 0.386 nan 8.210 nan 0.000 0.421 92 S N 3.298 119.014 115.700 0.027 0.000 2.556 92 S HA 0.947 5.417 4.470 0.001 0.000 0.271 92 S C -0.758 173.893 174.600 0.084 0.000 1.135 92 S CA -0.746 57.589 58.200 0.224 0.000 0.858 92 S CB 2.238 65.841 63.200 0.671 0.000 1.114 92 S HN 0.905 nan 8.310 nan 0.000 0.468 93 G N -0.050 108.753 108.800 0.005 0.000 2.690 93 G HA2 0.821 4.782 3.960 0.001 0.000 0.293 93 G HA3 0.821 4.782 3.960 0.001 0.000 0.293 93 G C -0.777 174.210 174.900 0.145 0.000 1.399 93 G CA -0.207 44.876 45.100 -0.029 0.000 0.890 93 G HN 1.781 nan 8.290 nan 0.000 0.485 94 S N -1.000 114.850 115.700 0.250 0.000 2.714 94 S HA 0.777 5.247 4.470 0.001 0.000 0.280 94 S C -0.156 174.636 174.600 0.320 0.000 1.200 94 S CA -0.213 58.229 58.200 0.403 0.000 0.900 94 S CB 0.904 64.544 63.200 0.733 0.000 1.235 94 S HN 0.924 nan 8.310 nan 0.000 0.512 95 S N 0.253 116.118 115.700 0.275 0.000 2.590 95 S HA 0.863 5.333 4.470 0.001 0.000 0.282 95 S C 0.593 175.119 174.600 -0.122 0.000 1.136 95 S CA -0.202 58.065 58.200 0.112 0.000 1.030 95 S CB 0.203 63.457 63.200 0.090 0.000 1.195 95 S HN 1.221 nan 8.310 nan 0.000 0.506 96 A N 0.380 123.047 122.820 -0.254 0.000 2.332 96 A HA 0.658 4.978 4.320 0.001 0.000 0.258 96 A C -0.617 176.710 177.584 -0.428 0.000 1.087 96 A CA -0.115 51.557 52.037 -0.607 0.000 0.802 96 A CB -0.471 18.331 19.000 -0.331 0.000 1.042 96 A HN 0.612 nan 8.150 nan 0.000 0.489 97 F N -1.721 118.229 119.950 -0.001 0.000 2.662 97 F HA 0.674 5.201 4.527 0.001 0.000 0.312 97 F C 0.180 176.078 175.800 0.164 0.000 1.113 97 F CA -0.757 57.276 58.000 0.055 0.000 0.951 97 F CB 0.675 39.689 39.000 0.023 0.000 1.344 97 F HN 0.644 nan 8.300 nan 0.000 0.462 98 T N -2.322 112.466 114.554 0.390 0.000 2.899 98 T HA 0.412 4.762 4.350 0.001 0.000 0.284 98 T C -2.258 172.556 174.700 0.190 0.000 1.004 98 T CA -1.807 60.473 62.100 0.300 0.000 1.043 98 T CB 1.496 70.451 68.868 0.144 0.000 1.013 98 T HN 0.409 nan 8.240 nan 0.000 0.518 99 P HA -0.076 nan 4.420 nan 0.000 0.217 99 P C 1.463 178.689 177.300 -0.123 0.000 1.148 99 P CA 1.446 64.444 63.100 -0.170 0.000 0.828 99 P CB -0.180 31.374 31.700 -0.244 0.000 0.783 100 A N -0.312 122.468 122.820 -0.067 0.000 1.840 100 A HA -0.221 4.099 4.320 0.001 0.000 0.214 100 A C 2.202 179.725 177.584 -0.103 0.000 1.198 100 A CA 1.351 53.341 52.037 -0.079 0.000 0.608 100 A CB -1.332 17.639 19.000 -0.048 0.000 0.839 100 A HN 0.147 nan 8.150 nan 0.000 0.443 101 Q N -0.459 119.305 119.800 -0.060 0.000 2.197 101 Q HA -0.146 4.194 4.340 0.001 0.000 0.207 101 Q C 2.024 177.882 176.000 -0.238 0.000 0.984 101 Q CA 1.297 57.047 55.803 -0.089 0.000 0.869 101 Q CB -0.360 28.398 28.738 0.034 0.000 0.906 101 Q HN 0.643 nan 8.270 nan 0.000 0.426 102 L N 0.599 121.631 121.223 -0.318 0.000 2.141 102 L HA -0.158 4.182 4.340 0.001 0.000 0.209 102 L C 2.230 178.865 176.870 -0.392 0.000 1.094 102 L CA 1.180 55.667 54.840 -0.588 0.000 0.763 102 L CB -0.115 41.577 42.059 -0.610 0.000 0.908 102 L HN 0.216 nan 8.230 nan 0.000 0.437 103 K N -0.186 120.054 120.400 -0.266 0.000 2.057 103 K HA -0.142 4.179 4.320 0.001 0.000 0.206 103 K C 1.757 178.225 176.600 -0.219 0.000 1.050 103 K CA 1.034 57.194 56.287 -0.213 0.000 0.935 103 K CB -0.103 32.301 32.500 -0.160 0.000 0.715 103 K HN 0.445 nan 8.250 nan 0.000 0.439 104 N N 0.758 119.323 118.700 -0.225 0.000 2.120 104 N HA -0.134 4.607 4.740 0.001 0.000 0.188 104 N C 1.959 177.282 175.510 -0.312 0.000 1.024 104 N CA 0.918 53.829 53.050 -0.232 0.000 0.852 104 N CB -0.220 38.139 38.487 -0.213 0.000 1.003 104 N HN -0.058 nan 8.380 nan 0.000 0.424 105 V N 1.984 121.655 119.914 -0.403 0.000 2.261 105 V HA -0.235 3.885 4.120 0.001 0.000 0.246 105 V C 2.550 178.430 176.094 -0.355 0.000 1.047 105 V CA 1.933 63.928 62.300 -0.508 0.000 1.015 105 V CB -0.982 30.492 31.823 -0.582 0.000 0.642 105 V HN 0.283 nan 8.190 nan 0.000 0.446 106 A N -0.015 122.618 122.820 -0.311 0.000 1.883 106 A HA -0.205 4.116 4.320 0.001 0.000 0.217 106 A C 2.434 179.889 177.584 -0.214 0.000 1.186 106 A CA 2.475 54.371 52.037 -0.235 0.000 0.624 106 A CB -0.956 17.927 19.000 -0.195 0.000 0.822 106 A HN 0.614 nan 8.150 nan 0.000 0.444 107 A N -0.628 122.071 122.820 -0.201 0.000 1.908 107 A HA -0.193 4.128 4.320 0.001 0.000 0.218 107 A C 2.136 179.615 177.584 -0.174 0.000 1.181 107 A CA 2.083 54.019 52.037 -0.168 0.000 0.627 107 A CB -0.448 18.463 19.000 -0.149 0.000 0.818 107 A HN 0.533 nan 8.150 nan 0.000 0.445 108 K N -0.665 119.615 120.400 -0.200 0.000 2.211 108 K HA 0.068 4.389 4.320 0.001 0.000 0.203 108 K C 1.583 178.071 176.600 -0.187 0.000 1.050 108 K CA 0.851 57.036 56.287 -0.170 0.000 0.945 108 K CB -0.189 32.192 32.500 -0.199 0.000 0.732 108 K HN 0.520 nan 8.250 nan 0.000 0.451 109 L N -0.270 120.794 121.223 -0.265 0.000 2.375 109 L HA 0.034 4.374 4.340 0.001 0.000 0.215 109 L C 2.300 178.908 176.870 -0.437 0.000 1.108 109 L CA 0.100 54.654 54.840 -0.477 0.000 0.830 109 L CB -0.144 41.562 42.059 -0.588 0.000 0.959 109 L HN 0.029 nan 8.230 nan 0.000 0.457 110 R N 0.884 121.221 120.500 -0.271 0.000 2.152 110 R HA -0.129 4.211 4.340 0.001 0.000 0.232 110 R C 1.768 177.966 176.300 -0.170 0.000 1.117 110 R CA 1.111 57.093 56.100 -0.197 0.000 0.981 110 R CB -0.106 30.108 30.300 -0.143 0.000 0.870 110 R HN 0.489 nan 8.270 nan 0.000 0.451 111 E N -0.144 119.957 120.200 -0.165 0.000 2.274 111 E HA -0.114 4.236 4.350 0.001 0.000 0.194 111 E C 1.460 177.990 176.600 -0.116 0.000 0.996 111 E CA 0.775 57.106 56.400 -0.115 0.000 0.840 111 E CB 0.167 29.813 29.700 -0.089 0.000 0.772 111 E HN 0.264 nan 8.360 nan 0.000 0.491 112 K N 0.166 120.446 120.400 -0.201 0.000 2.379 112 K HA 0.034 4.354 4.320 0.001 0.000 0.194 112 K C 0.471 176.996 176.600 -0.125 0.000 1.031 112 K CA 0.726 56.912 56.287 -0.168 0.000 1.037 112 K CB 0.791 33.102 32.500 -0.314 0.000 0.824 112 K HN 0.086 nan 8.250 nan 0.000 0.516 113 T N -4.627 109.825 114.554 -0.169 0.000 2.786 113 T HA 0.483 4.834 4.350 0.001 0.000 0.316 113 T C -0.235 174.416 174.700 -0.082 0.000 1.503 113 T CA -0.789 61.249 62.100 -0.105 0.000 1.019 113 T CB 1.782 70.591 68.868 -0.098 0.000 1.415 113 T HN -0.118 nan 8.240 nan 0.000 0.496 114 A N 0.169 122.961 122.820 -0.046 0.000 2.390 114 A HA 0.729 5.050 4.320 0.001 0.000 0.232 114 A C 1.167 178.744 177.584 -0.011 0.000 1.233 114 A CA 0.286 52.305 52.037 -0.030 0.000 0.907 114 A CB -0.448 18.541 19.000 -0.019 0.000 0.967 114 A HN 1.304 nan 8.150 nan 0.000 0.512 115 G N 1.117 109.916 108.800 -0.001 0.000 2.572 115 G HA2 0.476 4.437 3.960 0.001 0.000 0.261 115 G HA3 0.476 4.437 3.960 0.001 0.000 0.261 115 G C -2.484 172.464 174.900 0.080 0.000 1.197 115 G CA -1.322 43.803 45.100 0.040 0.000 0.870 115 G HN 0.149 nan 8.290 nan 0.000 0.548 116 P HA 0.138 nan 4.420 nan 0.000 0.268 116 P C -0.751 176.707 177.300 0.263 0.000 1.204 116 P CA -0.009 63.167 63.100 0.128 0.000 0.768 116 P CB 1.093 32.863 31.700 0.116 0.000 0.842 117 I N 4.133 124.803 120.570 0.167 0.000 2.336 117 I HA 0.260 4.431 4.170 0.001 0.000 0.292 117 I C 0.169 176.455 176.117 0.282 0.000 0.991 117 I CA -0.556 60.921 61.300 0.294 0.000 1.227 117 I CB 0.406 38.475 38.000 0.114 0.000 1.366 117 I HN 0.234 nan 8.210 nan 0.000 0.466 118 Y N 2.959 123.416 120.300 0.262 0.000 2.420 118 Y HA 0.432 4.983 4.550 0.001 0.000 0.334 118 Y C 0.002 176.071 175.900 0.281 0.000 1.094 118 Y CA -1.255 56.999 58.100 0.257 0.000 1.126 118 Y CB 1.183 39.812 38.460 0.280 0.000 1.217 118 Y HN 0.466 nan 8.280 nan 0.000 0.462 119 D N 1.556 122.220 120.400 0.440 0.000 2.427 119 D HA 0.357 4.997 4.640 0.001 0.000 0.226 119 D C -1.407 175.084 176.300 0.319 0.000 1.076 119 D CA -0.285 54.006 54.000 0.485 0.000 0.849 119 D CB 0.765 41.908 40.800 0.571 0.000 1.052 119 D HN 0.233 nan 8.370 nan 0.000 0.515 120 V N 4.439 124.474 119.914 0.201 0.000 2.304 120 V HA 0.163 4.284 4.120 0.001 0.000 0.262 120 V C 0.193 176.183 176.094 -0.173 0.000 1.061 120 V CA -0.840 61.459 62.300 -0.001 0.000 0.872 120 V CB 0.748 32.590 31.823 0.031 0.000 1.077 120 V HN 0.529 nan 8.190 nan 0.000 0.480 121 D N 4.728 124.966 120.400 -0.269 0.000 2.352 121 D HA 0.174 4.814 4.640 0.001 0.000 0.245 121 D C 0.721 176.764 176.300 -0.428 0.000 1.224 121 D CA -0.032 53.749 54.000 -0.365 0.000 0.879 121 D CB 1.025 41.907 40.800 0.136 0.000 1.057 121 D HN 0.468 nan 8.370 nan 0.000 0.491 122 L N 3.338 124.240 121.223 -0.534 0.000 2.629 122 L HA 0.202 4.542 4.340 0.001 0.000 0.230 122 L C 0.902 177.581 176.870 -0.320 0.000 1.151 122 L CA -0.051 54.498 54.840 -0.485 0.000 0.924 122 L CB -0.130 41.607 42.059 -0.537 0.000 1.137 122 L HN 0.089 nan 8.230 nan 0.000 0.457 123 R N 0.575 120.929 120.500 -0.243 0.000 2.221 123 R HA 0.079 4.419 4.340 0.001 0.000 0.327 123 R C 0.901 177.177 176.300 -0.041 0.000 1.033 123 R CA -0.120 55.882 56.100 -0.164 0.000 0.887 123 R CB 1.222 31.330 30.300 -0.320 0.000 1.057 123 R HN 0.135 nan 8.270 nan 0.000 0.455 124 Q N 2.772 122.544 119.800 -0.048 0.000 2.187 124 Q HA -0.081 4.259 4.340 0.001 0.000 0.199 124 Q C 0.085 176.120 176.000 0.057 0.000 0.957 124 Q CA 0.763 56.559 55.803 -0.012 0.000 0.857 124 Q CB 0.383 29.094 28.738 -0.044 0.000 0.929 124 Q HN 0.571 nan 8.270 nan 0.000 0.453 125 E N 1.366 121.609 120.200 0.073 0.000 2.413 125 E HA 0.030 4.380 4.350 0.001 0.000 0.263 125 E C -0.819 175.942 176.600 0.268 0.000 1.015 125 E CA 0.118 56.598 56.400 0.133 0.000 0.916 125 E CB 0.725 30.491 29.700 0.109 0.000 0.947 125 E HN 0.035 nan 8.360 nan 0.000 0.440 126 S N 3.779 119.618 115.700 0.233 0.000 2.516 126 S HA 0.157 4.628 4.470 0.001 0.000 0.282 126 S C 0.162 174.967 174.600 0.343 0.000 1.286 126 S CA -0.364 57.971 58.200 0.226 0.000 1.066 126 S CB -0.126 63.161 63.200 0.146 0.000 0.884 126 S HN 0.665 nan 8.310 nan 0.000 0.491 127 H N 0.057 119.209 119.070 0.136 0.000 2.990 127 H HA 0.854 5.410 4.556 0.001 0.000 0.343 127 H C 0.011 175.351 175.328 0.020 0.000 1.270 127 H CA -0.840 55.276 56.048 0.112 0.000 1.118 127 H CB 1.192 30.970 29.762 0.028 0.000 1.861 127 H HN 0.736 nan 8.280 nan 0.000 0.544 128 G N -0.398 108.313 108.800 -0.149 0.000 2.474 128 G HA2 0.366 4.326 3.960 0.001 0.000 0.234 128 G HA3 0.366 4.326 3.960 0.001 0.000 0.234 128 G C -2.264 172.280 174.900 -0.593 0.000 1.204 128 G CA -0.783 44.154 45.100 -0.272 0.000 0.939 128 G HN 0.470 nan 8.290 nan 0.000 0.491 129 Y N -0.501 119.740 120.300 -0.098 0.000 2.354 129 Y HA 0.650 5.200 4.550 0.001 0.000 0.330 129 Y C -0.695 175.104 175.900 -0.169 0.000 1.011 129 Y CA -0.656 57.382 58.100 -0.104 0.000 1.099 129 Y CB 2.237 40.661 38.460 -0.060 0.000 1.179 129 Y HN 0.318 nan 8.280 nan 0.000 0.442 130 L N 4.650 125.801 121.223 -0.120 0.000 2.265 130 L HA 0.380 4.721 4.340 0.001 0.000 0.289 130 L C -0.114 176.706 176.870 -0.084 0.000 1.033 130 L CA -0.584 54.146 54.840 -0.183 0.000 0.814 130 L CB 0.710 42.566 42.059 -0.337 0.000 1.203 130 L HN 0.639 nan 8.230 nan 0.000 0.423 131 D N 3.869 124.230 120.400 -0.066 0.000 2.692 131 D HA -0.217 4.423 4.640 0.001 0.000 0.233 131 D C 1.291 177.589 176.300 -0.003 0.000 1.172 131 D CA 1.344 55.321 54.000 -0.038 0.000 0.636 131 D CB -0.875 39.900 40.800 -0.043 0.000 1.028 131 D HN 1.061 nan 8.370 nan 0.000 0.419 132 G N -0.879 107.943 108.800 0.037 0.000 2.189 132 G HA2 -0.344 3.616 3.960 0.001 0.000 0.267 132 G HA3 -0.344 3.616 3.960 0.001 0.000 0.267 132 G C 0.426 175.426 174.900 0.167 0.000 0.975 132 G CA 0.339 45.486 45.100 0.079 0.000 0.644 132 G HN 0.572 nan 8.290 nan 0.000 0.537 133 I N 2.970 123.604 120.570 0.107 0.000 2.315 133 I HA 0.272 4.442 4.170 0.001 0.000 0.291 133 I C -1.774 174.341 176.117 -0.003 0.000 1.006 133 I CA -2.379 58.957 61.300 0.060 0.000 1.265 133 I CB 1.536 39.522 38.000 -0.023 0.000 1.387 133 I HN -0.102 nan 8.210 nan 0.000 0.475 134 P HA 0.081 nan 4.420 nan 0.000 0.269 134 P C -0.600 176.565 177.300 -0.224 0.000 1.252 134 P CA 0.147 63.044 63.100 -0.338 0.000 0.780 134 P CB 0.802 32.418 31.700 -0.140 0.000 0.829 135 V N 1.104 120.875 119.914 -0.238 0.000 3.141 135 V HA 0.943 5.063 4.120 0.001 0.000 0.312 135 V C -0.493 175.705 176.094 0.172 0.000 1.157 135 V CA -1.161 61.127 62.300 -0.019 0.000 1.041 135 V CB 2.003 33.805 31.823 -0.035 0.000 1.071 135 V HN 0.649 nan 8.190 nan 0.000 0.441 136 S N 0.013 115.937 115.700 0.373 0.000 2.537 136 S HA 0.426 4.896 4.470 0.001 0.000 0.270 136 S C -1.161 173.701 174.600 0.436 0.000 1.142 136 S CA -0.554 57.903 58.200 0.428 0.000 0.870 136 S CB 1.653 64.992 63.200 0.232 0.000 1.112 136 S HN 1.307 nan 8.310 nan 0.000 0.466 137 W N 4.193 125.493 121.300 0.001 0.000 2.510 137 W HA 0.250 4.911 4.660 0.001 0.000 0.388 137 W C -1.087 175.314 176.519 -0.197 0.000 1.092 137 W CA -0.471 56.661 57.345 -0.355 0.000 1.562 137 W CB 0.086 29.275 29.460 -0.452 0.000 1.603 137 W HN 0.802 nan 8.180 nan 0.000 0.396 138 Y N 5.205 125.169 120.300 -0.559 0.000 2.359 138 Y HA 0.440 4.991 4.550 0.001 0.000 0.334 138 Y C 0.339 175.734 175.900 -0.842 0.000 1.058 138 Y CA 0.347 58.107 58.100 -0.567 0.000 1.244 138 Y CB 0.686 38.851 38.460 -0.492 0.000 1.187 138 Y HN 0.329 nan 8.280 nan 0.000 0.510 139 G N 4.730 112.828 108.800 -1.169 0.000 2.511 139 G HA2 0.311 4.272 3.960 0.001 0.000 0.318 139 G HA3 0.311 4.272 3.960 0.001 0.000 0.318 139 G C -1.229 173.112 174.900 -0.931 0.000 1.210 139 G CA -0.981 43.661 45.100 -0.763 0.000 0.969 139 G HN 0.670 nan 8.290 nan 0.000 0.484 140 E N 0.153 120.217 120.200 -0.228 0.000 2.502 140 E HA 0.020 4.370 4.350 0.001 0.000 0.261 140 E C 0.333 176.765 176.600 -0.280 0.000 0.974 140 E CA 0.508 56.830 56.400 -0.129 0.000 0.936 140 E CB 0.562 30.299 29.700 0.062 0.000 0.926 140 E HN 0.589 nan 8.360 nan 0.000 0.459 141 R N 1.839 122.152 120.500 -0.310 0.000 3.977 141 R HA -0.255 4.086 4.340 0.001 0.000 0.428 141 R C -0.004 176.095 176.300 -0.334 0.000 1.079 141 R CA 0.908 56.638 56.100 -0.618 0.000 1.269 141 R CB -1.375 27.925 30.300 -1.666 0.000 1.856 141 R HN 0.864 nan 8.270 nan 0.000 0.551 142 D N -2.149 118.073 120.400 -0.297 0.000 2.870 142 D HA -0.180 4.460 4.640 0.001 0.000 0.228 142 D C -0.465 175.908 176.300 0.121 0.000 1.147 142 D CA 1.472 55.433 54.000 -0.065 0.000 0.757 142 D CB -0.799 40.187 40.800 0.309 0.000 1.091 142 D HN 0.509 nan 8.370 nan 0.000 0.429 143 W N 0.118 121.276 121.300 -0.238 0.000 3.086 143 W HA 0.706 5.367 4.660 0.001 0.000 0.436 143 W C 1.786 178.231 176.519 -0.125 0.000 0.939 143 W CA -0.080 57.133 57.345 -0.220 0.000 2.108 143 W CB -0.845 28.334 29.460 -0.468 0.000 1.093 143 W HN 0.279 nan 8.180 nan 0.000 0.783 144 A N 0.622 123.477 122.820 0.058 0.000 2.076 144 A HA -0.196 4.124 4.320 0.001 0.000 0.220 144 A C 1.642 179.275 177.584 0.080 0.000 1.160 144 A CA 1.616 53.675 52.037 0.037 0.000 0.653 144 A CB -0.113 18.861 19.000 -0.043 0.000 0.801 144 A HN 0.137 nan 8.150 nan 0.000 0.455 145 N N -0.866 117.869 118.700 0.058 0.000 2.235 145 N HA 0.189 4.930 4.740 0.001 0.000 0.231 145 N C -0.309 175.187 175.510 -0.024 0.000 1.177 145 N CA -0.375 52.695 53.050 0.033 0.000 0.874 145 N CB 0.108 38.616 38.487 0.035 0.000 1.097 145 N HN 0.383 nan 8.380 nan 0.000 0.518 146 L N 0.333 121.521 121.223 -0.059 0.000 2.559 146 L HA 0.197 4.537 4.340 0.001 0.000 0.282 146 L C 1.476 178.281 176.870 -0.108 0.000 1.232 146 L CA 1.430 56.157 54.840 -0.189 0.000 0.885 146 L CB 0.047 41.931 42.059 -0.292 0.000 1.131 146 L HN 0.473 nan 8.230 nan 0.000 0.498 147 G N 2.789 111.513 108.800 -0.126 0.000 2.417 147 G HA2 -0.314 3.646 3.960 0.001 0.000 0.233 147 G HA3 -0.314 3.646 3.960 0.001 0.000 0.233 147 G C 0.601 175.482 174.900 -0.031 0.000 1.103 147 G CA 0.351 45.412 45.100 -0.065 0.000 0.647 147 G HN 0.669 nan 8.290 nan 0.000 0.512 148 K N 2.000 122.387 120.400 -0.022 0.000 2.469 148 K HA 0.387 4.707 4.320 0.001 0.000 0.274 148 K C 1.222 177.820 176.600 -0.003 0.000 0.983 148 K CA 0.557 56.842 56.287 -0.003 0.000 0.974 148 K CB 0.584 33.086 32.500 0.003 0.000 0.913 148 K HN 0.658 nan 8.250 nan 0.000 0.493 149 S N 0.918 116.628 115.700 0.017 0.000 2.614 149 S HA -0.040 4.430 4.470 0.001 0.000 0.265 149 S C 1.200 175.814 174.600 0.023 0.000 1.303 149 S CA -0.490 57.728 58.200 0.029 0.000 1.000 149 S CB 1.509 64.743 63.200 0.057 0.000 0.935 149 S HN 0.762 nan 8.310 nan 0.000 0.551 150 Q N -0.010 119.805 119.800 0.024 0.000 2.096 150 Q HA -0.248 4.093 4.340 0.001 0.000 0.204 150 Q C 1.971 177.977 176.000 0.009 0.000 0.982 150 Q CA 2.084 57.887 55.803 0.001 0.000 0.850 150 Q CB -0.416 28.314 28.738 -0.012 0.000 0.901 150 Q HN 0.993 nan 8.270 nan 0.000 0.422 151 H N 0.217 119.285 119.070 -0.003 0.000 2.352 151 H HA -0.102 4.455 4.556 0.001 0.000 0.299 151 H C 1.723 177.054 175.328 0.006 0.000 1.097 151 H CA 2.135 58.185 56.048 0.003 0.000 1.311 151 H CB 0.148 29.915 29.762 0.009 0.000 1.377 151 H HN 0.355 nan 8.280 nan 0.000 0.504 152 E N -0.288 119.922 120.200 0.016 0.000 2.058 152 E HA -0.209 4.141 4.350 0.001 0.000 0.194 152 E C 2.387 178.951 176.600 -0.061 0.000 0.997 152 E CA 0.932 57.324 56.400 -0.014 0.000 0.801 152 E CB -0.219 29.501 29.700 0.033 0.000 0.746 152 E HN 0.609 nan 8.360 nan 0.000 0.450 153 A N 1.032 123.826 122.820 -0.043 0.000 1.873 153 A HA -0.209 4.112 4.320 0.001 0.000 0.218 153 A C 2.172 179.723 177.584 -0.055 0.000 1.193 153 A CA 1.405 53.424 52.037 -0.030 0.000 0.629 153 A CB -0.797 18.192 19.000 -0.018 0.000 0.826 153 A HN 0.185 nan 8.150 nan 0.000 0.447 154 L N -0.948 120.209 121.223 -0.110 0.000 2.275 154 L HA -0.119 4.222 4.340 0.001 0.000 0.215 154 L C 2.973 179.751 176.870 -0.153 0.000 1.119 154 L CA 0.682 55.449 54.840 -0.123 0.000 0.790 154 L CB -0.568 41.405 42.059 -0.143 0.000 0.919 154 L HN 0.450 nan 8.230 nan 0.000 0.443 155 A N 0.042 122.729 122.820 -0.221 0.000 1.873 155 A HA -0.260 4.060 4.320 0.001 0.000 0.215 155 A C 2.176 179.736 177.584 -0.040 0.000 1.186 155 A CA 1.889 53.828 52.037 -0.163 0.000 0.616 155 A CB -0.567 18.338 19.000 -0.158 0.000 0.823 155 A HN 0.445 nan 8.150 nan 0.000 0.442 156 D N -0.424 119.962 120.400 -0.024 0.000 2.097 156 D HA -0.221 4.420 4.640 0.001 0.000 0.195 156 D C 1.890 178.197 176.300 0.012 0.000 0.989 156 D CA 1.680 55.691 54.000 0.017 0.000 0.827 156 D CB -0.198 40.610 40.800 0.015 0.000 0.966 156 D HN 0.657 nan 8.370 nan 0.000 0.456 157 E N 0.179 120.380 120.200 0.002 0.000 2.031 157 E HA -0.201 4.150 4.350 0.001 0.000 0.193 157 E C 2.445 179.055 176.600 0.016 0.000 0.994 157 E CA 0.760 57.167 56.400 0.010 0.000 0.800 157 E CB 0.069 29.759 29.700 -0.017 0.000 0.752 157 E HN 0.190 nan 8.360 nan 0.000 0.447 158 R N -0.418 120.085 120.500 0.005 0.000 2.080 158 R HA -0.192 4.148 4.340 0.001 0.000 0.236 158 R C 2.664 179.019 176.300 0.093 0.000 1.137 158 R CA 1.826 57.940 56.100 0.022 0.000 0.943 158 R CB -0.771 29.525 30.300 -0.007 0.000 0.846 158 R HN 0.479 nan 8.270 nan 0.000 0.431 159 H N 0.969 120.034 119.070 -0.008 0.000 2.270 159 H HA -0.087 4.469 4.556 0.001 0.000 0.299 159 H C 2.210 177.554 175.328 0.027 0.000 1.077 159 H CA 1.595 57.655 56.048 0.020 0.000 1.294 159 H CB 0.201 29.954 29.762 -0.015 0.000 1.371 159 H HN 0.103 nan 8.280 nan 0.000 0.491 160 R N -0.051 120.342 120.500 -0.178 0.000 2.136 160 R HA -0.197 4.144 4.340 0.001 0.000 0.242 160 R C 2.525 178.820 176.300 -0.008 0.000 1.131 160 R CA 1.556 57.502 56.100 -0.258 0.000 0.937 160 R CB -0.704 29.408 30.300 -0.313 0.000 0.863 160 R HN 0.229 nan 8.270 nan 0.000 0.435 161 L N -0.125 121.151 121.223 0.088 0.000 1.933 161 L HA -0.237 4.104 4.340 0.001 0.000 0.220 161 L C 2.518 179.361 176.870 -0.045 0.000 1.078 161 L CA 2.267 57.111 54.840 0.006 0.000 0.773 161 L CB -1.441 40.614 42.059 -0.008 0.000 0.890 161 L HN 0.280 nan 8.230 nan 0.000 0.434 162 H N -0.387 118.634 119.070 -0.080 0.000 2.330 162 H HA -0.274 4.282 4.556 0.001 0.000 0.290 162 H C 1.948 177.219 175.328 -0.095 0.000 1.111 162 H CA 2.166 58.170 56.048 -0.073 0.000 1.226 162 H CB -0.237 29.516 29.762 -0.015 0.000 1.355 162 H HN 0.373 nan 8.280 nan 0.000 0.485 163 A N 0.236 122.938 122.820 -0.197 0.000 2.125 163 A HA 0.009 4.330 4.320 0.001 0.000 0.219 163 A C 2.509 179.976 177.584 -0.194 0.000 1.156 163 A CA 1.429 53.316 52.037 -0.249 0.000 0.671 163 A CB -1.052 17.744 19.000 -0.341 0.000 0.794 163 A HN 0.670 nan 8.150 nan 0.000 0.459 164 A N -1.023 121.695 122.820 -0.171 0.000 2.119 164 A HA 0.290 4.610 4.320 0.001 0.000 0.216 164 A C 0.945 178.412 177.584 -0.196 0.000 1.152 164 A CA 0.134 52.084 52.037 -0.145 0.000 0.708 164 A CB -0.420 18.443 19.000 -0.228 0.000 0.805 164 A HN 0.514 nan 8.150 nan 0.000 0.460 165 L N 0.811 121.864 121.223 -0.284 0.000 2.513 165 L HA 0.100 4.440 4.340 0.001 0.000 0.272 165 L C 0.454 177.141 176.870 -0.304 0.000 1.187 165 L CA 1.040 55.645 54.840 -0.392 0.000 0.895 165 L CB -0.760 40.985 42.059 -0.523 0.000 1.147 165 L HN 0.561 nan 8.230 nan 0.000 0.483 166 H N 2.157 121.176 119.070 -0.085 0.000 3.109 166 H HA -0.149 4.407 4.556 0.001 0.000 0.245 166 H C -0.224 175.079 175.328 -0.041 0.000 1.187 166 H CA 1.035 57.049 56.048 -0.056 0.000 1.136 166 H CB -1.319 28.411 29.762 -0.053 0.000 1.243 166 H HN 0.642 nan 8.280 nan 0.000 0.328 167 K N 0.462 120.885 120.400 0.040 0.000 2.295 167 K HA 0.510 4.831 4.320 0.001 0.000 0.239 167 K C 0.238 176.862 176.600 0.040 0.000 0.991 167 K CA -0.715 55.596 56.287 0.039 0.000 0.845 167 K CB 1.638 34.154 32.500 0.026 0.000 1.197 167 K HN -0.117 nan 8.250 nan 0.000 0.441 168 T N 1.830 116.421 114.554 0.061 0.000 2.749 168 T HA 0.268 4.618 4.350 0.001 0.000 0.295 168 T C -0.063 174.707 174.700 0.116 0.000 0.936 168 T CA -0.636 61.509 62.100 0.075 0.000 1.060 168 T CB 0.305 69.219 68.868 0.076 0.000 0.904 168 T HN 0.407 nan 8.240 nan 0.000 0.500 169 V N 1.799 121.785 119.914 0.120 0.000 2.960 169 V HA 0.696 4.816 4.120 0.001 0.000 0.315 169 V C -1.308 174.948 176.094 0.271 0.000 1.087 169 V CA -1.319 61.103 62.300 0.204 0.000 0.982 169 V CB 1.792 33.660 31.823 0.074 0.000 1.039 169 V HN 0.696 nan 8.190 nan 0.000 0.437 170 Y N 5.960 126.408 120.300 0.247 0.000 2.464 170 Y HA 0.690 5.240 4.550 0.001 0.000 0.326 170 Y C -0.463 175.593 175.900 0.261 0.000 0.969 170 Y CA -1.863 56.360 58.100 0.206 0.000 1.270 170 Y CB 1.014 39.588 38.460 0.190 0.000 1.103 170 Y HN 0.884 nan 8.280 nan 0.000 0.491 171 I N 4.628 125.089 120.570 -0.182 0.000 2.488 171 I HA 0.917 5.088 4.170 0.001 0.000 0.299 171 I C -1.311 174.523 176.117 -0.472 0.000 0.984 171 I CA -0.353 60.817 61.300 -0.218 0.000 1.250 171 I CB 1.117 39.065 38.000 -0.087 0.000 1.389 171 I HN 0.726 nan 8.210 nan 0.000 0.488 172 A N 7.798 130.382 122.820 -0.394 0.000 2.604 172 A HA 0.834 5.155 4.320 0.001 0.000 0.295 172 A C -3.051 174.436 177.584 -0.162 0.000 1.067 172 A CA -0.990 50.863 52.037 -0.307 0.000 0.683 172 A CB 1.732 20.462 19.000 -0.451 0.000 1.281 172 A HN 0.625 nan 8.150 nan 0.000 0.407 173 P HA 0.533 nan 4.420 nan 0.000 0.284 173 P C -0.849 176.404 177.300 -0.079 0.000 1.258 173 P CA -0.356 62.694 63.100 -0.083 0.000 0.824 173 P CB 0.915 32.588 31.700 -0.045 0.000 1.038 174 L N 1.415 122.567 121.223 -0.117 0.000 2.305 174 L HA 0.442 4.782 4.340 0.001 0.000 0.281 174 L C 1.564 178.410 176.870 -0.039 0.000 1.085 174 L CA 0.027 54.807 54.840 -0.099 0.000 0.813 174 L CB 0.684 42.618 42.059 -0.208 0.000 1.157 174 L HN 0.559 nan 8.230 nan 0.000 0.436 175 G N 2.007 110.810 108.800 0.005 0.000 3.198 175 G HA2 0.180 4.141 3.960 0.001 0.000 0.203 175 G HA3 0.180 4.141 3.960 0.001 0.000 0.203 175 G C -0.534 174.362 174.900 -0.007 0.000 1.950 175 G CA -0.186 44.918 45.100 0.007 0.000 0.798 175 G HN 0.389 nan 8.290 nan 0.000 0.720 176 K N 0.073 120.465 120.400 -0.014 0.000 2.174 176 K HA 0.401 4.722 4.320 0.001 0.000 0.275 176 K C -0.028 176.535 176.600 -0.062 0.000 1.015 176 K CA -0.334 55.870 56.287 -0.139 0.000 0.933 176 K CB 0.127 32.477 32.500 -0.251 0.000 1.025 176 K HN 0.574 nan 8.250 nan 0.000 0.463 177 H N 1.942 121.036 119.070 0.039 0.000 2.969 177 H HA -0.136 4.420 4.556 0.001 0.000 0.269 177 H C -0.528 174.843 175.328 0.072 0.000 1.230 177 H CA 0.831 56.908 56.048 0.048 0.000 1.123 177 H CB -1.291 28.492 29.762 0.035 0.000 1.289 177 H HN 0.686 nan 8.280 nan 0.000 0.364 178 K N -0.813 119.664 120.400 0.129 0.000 3.071 178 K HA -0.150 4.170 4.320 0.001 0.000 0.262 178 K C -0.142 176.566 176.600 0.180 0.000 0.977 178 K CA 0.893 57.250 56.287 0.116 0.000 0.721 178 K CB -1.026 31.575 32.500 0.169 0.000 1.293 178 K HN 0.512 nan 8.250 nan 0.000 0.475 179 L N -0.682 120.643 121.223 0.170 0.000 2.354 179 L HA 0.521 4.861 4.340 0.001 0.000 0.264 179 L C -2.070 174.897 176.870 0.161 0.000 1.008 179 L CA -2.784 52.189 54.840 0.221 0.000 0.819 179 L CB 1.983 44.158 42.059 0.194 0.000 1.339 179 L HN -0.201 nan 8.230 nan 0.000 0.420 180 P HA -0.025 nan 4.420 nan 0.000 0.267 180 P C -1.146 176.255 177.300 0.167 0.000 1.195 180 P CA 0.288 63.494 63.100 0.178 0.000 0.773 180 P CB 0.398 32.293 31.700 0.325 0.000 0.837 181 E N 1.175 121.461 120.200 0.143 0.000 2.367 181 E HA 0.417 4.767 4.350 0.001 0.000 0.292 181 E C 0.217 176.891 176.600 0.122 0.000 0.900 181 E CA -0.062 56.411 56.400 0.122 0.000 0.807 181 E CB 0.392 30.137 29.700 0.076 0.000 1.337 181 E HN 0.641 nan 8.360 nan 0.000 0.394 182 G N 3.035 111.927 108.800 0.153 0.000 2.536 182 G HA2 -0.000 3.960 3.960 0.001 0.000 0.277 182 G HA3 -0.000 3.960 3.960 0.001 0.000 0.277 182 G C 0.708 175.740 174.900 0.221 0.000 1.155 182 G CA 0.101 45.288 45.100 0.146 0.000 0.960 182 G HN 1.734 nan 8.290 nan 0.000 0.544 183 G N -0.568 108.311 108.800 0.132 0.000 2.615 183 G HA2 0.474 4.434 3.960 0.001 0.000 0.218 183 G HA3 0.474 4.434 3.960 0.001 0.000 0.218 183 G C -0.219 174.764 174.900 0.138 0.000 1.339 183 G CA 1.193 46.352 45.100 0.099 0.000 0.884 183 G HN 2.549 nan 8.290 nan 0.000 0.559 184 E N -2.624 117.656 120.200 0.132 0.000 2.433 184 E HA 0.699 5.049 4.350 0.001 0.000 0.278 184 E C -1.381 175.337 176.600 0.196 0.000 0.976 184 E CA -0.793 55.689 56.400 0.137 0.000 0.793 184 E CB 2.403 32.143 29.700 0.067 0.000 1.311 184 E HN 1.753 nan 8.360 nan 0.000 0.460 185 V N 1.306 121.317 119.914 0.162 0.000 2.569 185 V HA 0.787 4.907 4.120 0.001 0.000 0.301 185 V C -1.764 174.387 176.094 0.094 0.000 1.044 185 V CA -0.257 62.144 62.300 0.169 0.000 0.874 185 V CB 1.250 33.180 31.823 0.178 0.000 1.002 185 V HN 0.845 nan 8.190 nan 0.000 0.424 186 R N 4.544 125.088 120.500 0.073 0.000 2.752 186 R HA 0.674 5.014 4.340 0.001 0.000 0.271 186 R C -1.165 175.152 176.300 0.030 0.000 1.026 186 R CA -1.008 55.116 56.100 0.041 0.000 0.901 186 R CB 1.235 31.547 30.300 0.020 0.000 1.243 186 R HN 0.581 nan 8.270 nan 0.000 0.463 187 R N 0.863 121.377 120.500 0.024 0.000 2.207 187 R HA 0.340 4.680 4.340 0.001 0.000 0.334 187 R C -0.555 175.746 176.300 0.003 0.000 1.013 187 R CA -0.812 55.302 56.100 0.023 0.000 0.858 187 R CB 1.508 31.833 30.300 0.041 0.000 1.094 187 R HN 0.317 nan 8.270 nan 0.000 0.457 188 V N 4.371 124.262 119.914 -0.038 0.000 2.540 188 V HA -0.076 4.044 4.120 0.001 0.000 0.297 188 V C 0.998 177.046 176.094 -0.077 0.000 1.024 188 V CA 0.459 62.708 62.300 -0.086 0.000 1.105 188 V CB 1.065 32.789 31.823 -0.164 0.000 0.938 188 V HN 0.740 nan 8.190 nan 0.000 0.482 189 Q N 2.847 122.614 119.800 -0.056 0.000 2.392 189 Q HA 0.241 4.582 4.340 0.001 0.000 0.219 189 Q C 0.594 176.538 176.000 -0.093 0.000 0.895 189 Q CA 0.535 56.322 55.803 -0.027 0.000 0.929 189 Q CB 0.603 29.354 28.738 0.021 0.000 1.077 189 Q HN 0.734 nan 8.270 nan 0.000 0.532 190 K N 0.151 120.489 120.400 -0.104 0.000 2.468 190 K HA 0.525 4.846 4.320 0.001 0.000 0.252 190 K C -1.533 175.000 176.600 -0.111 0.000 0.932 190 K CA -0.407 55.821 56.287 -0.099 0.000 0.794 190 K CB 2.208 34.673 32.500 -0.058 0.000 1.241 190 K HN -0.232 nan 8.250 nan 0.000 0.428 191 V N 3.699 123.549 119.914 -0.107 0.000 2.604 191 V HA 0.464 4.584 4.120 0.001 0.000 0.305 191 V C -0.927 175.142 176.094 -0.041 0.000 1.043 191 V CA -0.701 61.541 62.300 -0.096 0.000 0.888 191 V CB 1.889 33.637 31.823 -0.124 0.000 0.995 191 V HN 0.813 nan 8.190 nan 0.000 0.429 192 Q N 1.088 120.890 119.800 0.002 0.000 2.379 192 Q HA 0.506 4.847 4.340 0.001 0.000 0.278 192 Q C -0.765 175.289 176.000 0.090 0.000 1.068 192 Q CA -0.609 55.215 55.803 0.035 0.000 0.816 192 Q CB 2.746 31.497 28.738 0.023 0.000 1.387 192 Q HN 0.762 nan 8.270 nan 0.000 0.413 193 T N -0.781 113.787 114.554 0.023 0.000 2.902 193 T HA 0.111 4.462 4.350 0.001 0.000 0.280 193 T C 0.855 175.570 174.700 0.025 0.000 0.992 193 T CA -0.138 61.952 62.100 -0.018 0.000 1.015 193 T CB 1.227 70.039 68.868 -0.094 0.000 1.044 193 T HN 0.745 nan 8.240 nan 0.000 0.520 194 E N 0.602 120.791 120.200 -0.018 0.000 2.150 194 E HA -0.153 4.197 4.350 0.001 0.000 0.193 194 E C 1.972 178.344 176.600 -0.380 0.000 0.985 194 E CA 1.011 57.458 56.400 0.079 0.000 0.814 194 E CB -0.013 29.854 29.700 0.278 0.000 0.752 194 E HN 0.755 nan 8.360 nan 0.000 0.466 195 Q N 0.646 119.923 119.800 -0.872 0.000 2.045 195 Q HA -0.270 4.071 4.340 0.001 0.000 0.206 195 Q C 1.902 177.687 176.000 -0.358 0.000 0.991 195 Q CA 2.070 57.270 55.803 -1.006 0.000 0.851 195 Q CB 0.008 28.361 28.738 -0.643 0.000 0.911 195 Q HN 0.331 nan 8.270 nan 0.000 0.418 196 E N -0.601 119.460 120.200 -0.232 0.000 2.033 196 E HA -0.214 4.136 4.350 0.001 0.000 0.199 196 E C 2.100 178.606 176.600 -0.156 0.000 1.011 196 E CA 1.707 58.020 56.400 -0.145 0.000 0.815 196 E CB -0.108 29.526 29.700 -0.109 0.000 0.755 196 E HN 0.229 nan 8.360 nan 0.000 0.451 197 V N 1.210 121.003 119.914 -0.201 0.000 2.324 197 V HA -0.316 3.805 4.120 0.001 0.000 0.250 197 V C 2.244 178.239 176.094 -0.165 0.000 1.060 197 V CA 1.992 64.131 62.300 -0.269 0.000 1.042 197 V CB -0.686 30.811 31.823 -0.543 0.000 0.650 197 V HN 0.354 nan 8.190 nan 0.000 0.450 198 A N -0.653 122.112 122.820 -0.092 0.000 1.897 198 A HA -0.163 4.157 4.320 0.001 0.000 0.215 198 A C 2.137 179.709 177.584 -0.021 0.000 1.181 198 A CA 1.392 53.427 52.037 -0.004 0.000 0.620 198 A CB -0.401 18.697 19.000 0.162 0.000 0.821 198 A HN 0.597 nan 8.150 nan 0.000 0.443 199 E N -0.197 119.981 120.200 -0.036 0.000 2.268 199 E HA -0.034 4.316 4.350 0.001 0.000 0.195 199 E C 1.920 178.489 176.600 -0.052 0.000 0.995 199 E CA 0.679 57.063 56.400 -0.027 0.000 0.836 199 E CB -0.165 29.521 29.700 -0.023 0.000 0.763 199 E HN 0.617 nan 8.360 nan 0.000 0.491 200 A N 0.804 123.578 122.820 -0.076 0.000 2.132 200 A HA 0.225 4.545 4.320 0.001 0.000 0.213 200 A C 2.022 179.551 177.584 -0.091 0.000 1.154 200 A CA 0.787 52.773 52.037 -0.084 0.000 0.753 200 A CB 0.167 19.105 19.000 -0.102 0.000 0.826 200 A HN 0.200 nan 8.150 nan 0.000 0.469 201 A N -1.459 121.302 122.820 -0.099 0.000 2.379 201 A HA 0.464 4.784 4.320 0.001 0.000 0.236 201 A C 1.499 179.025 177.584 -0.097 0.000 1.272 201 A CA 0.838 52.807 52.037 -0.114 0.000 0.886 201 A CB -0.841 18.069 19.000 -0.150 0.000 0.962 201 A HN 1.700 nan 8.150 nan 0.000 0.504 202 G N -0.983 107.773 108.800 -0.074 0.000 2.136 202 G HA2 -0.245 3.715 3.960 0.001 0.000 0.242 202 G HA3 -0.245 3.715 3.960 0.001 0.000 0.242 202 G C 0.009 174.876 174.900 -0.055 0.000 0.989 202 G CA 0.604 45.665 45.100 -0.065 0.000 0.682 202 G HN 0.440 nan 8.290 nan 0.000 0.522 203 M N -0.283 119.296 119.600 -0.036 0.000 2.528 203 M HA 0.540 5.020 4.480 0.001 0.000 0.321 203 M C 0.760 177.057 176.300 -0.006 0.000 1.153 203 M CA -0.810 54.486 55.300 -0.008 0.000 0.951 203 M CB 1.742 34.374 32.600 0.053 0.000 1.705 203 M HN 0.112 nan 8.290 nan 0.000 0.451 204 R N 0.628 121.060 120.500 -0.113 0.000 2.560 204 R HA 0.361 4.701 4.340 0.001 0.000 0.270 204 R C -1.336 175.021 176.300 0.096 0.000 1.074 204 R CA -0.380 55.633 56.100 -0.146 0.000 1.140 204 R CB 0.848 30.788 30.300 -0.600 0.000 1.073 204 R HN 0.541 nan 8.270 nan 0.000 0.527 205 Y N 1.675 122.017 120.300 0.071 0.000 2.364 205 Y HA 0.418 4.968 4.550 0.001 0.000 0.340 205 Y C -1.532 174.539 175.900 0.285 0.000 0.975 205 Y CA -1.330 56.876 58.100 0.178 0.000 1.089 205 Y CB 1.116 39.652 38.460 0.127 0.000 1.192 205 Y HN 0.476 nan 8.280 nan 0.000 0.454 206 F N 6.717 126.310 119.950 -0.595 0.000 2.562 206 F HA 0.567 5.095 4.527 0.001 0.000 0.319 206 F C -1.288 174.038 175.800 -0.790 0.000 1.154 206 F CA -0.868 56.777 58.000 -0.591 0.000 0.931 206 F CB 0.992 39.617 39.000 -0.625 0.000 1.198 206 F HN 0.543 nan 8.300 nan 0.000 0.444 207 R N 5.594 125.322 120.500 -1.285 0.000 2.428 207 R HA 0.746 5.086 4.340 0.001 0.000 0.294 207 R C -1.522 174.208 176.300 -0.949 0.000 1.000 207 R CA -0.365 55.193 56.100 -0.902 0.000 0.960 207 R CB 0.754 30.786 30.300 -0.446 0.000 1.076 207 R HN 0.695 nan 8.270 nan 0.000 0.475 208 I N 3.768 123.973 120.570 -0.608 0.000 2.595 208 I HA 0.269 4.440 4.170 0.001 0.000 0.276 208 I C -0.405 175.518 176.117 -0.324 0.000 1.109 208 I CA -0.871 60.138 61.300 -0.484 0.000 1.084 208 I CB 1.910 39.566 38.000 -0.574 0.000 1.206 208 I HN 0.786 nan 8.210 nan 0.000 0.486 209 A N 4.822 127.514 122.820 -0.213 0.000 3.017 209 A HA 0.454 4.774 4.320 0.001 0.000 0.283 209 A C 0.835 178.343 177.584 -0.127 0.000 1.892 209 A CA 0.127 52.085 52.037 -0.132 0.000 1.469 209 A CB -0.547 18.403 19.000 -0.083 0.000 0.999 209 A HN 0.706 nan 8.150 nan 0.000 0.605 210 A N 2.531 125.255 122.820 -0.160 0.000 2.289 210 A HA 0.567 4.888 4.320 0.001 0.000 0.298 210 A C 0.704 178.220 177.584 -0.114 0.000 1.208 210 A CA -0.287 51.669 52.037 -0.134 0.000 0.845 210 A CB 0.033 18.951 19.000 -0.136 0.000 1.125 210 A HN 0.571 nan 8.150 nan 0.000 0.517 211 T N 3.173 117.660 114.554 -0.112 0.000 2.888 211 T HA 0.028 4.379 4.350 0.001 0.000 0.301 211 T C 1.020 175.689 174.700 -0.050 0.000 1.001 211 T CA 0.102 62.137 62.100 -0.109 0.000 1.147 211 T CB 0.311 69.042 68.868 -0.228 0.000 0.931 211 T HN 0.809 nan 8.240 nan 0.000 0.541 212 D N 1.930 122.344 120.400 0.024 0.000 1.207 212 D HA -0.215 4.425 4.640 0.001 0.000 0.340 212 D C 1.641 177.921 176.300 -0.033 0.000 1.576 212 D CA 1.005 54.978 54.000 -0.046 0.000 1.283 212 D CB -0.061 40.698 40.800 -0.068 0.000 2.546 212 D HN 0.723 nan 8.370 nan 0.000 0.763 213 H N -1.479 117.705 119.070 0.190 0.000 2.507 213 H HA -0.150 4.406 4.556 0.001 0.000 0.295 213 H C 1.005 176.379 175.328 0.077 0.000 1.092 213 H CA 0.878 56.989 56.048 0.106 0.000 1.133 213 H CB -1.074 28.799 29.762 0.185 0.000 1.319 213 H HN 0.089 nan 8.280 nan 0.000 0.580 214 V N -4.263 115.757 119.914 0.178 0.000 3.204 214 V HA 0.307 4.427 4.120 0.001 0.000 0.316 214 V C 0.157 176.367 176.094 0.193 0.000 1.160 214 V CA -1.465 60.972 62.300 0.229 0.000 1.044 214 V CB 2.561 34.495 31.823 0.185 0.000 1.136 214 V HN 0.241 nan 8.190 nan 0.000 0.455 215 W N 1.650 123.012 121.300 0.102 0.000 2.218 215 W HA 0.479 5.140 4.660 0.001 0.000 0.326 215 W C -2.656 173.841 176.519 -0.036 0.000 1.276 215 W CA -1.977 55.374 57.345 0.009 0.000 1.210 215 W CB 1.004 30.472 29.460 0.014 0.000 1.143 215 W HN 0.479 nan 8.180 nan 0.000 0.563 216 P HA -0.046 nan 4.420 nan 0.000 0.265 216 P C -0.078 177.010 177.300 -0.353 0.000 1.187 216 P CA 0.708 63.391 63.100 -0.696 0.000 0.766 216 P CB 0.535 31.642 31.700 -0.988 0.000 0.820 217 T N 0.777 115.278 114.554 -0.090 0.000 2.899 217 T HA 0.180 4.530 4.350 0.001 0.000 0.295 217 T C -1.835 172.962 174.700 0.162 0.000 1.033 217 T CA -1.586 60.565 62.100 0.084 0.000 1.084 217 T CB 0.292 69.193 68.868 0.056 0.000 0.979 217 T HN 0.169 nan 8.240 nan 0.000 0.532 218 P HA -0.120 nan 4.420 nan 0.000 0.217 218 P C 1.159 178.635 177.300 0.294 0.000 1.148 218 P CA 1.138 64.490 63.100 0.420 0.000 0.834 218 P CB 0.042 31.913 31.700 0.285 0.000 0.783 219 E N -0.915 119.393 120.200 0.180 0.000 2.072 219 E HA -0.155 4.196 4.350 0.001 0.000 0.191 219 E C 1.740 178.422 176.600 0.135 0.000 0.985 219 E CA 1.187 57.674 56.400 0.144 0.000 0.801 219 E CB -0.931 28.827 29.700 0.096 0.000 0.750 219 E HN 0.401 nan 8.360 nan 0.000 0.452 220 N N 0.312 119.068 118.700 0.094 0.000 2.025 220 N HA -0.154 4.586 4.740 0.001 0.000 0.194 220 N C 1.619 177.221 175.510 0.155 0.000 1.044 220 N CA 1.203 54.301 53.050 0.080 0.000 0.851 220 N CB -0.100 38.396 38.487 0.015 0.000 1.036 220 N HN 0.045 nan 8.380 nan 0.000 0.422 221 I N 1.539 122.136 120.570 0.045 0.000 2.208 221 I HA -0.225 3.946 4.170 0.001 0.000 0.245 221 I C 1.511 177.742 176.117 0.190 0.000 1.097 221 I CA 1.604 62.883 61.300 -0.034 0.000 1.363 221 I CB -1.259 36.467 38.000 -0.457 0.000 1.051 221 I HN 0.130 nan 8.210 nan 0.000 0.413 222 D N 0.687 121.233 120.400 0.243 0.000 2.087 222 D HA -0.206 4.434 4.640 0.001 0.000 0.192 222 D C 2.377 178.835 176.300 0.263 0.000 0.993 222 D CA 1.264 55.420 54.000 0.259 0.000 0.828 222 D CB -0.306 40.642 40.800 0.246 0.000 0.968 222 D HN 0.163 nan 8.370 nan 0.000 0.448 223 R N -0.521 120.138 120.500 0.266 0.000 2.139 223 R HA -0.197 4.144 4.340 0.001 0.000 0.243 223 R C 2.162 178.741 176.300 0.465 0.000 1.145 223 R CA 1.066 57.358 56.100 0.320 0.000 0.976 223 R CB -0.437 30.013 30.300 0.250 0.000 0.866 223 R HN 0.240 nan 8.270 nan 0.000 0.449 224 F N 0.918 121.043 119.950 0.292 0.000 2.206 224 F HA -0.034 4.493 4.527 0.001 0.000 0.298 224 F C 1.747 177.752 175.800 0.343 0.000 1.090 224 F CA 1.083 59.299 58.000 0.359 0.000 1.323 224 F CB -0.258 38.942 39.000 0.334 0.000 1.028 224 F HN -0.045 nan 8.300 nan 0.000 0.492 225 L N -0.188 121.103 121.223 0.113 0.000 2.093 225 L HA -0.115 4.226 4.340 0.001 0.000 0.208 225 L C 2.743 179.666 176.870 0.088 0.000 1.085 225 L CA 1.041 55.889 54.840 0.013 0.000 0.755 225 L CB -1.115 41.024 42.059 0.134 0.000 0.904 225 L HN 0.217 nan 8.230 nan 0.000 0.435 226 A N -0.183 122.730 122.820 0.154 0.000 1.930 226 A HA -0.247 4.074 4.320 0.001 0.000 0.217 226 A C 2.172 179.804 177.584 0.080 0.000 1.175 226 A CA 1.311 53.427 52.037 0.133 0.000 0.627 226 A CB -0.711 18.394 19.000 0.175 0.000 0.815 226 A HN 0.420 nan 8.150 nan 0.000 0.443 227 F N -1.191 118.709 119.950 -0.083 0.000 2.084 227 F HA -0.166 4.361 4.527 0.001 0.000 0.296 227 F C 2.177 177.817 175.800 -0.267 0.000 1.111 227 F CA 2.031 59.859 58.000 -0.286 0.000 1.224 227 F CB -0.410 38.272 39.000 -0.529 0.000 0.991 227 F HN 0.327 nan 8.300 nan 0.000 0.471 228 Y N 1.720 121.725 120.300 -0.491 0.000 2.081 228 Y HA -0.262 4.288 4.550 0.001 0.000 0.280 228 Y C 2.610 178.272 175.900 -0.398 0.000 1.163 228 Y CA 2.114 59.860 58.100 -0.589 0.000 1.135 228 Y CB -0.732 37.337 38.460 -0.653 0.000 0.970 228 Y HN -0.018 nan 8.280 nan 0.000 0.498 229 R N -0.848 119.505 120.500 -0.245 0.000 2.211 229 R HA -0.143 4.198 4.340 0.001 0.000 0.240 229 R C 1.552 177.676 176.300 -0.292 0.000 1.144 229 R CA 1.665 57.627 56.100 -0.230 0.000 0.992 229 R CB -0.695 29.584 30.300 -0.034 0.000 0.869 229 R HN 0.530 nan 8.270 nan 0.000 0.462 230 T N -2.168 112.188 114.554 -0.329 0.000 3.223 230 T HA 0.308 4.659 4.350 0.001 0.000 0.259 230 T C 0.487 174.974 174.700 -0.355 0.000 1.015 230 T CA -0.258 61.674 62.100 -0.281 0.000 0.908 230 T CB -0.046 68.707 68.868 -0.192 0.000 1.054 230 T HN -0.066 nan 8.240 nan 0.000 0.567 231 L N 1.665 122.593 121.223 -0.491 0.000 2.343 231 L HA 0.540 4.880 4.340 0.001 0.000 0.275 231 L C -2.139 174.561 176.870 -0.283 0.000 1.056 231 L CA -2.492 52.070 54.840 -0.464 0.000 0.804 231 L CB 0.673 42.335 42.059 -0.662 0.000 1.203 231 L HN 0.003 nan 8.230 nan 0.000 0.440 232 P HA 0.048 nan 4.420 nan 0.000 0.275 232 P C 0.125 177.378 177.300 -0.077 0.000 1.228 232 P CA -0.427 62.623 63.100 -0.083 0.000 0.786 232 P CB 0.677 32.370 31.700 -0.012 0.000 0.927 233 Q N 1.856 121.627 119.800 -0.049 0.000 2.152 233 Q HA -0.252 4.089 4.340 0.001 0.000 0.206 233 Q C 0.559 176.593 176.000 0.057 0.000 0.985 233 Q CA 2.160 57.958 55.803 -0.009 0.000 0.863 233 Q CB -0.133 28.610 28.738 0.008 0.000 0.904 233 Q HN 0.524 nan 8.270 nan 0.000 0.422 234 D N -0.195 120.231 120.400 0.042 0.000 2.340 234 D HA 0.104 4.744 4.640 0.001 0.000 0.220 234 D C -0.054 176.279 176.300 0.056 0.000 1.039 234 D CA 0.468 54.486 54.000 0.030 0.000 0.866 234 D CB -0.243 40.563 40.800 0.010 0.000 0.913 234 D HN 0.323 nan 8.370 nan 0.000 0.523 235 A N 1.115 123.977 122.820 0.070 0.000 2.537 235 A HA 0.065 4.385 4.320 0.001 0.000 0.260 235 A C -0.213 177.463 177.584 0.153 0.000 1.082 235 A CA -0.372 51.734 52.037 0.115 0.000 0.765 235 A CB -0.395 18.565 19.000 -0.066 0.000 1.019 235 A HN 0.463 nan 8.150 nan 0.000 0.507 236 W N 5.058 126.418 121.300 0.100 0.000 2.316 236 W HA 0.466 5.126 4.660 0.001 0.000 0.308 236 W C -1.847 174.754 176.519 0.136 0.000 1.106 236 W CA -0.970 56.443 57.345 0.112 0.000 1.262 236 W CB 1.105 30.618 29.460 0.089 0.000 1.233 236 W HN 0.404 nan 8.180 nan 0.000 0.447 237 L N 6.901 128.006 121.223 -0.195 0.000 2.262 237 L HA 0.169 4.509 4.340 0.001 0.000 0.288 237 L C 0.294 176.967 176.870 -0.328 0.000 1.035 237 L CA -0.455 54.232 54.840 -0.255 0.000 0.820 237 L CB 0.675 42.474 42.059 -0.432 0.000 1.204 237 L HN 0.322 nan 8.230 nan 0.000 0.424 238 H N 5.058 124.079 119.070 -0.081 0.000 2.623 238 H HA 0.316 4.872 4.556 0.001 0.000 0.299 238 H C -1.081 174.231 175.328 -0.026 0.000 1.052 238 H CA -0.495 55.606 56.048 0.088 0.000 1.231 238 H CB 0.527 30.521 29.762 0.387 0.000 1.389 238 H HN 0.293 nan 8.280 nan 0.000 0.469 239 F N 3.358 123.176 119.950 -0.220 0.000 2.380 239 F HA 0.304 4.831 4.527 0.001 0.000 0.321 239 F C 0.564 176.243 175.800 -0.201 0.000 1.103 239 F CA -0.085 57.788 58.000 -0.212 0.000 1.067 239 F CB 0.931 39.814 39.000 -0.195 0.000 1.265 239 F HN 0.755 nan 8.300 nan 0.000 0.517 240 H N -1.255 117.860 119.070 0.075 0.000 2.984 240 H HA 0.542 5.098 4.556 0.001 0.000 0.298 240 H C -1.245 174.060 175.328 -0.040 0.000 1.378 240 H CA -1.719 54.354 56.048 0.041 0.000 1.241 240 H CB 0.452 30.317 29.762 0.172 0.000 1.894 240 H HN 0.802 nan 8.280 nan 0.000 0.511 241 C N 1.084 120.470 119.300 0.143 0.000 3.922 241 C HA 0.627 5.087 4.460 0.001 0.000 0.322 241 C C 1.483 176.503 174.990 0.050 0.000 4.831 241 C CA 0.187 59.210 59.018 0.008 0.000 1.558 241 C CB 0.897 28.579 27.740 -0.097 0.000 5.557 241 C HN 1.009 nan 8.230 nan 0.000 0.519 242 E N 1.209 121.378 120.200 -0.052 0.000 2.033 242 E HA 0.186 4.537 4.350 0.001 0.000 0.189 242 E C 1.745 178.325 176.600 -0.033 0.000 0.979 242 E CA 2.016 58.374 56.400 -0.069 0.000 0.802 242 E CB -0.384 29.273 29.700 -0.071 0.000 0.763 242 E HN 0.776 nan 8.360 nan 0.000 0.449 243 A N -0.930 121.884 122.820 -0.009 0.000 2.390 243 A HA 0.477 4.797 4.320 0.001 0.000 0.232 243 A C 1.392 179.013 177.584 0.062 0.000 1.233 243 A CA 0.503 52.555 52.037 0.024 0.000 0.907 243 A CB -0.212 18.802 19.000 0.023 0.000 0.967 243 A HN 0.413 nan 8.150 nan 0.000 0.512 244 G N -0.888 107.953 108.800 0.067 0.000 2.273 244 G HA2 -0.180 3.780 3.960 0.001 0.000 0.280 244 G HA3 -0.180 3.780 3.960 0.001 0.000 0.280 244 G C 0.705 175.667 174.900 0.102 0.000 1.047 244 G CA 1.069 46.233 45.100 0.105 0.000 0.869 244 G HN 1.445 nan 8.290 nan 0.000 0.502 245 V N -1.424 118.533 119.914 0.072 0.000 3.658 245 V HA 0.596 4.716 4.120 0.001 0.000 0.197 245 V C 2.357 178.479 176.094 0.048 0.000 1.295 245 V CA 1.940 64.300 62.300 0.100 0.000 1.298 245 V CB -0.363 31.532 31.823 0.119 0.000 1.347 245 V HN 0.832 nan 8.190 nan 0.000 0.548 246 G N 0.550 109.310 108.800 -0.067 0.000 2.637 246 G HA2 -0.204 3.756 3.960 0.001 0.000 0.215 246 G HA3 -0.204 3.756 3.960 0.001 0.000 0.215 246 G C 1.532 176.456 174.900 0.039 0.000 1.289 246 G CA 1.164 46.213 45.100 -0.084 0.000 0.816 246 G HN 0.511 nan 8.290 nan 0.000 0.580 247 R N -0.612 119.860 120.500 -0.046 0.000 2.083 247 R HA -0.069 4.271 4.340 0.001 0.000 0.237 247 R C 2.888 179.149 176.300 -0.065 0.000 1.137 247 R CA 1.731 57.785 56.100 -0.076 0.000 0.951 247 R CB -0.846 29.390 30.300 -0.107 0.000 0.851 247 R HN 0.461 nan 8.270 nan 0.000 0.434 248 T N -0.326 114.193 114.554 -0.057 0.000 2.622 248 T HA -0.164 4.187 4.350 0.001 0.000 0.266 248 T C 1.825 176.470 174.700 -0.091 0.000 1.047 248 T CA 2.193 64.254 62.100 -0.065 0.000 1.159 248 T CB -0.328 68.556 68.868 0.027 0.000 0.863 248 T HN 0.262 nan 8.240 nan 0.000 0.422 249 T N 1.836 116.403 114.554 0.023 0.000 2.737 249 T HA -0.062 4.289 4.350 0.001 0.000 0.269 249 T C 2.231 176.816 174.700 -0.191 0.000 1.040 249 T CA 1.451 63.591 62.100 0.066 0.000 1.142 249 T CB -0.872 68.224 68.868 0.381 0.000 0.861 249 T HN 0.552 nan 8.240 nan 0.000 0.456 250 A N 0.891 123.480 122.820 -0.385 0.000 1.865 250 A HA -0.061 4.260 4.320 0.001 0.000 0.217 250 A C 1.979 179.040 177.584 -0.871 0.000 1.191 250 A CA 1.539 53.062 52.037 -0.856 0.000 0.623 250 A CB -1.026 17.428 19.000 -0.910 0.000 0.826 250 A HN 0.496 nan 8.150 nan 0.000 0.444 251 F N -0.760 118.678 119.950 -0.853 0.000 2.325 251 F HA -0.010 4.517 4.527 0.001 0.000 0.299 251 F C 2.498 177.666 175.800 -1.054 0.000 1.090 251 F CA 1.212 58.502 58.000 -1.184 0.000 1.392 251 F CB -0.277 37.741 39.000 -1.636 0.000 1.053 251 F HN 0.116 nan 8.300 nan 0.000 0.521 252 M N -0.893 118.387 119.600 -0.533 0.000 2.099 252 M HA -0.181 4.300 4.480 0.001 0.000 0.262 252 M C 2.220 178.434 176.300 -0.143 0.000 1.067 252 M CA 1.257 56.445 55.300 -0.187 0.000 1.124 252 M CB -0.557 32.035 32.600 -0.013 0.000 1.353 252 M HN -0.055 nan 8.290 nan 0.000 0.410 253 V N 0.703 120.500 119.914 -0.195 0.000 2.233 253 V HA -0.329 3.791 4.120 0.001 0.000 0.247 253 V C 2.386 178.403 176.094 -0.128 0.000 1.050 253 V CA 2.039 64.256 62.300 -0.138 0.000 1.010 253 V CB -0.604 31.106 31.823 -0.189 0.000 0.637 253 V HN 0.503 nan 8.190 nan 0.000 0.444 254 M N -0.432 118.997 119.600 -0.286 0.000 2.106 254 M HA -0.227 4.253 4.480 0.001 0.000 0.259 254 M C 2.225 178.505 176.300 -0.034 0.000 1.068 254 M CA 2.469 57.642 55.300 -0.211 0.000 1.100 254 M CB -0.810 31.326 32.600 -0.772 0.000 1.351 254 M HN 0.443 nan 8.290 nan 0.000 0.404 255 T N -0.410 114.110 114.554 -0.057 0.000 2.701 255 T HA -0.177 4.174 4.350 0.001 0.000 0.263 255 T C 1.498 176.168 174.700 -0.049 0.000 1.040 255 T CA 1.570 63.655 62.100 -0.025 0.000 1.147 255 T CB -0.500 68.495 68.868 0.212 0.000 0.865 255 T HN 0.398 nan 8.240 nan 0.000 0.426 256 D N 0.884 121.283 120.400 -0.002 0.000 2.172 256 D HA -0.120 4.521 4.640 0.001 0.000 0.196 256 D C 2.033 178.340 176.300 0.011 0.000 0.999 256 D CA 1.268 55.275 54.000 0.011 0.000 0.856 256 D CB -0.207 40.606 40.800 0.022 0.000 0.934 256 D HN 0.371 nan 8.370 nan 0.000 0.453 257 M N -0.773 118.835 119.600 0.013 0.000 2.123 257 M HA -0.150 4.330 4.480 0.001 0.000 0.263 257 M C 2.092 178.330 176.300 -0.102 0.000 1.069 257 M CA 0.579 55.881 55.300 0.003 0.000 1.133 257 M CB -0.073 32.564 32.600 0.062 0.000 1.356 257 M HN 0.046 nan 8.290 nan 0.000 0.415 258 L N 0.509 121.619 121.223 -0.188 0.000 2.042 258 L HA -0.200 4.141 4.340 0.001 0.000 0.210 258 L C 2.280 179.117 176.870 -0.054 0.000 1.076 258 L CA 1.872 56.488 54.840 -0.373 0.000 0.749 258 L CB -1.002 40.648 42.059 -0.681 0.000 0.893 258 L HN 0.282 nan 8.230 nan 0.000 0.432 259 K N -0.729 119.683 120.400 0.020 0.000 2.314 259 K HA 0.019 4.339 4.320 0.001 0.000 0.198 259 K C 0.191 176.835 176.600 0.074 0.000 1.045 259 K CA 0.642 57.007 56.287 0.129 0.000 0.988 259 K CB 0.180 32.761 32.500 0.135 0.000 0.783 259 K HN 0.362 nan 8.250 nan 0.000 0.484 260 N N 0.878 119.601 118.700 0.039 0.000 2.610 260 N HA 0.109 4.850 4.740 0.001 0.000 0.307 260 N C -2.296 173.224 175.510 0.018 0.000 1.813 260 N CA -1.027 52.041 53.050 0.030 0.000 0.901 260 N CB 1.465 39.969 38.487 0.029 0.000 1.354 260 N HN 0.064 nan 8.380 nan 0.000 0.491 261 P HA -0.188 nan 4.420 nan 0.000 0.219 261 P C 0.706 177.979 177.300 -0.046 0.000 1.144 261 P CA 1.293 64.356 63.100 -0.061 0.000 0.806 261 P CB 0.343 32.022 31.700 -0.034 0.000 0.771 262 S N -0.676 115.022 115.700 -0.004 0.000 2.481 262 S HA 0.010 4.480 4.470 0.001 0.000 0.231 262 S C 1.130 175.759 174.600 0.048 0.000 0.996 262 S CA -0.058 58.150 58.200 0.012 0.000 0.942 262 S CB -0.475 62.730 63.200 0.010 0.000 0.768 262 S HN 0.077 nan 8.310 nan 0.000 0.520 263 V N 2.869 122.824 119.914 0.069 0.000 2.834 263 V HA 0.380 4.500 4.120 0.001 0.000 0.301 263 V C 0.358 176.562 176.094 0.184 0.000 1.066 263 V CA -0.698 61.665 62.300 0.106 0.000 1.052 263 V CB 1.428 33.309 31.823 0.097 0.000 1.021 263 V HN 0.430 nan 8.190 nan 0.000 0.480 264 S N 7.035 122.831 115.700 0.160 0.000 2.564 264 S HA 0.113 4.583 4.470 0.001 0.000 0.278 264 S C 1.092 175.765 174.600 0.121 0.000 1.333 264 S CA -0.279 58.016 58.200 0.158 0.000 1.048 264 S CB 1.089 64.357 63.200 0.113 0.000 0.900 264 S HN 0.909 nan 8.310 nan 0.000 0.505 265 L N 2.433 123.608 121.223 -0.080 0.000 2.043 265 L HA -0.147 4.193 4.340 0.001 0.000 0.212 265 L C 2.287 179.091 176.870 -0.110 0.000 1.075 265 L CA 2.303 56.904 54.840 -0.398 0.000 0.752 265 L CB -1.153 40.311 42.059 -0.992 0.000 0.891 265 L HN 1.045 nan 8.230 nan 0.000 0.432 266 K N -0.391 119.996 120.400 -0.022 0.000 2.057 266 K HA -0.195 4.125 4.320 0.001 0.000 0.207 266 K C 1.681 178.440 176.600 0.265 0.000 1.049 266 K CA 1.706 58.060 56.287 0.112 0.000 0.931 266 K CB 0.009 32.518 32.500 0.015 0.000 0.714 266 K HN 0.368 nan 8.250 nan 0.000 0.440 267 D N 1.014 121.550 120.400 0.227 0.000 2.088 267 D HA -0.196 4.445 4.640 0.001 0.000 0.191 267 D C 2.026 178.463 176.300 0.228 0.000 0.992 267 D CA 1.573 55.731 54.000 0.263 0.000 0.831 267 D CB -0.427 40.478 40.800 0.175 0.000 0.973 267 D HN 0.257 nan 8.370 nan 0.000 0.447 268 I N 1.090 121.755 120.570 0.158 0.000 2.091 268 I HA -0.323 3.847 4.170 0.001 0.000 0.240 268 I C 2.635 178.815 176.117 0.106 0.000 1.046 268 I CA 1.092 62.465 61.300 0.122 0.000 1.306 268 I CB -0.516 37.555 38.000 0.118 0.000 1.018 268 I HN 0.018 nan 8.210 nan 0.000 0.404 269 L N -0.781 120.478 121.223 0.060 0.000 1.971 269 L HA -0.289 4.051 4.340 0.001 0.000 0.215 269 L C 2.746 179.635 176.870 0.033 0.000 1.072 269 L CA 1.920 56.718 54.840 -0.070 0.000 0.758 269 L CB -1.095 40.807 42.059 -0.262 0.000 0.889 269 L HN 0.195 nan 8.230 nan 0.000 0.433 270 Y N 0.187 120.572 120.300 0.142 0.000 2.097 270 Y HA -0.312 4.239 4.550 0.001 0.000 0.282 270 Y C 2.994 179.006 175.900 0.187 0.000 1.152 270 Y CA 1.954 60.208 58.100 0.257 0.000 1.136 270 Y CB -0.346 38.289 38.460 0.292 0.000 0.975 270 Y HN 0.046 nan 8.280 nan 0.000 0.498 271 R N -0.096 120.589 120.500 0.308 0.000 2.097 271 R HA -0.243 4.097 4.340 0.001 0.000 0.236 271 R C 2.196 178.569 176.300 0.122 0.000 1.135 271 R CA 2.114 58.322 56.100 0.180 0.000 0.934 271 R CB -0.262 30.119 30.300 0.135 0.000 0.846 271 R HN 0.279 nan 8.270 nan 0.000 0.431 272 Q N -0.769 119.093 119.800 0.105 0.000 2.291 272 Q HA -0.197 4.143 4.340 0.001 0.000 0.206 272 Q C 1.881 177.932 176.000 0.086 0.000 0.976 272 Q CA 1.343 57.193 55.803 0.079 0.000 0.875 272 Q CB -0.254 28.525 28.738 0.068 0.000 0.927 272 Q HN 0.638 nan 8.270 nan 0.000 0.450 273 H N 0.567 119.633 119.070 -0.006 0.000 2.399 273 H HA 0.055 4.612 4.556 0.001 0.000 0.300 273 H C 0.896 176.201 175.328 -0.039 0.000 1.048 273 H CA 0.740 56.744 56.048 -0.074 0.000 1.370 273 H CB 0.569 30.203 29.762 -0.213 0.000 1.428 273 H HN 0.268 nan 8.280 nan 0.000 0.534 274 E N 1.028 121.151 120.200 -0.129 0.000 2.478 274 E HA -0.046 4.304 4.350 0.001 0.000 0.198 274 E C 1.992 178.537 176.600 -0.093 0.000 1.046 274 E CA 0.700 57.014 56.400 -0.144 0.000 0.870 274 E CB 0.071 29.808 29.700 0.062 0.000 0.818 274 E HN 0.680 nan 8.360 nan 0.000 0.527 275 I N -3.914 116.623 120.570 -0.055 0.000 3.793 275 I HA 0.332 4.503 4.170 0.001 0.000 0.315 275 I C 1.138 177.233 176.117 -0.037 0.000 1.275 275 I CA 0.461 61.748 61.300 -0.022 0.000 1.214 275 I CB 0.429 38.435 38.000 0.009 0.000 1.018 275 I HN 0.038 nan 8.210 nan 0.000 0.439 276 G N 0.662 109.407 108.800 -0.092 0.000 2.164 276 G HA2 -0.088 3.872 3.960 0.001 0.000 0.154 276 G HA3 -0.088 3.872 3.960 0.001 0.000 0.154 276 G C 0.308 175.199 174.900 -0.015 0.000 1.014 276 G CA -0.369 44.695 45.100 -0.060 0.000 0.683 276 G HN 0.740 nan 8.290 nan 0.000 0.500 277 G N -0.616 108.173 108.800 -0.018 0.000 2.849 277 G HA2 0.690 4.651 3.960 0.001 0.000 0.174 277 G HA3 0.690 4.651 3.960 0.001 0.000 0.174 277 G C -0.441 174.595 174.900 0.227 0.000 1.370 277 G CA -0.743 44.425 45.100 0.113 0.000 1.040 277 G HN 0.654 nan 8.290 nan 0.000 0.582 278 F N -0.967 119.059 119.950 0.127 0.000 2.507 278 F HA 0.606 5.133 4.527 0.001 0.000 0.327 278 F C -0.945 174.776 175.800 -0.133 0.000 1.068 278 F CA -1.333 56.705 58.000 0.063 0.000 0.965 278 F CB 2.005 41.029 39.000 0.041 0.000 1.192 278 F HN 0.376 nan 8.300 nan 0.000 0.476 279 Y N 5.198 124.540 120.300 -1.596 0.000 2.535 279 Y HA 0.226 4.776 4.550 0.001 0.000 0.349 279 Y C -0.663 174.781 175.900 -0.759 0.000 0.992 279 Y CA -0.344 56.904 58.100 -1.420 0.000 1.248 279 Y CB 0.081 37.025 38.460 -2.526 0.000 1.124 279 Y HN 0.659 nan 8.280 nan 0.000 0.520 280 Y N 4.280 124.204 120.300 -0.627 0.000 2.470 280 Y HA 0.223 4.773 4.550 0.001 0.000 0.302 280 Y C 1.358 177.060 175.900 -0.329 0.000 1.194 280 Y CA 0.184 58.181 58.100 -0.172 0.000 1.271 280 Y CB -0.070 38.397 38.460 0.012 0.000 1.092 280 Y HN 0.744 nan 8.280 nan 0.000 0.513 281 G N -0.330 107.985 108.800 -0.808 0.000 2.574 281 G HA2 0.205 4.165 3.960 0.001 0.000 0.248 281 G HA3 0.205 4.165 3.960 0.001 0.000 0.248 281 G C -0.849 174.225 174.900 0.291 0.000 1.422 281 G CA -0.555 44.384 45.100 -0.268 0.000 1.051 281 G HN 0.185 nan 8.290 nan 0.000 0.560 282 E N -1.096 119.308 120.200 0.340 0.000 2.283 282 E HA 0.569 4.919 4.350 0.001 0.000 0.271 282 E C -0.844 175.981 176.600 0.375 0.000 1.031 282 E CA -0.428 56.114 56.400 0.235 0.000 0.868 282 E CB 1.075 30.827 29.700 0.087 0.000 1.094 282 E HN 0.400 nan 8.360 nan 0.000 0.401 283 F N 0.295 120.288 119.950 0.072 0.000 2.944 283 F HA 0.392 4.919 4.527 0.001 0.000 0.324 283 F C -2.838 172.949 175.800 -0.022 0.000 1.151 283 F CA -1.791 56.215 58.000 0.010 0.000 0.883 283 F CB 0.352 39.362 39.000 0.016 0.000 1.341 283 F HN 0.196 nan 8.300 nan 0.000 0.456 284 P HA 0.313 nan 4.420 nan 0.000 0.274 284 P C -0.462 176.753 177.300 -0.140 0.000 1.291 284 P CA 0.301 63.373 63.100 -0.047 0.000 0.815 284 P CB 0.620 32.348 31.700 0.047 0.000 0.897 285 I N 4.321 124.654 120.570 -0.395 0.000 2.357 285 I HA 0.081 4.252 4.170 0.001 0.000 0.300 285 I C 0.963 177.009 176.117 -0.120 0.000 1.159 285 I CA 0.266 61.363 61.300 -0.339 0.000 1.339 285 I CB -0.238 37.561 38.000 -0.335 0.000 1.458 285 I HN 0.081 nan 8.210 nan 0.000 0.577 286 K N 5.414 125.777 120.400 -0.063 0.000 2.235 286 K HA 0.545 4.865 4.320 0.001 0.000 0.266 286 K C -0.132 176.445 176.600 -0.039 0.000 0.980 286 K CA -0.494 55.765 56.287 -0.046 0.000 0.849 286 K CB 2.150 34.623 32.500 -0.045 0.000 1.098 286 K HN 0.579 nan 8.250 nan 0.000 0.445 287 T N -0.307 114.237 114.554 -0.017 0.000 2.896 287 T HA 0.434 4.785 4.350 0.001 0.000 0.297 287 T C -0.563 174.133 174.700 -0.008 0.000 1.108 287 T CA -1.215 60.883 62.100 -0.005 0.000 1.004 287 T CB 1.411 70.291 68.868 0.020 0.000 1.159 287 T HN 0.149 nan 8.240 nan 0.000 0.499 288 K N 1.380 121.776 120.400 -0.007 0.000 2.276 288 K HA 0.193 4.514 4.320 0.001 0.000 0.259 288 K C 1.171 177.774 176.600 0.005 0.000 1.001 288 K CA -0.464 55.823 56.287 0.000 0.000 0.927 288 K CB 0.279 32.782 32.500 0.005 0.000 0.969 288 K HN 0.764 nan 8.250 nan 0.000 0.490 289 D N 1.372 121.783 120.400 0.018 0.000 2.264 289 D HA -0.171 4.470 4.640 0.001 0.000 0.208 289 D C 1.301 177.633 176.300 0.054 0.000 0.966 289 D CA 0.969 54.988 54.000 0.032 0.000 0.864 289 D CB 0.350 41.170 40.800 0.034 0.000 0.933 289 D HN 0.480 nan 8.370 nan 0.000 0.499 290 K N 0.189 120.620 120.400 0.052 0.000 2.103 290 K HA -0.128 4.192 4.320 0.001 0.000 0.207 290 K C 0.318 176.984 176.600 0.109 0.000 1.048 290 K CA 1.276 57.614 56.287 0.086 0.000 0.930 290 K CB 0.257 32.799 32.500 0.070 0.000 0.716 290 K HN 0.049 nan 8.250 nan 0.000 0.444 291 D N -0.286 120.112 120.400 -0.003 0.000 2.643 291 D HA 0.025 4.666 4.640 0.001 0.000 0.244 291 D C 0.752 176.852 176.300 -0.333 0.000 1.257 291 D CA 0.098 53.957 54.000 -0.235 0.000 0.831 291 D CB 0.972 41.608 40.800 -0.275 0.000 1.043 291 D HN 0.183 nan 8.370 nan 0.000 0.488 292 S N 0.047 115.703 115.700 -0.074 0.000 2.469 292 S HA -0.129 4.342 4.470 0.001 0.000 0.238 292 S C 1.841 176.458 174.600 0.028 0.000 0.998 292 S CA -0.024 58.169 58.200 -0.012 0.000 0.957 292 S CB -0.699 62.536 63.200 0.059 0.000 0.764 292 S HN 0.608 nan 8.310 nan 0.000 0.514 293 W N 2.142 123.485 121.300 0.072 0.000 2.519 293 W HA 0.165 4.826 4.660 0.001 0.000 0.266 293 W C 1.115 177.754 176.519 0.200 0.000 1.253 293 W CA 0.448 57.862 57.345 0.116 0.000 1.274 293 W CB -0.568 28.932 29.460 0.066 0.000 1.114 293 W HN 0.283 nan 8.180 nan 0.000 0.596 294 K N 0.845 120.770 120.400 -0.792 0.000 2.155 294 K HA -0.065 4.255 4.320 0.001 0.000 0.203 294 K C 2.120 178.619 176.600 -0.169 0.000 1.052 294 K CA 1.852 57.678 56.287 -0.767 0.000 0.948 294 K CB -0.542 31.288 32.500 -1.117 0.000 0.728 294 K HN -0.060 nan 8.250 nan 0.000 0.448 295 T N 1.921 116.480 114.554 0.008 0.000 2.624 295 T HA -0.264 4.087 4.350 0.001 0.000 0.266 295 T C 1.803 176.587 174.700 0.140 0.000 1.050 295 T CA 1.727 63.925 62.100 0.163 0.000 1.163 295 T CB -0.157 68.763 68.868 0.086 0.000 0.861 295 T HN 0.290 nan 8.240 nan 0.000 0.443 296 K N -0.310 120.131 120.400 0.067 0.000 2.032 296 K HA -0.141 4.180 4.320 0.001 0.000 0.209 296 K C 2.173 178.743 176.600 -0.049 0.000 1.048 296 K CA 1.627 57.898 56.287 -0.028 0.000 0.927 296 K CB -0.297 32.097 32.500 -0.177 0.000 0.712 296 K HN 0.480 nan 8.250 nan 0.000 0.441 297 Y N -0.623 119.772 120.300 0.158 0.000 2.242 297 Y HA -0.219 4.331 4.550 0.001 0.000 0.291 297 Y C 2.174 178.139 175.900 0.107 0.000 1.137 297 Y CA 1.274 59.456 58.100 0.137 0.000 1.181 297 Y CB -0.529 38.010 38.460 0.130 0.000 0.989 297 Y HN 0.101 nan 8.280 nan 0.000 0.527 298 Y N -0.137 120.302 120.300 0.232 0.000 2.097 298 Y HA -0.255 4.295 4.550 0.001 0.000 0.282 298 Y C 2.700 178.673 175.900 0.122 0.000 1.152 298 Y CA 1.459 59.664 58.100 0.176 0.000 1.136 298 Y CB -0.812 37.722 38.460 0.123 0.000 0.975 298 Y HN -0.032 nan 8.280 nan 0.000 0.498 299 R N 0.496 121.130 120.500 0.223 0.000 2.117 299 R HA -0.250 4.091 4.340 0.001 0.000 0.243 299 R C 2.278 178.615 176.300 0.062 0.000 1.143 299 R CA 1.913 58.069 56.100 0.095 0.000 0.968 299 R CB -0.281 30.054 30.300 0.058 0.000 0.863 299 R HN 0.531 nan 8.270 nan 0.000 0.444 300 E N 0.512 120.741 120.200 0.048 0.000 2.051 300 E HA -0.226 4.125 4.350 0.001 0.000 0.192 300 E C 1.623 178.185 176.600 -0.064 0.000 0.991 300 E CA 1.460 57.802 56.400 -0.097 0.000 0.799 300 E CB 0.121 29.708 29.700 -0.188 0.000 0.748 300 E HN 0.302 nan 8.360 nan 0.000 0.449 301 K N 0.375 120.862 120.400 0.145 0.000 2.009 301 K HA -0.176 4.145 4.320 0.001 0.000 0.210 301 K C 2.295 178.974 176.600 0.132 0.000 1.049 301 K CA 1.885 58.335 56.287 0.272 0.000 0.929 301 K CB -0.347 32.523 32.500 0.617 0.000 0.714 301 K HN 0.229 nan 8.250 nan 0.000 0.440 302 I N 1.004 121.692 120.570 0.198 0.000 2.151 302 I HA -0.320 3.850 4.170 0.001 0.000 0.243 302 I C 2.268 178.391 176.117 0.009 0.000 1.080 302 I CA 1.284 62.668 61.300 0.140 0.000 1.339 302 I CB -0.464 37.604 38.000 0.113 0.000 1.039 302 I HN -0.037 nan 8.210 nan 0.000 0.409 303 V N 0.266 120.153 119.914 -0.045 0.000 2.490 303 V HA -0.263 3.858 4.120 0.001 0.000 0.250 303 V C 2.361 178.360 176.094 -0.158 0.000 1.061 303 V CA 1.459 63.710 62.300 -0.082 0.000 1.064 303 V CB -0.465 31.302 31.823 -0.095 0.000 0.670 303 V HN 0.393 nan 8.190 nan 0.000 0.461 304 M N -0.103 119.281 119.600 -0.360 0.000 2.325 304 M HA 0.073 4.553 4.480 0.001 0.000 0.265 304 M C 2.353 178.298 176.300 -0.592 0.000 1.094 304 M CA 1.298 56.191 55.300 -0.678 0.000 1.161 304 M CB -1.044 30.558 32.600 -1.664 0.000 1.358 304 M HN 0.502 nan 8.290 nan 0.000 0.446 305 I N -0.154 120.153 120.570 -0.438 0.000 2.399 305 I HA -0.217 3.953 4.170 0.001 0.000 0.254 305 I C 2.100 178.259 176.117 0.069 0.000 1.146 305 I CA 1.789 63.040 61.300 -0.082 0.000 1.412 305 I CB -1.201 36.825 38.000 0.044 0.000 1.076 305 I HN 0.400 nan 8.210 nan 0.000 0.432 306 E N 0.095 120.315 120.200 0.034 0.000 2.122 306 E HA -0.171 4.180 4.350 0.001 0.000 0.190 306 E C 2.156 178.892 176.600 0.227 0.000 0.977 306 E CA 0.317 56.780 56.400 0.104 0.000 0.820 306 E CB -0.072 29.650 29.700 0.036 0.000 0.770 306 E HN 0.493 nan 8.360 nan 0.000 0.462 307 Q N -0.154 119.777 119.800 0.218 0.000 2.170 307 Q HA -0.162 4.178 4.340 0.001 0.000 0.203 307 Q C 1.872 178.243 176.000 0.618 0.000 0.976 307 Q CA 1.001 57.055 55.803 0.418 0.000 0.858 307 Q CB -0.244 28.725 28.738 0.385 0.000 0.907 307 Q HN 0.331 nan 8.270 nan 0.000 0.433 308 F N 0.019 120.159 119.950 0.317 0.000 2.098 308 F HA -0.235 4.292 4.527 0.001 0.000 0.294 308 F C 2.224 178.116 175.800 0.153 0.000 1.107 308 F CA 1.258 59.349 58.000 0.152 0.000 1.234 308 F CB -0.724 38.146 39.000 -0.217 0.000 1.002 308 F HN 0.096 nan 8.300 nan 0.000 0.472 309 Y N 1.142 121.463 120.300 0.034 0.000 2.193 309 Y HA -0.301 4.250 4.550 0.001 0.000 0.285 309 Y C 2.732 178.559 175.900 -0.122 0.000 1.166 309 Y CA 2.296 60.355 58.100 -0.067 0.000 1.181 309 Y CB -0.517 37.954 38.460 0.018 0.000 0.976 309 Y HN 0.101 nan 8.280 nan 0.000 0.520 310 R N -1.151 119.427 120.500 0.129 0.000 2.075 310 R HA -0.222 4.118 4.340 0.001 0.000 0.232 310 R C 2.264 178.337 176.300 -0.379 0.000 1.126 310 R CA 1.584 57.704 56.100 0.033 0.000 0.963 310 R CB -0.817 29.662 30.300 0.298 0.000 0.858 310 R HN 0.553 nan 8.270 nan 0.000 0.435 311 Y N 0.735 120.598 120.300 -0.727 0.000 2.165 311 Y HA -0.228 4.323 4.550 0.001 0.000 0.286 311 Y C 1.838 177.261 175.900 -0.794 0.000 1.155 311 Y CA 1.731 59.097 58.100 -1.224 0.000 1.164 311 Y CB -0.263 37.752 38.460 -0.743 0.000 0.978 311 Y HN -0.138 nan 8.280 nan 0.000 0.513 312 V N 0.952 120.427 119.914 -0.732 0.000 2.343 312 V HA -0.327 3.793 4.120 0.001 0.000 0.247 312 V C 2.386 178.216 176.094 -0.440 0.000 1.051 312 V CA 2.111 64.059 62.300 -0.587 0.000 1.036 312 V CB -0.755 30.719 31.823 -0.582 0.000 0.654 312 V HN 0.440 nan 8.190 nan 0.000 0.451 313 Q N 0.389 119.899 119.800 -0.484 0.000 1.990 313 Q HA -0.197 4.144 4.340 0.001 0.000 0.200 313 Q C 2.077 177.886 176.000 -0.319 0.000 0.980 313 Q CA 1.519 57.115 55.803 -0.346 0.000 0.832 313 Q CB -0.585 27.988 28.738 -0.275 0.000 0.897 313 Q HN 0.693 nan 8.270 nan 0.000 0.427 314 E N 0.448 120.423 120.200 -0.374 0.000 2.510 314 E HA -0.108 4.243 4.350 0.001 0.000 0.202 314 E C 0.307 176.650 176.600 -0.428 0.000 1.072 314 E CA 0.378 56.580 56.400 -0.330 0.000 0.883 314 E CB -0.012 29.526 29.700 -0.269 0.000 0.818 314 E HN 0.310 nan 8.360 nan 0.000 0.548 315 N N -0.827 117.548 118.700 -0.541 0.000 2.116 315 N HA 0.049 4.790 4.740 0.001 0.000 0.230 315 N C 0.948 176.184 175.510 -0.456 0.000 1.326 315 N CA -0.168 52.569 53.050 -0.522 0.000 0.867 315 N CB 0.468 38.441 38.487 -0.858 0.000 1.174 315 N HN -0.050 nan 8.380 nan 0.000 0.506 316 R N 1.105 121.385 120.500 -0.366 0.000 2.148 316 R HA 0.044 4.385 4.340 0.001 0.000 0.227 316 R C 1.731 177.785 176.300 -0.410 0.000 1.103 316 R CA 1.324 57.189 56.100 -0.393 0.000 0.983 316 R CB -0.063 30.118 30.300 -0.198 0.000 0.874 316 R HN 0.166 nan 8.270 nan 0.000 0.451 317 A N 1.289 123.929 122.820 -0.300 0.000 1.859 317 A HA -0.212 4.109 4.320 0.001 0.000 0.218 317 A C 0.608 178.038 177.584 -0.257 0.000 1.209 317 A CA 2.028 53.929 52.037 -0.226 0.000 0.639 317 A CB -0.665 18.231 19.000 -0.173 0.000 0.835 317 A HN 0.498 nan 8.150 nan 0.000 0.450 318 D N -2.253 117.972 120.400 -0.292 0.000 2.478 318 D HA 0.450 5.090 4.640 0.001 0.000 0.274 318 D C 1.019 177.055 176.300 -0.439 0.000 1.234 318 D CA 0.508 54.347 54.000 -0.269 0.000 1.069 318 D CB 0.112 40.803 40.800 -0.183 0.000 1.113 318 D HN 0.199 nan 8.370 nan 0.000 0.571 319 G N -0.377 108.232 108.800 -0.318 0.000 3.639 319 G HA2 0.142 4.102 3.960 0.001 0.000 0.279 319 G HA3 0.142 4.102 3.960 0.001 0.000 0.279 319 G C -0.770 174.001 174.900 -0.215 0.000 1.312 319 G CA -0.264 44.630 45.100 -0.343 0.000 1.355 319 G HN 0.477 nan 8.290 nan 0.000 0.595 320 Y N -1.812 118.461 120.300 -0.045 0.000 3.233 320 Y HA -0.282 4.269 4.550 0.001 0.000 0.201 320 Y C 1.602 177.545 175.900 0.072 0.000 1.486 320 Y CA 0.418 58.512 58.100 -0.011 0.000 1.326 320 Y CB -2.387 36.126 38.460 0.088 0.000 1.460 320 Y HN 0.508 nan 8.280 nan 0.000 0.512 321 Q N 0.244 120.081 119.800 0.062 0.000 1.921 321 Q HA -0.125 4.215 4.340 0.001 0.000 0.208 321 Q C 0.514 176.606 176.000 0.153 0.000 0.994 321 Q CA 1.943 57.793 55.803 0.078 0.000 0.857 321 Q CB 0.045 28.791 28.738 0.012 0.000 0.925 321 Q HN 0.548 nan 8.270 nan 0.000 0.421 322 T N 4.295 118.945 114.554 0.161 0.000 2.817 322 T HA 0.135 4.485 4.350 0.001 0.000 0.295 322 T C -2.393 172.519 174.700 0.354 0.000 0.958 322 T CA -1.011 61.223 62.100 0.223 0.000 1.157 322 T CB 0.855 69.852 68.868 0.215 0.000 0.898 322 T HN 0.333 nan 8.240 nan 0.000 0.536 323 P HA -0.105 nan 4.420 nan 0.000 0.265 323 P C 0.946 178.434 177.300 0.313 0.000 1.187 323 P CA -0.410 62.866 63.100 0.293 0.000 0.766 323 P CB 0.754 32.585 31.700 0.219 0.000 0.820 324 W N 4.363 125.644 121.300 -0.032 0.000 2.321 324 W HA -0.229 4.432 4.660 0.001 0.000 0.306 324 W C 1.648 178.226 176.519 0.098 0.000 1.217 324 W CA 2.471 59.687 57.345 -0.216 0.000 1.257 324 W CB -1.093 28.195 29.460 -0.287 0.000 1.145 324 W HN 0.469 nan 8.180 nan 0.000 0.509 325 S N 0.526 116.289 115.700 0.105 0.000 2.419 325 S HA -0.189 4.281 4.470 0.001 0.000 0.235 325 S C 1.698 176.277 174.600 -0.036 0.000 1.019 325 S CA 1.621 59.811 58.200 -0.018 0.000 0.982 325 S CB -0.805 62.470 63.200 0.126 0.000 0.789 325 S HN 0.122 nan 8.310 nan 0.000 0.490 326 V N -0.450 119.504 119.914 0.066 0.000 2.535 326 V HA 0.035 4.155 4.120 0.001 0.000 0.246 326 V C 2.095 178.262 176.094 0.122 0.000 1.045 326 V CA 1.225 63.581 62.300 0.095 0.000 1.058 326 V CB -0.910 31.003 31.823 0.150 0.000 0.689 326 V HN 0.700 nan 8.190 nan 0.000 0.461 327 W N 0.732 122.020 121.300 -0.020 0.000 2.380 327 W HA -0.156 4.504 4.660 0.000 0.000 0.317 327 W C 2.268 178.741 176.519 -0.075 0.000 1.196 327 W CA 1.841 59.193 57.345 0.013 0.000 1.307 327 W CB -0.462 29.079 29.460 0.134 0.000 1.157 327 W HN 0.165 nan 8.180 nan 0.000 0.483 328 L N 1.501 122.554 121.223 -0.284 0.000 2.137 328 L HA -0.318 4.022 4.340 0.001 0.000 0.213 328 L C 2.510 179.151 176.870 -0.381 0.000 1.085 328 L CA 1.848 56.351 54.840 -0.560 0.000 0.760 328 L CB -0.602 40.973 42.059 -0.807 0.000 0.893 328 L HN -0.043 nan 8.230 nan 0.000 0.434 329 K N -0.248 120.005 120.400 -0.244 0.000 2.063 329 K HA -0.157 4.163 4.320 0.001 0.000 0.208 329 K C 2.067 178.557 176.600 -0.184 0.000 1.048 329 K CA 1.863 58.053 56.287 -0.161 0.000 0.928 329 K CB -0.232 32.218 32.500 -0.083 0.000 0.713 329 K HN 0.589 nan 8.250 nan 0.000 0.442 330 S N -0.753 114.830 115.700 -0.195 0.000 2.535 330 S HA 0.019 4.489 4.470 0.001 0.000 0.214 330 S C 0.327 174.581 174.600 -0.577 0.000 0.980 330 S CA -0.094 57.942 58.200 -0.273 0.000 0.907 330 S CB -0.054 63.050 63.200 -0.160 0.000 0.790 330 S HN 0.271 nan 8.310 nan 0.000 0.510 331 H N 2.129 120.803 119.070 -0.661 0.000 2.624 331 H HA 0.416 4.972 4.556 0.001 0.000 0.233 331 H C -2.803 172.133 175.328 -0.654 0.000 1.376 331 H CA -1.788 53.776 56.048 -0.806 0.000 1.137 331 H CB 0.279 29.070 29.762 -1.619 0.000 1.867 331 H HN 0.323 nan 8.280 nan 0.000 0.547 332 P HA 0.020 nan 4.420 nan 0.000 0.266 332 P C 0.081 177.286 177.300 -0.158 0.000 1.186 332 P CA 0.139 63.105 63.100 -0.223 0.000 0.767 332 P CB 1.070 32.675 31.700 -0.159 0.000 0.820 333 A N 3.104 125.859 122.820 -0.109 0.000 2.293 333 A HA 0.531 4.851 4.320 0.001 0.000 0.302 333 A C 0.325 177.881 177.584 -0.046 0.000 1.119 333 A CA -0.505 51.498 52.037 -0.058 0.000 0.823 333 A CB 0.398 19.365 19.000 -0.054 0.000 1.097 333 A HN 0.621 nan 8.150 nan 0.000 0.491 334 K N 1.166 121.551 120.400 -0.025 0.000 2.324 334 K HA 0.725 5.045 4.320 0.001 0.000 0.253 334 K C -0.301 176.299 176.600 -0.000 0.000 0.932 334 K CA -0.378 55.904 56.287 -0.008 0.000 0.799 334 K CB 1.934 34.430 32.500 -0.007 0.000 1.154 334 K HN 0.803 nan 8.250 nan 0.000 0.425 335 A N 4.576 127.410 122.820 0.023 0.000 2.573 335 A HA 0.195 4.515 4.320 0.001 0.000 0.250 335 A C -0.319 177.275 177.584 0.017 0.000 1.049 335 A CA 0.189 52.246 52.037 0.033 0.000 0.767 335 A CB -0.458 18.587 19.000 0.076 0.000 0.965 335 A HN 0.693 nan 8.150 nan 0.000 0.514 336 L N 0.000 121.228 121.223 0.008 0.000 2.949 336 L HA 0.000 4.340 4.340 0.001 0.000 0.249 336 L CA 0.000 54.843 54.840 0.004 0.000 0.813 336 L CB 0.000 42.061 42.059 0.003 0.000 0.961 336 L HN 0.000 nan 8.230 nan 0.000 0.502