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 3pw1_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNQLTAYTLR LGDNCLVLSQ RLGEWCGHAP ELEIDLALAN IGLDLLGQAR DATA SEQUENCE NFLSYAAELA GEGDEDTLAF TRDERQFSNL LLVEQPNGNF ADTIARQYFI DATA SEQUENCE DAWHVALFTR LMESRDPQLA AISAKAIKEA RYHLRFSRGW LERLGNGTDV DATA SEQUENCE SGQKMQQAIN KLWRFTAELF DADEIDIALS EEGIAVDPRT LRAAWEAEVF DATA SEQUENCE AGINEATLNV PQEQAYRTGG KKGLHTEHLG PMLAEMQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.585 174.600 -0.025 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 1 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 2 N N 1.677 120.367 118.700 -0.018 0.000 2.223 2 N HA 0.001 4.742 4.740 0.001 0.000 0.185 2 N C 1.532 177.040 175.510 -0.003 0.000 1.016 2 N CA 1.448 54.489 53.050 -0.015 0.000 0.863 2 N CB -0.188 38.293 38.487 -0.011 0.000 0.983 2 N HN 0.641 nan 8.380 nan 0.000 0.429 3 Q N -0.390 119.412 119.800 0.003 0.000 2.163 3 Q HA -0.003 4.337 4.340 0.001 0.000 0.198 3 Q C 1.886 177.917 176.000 0.051 0.000 0.954 3 Q CA 0.376 56.191 55.803 0.020 0.000 0.851 3 Q CB -0.021 28.719 28.738 0.003 0.000 0.928 3 Q HN 0.163 nan 8.270 nan 0.000 0.459 4 L N 0.963 122.205 121.223 0.032 0.000 2.046 4 L HA -0.137 4.204 4.340 0.001 0.000 0.208 4 L C 2.046 178.950 176.870 0.058 0.000 1.077 4 L CA 1.930 56.810 54.840 0.066 0.000 0.747 4 L CB -0.810 41.265 42.059 0.027 0.000 0.896 4 L HN 0.110 nan 8.230 nan 0.000 0.432 5 T N 0.015 114.559 114.554 -0.016 0.000 2.652 5 T HA -0.220 4.131 4.350 0.001 0.000 0.267 5 T C 1.905 176.601 174.700 -0.007 0.000 1.039 5 T CA 1.656 63.725 62.100 -0.050 0.000 1.153 5 T CB -0.695 68.136 68.868 -0.062 0.000 0.863 5 T HN 0.522 nan 8.240 nan 0.000 0.428 6 A N 0.317 123.148 122.820 0.019 0.000 1.933 6 A HA -0.097 4.224 4.320 0.001 0.000 0.218 6 A C 2.127 179.743 177.584 0.055 0.000 1.175 6 A CA 1.573 53.624 52.037 0.022 0.000 0.628 6 A CB -1.024 17.994 19.000 0.029 0.000 0.814 6 A HN 0.582 nan 8.150 nan 0.000 0.444 7 Y N 1.313 121.602 120.300 -0.017 0.000 2.145 7 Y HA -0.182 4.369 4.550 0.001 0.000 0.286 7 Y C 2.678 178.572 175.900 -0.009 0.000 1.145 7 Y CA 2.308 60.406 58.100 -0.004 0.000 1.148 7 Y CB -0.620 37.853 38.460 0.021 0.000 0.981 7 Y HN 0.326 nan 8.280 nan 0.000 0.507 8 T N 0.738 115.331 114.554 0.065 0.000 2.777 8 T HA -0.165 4.186 4.350 0.001 0.000 0.266 8 T C 1.811 176.476 174.700 -0.057 0.000 1.040 8 T CA 1.301 63.436 62.100 0.059 0.000 1.141 8 T CB -0.629 68.372 68.868 0.222 0.000 0.868 8 T HN 0.224 nan 8.240 nan 0.000 0.444 9 L N 1.464 122.650 121.223 -0.061 0.000 2.042 9 L HA -0.046 4.295 4.340 0.001 0.000 0.210 9 L C 2.503 179.277 176.870 -0.160 0.000 1.076 9 L CA 1.634 56.412 54.840 -0.103 0.000 0.749 9 L CB -0.457 41.536 42.059 -0.109 0.000 0.893 9 L HN 0.114 nan 8.230 nan 0.000 0.432 10 R N -0.898 119.495 120.500 -0.179 0.000 2.073 10 R HA -0.153 4.188 4.340 0.001 0.000 0.234 10 R C 2.240 178.408 176.300 -0.220 0.000 1.134 10 R CA 1.730 57.723 56.100 -0.177 0.000 0.952 10 R CB -0.700 29.492 30.300 -0.179 0.000 0.850 10 R HN 0.377 nan 8.270 nan 0.000 0.433 11 L N -0.225 120.754 121.223 -0.406 0.000 2.083 11 L HA -0.092 4.249 4.340 0.001 0.000 0.209 11 L C 2.620 179.238 176.870 -0.421 0.000 1.083 11 L CA 1.375 55.888 54.840 -0.544 0.000 0.752 11 L CB -0.870 40.488 42.059 -1.169 0.000 0.899 11 L HN 0.375 nan 8.230 nan 0.000 0.433 12 G N -0.231 108.382 108.800 -0.312 0.000 2.418 12 G HA2 -0.248 3.712 3.960 0.001 0.000 0.217 12 G HA3 -0.248 3.712 3.960 0.001 0.000 0.217 12 G C 1.128 176.043 174.900 0.026 0.000 1.158 12 G CA 0.836 45.951 45.100 0.024 0.000 0.771 12 G HN 0.290 nan 8.290 nan 0.000 0.545 13 D N 0.908 121.281 120.400 -0.044 0.000 2.117 13 D HA -0.097 4.544 4.640 0.001 0.000 0.197 13 D C 2.400 178.769 176.300 0.115 0.000 0.987 13 D CA 0.675 54.692 54.000 0.029 0.000 0.829 13 D CB -0.272 40.515 40.800 -0.021 0.000 0.961 13 D HN 0.122 nan 8.370 nan 0.000 0.460 14 N N 0.447 119.189 118.700 0.070 0.000 2.018 14 N HA -0.148 4.593 4.740 0.001 0.000 0.196 14 N C 2.049 177.665 175.510 0.176 0.000 1.043 14 N CA 1.041 54.150 53.050 0.098 0.000 0.856 14 N CB -0.879 37.685 38.487 0.127 0.000 1.042 14 N HN 0.253 nan 8.380 nan 0.000 0.423 15 C N 0.503 119.940 119.300 0.228 0.000 2.425 15 C HA 0.007 4.467 4.460 0.001 0.000 0.277 15 C C 2.786 177.888 174.990 0.186 0.000 1.280 15 C CA -0.111 59.061 59.018 0.257 0.000 1.744 15 C CB -1.233 26.676 27.740 0.282 0.000 1.989 15 C HN 0.396 nan 8.230 nan 0.000 0.491 16 L N 0.984 122.304 121.223 0.162 0.000 2.027 16 L HA -0.065 4.275 4.340 0.001 0.000 0.206 16 L C 2.506 179.457 176.870 0.134 0.000 1.074 16 L CA 1.910 56.837 54.840 0.144 0.000 0.745 16 L CB -0.674 41.477 42.059 0.154 0.000 0.898 16 L HN 0.187 nan 8.230 nan 0.000 0.433 17 V N -0.574 119.422 119.914 0.137 0.000 2.295 17 V HA -0.256 3.864 4.120 0.001 0.000 0.246 17 V C 2.486 178.613 176.094 0.055 0.000 1.049 17 V CA 1.649 63.988 62.300 0.064 0.000 1.024 17 V CB -0.698 31.145 31.823 0.034 0.000 0.648 17 V HN 0.463 nan 8.190 nan 0.000 0.447 18 L N 1.104 122.378 121.223 0.084 0.000 2.046 18 L HA -0.159 4.182 4.340 0.001 0.000 0.208 18 L C 2.756 179.687 176.870 0.100 0.000 1.077 18 L CA 2.482 57.378 54.840 0.093 0.000 0.747 18 L CB -0.821 41.316 42.059 0.129 0.000 0.896 18 L HN 0.547 nan 8.230 nan 0.000 0.432 19 S N -2.013 113.752 115.700 0.108 0.000 2.368 19 S HA -0.234 4.237 4.470 0.001 0.000 0.225 19 S C 1.959 176.613 174.600 0.090 0.000 1.030 19 S CA 0.865 59.124 58.200 0.098 0.000 0.999 19 S CB -0.565 62.696 63.200 0.101 0.000 0.844 19 S HN 0.507 nan 8.310 nan 0.000 0.459 20 Q N 1.266 121.115 119.800 0.082 0.000 2.045 20 Q HA -0.050 4.290 4.340 0.001 0.000 0.206 20 Q C 2.503 178.536 176.000 0.055 0.000 0.991 20 Q CA 1.469 57.311 55.803 0.065 0.000 0.851 20 Q CB -0.492 28.270 28.738 0.040 0.000 0.911 20 Q HN 0.469 nan 8.270 nan 0.000 0.418 21 R N 0.338 120.870 120.500 0.053 0.000 2.080 21 R HA -0.076 4.265 4.340 0.001 0.000 0.236 21 R C 2.482 178.869 176.300 0.145 0.000 1.137 21 R CA 0.969 57.105 56.100 0.060 0.000 0.943 21 R CB -1.112 29.223 30.300 0.058 0.000 0.846 21 R HN 0.326 nan 8.270 nan 0.000 0.431 22 L N -0.412 120.919 121.223 0.180 0.000 2.127 22 L HA -0.115 4.226 4.340 0.001 0.000 0.211 22 L C 2.449 179.456 176.870 0.228 0.000 1.089 22 L CA 1.441 56.431 54.840 0.250 0.000 0.757 22 L CB -0.892 41.248 42.059 0.135 0.000 0.899 22 L HN 0.333 nan 8.230 nan 0.000 0.434 23 G N -0.273 108.611 108.800 0.141 0.000 2.450 23 G HA2 -0.240 3.720 3.960 0.001 0.000 0.220 23 G HA3 -0.240 3.720 3.960 0.001 0.000 0.220 23 G C 1.377 176.346 174.900 0.114 0.000 1.130 23 G CA 0.505 45.673 45.100 0.113 0.000 0.760 23 G HN 0.448 nan 8.290 nan 0.000 0.557 24 E N -0.771 119.476 120.200 0.079 0.000 2.338 24 E HA -0.097 4.254 4.350 0.001 0.000 0.197 24 E C 1.891 178.514 176.600 0.038 0.000 1.007 24 E CA 0.318 56.721 56.400 0.005 0.000 0.849 24 E CB -0.140 29.483 29.700 -0.128 0.000 0.774 24 E HN 0.748 nan 8.360 nan 0.000 0.506 25 W N 0.583 121.947 121.300 0.107 0.000 2.678 25 W HA 0.019 4.680 4.660 0.001 0.000 0.256 25 W C 0.940 177.516 176.519 0.095 0.000 1.280 25 W CA -0.411 57.009 57.345 0.125 0.000 1.345 25 W CB 0.139 29.648 29.460 0.083 0.000 1.118 25 W HN -0.021 nan 8.180 nan 0.000 0.629 26 C N 1.800 121.250 119.300 0.250 0.000 2.616 26 C HA 0.338 4.799 4.460 0.001 0.000 0.402 26 C C 1.712 176.657 174.990 -0.076 0.000 1.436 26 C CA 1.439 60.512 59.018 0.092 0.000 1.521 26 C CB -1.216 26.555 27.740 0.053 0.000 2.413 26 C HN 0.807 nan 8.230 nan 0.000 0.617 27 G N 4.784 113.530 108.800 -0.091 0.000 2.199 27 G HA2 -0.253 3.708 3.960 0.001 0.000 0.254 27 G HA3 -0.253 3.708 3.960 0.001 0.000 0.254 27 G C 0.241 174.976 174.900 -0.276 0.000 0.982 27 G CA 0.826 45.786 45.100 -0.233 0.000 0.632 27 G HN 0.922 nan 8.290 nan 0.000 0.529 28 H N 0.389 119.542 119.070 0.138 0.000 2.755 28 H HA 0.655 5.212 4.556 0.001 0.000 0.273 28 H C 1.580 177.098 175.328 0.318 0.000 1.055 28 H CA 0.216 56.361 56.048 0.162 0.000 1.191 28 H CB 0.767 30.566 29.762 0.063 0.000 1.536 28 H HN 0.665 nan 8.280 nan 0.000 0.529 29 A N 1.898 124.922 122.820 0.340 0.000 2.386 29 A HA 0.160 4.481 4.320 0.001 0.000 0.248 29 A C -0.987 176.562 177.584 -0.059 0.000 1.082 29 A CA -1.140 50.958 52.037 0.101 0.000 0.789 29 A CB 0.321 19.252 19.000 -0.115 0.000 1.025 29 A HN 0.121 nan 8.150 nan 0.000 0.490 30 P HA -0.041 nan 4.420 nan 0.000 0.222 30 P C 0.006 177.201 177.300 -0.175 0.000 1.147 30 P CA 1.233 64.204 63.100 -0.215 0.000 0.790 30 P CB 0.258 31.730 31.700 -0.381 0.000 0.780 31 E N -1.871 118.202 120.200 -0.211 0.000 2.343 31 E HA 0.168 4.519 4.350 0.001 0.000 0.278 31 E C 0.253 176.809 176.600 -0.074 0.000 0.910 31 E CA -0.789 55.544 56.400 -0.111 0.000 0.757 31 E CB 1.951 31.600 29.700 -0.085 0.000 1.218 31 E HN -0.271 nan 8.360 nan 0.000 0.435 32 L N 2.718 123.925 121.223 -0.028 0.000 1.991 32 L HA -0.278 4.062 4.340 0.001 0.000 0.221 32 L C 2.051 178.926 176.870 0.008 0.000 1.079 32 L CA 2.469 57.304 54.840 -0.009 0.000 0.778 32 L CB -0.363 41.698 42.059 0.004 0.000 0.893 32 L HN 0.826 nan 8.230 nan 0.000 0.437 33 E N -0.756 119.467 120.200 0.039 0.000 2.118 33 E HA -0.250 4.101 4.350 0.001 0.000 0.195 33 E C 2.201 178.869 176.600 0.113 0.000 0.992 33 E CA 1.864 58.316 56.400 0.088 0.000 0.804 33 E CB -0.249 29.532 29.700 0.135 0.000 0.741 33 E HN 0.685 nan 8.360 nan 0.000 0.458 34 I N 1.043 121.650 120.570 0.062 0.000 2.202 34 I HA -0.245 3.926 4.170 0.001 0.000 0.242 34 I C 2.433 178.518 176.117 -0.053 0.000 1.091 34 I CA 1.112 62.419 61.300 0.011 0.000 1.368 34 I CB -0.347 37.428 38.000 -0.376 0.000 1.058 34 I HN 0.184 nan 8.210 nan 0.000 0.410 35 D N 1.100 121.455 120.400 -0.075 0.000 2.106 35 D HA -0.185 4.456 4.640 0.001 0.000 0.191 35 D C 2.337 178.622 176.300 -0.025 0.000 0.997 35 D CA 1.546 55.522 54.000 -0.040 0.000 0.834 35 D CB -0.045 40.743 40.800 -0.020 0.000 0.956 35 D HN 0.250 nan 8.370 nan 0.000 0.448 36 L N 0.388 121.603 121.223 -0.013 0.000 2.083 36 L HA -0.169 4.172 4.340 0.001 0.000 0.209 36 L C 2.680 179.524 176.870 -0.044 0.000 1.083 36 L CA 1.156 55.988 54.840 -0.014 0.000 0.752 36 L CB -0.427 41.636 42.059 0.006 0.000 0.899 36 L HN 0.005 nan 8.230 nan 0.000 0.433 37 A N -0.060 122.722 122.820 -0.063 0.000 1.929 37 A HA -0.086 4.235 4.320 0.001 0.000 0.216 37 A C 2.252 179.623 177.584 -0.354 0.000 1.176 37 A CA 0.958 52.876 52.037 -0.199 0.000 0.628 37 A CB -0.475 18.401 19.000 -0.206 0.000 0.816 37 A HN 0.318 nan 8.150 nan 0.000 0.444 38 L N -0.713 120.345 121.223 -0.274 0.000 2.046 38 L HA -0.198 4.143 4.340 0.001 0.000 0.208 38 L C 3.128 179.931 176.870 -0.111 0.000 1.077 38 L CA 1.070 55.776 54.840 -0.224 0.000 0.747 38 L CB -0.574 41.403 42.059 -0.138 0.000 0.896 38 L HN 0.450 nan 8.230 nan 0.000 0.432 39 A N 0.434 123.221 122.820 -0.056 0.000 1.883 39 A HA -0.299 4.022 4.320 0.001 0.000 0.217 39 A C 2.017 179.579 177.584 -0.037 0.000 1.186 39 A CA 2.349 54.376 52.037 -0.017 0.000 0.624 39 A CB -0.876 18.123 19.000 -0.002 0.000 0.822 39 A HN 0.510 nan 8.150 nan 0.000 0.444 40 N N -0.058 118.603 118.700 -0.065 0.000 2.069 40 N HA -0.136 4.605 4.740 0.001 0.000 0.191 40 N C 1.501 176.978 175.510 -0.056 0.000 1.031 40 N CA 2.015 55.034 53.050 -0.053 0.000 0.852 40 N CB -0.369 38.083 38.487 -0.059 0.000 1.018 40 N HN 0.534 nan 8.380 nan 0.000 0.423 41 I N -0.292 120.190 120.570 -0.147 0.000 2.252 41 I HA -0.131 4.039 4.170 0.001 0.000 0.245 41 I C 2.422 178.445 176.117 -0.156 0.000 1.102 41 I CA 1.124 62.260 61.300 -0.272 0.000 1.385 41 I CB -0.828 36.883 38.000 -0.482 0.000 1.064 41 I HN 0.281 nan 8.210 nan 0.000 0.414 42 G N 1.368 110.122 108.800 -0.075 0.000 2.476 42 G HA2 -0.232 3.729 3.960 0.001 0.000 0.218 42 G HA3 -0.232 3.729 3.960 0.001 0.000 0.218 42 G C 1.713 176.632 174.900 0.030 0.000 1.164 42 G CA 0.763 45.866 45.100 0.004 0.000 0.768 42 G HN 0.276 nan 8.290 nan 0.000 0.560 43 L N 0.252 121.487 121.223 0.021 0.000 2.056 43 L HA -0.016 4.324 4.340 0.001 0.000 0.207 43 L C 2.587 179.487 176.870 0.049 0.000 1.078 43 L CA 1.012 55.872 54.840 0.035 0.000 0.749 43 L CB -0.379 41.692 42.059 0.021 0.000 0.901 43 L HN 0.069 nan 8.230 nan 0.000 0.433 44 D N 0.341 120.783 120.400 0.070 0.000 2.106 44 D HA -0.204 4.436 4.640 0.001 0.000 0.191 44 D C 2.337 178.716 176.300 0.133 0.000 0.997 44 D CA 1.415 55.488 54.000 0.123 0.000 0.834 44 D CB -0.286 40.693 40.800 0.298 0.000 0.956 44 D HN 0.234 nan 8.370 nan 0.000 0.448 45 L N -0.010 121.303 121.223 0.150 0.000 2.093 45 L HA -0.132 4.208 4.340 0.001 0.000 0.208 45 L C 2.359 179.309 176.870 0.133 0.000 1.085 45 L CA 0.300 55.243 54.840 0.171 0.000 0.755 45 L CB -0.302 41.863 42.059 0.177 0.000 0.904 45 L HN 0.079 nan 8.230 nan 0.000 0.435 46 L N 0.276 121.559 121.223 0.099 0.000 2.012 46 L HA -0.109 4.232 4.340 0.001 0.000 0.210 46 L C 2.344 179.254 176.870 0.065 0.000 1.073 46 L CA 2.279 57.170 54.840 0.085 0.000 0.748 46 L CB -1.248 40.857 42.059 0.075 0.000 0.891 46 L HN 0.142 nan 8.230 nan 0.000 0.431 47 G N -1.515 107.313 108.800 0.045 0.000 2.418 47 G HA2 -0.285 3.676 3.960 0.001 0.000 0.217 47 G HA3 -0.285 3.676 3.960 0.001 0.000 0.217 47 G C 1.467 176.358 174.900 -0.015 0.000 1.158 47 G CA 0.815 45.920 45.100 0.009 0.000 0.771 47 G HN 0.567 nan 8.290 nan 0.000 0.545 48 Q N 0.145 119.948 119.800 0.006 0.000 2.084 48 Q HA 0.002 4.342 4.340 0.001 0.000 0.202 48 Q C 3.035 179.117 176.000 0.136 0.000 0.978 48 Q CA 1.257 57.056 55.803 -0.007 0.000 0.844 48 Q CB -0.280 28.495 28.738 0.060 0.000 0.898 48 Q HN 0.477 nan 8.270 nan 0.000 0.426 49 A N 1.314 124.242 122.820 0.181 0.000 1.902 49 A HA -0.202 4.119 4.320 0.001 0.000 0.217 49 A C 1.995 179.654 177.584 0.125 0.000 1.181 49 A CA 1.287 53.444 52.037 0.200 0.000 0.623 49 A CB -0.387 18.696 19.000 0.138 0.000 0.818 49 A HN 0.202 nan 8.150 nan 0.000 0.443 50 R N -0.407 120.127 120.500 0.056 0.000 2.115 50 R HA -0.085 4.256 4.340 0.001 0.000 0.230 50 R C 1.663 177.962 176.300 -0.002 0.000 1.111 50 R CA 1.258 57.370 56.100 0.020 0.000 0.976 50 R CB -0.411 29.895 30.300 0.010 0.000 0.870 50 R HN 0.538 nan 8.270 nan 0.000 0.445 51 N N 0.677 119.339 118.700 -0.063 0.000 2.080 51 N HA -0.125 4.616 4.740 0.001 0.000 0.189 51 N C 1.671 177.114 175.510 -0.113 0.000 1.036 51 N CA 1.330 54.281 53.050 -0.164 0.000 0.846 51 N CB -0.498 37.779 38.487 -0.352 0.000 1.015 51 N HN 0.083 nan 8.380 nan 0.000 0.423 52 F N 0.913 120.877 119.950 0.022 0.000 2.134 52 F HA -0.056 4.471 4.527 0.001 0.000 0.299 52 F C 2.107 177.940 175.800 0.055 0.000 1.097 52 F CA 0.517 58.555 58.000 0.064 0.000 1.264 52 F CB -0.639 38.388 39.000 0.045 0.000 1.001 52 F HN -0.044 nan 8.300 nan 0.000 0.479 53 L N -0.661 120.674 121.223 0.187 0.000 2.046 53 L HA -0.187 4.154 4.340 0.001 0.000 0.208 53 L C 2.509 179.413 176.870 0.057 0.000 1.077 53 L CA 1.570 56.452 54.840 0.070 0.000 0.747 53 L CB -1.337 40.721 42.059 -0.003 0.000 0.896 53 L HN -0.017 nan 8.230 nan 0.000 0.432 54 S N -1.854 113.885 115.700 0.065 0.000 2.383 54 S HA -0.237 4.233 4.470 0.001 0.000 0.229 54 S C 1.909 176.583 174.600 0.124 0.000 1.030 54 S CA 1.174 59.413 58.200 0.065 0.000 1.002 54 S CB -0.457 62.770 63.200 0.045 0.000 0.829 54 S HN 0.433 nan 8.310 nan 0.000 0.467 55 Y N 2.352 122.656 120.300 0.007 0.000 2.163 55 Y HA -0.049 4.502 4.550 0.002 0.000 0.288 55 Y C 2.457 178.380 175.900 0.038 0.000 1.136 55 Y CA 0.718 58.831 58.100 0.022 0.000 1.147 55 Y CB -1.138 37.342 38.460 0.033 0.000 0.987 55 Y HN 0.200 nan 8.280 nan 0.000 0.509 56 A N 0.358 123.172 122.820 -0.010 0.000 1.948 56 A HA -0.178 4.143 4.320 0.001 0.000 0.220 56 A C 2.451 179.978 177.584 -0.095 0.000 1.177 56 A CA 2.239 54.216 52.037 -0.101 0.000 0.636 56 A CB -1.430 17.551 19.000 -0.032 0.000 0.815 56 A HN 0.572 nan 8.150 nan 0.000 0.449 57 A N -0.517 122.278 122.820 -0.042 0.000 1.929 57 A HA -0.095 4.226 4.320 0.001 0.000 0.216 57 A C 1.908 179.474 177.584 -0.031 0.000 1.176 57 A CA 1.419 53.437 52.037 -0.032 0.000 0.628 57 A CB -0.412 18.582 19.000 -0.010 0.000 0.816 57 A HN 0.641 nan 8.150 nan 0.000 0.444 58 E N -0.032 120.156 120.200 -0.019 0.000 2.051 58 E HA -0.160 4.191 4.350 0.001 0.000 0.192 58 E C 1.928 178.490 176.600 -0.064 0.000 0.991 58 E CA 1.251 57.649 56.400 -0.003 0.000 0.799 58 E CB -0.325 29.429 29.700 0.090 0.000 0.748 58 E HN 0.610 nan 8.360 nan 0.000 0.449 59 L N 0.572 121.687 121.223 -0.179 0.000 2.046 59 L HA -0.187 4.154 4.340 0.001 0.000 0.208 59 L C 2.512 179.316 176.870 -0.109 0.000 1.077 59 L CA 1.133 55.853 54.840 -0.201 0.000 0.747 59 L CB -0.374 41.470 42.059 -0.358 0.000 0.896 59 L HN 0.140 nan 8.230 nan 0.000 0.432 60 A N -0.629 122.136 122.820 -0.092 0.000 2.067 60 A HA 0.150 4.471 4.320 0.001 0.000 0.217 60 A C 1.878 179.440 177.584 -0.037 0.000 1.156 60 A CA 0.966 52.968 52.037 -0.058 0.000 0.683 60 A CB -0.577 18.391 19.000 -0.054 0.000 0.808 60 A HN 0.539 nan 8.150 nan 0.000 0.455 61 G N -0.508 108.273 108.800 -0.032 0.000 2.143 61 G HA2 -0.242 3.719 3.960 0.001 0.000 0.248 61 G HA3 -0.242 3.719 3.960 0.001 0.000 0.248 61 G C -0.143 174.751 174.900 -0.010 0.000 0.991 61 G CA 0.763 45.853 45.100 -0.016 0.000 0.689 61 G HN 1.248 nan 8.290 nan 0.000 0.522 62 E N -1.863 118.330 120.200 -0.012 0.000 2.407 62 E HA 0.611 4.962 4.350 0.001 0.000 0.279 62 E C 0.646 177.242 176.600 -0.007 0.000 1.012 62 E CA -0.490 55.906 56.400 -0.006 0.000 0.800 62 E CB 1.239 30.935 29.700 -0.006 0.000 1.276 62 E HN 1.805 nan 8.360 nan 0.000 0.452 63 G N 1.462 110.263 108.800 0.001 0.000 2.645 63 G HA2 -0.027 3.933 3.960 0.001 0.000 0.246 63 G HA3 -0.027 3.933 3.960 0.001 0.000 0.246 63 G C -0.656 174.246 174.900 0.005 0.000 1.322 63 G CA 0.706 45.808 45.100 0.004 0.000 0.898 63 G HN 1.244 nan 8.290 nan 0.000 0.573 64 D N -3.369 117.033 120.400 0.004 0.000 2.851 64 D HA 0.419 5.059 4.640 0.001 0.000 0.339 64 D C 0.820 177.116 176.300 -0.007 0.000 1.347 64 D CA 0.145 54.149 54.000 0.007 0.000 0.888 64 D CB -0.150 40.662 40.800 0.021 0.000 1.431 64 D HN 0.535 nan 8.370 nan 0.000 0.509 65 E N -0.644 119.554 120.200 -0.003 0.000 2.172 65 E HA -0.301 4.049 4.350 0.001 0.000 0.213 65 E C 0.614 177.171 176.600 -0.072 0.000 1.051 65 E CA 2.377 58.761 56.400 -0.027 0.000 0.860 65 E CB -0.090 29.612 29.700 0.003 0.000 0.755 65 E HN 0.408 nan 8.360 nan 0.000 0.462 66 D N -1.358 119.046 120.400 0.007 0.000 2.162 66 D HA -0.090 4.551 4.640 0.001 0.000 0.205 66 D C 2.162 178.510 176.300 0.081 0.000 0.964 66 D CA 1.780 55.833 54.000 0.090 0.000 0.847 66 D CB -0.641 40.306 40.800 0.244 0.000 0.988 66 D HN 0.307 nan 8.370 nan 0.000 0.480 67 T N -0.412 114.178 114.554 0.058 0.000 2.720 67 T HA -0.138 4.213 4.350 0.001 0.000 0.268 67 T C 2.236 176.932 174.700 -0.007 0.000 1.037 67 T CA 0.872 63.000 62.100 0.048 0.000 1.144 67 T CB -0.667 68.218 68.868 0.030 0.000 0.864 67 T HN 0.109 nan 8.240 nan 0.000 0.444 68 L N 0.768 121.948 121.223 -0.071 0.000 2.109 68 L HA 0.114 4.455 4.340 0.001 0.000 0.207 68 L C 3.343 180.096 176.870 -0.195 0.000 1.086 68 L CA 1.153 55.911 54.840 -0.136 0.000 0.760 68 L CB -0.717 41.255 42.059 -0.146 0.000 0.910 68 L HN 0.410 nan 8.230 nan 0.000 0.437 69 A N -0.431 122.199 122.820 -0.318 0.000 1.897 69 A HA -0.103 4.218 4.320 0.001 0.000 0.215 69 A C 1.669 179.038 177.584 -0.359 0.000 1.181 69 A CA 1.397 53.115 52.037 -0.531 0.000 0.620 69 A CB -0.324 17.966 19.000 -1.184 0.000 0.821 69 A HN 0.380 nan 8.150 nan 0.000 0.443 70 F N -0.950 119.071 119.950 0.118 0.000 2.724 70 F HA 0.143 4.670 4.527 0.001 0.000 0.306 70 F C 2.016 177.868 175.800 0.086 0.000 1.100 70 F CA 0.897 58.955 58.000 0.097 0.000 1.255 70 F CB -0.004 39.032 39.000 0.059 0.000 1.072 70 F HN 0.235 nan 8.300 nan 0.000 0.589 71 T N -2.782 111.896 114.554 0.207 0.000 3.044 71 T HA 0.301 4.651 4.350 0.001 0.000 0.260 71 T C 0.732 175.507 174.700 0.124 0.000 1.019 71 T CA -0.234 61.953 62.100 0.146 0.000 0.921 71 T CB 0.075 69.007 68.868 0.106 0.000 1.053 71 T HN -0.076 nan 8.240 nan 0.000 0.533 72 R N 2.467 123.065 120.500 0.163 0.000 2.349 72 R HA 0.494 4.834 4.340 0.001 0.000 0.299 72 R C -0.456 176.001 176.300 0.262 0.000 1.027 72 R CA -0.546 55.668 56.100 0.191 0.000 0.958 72 R CB 0.799 31.190 30.300 0.152 0.000 1.047 72 R HN 0.546 nan 8.270 nan 0.000 0.468 73 D N 0.053 120.560 120.400 0.178 0.000 2.539 73 D HA 0.004 4.644 4.640 0.001 0.000 0.276 73 D C 0.672 177.054 176.300 0.138 0.000 1.206 73 D CA -0.647 53.419 54.000 0.109 0.000 1.081 73 D CB 0.415 41.252 40.800 0.061 0.000 1.142 73 D HN 0.526 nan 8.370 nan 0.000 0.595 74 E N -0.322 119.889 120.200 0.017 0.000 2.097 74 E HA -0.314 4.037 4.350 0.001 0.000 0.196 74 E C 1.826 178.511 176.600 0.142 0.000 1.000 74 E CA 1.091 57.471 56.400 -0.033 0.000 0.804 74 E CB -0.550 29.108 29.700 -0.070 0.000 0.740 74 E HN 0.525 nan 8.360 nan 0.000 0.454 75 R N 0.998 121.588 120.500 0.149 0.000 2.280 75 R HA -0.062 4.279 4.340 0.001 0.000 0.207 75 R C 1.531 177.930 176.300 0.165 0.000 1.043 75 R CA 1.186 57.385 56.100 0.165 0.000 1.006 75 R CB -0.157 30.201 30.300 0.098 0.000 0.885 75 R HN 0.297 nan 8.270 nan 0.000 0.467 76 Q N -0.128 119.780 119.800 0.179 0.000 2.384 76 Q HA 0.182 4.523 4.340 0.001 0.000 0.207 76 Q C -0.503 175.561 176.000 0.107 0.000 0.904 76 Q CA -0.083 55.792 55.803 0.119 0.000 0.933 76 Q CB 0.340 29.126 28.738 0.080 0.000 1.077 76 Q HN 0.130 nan 8.270 nan 0.000 0.522 77 F N 0.951 120.926 119.950 0.041 0.000 2.399 77 F HA 0.054 4.582 4.527 0.001 0.000 0.342 77 F C 0.911 176.824 175.800 0.188 0.000 1.106 77 F CA -0.109 57.910 58.000 0.032 0.000 1.196 77 F CB 1.335 40.260 39.000 -0.126 0.000 1.163 77 F HN -0.130 nan 8.300 nan 0.000 0.547 78 S N 1.681 117.497 115.700 0.193 0.000 2.809 78 S HA 0.152 4.622 4.470 0.001 0.000 0.248 78 S C -0.267 174.402 174.600 0.114 0.000 1.071 78 S CA -0.932 57.357 58.200 0.149 0.000 1.059 78 S CB -0.835 62.380 63.200 0.025 0.000 0.923 78 S HN 0.628 nan 8.310 nan 0.000 0.516 79 N N 1.771 120.603 118.700 0.221 0.000 2.453 79 N HA 0.176 4.916 4.740 0.001 0.000 0.253 79 N C -0.086 175.450 175.510 0.045 0.000 1.252 79 N CA -0.441 52.678 53.050 0.115 0.000 0.917 79 N CB 0.614 39.192 38.487 0.152 0.000 1.117 79 N HN 0.294 nan 8.380 nan 0.000 0.442 80 L N 0.890 122.050 121.223 -0.105 0.000 2.483 80 L HA -0.028 4.313 4.340 0.001 0.000 0.276 80 L C 1.995 178.778 176.870 -0.145 0.000 1.213 80 L CA -0.290 54.428 54.840 -0.204 0.000 0.843 80 L CB 0.290 42.104 42.059 -0.408 0.000 1.107 80 L HN 0.483 nan 8.230 nan 0.000 0.487 81 L N 1.893 123.018 121.223 -0.162 0.000 2.201 81 L HA -0.197 4.144 4.340 0.001 0.000 0.212 81 L C 2.185 178.800 176.870 -0.425 0.000 1.105 81 L CA 0.556 55.262 54.840 -0.223 0.000 0.775 81 L CB -0.319 41.633 42.059 -0.179 0.000 0.913 81 L HN 0.638 nan 8.230 nan 0.000 0.440 82 L N 0.344 121.371 121.223 -0.327 0.000 2.042 82 L HA -0.183 4.158 4.340 0.001 0.000 0.210 82 L C 2.504 179.257 176.870 -0.196 0.000 1.076 82 L CA 1.972 56.660 54.840 -0.253 0.000 0.749 82 L CB -0.379 41.610 42.059 -0.117 0.000 0.893 82 L HN 0.209 nan 8.230 nan 0.000 0.432 83 V N -1.961 117.857 119.914 -0.160 0.000 2.809 83 V HA -0.133 3.988 4.120 0.001 0.000 0.256 83 V C 2.063 178.103 176.094 -0.090 0.000 1.080 83 V CA 1.456 63.705 62.300 -0.085 0.000 1.102 83 V CB -1.210 30.587 31.823 -0.042 0.000 0.705 83 V HN 0.763 nan 8.190 nan 0.000 0.475 84 E N -0.183 119.937 120.200 -0.134 0.000 2.489 84 E HA 0.014 4.365 4.350 0.001 0.000 0.193 84 E C 0.440 176.942 176.600 -0.164 0.000 1.057 84 E CA -0.398 55.929 56.400 -0.121 0.000 0.866 84 E CB -0.137 29.507 29.700 -0.094 0.000 0.916 84 E HN 0.578 nan 8.360 nan 0.000 0.500 85 Q N 2.348 122.003 119.800 -0.242 0.000 2.386 85 Q HA 0.154 4.495 4.340 0.001 0.000 0.282 85 Q C -2.109 173.718 176.000 -0.289 0.000 1.050 85 Q CA -1.960 53.652 55.803 -0.319 0.000 0.918 85 Q CB -0.026 28.573 28.738 -0.232 0.000 1.266 85 Q HN 0.162 nan 8.270 nan 0.000 0.423 86 P HA 0.063 nan 4.420 nan 0.000 0.272 86 P C 0.419 177.650 177.300 -0.116 0.000 1.230 86 P CA -0.297 62.642 63.100 -0.268 0.000 0.788 86 P CB 0.596 32.120 31.700 -0.293 0.000 0.949 87 N N 0.473 119.122 118.700 -0.085 0.000 2.149 87 N HA -0.116 4.624 4.740 0.001 0.000 0.188 87 N C 1.437 177.008 175.510 0.101 0.000 1.019 87 N CA 1.669 54.741 53.050 0.037 0.000 0.857 87 N CB -0.999 37.374 38.487 -0.190 0.000 0.997 87 N HN 0.706 nan 8.380 nan 0.000 0.426 88 G N 1.106 109.901 108.800 -0.008 0.000 2.582 88 G HA2 -0.377 3.584 3.960 0.001 0.000 0.288 88 G HA3 -0.377 3.584 3.960 0.001 0.000 0.288 88 G C 0.064 175.038 174.900 0.123 0.000 1.247 88 G CA 0.583 45.706 45.100 0.037 0.000 0.972 88 G HN 0.637 nan 8.290 nan 0.000 0.557 89 N N -0.377 118.429 118.700 0.177 0.000 2.405 89 N HA 0.515 5.256 4.740 0.001 0.000 0.269 89 N C 1.007 176.775 175.510 0.431 0.000 1.249 89 N CA 0.078 53.298 53.050 0.284 0.000 0.974 89 N CB 0.029 38.624 38.487 0.180 0.000 1.204 89 N HN 0.601 nan 8.380 nan 0.000 0.565 90 F N -0.071 120.011 119.950 0.221 0.000 2.154 90 F HA -0.108 4.420 4.527 0.001 0.000 0.301 90 F C 2.178 177.938 175.800 -0.066 0.000 1.087 90 F CA 1.697 59.663 58.000 -0.057 0.000 1.274 90 F CB -0.904 37.943 39.000 -0.254 0.000 1.009 90 F HN 0.610 nan 8.300 nan 0.000 0.485 91 A N 0.000 122.778 122.820 -0.071 0.000 1.877 91 A HA -0.192 4.129 4.320 0.001 0.000 0.216 91 A C 2.088 179.594 177.584 -0.131 0.000 1.186 91 A CA 1.886 53.826 52.037 -0.163 0.000 0.620 91 A CB -1.047 17.935 19.000 -0.029 0.000 0.822 91 A HN 0.408 nan 8.150 nan 0.000 0.443 92 D N -0.635 119.761 120.400 -0.007 0.000 2.123 92 D HA -0.108 4.533 4.640 0.001 0.000 0.196 92 D C 1.953 178.259 176.300 0.011 0.000 0.992 92 D CA 1.873 55.890 54.000 0.029 0.000 0.833 92 D CB -0.596 40.253 40.800 0.082 0.000 0.954 92 D HN 0.393 nan 8.370 nan 0.000 0.455 93 T N 1.177 115.753 114.554 0.037 0.000 2.777 93 T HA -0.062 4.289 4.350 0.001 0.000 0.266 93 T C 1.972 176.589 174.700 -0.138 0.000 1.040 93 T CA 0.225 62.353 62.100 0.046 0.000 1.141 93 T CB 0.076 69.085 68.868 0.235 0.000 0.868 93 T HN 0.046 nan 8.240 nan 0.000 0.444 94 I N 1.765 122.109 120.570 -0.376 0.000 2.226 94 I HA -0.115 4.056 4.170 0.001 0.000 0.245 94 I C 2.866 178.849 176.117 -0.223 0.000 1.100 94 I CA 1.084 62.149 61.300 -0.391 0.000 1.374 94 I CB -1.592 36.023 38.000 -0.641 0.000 1.057 94 I HN 0.171 nan 8.210 nan 0.000 0.413 95 A N 0.589 123.260 122.820 -0.249 0.000 1.877 95 A HA -0.246 4.074 4.320 0.001 0.000 0.216 95 A C 2.560 179.848 177.584 -0.495 0.000 1.186 95 A CA 1.805 53.603 52.037 -0.398 0.000 0.620 95 A CB -0.689 18.137 19.000 -0.290 0.000 0.822 95 A HN 0.349 nan 8.150 nan 0.000 0.443 96 R N -1.030 119.363 120.500 -0.178 0.000 2.083 96 R HA -0.228 4.113 4.340 0.001 0.000 0.237 96 R C 2.418 178.739 176.300 0.034 0.000 1.137 96 R CA 2.014 58.101 56.100 -0.022 0.000 0.951 96 R CB -0.288 30.033 30.300 0.036 0.000 0.851 96 R HN 0.522 nan 8.270 nan 0.000 0.434 97 Q N -0.385 119.442 119.800 0.044 0.000 2.050 97 Q HA -0.218 4.123 4.340 0.001 0.000 0.202 97 Q C 1.761 177.884 176.000 0.206 0.000 0.980 97 Q CA 1.956 57.840 55.803 0.135 0.000 0.840 97 Q CB -0.612 28.222 28.738 0.160 0.000 0.898 97 Q HN 0.481 nan 8.270 nan 0.000 0.424 98 Y N -0.286 120.020 120.300 0.009 0.000 2.145 98 Y HA -0.228 4.322 4.550 0.001 0.000 0.286 98 Y C 1.613 177.668 175.900 0.258 0.000 1.145 98 Y CA 1.616 59.756 58.100 0.067 0.000 1.148 98 Y CB -0.485 37.935 38.460 -0.067 0.000 0.981 98 Y HN 0.141 nan 8.280 nan 0.000 0.507 99 F N -0.594 119.451 119.950 0.159 0.000 2.126 99 F HA -0.192 4.336 4.527 0.001 0.000 0.299 99 F C 2.388 178.369 175.800 0.301 0.000 1.096 99 F CA 1.047 59.206 58.000 0.264 0.000 1.255 99 F CB -1.371 37.853 39.000 0.374 0.000 0.997 99 F HN 0.147 nan 8.300 nan 0.000 0.479 100 I N -0.009 120.753 120.570 0.321 0.000 2.480 100 I HA -0.168 4.003 4.170 0.001 0.000 0.251 100 I C 1.886 178.099 176.117 0.160 0.000 1.124 100 I CA 1.138 62.518 61.300 0.133 0.000 1.444 100 I CB -0.510 37.470 38.000 -0.033 0.000 1.098 100 I HN -0.112 nan 8.210 nan 0.000 0.428 101 D N 0.852 121.397 120.400 0.243 0.000 2.097 101 D HA -0.168 4.473 4.640 0.001 0.000 0.195 101 D C 2.278 178.727 176.300 0.249 0.000 0.989 101 D CA 1.581 55.773 54.000 0.321 0.000 0.827 101 D CB -0.395 40.613 40.800 0.346 0.000 0.966 101 D HN 0.412 nan 8.370 nan 0.000 0.456 102 A N 0.086 122.986 122.820 0.134 0.000 1.908 102 A HA -0.179 4.142 4.320 0.001 0.000 0.218 102 A C 2.170 179.943 177.584 0.315 0.000 1.181 102 A CA 1.484 53.558 52.037 0.063 0.000 0.627 102 A CB -1.207 17.588 19.000 -0.341 0.000 0.818 102 A HN 0.404 nan 8.150 nan 0.000 0.445 103 W N 0.029 121.499 121.300 0.283 0.000 2.381 103 W HA -0.159 4.502 4.660 0.001 0.000 0.301 103 W C 2.214 178.733 176.519 -0.001 0.000 1.205 103 W CA 2.055 59.495 57.345 0.159 0.000 1.285 103 W CB -0.482 28.933 29.460 -0.074 0.000 1.133 103 W HN 0.591 nan 8.180 nan 0.000 0.521 104 H N -1.545 117.573 119.070 0.081 0.000 2.321 104 H HA -0.206 4.351 4.556 0.001 0.000 0.300 104 H C 2.238 177.401 175.328 -0.275 0.000 1.087 104 H CA 1.957 57.832 56.048 -0.288 0.000 1.319 104 H CB -0.333 29.495 29.762 0.110 0.000 1.379 104 H HN -0.069 nan 8.280 nan 0.000 0.501 105 V N 0.961 120.953 119.914 0.130 0.000 2.252 105 V HA -0.347 3.774 4.120 0.001 0.000 0.249 105 V C 2.667 178.765 176.094 0.007 0.000 1.056 105 V CA 1.887 64.250 62.300 0.105 0.000 1.022 105 V CB -0.956 30.934 31.823 0.111 0.000 0.641 105 V HN 0.575 nan 8.190 nan 0.000 0.445 106 A N -0.451 122.346 122.820 -0.040 0.000 1.908 106 A HA -0.214 4.107 4.320 0.001 0.000 0.218 106 A C 2.167 179.643 177.584 -0.180 0.000 1.181 106 A CA 2.279 54.272 52.037 -0.073 0.000 0.627 106 A CB -0.602 18.384 19.000 -0.023 0.000 0.818 106 A HN 0.485 nan 8.150 nan 0.000 0.445 107 L N -1.520 119.451 121.223 -0.420 0.000 1.988 107 L HA -0.053 4.288 4.340 0.001 0.000 0.207 107 L C 2.147 178.866 176.870 -0.251 0.000 1.071 107 L CA 2.097 56.614 54.840 -0.537 0.000 0.744 107 L CB -0.746 40.638 42.059 -1.125 0.000 0.893 107 L HN 0.300 nan 8.230 nan 0.000 0.433 108 F N -0.062 119.836 119.950 -0.087 0.000 2.293 108 F HA -0.097 4.431 4.527 0.001 0.000 0.300 108 F C 2.469 178.260 175.800 -0.014 0.000 1.086 108 F CA 1.290 59.276 58.000 -0.023 0.000 1.375 108 F CB -1.831 37.165 39.000 -0.007 0.000 1.045 108 F HN 0.087 nan 8.300 nan 0.000 0.516 109 T N -0.237 114.400 114.554 0.140 0.000 2.684 109 T HA -0.222 4.129 4.350 0.001 0.000 0.267 109 T C 2.176 176.912 174.700 0.059 0.000 1.036 109 T CA 1.666 63.814 62.100 0.079 0.000 1.148 109 T CB -0.204 68.689 68.868 0.043 0.000 0.863 109 T HN 0.172 nan 8.240 nan 0.000 0.436 110 R N -0.099 120.423 120.500 0.036 0.000 2.093 110 R HA 0.156 4.497 4.340 0.001 0.000 0.224 110 R C 2.253 178.589 176.300 0.060 0.000 1.101 110 R CA 0.487 56.604 56.100 0.029 0.000 0.979 110 R CB -0.405 29.895 30.300 -0.001 0.000 0.877 110 R HN 0.165 nan 8.270 nan 0.000 0.441 111 L N 1.444 122.730 121.223 0.104 0.000 2.201 111 L HA -0.061 4.280 4.340 0.001 0.000 0.212 111 L C 1.719 178.667 176.870 0.129 0.000 1.105 111 L CA 1.487 56.421 54.840 0.157 0.000 0.775 111 L CB -0.293 41.933 42.059 0.278 0.000 0.913 111 L HN 0.216 nan 8.230 nan 0.000 0.440 112 M N -2.771 116.890 119.600 0.103 0.000 2.752 112 M HA 0.073 4.554 4.480 0.001 0.000 0.214 112 M C 0.376 176.696 176.300 0.033 0.000 1.123 112 M CA 1.080 56.411 55.300 0.052 0.000 1.017 112 M CB -0.386 32.234 32.600 0.032 0.000 1.785 112 M HN 0.170 nan 8.290 nan 0.000 0.499 113 E N 0.234 120.459 120.200 0.041 0.000 2.759 113 E HA 0.182 4.532 4.350 0.001 0.000 0.220 113 E C -0.124 176.493 176.600 0.029 0.000 0.974 113 E CA -0.281 56.135 56.400 0.026 0.000 1.148 113 E CB 0.967 30.680 29.700 0.022 0.000 1.059 113 E HN 0.507 nan 8.360 nan 0.000 0.493 114 S N 0.733 116.459 115.700 0.045 0.000 2.568 114 S HA 0.043 4.514 4.470 0.001 0.000 0.282 114 S C 1.199 175.817 174.600 0.030 0.000 1.338 114 S CA -0.104 58.124 58.200 0.047 0.000 1.045 114 S CB 0.688 63.939 63.200 0.085 0.000 0.873 114 S HN 0.243 nan 8.310 nan 0.000 0.516 115 R N 1.538 122.052 120.500 0.024 0.000 2.280 115 R HA 0.033 4.374 4.340 0.001 0.000 0.207 115 R C 0.294 176.610 176.300 0.027 0.000 1.043 115 R CA 0.455 56.566 56.100 0.018 0.000 1.006 115 R CB -0.141 30.166 30.300 0.012 0.000 0.885 115 R HN 0.671 nan 8.270 nan 0.000 0.467 116 D N 1.557 121.984 120.400 0.046 0.000 2.339 116 D HA 0.054 4.694 4.640 0.001 0.000 0.241 116 D C -1.588 174.719 176.300 0.012 0.000 1.183 116 D CA -2.059 51.977 54.000 0.060 0.000 0.859 116 D CB 1.709 42.588 40.800 0.131 0.000 1.067 116 D HN -0.057 nan 8.370 nan 0.000 0.484 117 P HA -0.175 nan 4.420 nan 0.000 0.216 117 P C 1.073 178.298 177.300 -0.126 0.000 1.150 117 P CA 1.182 64.249 63.100 -0.056 0.000 0.837 117 P CB 0.545 32.216 31.700 -0.049 0.000 0.786 118 Q N -0.368 119.298 119.800 -0.223 0.000 2.079 118 Q HA -0.050 4.291 4.340 0.001 0.000 0.200 118 Q C 2.466 178.254 176.000 -0.354 0.000 0.974 118 Q CA 1.213 56.748 55.803 -0.447 0.000 0.840 118 Q CB -0.961 27.130 28.738 -1.078 0.000 0.898 118 Q HN 0.223 nan 8.270 nan 0.000 0.430 119 L N -0.324 120.798 121.223 -0.168 0.000 2.093 119 L HA -0.162 4.179 4.340 0.001 0.000 0.208 119 L C 2.306 179.182 176.870 0.010 0.000 1.085 119 L CA 0.949 55.807 54.840 0.031 0.000 0.755 119 L CB -0.585 41.615 42.059 0.236 0.000 0.904 119 L HN 0.259 nan 8.230 nan 0.000 0.435 120 A N 0.007 122.818 122.820 -0.014 0.000 1.902 120 A HA -0.179 4.142 4.320 0.001 0.000 0.217 120 A C 2.525 180.063 177.584 -0.076 0.000 1.181 120 A CA 1.738 53.765 52.037 -0.018 0.000 0.623 120 A CB -0.680 18.311 19.000 -0.015 0.000 0.818 120 A HN 0.405 nan 8.150 nan 0.000 0.443 121 A N 0.109 122.854 122.820 -0.124 0.000 1.858 121 A HA -0.110 4.210 4.320 0.001 0.000 0.216 121 A C 2.111 179.568 177.584 -0.213 0.000 1.190 121 A CA 1.575 53.519 52.037 -0.155 0.000 0.617 121 A CB -0.725 18.173 19.000 -0.169 0.000 0.827 121 A HN 0.492 nan 8.150 nan 0.000 0.443 122 I N 0.103 120.497 120.570 -0.292 0.000 2.194 122 I HA -0.292 3.879 4.170 0.001 0.000 0.246 122 I C 2.632 178.486 176.117 -0.438 0.000 1.093 122 I CA 1.717 62.749 61.300 -0.447 0.000 1.355 122 I CB -0.283 37.284 38.000 -0.722 0.000 1.046 122 I HN 0.241 nan 8.210 nan 0.000 0.413 123 S N 0.459 115.987 115.700 -0.285 0.000 2.406 123 S HA -0.051 4.420 4.470 0.001 0.000 0.228 123 S C 2.217 176.688 174.600 -0.216 0.000 1.020 123 S CA 1.054 59.095 58.200 -0.265 0.000 0.965 123 S CB -0.263 62.971 63.200 0.057 0.000 0.798 123 S HN 0.543 nan 8.310 nan 0.000 0.488 124 A N 1.984 124.716 122.820 -0.145 0.000 1.969 124 A HA -0.080 4.241 4.320 0.001 0.000 0.218 124 A C 2.033 179.542 177.584 -0.126 0.000 1.169 124 A CA 1.109 53.086 52.037 -0.099 0.000 0.635 124 A CB -0.249 18.705 19.000 -0.077 0.000 0.810 124 A HN 0.402 nan 8.150 nan 0.000 0.445 125 K N -0.416 119.872 120.400 -0.186 0.000 2.137 125 K HA 0.117 4.437 4.320 0.001 0.000 0.202 125 K C 2.282 178.749 176.600 -0.221 0.000 1.052 125 K CA 0.931 57.109 56.287 -0.181 0.000 0.961 125 K CB -0.266 32.118 32.500 -0.194 0.000 0.741 125 K HN 0.387 nan 8.250 nan 0.000 0.452 126 A N 1.806 124.404 122.820 -0.370 0.000 1.930 126 A HA -0.135 4.186 4.320 0.001 0.000 0.217 126 A C 2.128 179.544 177.584 -0.279 0.000 1.175 126 A CA 0.981 52.715 52.037 -0.506 0.000 0.627 126 A CB -0.415 17.837 19.000 -1.247 0.000 0.815 126 A HN 0.205 nan 8.150 nan 0.000 0.443 127 I N 0.141 120.615 120.570 -0.159 0.000 2.286 127 I HA -0.221 3.950 4.170 0.001 0.000 0.248 127 I C 2.104 178.245 176.117 0.040 0.000 1.115 127 I CA 1.633 62.966 61.300 0.054 0.000 1.392 127 I CB -0.302 37.749 38.000 0.087 0.000 1.065 127 I HN 0.288 nan 8.210 nan 0.000 0.418 128 K N 0.205 120.607 120.400 0.003 0.000 2.032 128 K HA -0.211 4.110 4.320 0.001 0.000 0.209 128 K C 1.972 178.630 176.600 0.098 0.000 1.048 128 K CA 2.051 58.376 56.287 0.063 0.000 0.927 128 K CB -0.326 32.189 32.500 0.024 0.000 0.712 128 K HN 0.464 nan 8.250 nan 0.000 0.441 129 E N 0.740 120.911 120.200 -0.048 0.000 2.072 129 E HA -0.129 4.222 4.350 0.001 0.000 0.190 129 E C 2.128 178.453 176.600 -0.459 0.000 0.982 129 E CA 0.921 57.204 56.400 -0.195 0.000 0.803 129 E CB -0.133 29.451 29.700 -0.194 0.000 0.755 129 E HN 0.333 nan 8.360 nan 0.000 0.453 130 A N 1.688 124.359 122.820 -0.249 0.000 1.933 130 A HA -0.202 4.119 4.320 0.001 0.000 0.218 130 A C 2.055 179.676 177.584 0.062 0.000 1.175 130 A CA 1.250 53.242 52.037 -0.074 0.000 0.628 130 A CB -0.406 18.756 19.000 0.270 0.000 0.814 130 A HN 0.074 nan 8.150 nan 0.000 0.444 131 R N -1.877 118.668 120.500 0.075 0.000 2.091 131 R HA -0.179 4.162 4.340 0.001 0.000 0.238 131 R C 1.975 178.300 176.300 0.043 0.000 1.136 131 R CA 1.872 58.005 56.100 0.055 0.000 0.959 131 R CB -0.515 29.786 30.300 0.002 0.000 0.856 131 R HN 0.705 nan 8.270 nan 0.000 0.437 132 Y N -0.125 120.193 120.300 0.030 0.000 2.200 132 Y HA -0.175 4.376 4.550 0.001 0.000 0.290 132 Y C 2.314 178.375 175.900 0.268 0.000 1.137 132 Y CA 1.599 59.769 58.100 0.117 0.000 1.163 132 Y CB -0.338 38.176 38.460 0.090 0.000 0.988 132 Y HN 0.256 nan 8.280 nan 0.000 0.518 133 H N -1.319 117.956 119.070 0.342 0.000 2.352 133 H HA -0.211 4.346 4.556 0.001 0.000 0.299 133 H C 2.077 177.621 175.328 0.360 0.000 1.097 133 H CA 1.046 57.292 56.048 0.330 0.000 1.311 133 H CB -0.214 29.730 29.762 0.304 0.000 1.377 133 H HN 0.209 nan 8.280 nan 0.000 0.504 134 L N 1.506 122.966 121.223 0.395 0.000 2.017 134 L HA -0.165 4.176 4.340 0.001 0.000 0.208 134 L C 2.281 179.324 176.870 0.289 0.000 1.073 134 L CA 1.483 56.516 54.840 0.321 0.000 0.745 134 L CB -0.406 41.783 42.059 0.217 0.000 0.894 134 L HN 0.089 nan 8.230 nan 0.000 0.432 135 R N -1.458 119.173 120.500 0.219 0.000 2.091 135 R HA -0.237 4.104 4.340 0.001 0.000 0.238 135 R C 2.288 178.710 176.300 0.204 0.000 1.136 135 R CA 1.957 58.149 56.100 0.153 0.000 0.959 135 R CB -0.916 29.426 30.300 0.071 0.000 0.856 135 R HN 0.405 nan 8.270 nan 0.000 0.437 136 F N 1.896 121.961 119.950 0.192 0.000 2.075 136 F HA -0.269 4.259 4.527 0.001 0.000 0.297 136 F C 2.621 178.583 175.800 0.271 0.000 1.113 136 F CA 2.023 60.169 58.000 0.243 0.000 1.218 136 F CB -0.412 38.767 39.000 0.299 0.000 0.984 136 F HN 0.002 nan 8.300 nan 0.000 0.472 137 S N 0.417 116.298 115.700 0.301 0.000 2.357 137 S HA -0.161 4.310 4.470 0.001 0.000 0.221 137 S C 2.281 176.877 174.600 -0.007 0.000 1.031 137 S CA 0.840 59.139 58.200 0.165 0.000 0.982 137 S CB -0.888 62.533 63.200 0.370 0.000 0.853 137 S HN 0.482 nan 8.310 nan 0.000 0.458 138 R N 1.554 122.102 120.500 0.079 0.000 2.103 138 R HA -0.103 4.238 4.340 0.001 0.000 0.242 138 R C 2.458 178.631 176.300 -0.211 0.000 1.142 138 R CA 1.683 57.672 56.100 -0.185 0.000 0.960 138 R CB -1.209 29.146 30.300 0.092 0.000 0.858 138 R HN 0.581 nan 8.270 nan 0.000 0.439 139 G N -0.374 108.326 108.800 -0.168 0.000 2.446 139 G HA2 -0.277 3.684 3.960 0.001 0.000 0.217 139 G HA3 -0.277 3.684 3.960 0.001 0.000 0.217 139 G C 1.059 175.717 174.900 -0.405 0.000 1.168 139 G CA 0.745 45.669 45.100 -0.293 0.000 0.771 139 G HN 0.474 nan 8.290 nan 0.000 0.551 140 W N -0.069 121.036 121.300 -0.326 0.000 2.467 140 W HA 0.188 4.849 4.660 0.001 0.000 0.275 140 W C 2.347 178.693 176.519 -0.288 0.000 1.239 140 W CA -0.005 57.152 57.345 -0.313 0.000 1.266 140 W CB -0.135 29.052 29.460 -0.454 0.000 1.112 140 W HN 0.198 nan 8.180 nan 0.000 0.576 141 L N 1.168 122.303 121.223 -0.146 0.000 1.989 141 L HA -0.220 4.121 4.340 0.001 0.000 0.211 141 L C 2.308 179.085 176.870 -0.155 0.000 1.071 141 L CA 2.534 57.239 54.840 -0.225 0.000 0.749 141 L CB -1.298 40.472 42.059 -0.482 0.000 0.890 141 L HN 0.140 nan 8.230 nan 0.000 0.431 142 E N -0.628 119.466 120.200 -0.178 0.000 2.038 142 E HA -0.276 4.075 4.350 0.001 0.000 0.195 142 E C 2.347 178.890 176.600 -0.094 0.000 1.000 142 E CA 1.509 57.830 56.400 -0.132 0.000 0.803 142 E CB -0.193 29.423 29.700 -0.141 0.000 0.750 142 E HN 0.476 nan 8.360 nan 0.000 0.448 143 R N 0.013 120.444 120.500 -0.116 0.000 2.081 143 R HA -0.110 4.231 4.340 0.001 0.000 0.235 143 R C 2.617 178.953 176.300 0.060 0.000 1.131 143 R CA 1.452 57.509 56.100 -0.072 0.000 0.960 143 R CB -0.306 29.862 30.300 -0.221 0.000 0.856 143 R HN 0.323 nan 8.270 nan 0.000 0.436 144 L N -0.771 120.523 121.223 0.119 0.000 2.109 144 L HA -0.044 4.297 4.340 0.001 0.000 0.207 144 L C 2.558 179.455 176.870 0.045 0.000 1.086 144 L CA 1.243 56.154 54.840 0.120 0.000 0.760 144 L CB -0.724 41.398 42.059 0.105 0.000 0.910 144 L HN 0.357 nan 8.230 nan 0.000 0.437 145 G N -0.021 108.781 108.800 0.004 0.000 2.418 145 G HA2 -0.261 3.700 3.960 0.001 0.000 0.217 145 G HA3 -0.261 3.700 3.960 0.001 0.000 0.217 145 G C 1.161 176.058 174.900 -0.005 0.000 1.158 145 G CA 0.715 45.809 45.100 -0.009 0.000 0.771 145 G HN 0.379 nan 8.290 nan 0.000 0.545 146 N N 0.356 119.050 118.700 -0.010 0.000 2.449 146 N HA 0.255 4.996 4.740 0.001 0.000 0.191 146 N C 1.329 176.840 175.510 0.002 0.000 1.161 146 N CA 0.319 53.362 53.050 -0.011 0.000 0.863 146 N CB 0.496 38.967 38.487 -0.028 0.000 0.980 146 N HN 0.339 nan 8.380 nan 0.000 0.458 147 G N -0.426 108.386 108.800 0.020 0.000 2.714 147 G HA2 -0.013 3.948 3.960 0.001 0.000 0.197 147 G HA3 -0.013 3.948 3.960 0.001 0.000 0.197 147 G C 1.126 176.042 174.900 0.027 0.000 1.449 147 G CA 0.145 45.264 45.100 0.032 0.000 1.065 147 G HN 0.235 nan 8.290 nan 0.000 0.575 148 T N -2.506 112.069 114.554 0.035 0.000 2.969 148 T HA -0.012 4.339 4.350 0.001 0.000 0.271 148 T C 1.064 175.777 174.700 0.022 0.000 1.127 148 T CA 2.009 64.126 62.100 0.028 0.000 1.102 148 T CB -0.223 68.665 68.868 0.034 0.000 0.855 148 T HN 0.596 nan 8.240 nan 0.000 0.536 149 D N -1.031 119.382 120.400 0.021 0.000 2.724 149 D HA -0.174 4.467 4.640 0.001 0.000 0.239 149 D C 1.227 177.539 176.300 0.020 0.000 0.968 149 D CA 1.219 55.229 54.000 0.016 0.000 1.859 149 D CB -1.494 39.314 40.800 0.012 0.000 1.327 149 D HN 0.273 nan 8.370 nan 0.000 0.636 150 V N 0.624 120.552 119.914 0.024 0.000 2.332 150 V HA -0.230 3.891 4.120 0.001 0.000 0.248 150 V C 2.396 178.512 176.094 0.035 0.000 1.055 150 V CA 2.617 64.934 62.300 0.028 0.000 1.038 150 V CB -0.559 31.281 31.823 0.029 0.000 0.651 150 V HN 0.444 nan 8.190 nan 0.000 0.450 151 S N 0.132 115.857 115.700 0.042 0.000 2.402 151 S HA -0.100 4.370 4.470 0.001 0.000 0.229 151 S C 2.014 176.639 174.600 0.040 0.000 1.021 151 S CA 1.615 59.846 58.200 0.053 0.000 0.974 151 S CB -0.419 62.822 63.200 0.069 0.000 0.800 151 S HN 0.643 nan 8.310 nan 0.000 0.484 152 G N 0.320 109.137 108.800 0.028 0.000 2.394 152 G HA2 -0.129 3.831 3.960 0.001 0.000 0.215 152 G HA3 -0.129 3.831 3.960 0.001 0.000 0.215 152 G C 1.408 176.317 174.900 0.015 0.000 1.165 152 G CA 0.609 45.719 45.100 0.017 0.000 0.784 152 G HN 0.580 nan 8.290 nan 0.000 0.535 153 Q N 0.162 119.973 119.800 0.017 0.000 2.045 153 Q HA -0.110 4.231 4.340 0.001 0.000 0.206 153 Q C 2.658 178.673 176.000 0.025 0.000 0.991 153 Q CA 1.404 57.218 55.803 0.018 0.000 0.851 153 Q CB -0.098 28.651 28.738 0.019 0.000 0.911 153 Q HN 0.202 nan 8.270 nan 0.000 0.418 154 K N 0.154 120.572 120.400 0.031 0.000 2.063 154 K HA -0.152 4.169 4.320 0.001 0.000 0.208 154 K C 1.985 178.604 176.600 0.031 0.000 1.048 154 K CA 1.138 57.447 56.287 0.038 0.000 0.928 154 K CB -0.319 32.211 32.500 0.049 0.000 0.713 154 K HN 0.196 nan 8.250 nan 0.000 0.442 155 M N 1.466 121.078 119.600 0.020 0.000 2.086 155 M HA -0.172 4.309 4.480 0.001 0.000 0.261 155 M C 2.177 178.489 176.300 0.020 0.000 1.067 155 M CA 1.652 56.954 55.300 0.002 0.000 1.116 155 M CB -0.422 32.172 32.600 -0.010 0.000 1.348 155 M HN 0.038 nan 8.290 nan 0.000 0.407 156 Q N -0.016 119.797 119.800 0.022 0.000 2.096 156 Q HA -0.215 4.125 4.340 0.001 0.000 0.204 156 Q C 1.989 178.019 176.000 0.050 0.000 0.982 156 Q CA 2.189 58.009 55.803 0.029 0.000 0.850 156 Q CB -0.285 28.459 28.738 0.010 0.000 0.901 156 Q HN 0.695 nan 8.270 nan 0.000 0.422 157 Q N -0.801 119.028 119.800 0.048 0.000 2.084 157 Q HA -0.102 4.239 4.340 0.001 0.000 0.202 157 Q C 2.047 178.103 176.000 0.093 0.000 0.978 157 Q CA 1.400 57.240 55.803 0.063 0.000 0.844 157 Q CB -0.305 28.465 28.738 0.052 0.000 0.898 157 Q HN 0.513 nan 8.270 nan 0.000 0.426 158 A N 0.822 123.692 122.820 0.083 0.000 1.883 158 A HA -0.211 4.110 4.320 0.001 0.000 0.217 158 A C 2.042 179.731 177.584 0.176 0.000 1.186 158 A CA 1.409 53.504 52.037 0.096 0.000 0.624 158 A CB -0.688 18.330 19.000 0.030 0.000 0.822 158 A HN 0.326 nan 8.150 nan 0.000 0.444 159 I N 0.026 120.714 120.570 0.196 0.000 2.179 159 I HA -0.263 3.908 4.170 0.001 0.000 0.242 159 I C 2.156 178.524 176.117 0.418 0.000 1.088 159 I CA 1.328 62.865 61.300 0.395 0.000 1.357 159 I CB -0.480 37.713 38.000 0.322 0.000 1.051 159 I HN 0.276 nan 8.210 nan 0.000 0.409 160 N N 1.049 119.882 118.700 0.222 0.000 2.069 160 N HA -0.182 4.559 4.740 0.001 0.000 0.191 160 N C 1.763 177.402 175.510 0.216 0.000 1.031 160 N CA 1.320 54.471 53.050 0.168 0.000 0.852 160 N CB -0.277 38.256 38.487 0.076 0.000 1.018 160 N HN 0.320 nan 8.380 nan 0.000 0.423 161 K N 0.200 120.726 120.400 0.209 0.000 2.097 161 K HA 0.054 4.375 4.320 0.001 0.000 0.205 161 K C 1.644 178.409 176.600 0.275 0.000 1.050 161 K CA 0.712 57.118 56.287 0.200 0.000 0.938 161 K CB -0.015 32.593 32.500 0.181 0.000 0.718 161 K HN 0.165 nan 8.250 nan 0.000 0.442 162 L N -0.644 120.826 121.223 0.412 0.000 2.529 162 L HA -0.001 4.339 4.340 0.001 0.000 0.223 162 L C 1.980 179.152 176.870 0.503 0.000 1.113 162 L CA -0.148 55.027 54.840 0.558 0.000 0.861 162 L CB -0.193 42.242 42.059 0.627 0.000 1.012 162 L HN 0.395 nan 8.230 nan 0.000 0.461 163 W N 2.869 124.327 121.300 0.263 0.000 2.331 163 W HA -0.238 4.423 4.660 0.002 0.000 0.291 163 W C 2.382 178.965 176.519 0.108 0.000 1.214 163 W CA 1.836 59.285 57.345 0.173 0.000 1.228 163 W CB 0.006 29.555 29.460 0.150 0.000 1.135 163 W HN 0.314 nan 8.180 nan 0.000 0.537 164 R N -0.669 119.818 120.500 -0.021 0.000 2.241 164 R HA -0.162 4.179 4.340 0.001 0.000 0.224 164 R C 1.243 177.382 176.300 -0.269 0.000 1.101 164 R CA 1.327 57.278 56.100 -0.249 0.000 0.995 164 R CB -1.328 28.662 30.300 -0.517 0.000 0.870 164 R HN 0.100 nan 8.270 nan 0.000 0.463 165 F N 1.645 121.617 119.950 0.036 0.000 2.693 165 F HA 0.176 4.703 4.527 0.001 0.000 0.303 165 F C 1.870 177.493 175.800 -0.295 0.000 1.097 165 F CA 0.493 58.444 58.000 -0.081 0.000 1.330 165 F CB 0.487 39.461 39.000 -0.043 0.000 1.067 165 F HN 0.104 nan 8.300 nan 0.000 0.565 166 T N -3.454 110.906 114.554 -0.323 0.000 3.051 166 T HA 0.185 4.536 4.350 0.001 0.000 0.255 166 T C 2.182 176.369 174.700 -0.855 0.000 1.085 166 T CA 0.742 62.393 62.100 -0.748 0.000 1.109 166 T CB -0.187 67.993 68.868 -1.147 0.000 0.921 166 T HN 0.114 nan 8.240 nan 0.000 0.488 167 A N 1.862 124.230 122.820 -0.753 0.000 1.969 167 A HA -0.012 4.309 4.320 0.001 0.000 0.218 167 A C 2.257 179.530 177.584 -0.519 0.000 1.169 167 A CA 1.512 53.113 52.037 -0.726 0.000 0.635 167 A CB -0.778 17.594 19.000 -1.047 0.000 0.810 167 A HN 0.627 nan 8.150 nan 0.000 0.445 168 E N -0.529 119.394 120.200 -0.461 0.000 2.267 168 E HA -0.184 4.167 4.350 0.001 0.000 0.197 168 E C 1.406 177.648 176.600 -0.597 0.000 0.998 168 E CA 0.741 56.902 56.400 -0.399 0.000 0.830 168 E CB -0.127 29.401 29.700 -0.287 0.000 0.751 168 E HN 0.422 nan 8.360 nan 0.000 0.491 169 L N -0.335 120.280 121.223 -1.013 0.000 2.265 169 L HA -0.144 4.197 4.340 0.001 0.000 0.215 169 L C 1.075 177.301 176.870 -1.073 0.000 1.117 169 L CA 1.486 55.457 54.840 -1.448 0.000 0.782 169 L CB -0.257 40.448 42.059 -2.256 0.000 0.914 169 L HN 0.211 nan 8.230 nan 0.000 0.441 170 F N -2.549 117.242 119.950 -0.265 0.000 2.724 170 F HA 0.299 4.827 4.527 0.001 0.000 0.310 170 F C 0.488 176.217 175.800 -0.119 0.000 1.107 170 F CA -1.491 56.419 58.000 -0.150 0.000 1.218 170 F CB -0.314 38.557 39.000 -0.214 0.000 1.042 170 F HN -0.182 nan 8.300 nan 0.000 0.540 171 D N 1.718 122.084 120.400 -0.057 0.000 2.304 171 D HA 0.505 5.146 4.640 0.001 0.000 0.250 171 D C -0.031 176.272 176.300 0.004 0.000 1.107 171 D CA 0.295 54.274 54.000 -0.036 0.000 0.885 171 D CB 1.680 42.431 40.800 -0.082 0.000 1.192 171 D HN 0.161 nan 8.370 nan 0.000 0.436 172 A N 2.564 125.394 122.820 0.017 0.000 2.318 172 A HA 0.487 4.808 4.320 0.001 0.000 0.317 172 A C -0.267 177.326 177.584 0.016 0.000 1.159 172 A CA -0.805 51.250 52.037 0.030 0.000 0.799 172 A CB 0.841 19.860 19.000 0.032 0.000 1.194 172 A HN 0.535 nan 8.150 nan 0.000 0.479 173 D N 1.319 121.732 120.400 0.022 0.000 2.549 173 D HA 0.221 4.862 4.640 0.001 0.000 0.270 173 D C 0.598 176.906 176.300 0.013 0.000 1.181 173 D CA -0.517 53.491 54.000 0.013 0.000 1.070 173 D CB 0.270 41.077 40.800 0.012 0.000 1.154 173 D HN 0.452 nan 8.370 nan 0.000 0.602 174 E N -0.742 119.463 120.200 0.008 0.000 2.130 174 E HA -0.142 4.209 4.350 0.001 0.000 0.196 174 E C 1.937 178.536 176.600 -0.001 0.000 0.998 174 E CA 1.180 57.581 56.400 0.002 0.000 0.806 174 E CB -0.146 29.554 29.700 0.000 0.000 0.738 174 E HN 0.438 nan 8.360 nan 0.000 0.459 175 I N 1.106 121.683 120.570 0.012 0.000 2.163 175 I HA -0.268 3.902 4.170 0.001 0.000 0.240 175 I C 1.928 178.028 176.117 -0.027 0.000 1.081 175 I CA 1.013 62.319 61.300 0.009 0.000 1.353 175 I CB -0.273 37.763 38.000 0.060 0.000 1.054 175 I HN 0.056 nan 8.210 nan 0.000 0.407 176 D N 1.126 121.537 120.400 0.018 0.000 2.126 176 D HA -0.216 4.424 4.640 0.001 0.000 0.190 176 D C 2.210 178.479 176.300 -0.052 0.000 1.001 176 D CA 1.732 55.727 54.000 -0.008 0.000 0.841 176 D CB -0.341 40.503 40.800 0.074 0.000 0.949 176 D HN 0.354 nan 8.370 nan 0.000 0.446 177 I N 1.278 121.833 120.570 -0.025 0.000 2.142 177 I HA -0.261 3.910 4.170 0.001 0.000 0.240 177 I C 2.643 178.734 176.117 -0.043 0.000 1.078 177 I CA 1.276 62.560 61.300 -0.026 0.000 1.343 177 I CB -0.303 37.689 38.000 -0.013 0.000 1.046 177 I HN -0.075 nan 8.210 nan 0.000 0.405 178 A N 0.851 123.644 122.820 -0.044 0.000 1.877 178 A HA -0.144 4.177 4.320 0.001 0.000 0.216 178 A C 2.310 179.853 177.584 -0.069 0.000 1.186 178 A CA 1.468 53.477 52.037 -0.046 0.000 0.620 178 A CB -0.932 18.047 19.000 -0.035 0.000 0.822 178 A HN 0.393 nan 8.150 nan 0.000 0.443 179 L N -0.594 120.562 121.223 -0.112 0.000 2.141 179 L HA -0.123 4.217 4.340 0.001 0.000 0.209 179 L C 2.806 179.585 176.870 -0.153 0.000 1.094 179 L CA 1.150 55.893 54.840 -0.162 0.000 0.763 179 L CB -0.387 41.491 42.059 -0.300 0.000 0.908 179 L HN 0.331 nan 8.230 nan 0.000 0.437 180 S N 0.229 115.849 115.700 -0.135 0.000 2.356 180 S HA -0.192 4.279 4.470 0.001 0.000 0.223 180 S C 1.651 176.218 174.600 -0.055 0.000 1.032 180 S CA 1.639 59.786 58.200 -0.089 0.000 1.005 180 S CB -0.217 62.947 63.200 -0.060 0.000 0.867 180 S HN 0.595 nan 8.310 nan 0.000 0.449 181 E N 0.944 121.117 120.200 -0.046 0.000 2.516 181 E HA -0.044 4.306 4.350 0.001 0.000 0.199 181 E C 0.991 177.573 176.600 -0.030 0.000 1.069 181 E CA 0.549 56.931 56.400 -0.031 0.000 0.876 181 E CB -0.181 29.504 29.700 -0.024 0.000 0.843 181 E HN 0.548 nan 8.360 nan 0.000 0.530 182 E N 0.298 120.474 120.200 -0.040 0.000 2.472 182 E HA 0.075 4.426 4.350 0.001 0.000 0.196 182 E C 0.968 177.552 176.600 -0.027 0.000 1.033 182 E CA 0.259 56.640 56.400 -0.032 0.000 0.886 182 E CB 0.560 30.238 29.700 -0.036 0.000 0.944 182 E HN 0.479 nan 8.360 nan 0.000 0.492 183 G N 1.510 110.291 108.800 -0.032 0.000 2.162 183 G HA2 -0.303 3.657 3.960 0.001 0.000 0.260 183 G HA3 -0.303 3.657 3.960 0.001 0.000 0.260 183 G C 0.867 175.755 174.900 -0.020 0.000 0.976 183 G CA 0.577 45.664 45.100 -0.021 0.000 0.655 183 G HN 0.302 nan 8.290 nan 0.000 0.533 184 I N 0.442 120.986 120.570 -0.043 0.000 2.429 184 I HA 0.349 4.519 4.170 0.001 0.000 0.247 184 I C 1.849 177.924 176.117 -0.070 0.000 1.099 184 I CA 1.080 62.359 61.300 -0.036 0.000 1.422 184 I CB -0.123 37.850 38.000 -0.046 0.000 1.112 184 I HN 0.389 nan 8.210 nan 0.000 0.430 185 A N 0.739 123.437 122.820 -0.202 0.000 2.306 185 A HA 0.612 4.933 4.320 0.001 0.000 0.330 185 A C -0.501 177.023 177.584 -0.101 0.000 1.146 185 A CA -0.354 51.480 52.037 -0.339 0.000 0.827 185 A CB 0.956 19.402 19.000 -0.922 0.000 1.178 185 A HN -0.040 nan 8.150 nan 0.000 0.490 186 V N 2.246 122.184 119.914 0.039 0.000 2.406 186 V HA 0.135 4.255 4.120 0.001 0.000 0.272 186 V C 0.092 176.218 176.094 0.053 0.000 1.043 186 V CA -0.473 61.853 62.300 0.044 0.000 0.915 186 V CB 1.065 32.911 31.823 0.039 0.000 0.988 186 V HN 0.903 nan 8.190 nan 0.000 0.466 187 D N 7.468 127.882 120.400 0.023 0.000 2.363 187 D HA 0.122 4.762 4.640 0.001 0.000 0.263 187 D C -1.510 174.831 176.300 0.069 0.000 1.258 187 D CA -1.768 52.254 54.000 0.037 0.000 0.907 187 D CB 1.684 42.493 40.800 0.015 0.000 1.107 187 D HN 0.245 nan 8.370 nan 0.000 0.495 188 P HA -0.079 nan 4.420 nan 0.000 0.222 188 P C 0.972 178.400 177.300 0.213 0.000 1.147 188 P CA 0.899 64.104 63.100 0.174 0.000 0.790 188 P CB 0.232 32.042 31.700 0.184 0.000 0.780 189 R N -0.518 120.058 120.500 0.126 0.000 2.127 189 R HA -0.083 4.258 4.340 0.001 0.000 0.238 189 R C 2.090 178.412 176.300 0.035 0.000 1.134 189 R CA 1.930 58.081 56.100 0.085 0.000 0.975 189 R CB -1.687 28.633 30.300 0.033 0.000 0.865 189 R HN 0.315 nan 8.270 nan 0.000 0.447 190 T N -1.620 112.957 114.554 0.039 0.000 3.160 190 T HA 0.114 4.465 4.350 0.001 0.000 0.257 190 T C 1.413 176.118 174.700 0.007 0.000 1.147 190 T CA 0.473 62.577 62.100 0.006 0.000 1.064 190 T CB -0.001 68.870 68.868 0.004 0.000 0.949 190 T HN 0.142 nan 8.240 nan 0.000 0.526 191 L N -0.403 120.860 121.223 0.066 0.000 2.640 191 L HA 0.412 4.753 4.340 0.001 0.000 0.230 191 L C 2.758 179.652 176.870 0.039 0.000 1.123 191 L CA -0.225 54.678 54.840 0.105 0.000 0.900 191 L CB -0.244 41.916 42.059 0.168 0.000 1.146 191 L HN 0.179 nan 8.230 nan 0.000 0.484 192 R N 1.241 121.561 120.500 -0.299 0.000 2.066 192 R HA -0.119 4.222 4.340 0.001 0.000 0.232 192 R C 2.353 178.420 176.300 -0.388 0.000 1.131 192 R CA 1.506 57.072 56.100 -0.890 0.000 0.955 192 R CB -0.118 29.606 30.300 -0.961 0.000 0.851 192 R HN 0.282 nan 8.270 nan 0.000 0.432 193 A N 0.718 123.411 122.820 -0.212 0.000 1.902 193 A HA -0.100 4.220 4.320 0.001 0.000 0.217 193 A C 2.334 179.867 177.584 -0.084 0.000 1.181 193 A CA 1.720 53.678 52.037 -0.132 0.000 0.623 193 A CB -0.746 18.204 19.000 -0.083 0.000 0.818 193 A HN 0.557 nan 8.150 nan 0.000 0.443 194 A N -1.844 120.958 122.820 -0.031 0.000 1.897 194 A HA -0.100 4.221 4.320 0.001 0.000 0.215 194 A C 1.981 179.589 177.584 0.040 0.000 1.181 194 A CA 1.392 53.432 52.037 0.005 0.000 0.620 194 A CB -0.819 18.196 19.000 0.024 0.000 0.821 194 A HN 0.813 nan 8.150 nan 0.000 0.443 195 W N 0.913 122.154 121.300 -0.097 0.000 2.355 195 W HA -0.139 4.522 4.660 0.001 0.000 0.309 195 W C 2.089 178.496 176.519 -0.187 0.000 1.206 195 W CA 1.974 59.290 57.345 -0.048 0.000 1.284 195 W CB -0.047 29.512 29.460 0.165 0.000 1.145 195 W HN 0.454 nan 8.180 nan 0.000 0.502 196 E N -0.129 120.005 120.200 -0.110 0.000 2.051 196 E HA -0.219 4.132 4.350 0.001 0.000 0.192 196 E C 2.323 178.559 176.600 -0.606 0.000 0.991 196 E CA 1.292 57.285 56.400 -0.679 0.000 0.799 196 E CB -0.644 28.576 29.700 -0.800 0.000 0.748 196 E HN 0.303 nan 8.360 nan 0.000 0.449 197 A N 1.535 124.185 122.820 -0.284 0.000 1.917 197 A HA -0.301 4.020 4.320 0.001 0.000 0.219 197 A C 2.093 179.622 177.584 -0.092 0.000 1.182 197 A CA 2.072 54.034 52.037 -0.126 0.000 0.633 197 A CB -0.502 18.459 19.000 -0.064 0.000 0.819 197 A HN 0.199 nan 8.150 nan 0.000 0.448 198 E N -0.149 119.965 120.200 -0.143 0.000 2.015 198 E HA -0.102 4.249 4.350 0.001 0.000 0.191 198 E C 1.855 178.412 176.600 -0.072 0.000 0.991 198 E CA 1.854 58.191 56.400 -0.104 0.000 0.802 198 E CB -0.566 29.037 29.700 -0.162 0.000 0.759 198 E HN 0.220 nan 8.360 nan 0.000 0.447 199 V N 0.670 120.390 119.914 -0.323 0.000 2.358 199 V HA -0.177 3.944 4.120 0.001 0.000 0.246 199 V C 2.242 178.495 176.094 0.264 0.000 1.047 199 V CA 1.611 63.809 62.300 -0.170 0.000 1.035 199 V CB -0.703 30.554 31.823 -0.943 0.000 0.658 199 V HN 0.222 nan 8.190 nan 0.000 0.452 200 F N 1.151 121.114 119.950 0.022 0.000 2.134 200 F HA -0.126 4.402 4.527 0.001 0.000 0.299 200 F C 2.519 178.354 175.800 0.057 0.000 1.097 200 F CA 1.056 59.096 58.000 0.068 0.000 1.264 200 F CB -1.609 37.431 39.000 0.065 0.000 1.001 200 F HN 0.159 nan 8.300 nan 0.000 0.479 201 A N 0.185 123.149 122.820 0.240 0.000 1.930 201 A HA -0.003 4.318 4.320 0.001 0.000 0.217 201 A C 2.613 180.267 177.584 0.117 0.000 1.175 201 A CA 1.685 53.808 52.037 0.143 0.000 0.627 201 A CB -1.464 17.594 19.000 0.097 0.000 0.815 201 A HN 0.385 nan 8.150 nan 0.000 0.443 202 G N -0.163 108.736 108.800 0.165 0.000 2.408 202 G HA2 -0.117 3.844 3.960 0.001 0.000 0.217 202 G HA3 -0.117 3.844 3.960 0.001 0.000 0.217 202 G C 1.510 176.422 174.900 0.020 0.000 1.150 202 G CA 1.002 46.156 45.100 0.089 0.000 0.776 202 G HN 0.461 nan 8.290 nan 0.000 0.542 203 I N 0.730 121.377 120.570 0.127 0.000 2.252 203 I HA -0.174 3.997 4.170 0.001 0.000 0.245 203 I C 2.560 178.694 176.117 0.028 0.000 1.102 203 I CA 1.060 62.414 61.300 0.090 0.000 1.385 203 I CB -0.272 37.830 38.000 0.170 0.000 1.064 203 I HN 0.222 nan 8.210 nan 0.000 0.414 204 N N 0.255 118.978 118.700 0.037 0.000 2.142 204 N HA -0.186 4.554 4.740 0.001 0.000 0.186 204 N C 1.713 177.222 175.510 -0.003 0.000 1.023 204 N CA 0.799 53.854 53.050 0.008 0.000 0.852 204 N CB -0.039 38.457 38.487 0.015 0.000 0.998 204 N HN 0.330 nan 8.380 nan 0.000 0.424 205 E N 0.620 120.820 120.200 0.000 0.000 2.209 205 E HA -0.142 4.209 4.350 0.001 0.000 0.196 205 E C 1.431 178.009 176.600 -0.036 0.000 0.993 205 E CA 0.675 57.065 56.400 -0.018 0.000 0.819 205 E CB 0.015 29.704 29.700 -0.019 0.000 0.745 205 E HN 0.360 nan 8.360 nan 0.000 0.477 206 A N 0.420 123.213 122.820 -0.044 0.000 2.238 206 A HA -0.023 4.298 4.320 0.001 0.000 0.208 206 A C 1.206 178.770 177.584 -0.033 0.000 1.177 206 A CA 1.193 53.199 52.037 -0.052 0.000 0.804 206 A CB -0.513 18.443 19.000 -0.073 0.000 0.823 206 A HN 0.347 nan 8.150 nan 0.000 0.482 207 T N -4.281 110.257 114.554 -0.026 0.000 5.888 207 T HA -0.183 4.168 4.350 0.001 0.000 0.275 207 T C -0.017 174.668 174.700 -0.024 0.000 2.123 207 T CA 1.330 63.416 62.100 -0.023 0.000 3.523 207 T CB -2.834 66.022 68.868 -0.020 0.000 1.240 207 T HN 0.452 nan 8.240 nan 0.000 1.133 208 L N 0.701 121.909 121.223 -0.025 0.000 2.331 208 L HA 0.689 5.030 4.340 0.001 0.000 0.268 208 L C 0.493 177.336 176.870 -0.045 0.000 1.015 208 L CA -1.497 53.327 54.840 -0.027 0.000 0.807 208 L CB 0.724 42.774 42.059 -0.015 0.000 1.293 208 L HN 0.142 nan 8.230 nan 0.000 0.451 209 N N 0.110 118.771 118.700 -0.066 0.000 2.430 209 N HA 0.293 5.034 4.740 0.001 0.000 0.292 209 N C -0.816 174.584 175.510 -0.184 0.000 1.051 209 N CA -0.506 52.474 53.050 -0.116 0.000 0.917 209 N CB 2.307 40.725 38.487 -0.116 0.000 1.164 209 N HN 0.153 nan 8.380 nan 0.000 0.484 210 V N 3.380 123.131 119.914 -0.273 0.000 2.479 210 V HA 0.126 4.246 4.120 0.001 0.000 0.281 210 V C -1.769 173.979 176.094 -0.576 0.000 1.031 210 V CA -1.019 60.987 62.300 -0.490 0.000 1.038 210 V CB 0.136 31.586 31.823 -0.622 0.000 0.981 210 V HN 0.530 nan 8.190 nan 0.000 0.478 211 P HA 0.458 nan 4.420 nan 0.000 0.271 211 P C -0.399 176.547 177.300 -0.591 0.000 1.216 211 P CA 0.380 63.065 63.100 -0.692 0.000 0.776 211 P CB 0.440 31.646 31.700 -0.824 0.000 0.881 212 Q N -0.399 119.233 119.800 -0.279 0.000 2.280 212 Q HA 0.677 5.018 4.340 0.001 0.000 0.259 212 Q C -0.744 175.215 176.000 -0.068 0.000 0.964 212 Q CA -0.436 55.299 55.803 -0.113 0.000 0.844 212 Q CB 1.075 29.748 28.738 -0.108 0.000 1.334 212 Q HN 0.681 nan 8.270 nan 0.000 0.423 213 E N -0.968 119.219 120.200 -0.022 0.000 2.478 213 E HA 0.818 5.169 4.350 0.001 0.000 0.293 213 E C -0.575 176.001 176.600 -0.039 0.000 1.011 213 E CA 0.562 56.995 56.400 0.055 0.000 0.834 213 E CB 0.173 29.960 29.700 0.145 0.000 1.226 213 E HN 2.226 nan 8.360 nan 0.000 0.419 214 Q N -0.640 119.038 119.800 -0.203 0.000 2.833 214 Q HA 0.987 5.327 4.340 0.001 0.000 0.340 214 Q C 0.449 176.134 176.000 -0.525 0.000 0.800 214 Q CA 0.146 55.790 55.803 -0.266 0.000 0.821 214 Q CB 0.222 28.850 28.738 -0.183 0.000 1.340 214 Q HN 2.436 nan 8.270 nan 0.000 0.515 215 A N 0.089 122.721 122.820 -0.314 0.000 2.598 215 A HA 0.463 4.784 4.320 0.001 0.000 0.239 215 A C -0.890 176.448 177.584 -0.410 0.000 1.032 215 A CA 0.674 52.558 52.037 -0.255 0.000 0.760 215 A CB -0.727 18.192 19.000 -0.134 0.000 0.946 215 A HN 0.887 nan 8.150 nan 0.000 0.512 216 Y N 1.667 121.930 120.300 -0.060 0.000 2.393 216 Y HA 0.454 5.004 4.550 0.001 0.000 0.341 216 Y C 0.742 176.582 175.900 -0.101 0.000 0.988 216 Y CA -0.658 57.378 58.100 -0.107 0.000 1.078 216 Y CB 1.416 39.818 38.460 -0.096 0.000 1.203 216 Y HN 0.588 nan 8.280 nan 0.000 0.453 217 R N 1.747 122.265 120.500 0.030 0.000 2.308 217 R HA 0.463 4.803 4.340 0.001 0.000 0.305 217 R C -0.298 176.063 176.300 0.101 0.000 1.053 217 R CA -0.169 55.967 56.100 0.060 0.000 0.957 217 R CB 1.543 31.897 30.300 0.092 0.000 1.022 217 R HN 0.714 nan 8.270 nan 0.000 0.461 218 T N -0.813 113.774 114.554 0.054 0.000 2.865 218 T HA 0.583 4.934 4.350 0.001 0.000 0.294 218 T C 0.528 175.211 174.700 -0.028 0.000 1.119 218 T CA 0.487 62.586 62.100 -0.002 0.000 1.007 218 T CB 1.601 70.456 68.868 -0.022 0.000 1.225 218 T HN 0.680 nan 8.240 nan 0.000 0.515 219 G N 0.322 109.076 108.800 -0.076 0.000 2.421 219 G HA2 -0.108 3.853 3.960 0.001 0.000 0.188 219 G HA3 -0.108 3.853 3.960 0.001 0.000 0.188 219 G C 1.211 175.974 174.900 -0.227 0.000 1.001 219 G CA 0.427 45.456 45.100 -0.118 0.000 0.693 219 G HN 1.185 nan 8.290 nan 0.000 0.479 220 G N 0.852 109.507 108.800 -0.242 0.000 2.440 220 G HA2 -0.155 3.806 3.960 0.001 0.000 0.218 220 G HA3 -0.155 3.806 3.960 0.001 0.000 0.218 220 G C 1.537 176.304 174.900 -0.222 0.000 1.154 220 G CA 1.662 46.550 45.100 -0.352 0.000 0.767 220 G HN 0.549 nan 8.290 nan 0.000 0.552 221 K N 0.520 120.841 120.400 -0.132 0.000 2.283 221 K HA -0.023 4.298 4.320 0.001 0.000 0.202 221 K C 1.887 178.452 176.600 -0.057 0.000 1.048 221 K CA 1.157 57.400 56.287 -0.073 0.000 0.948 221 K CB 0.039 32.500 32.500 -0.065 0.000 0.742 221 K HN 0.482 nan 8.250 nan 0.000 0.458 222 K N -0.881 119.466 120.400 -0.088 0.000 2.440 222 K HA 0.226 4.546 4.320 0.001 0.000 0.206 222 K C 0.492 177.059 176.600 -0.056 0.000 1.025 222 K CA 0.343 56.596 56.287 -0.058 0.000 1.135 222 K CB 0.788 33.258 32.500 -0.050 0.000 0.856 222 K HN 0.054 nan 8.250 nan 0.000 0.502 223 G N 1.647 110.399 108.800 -0.079 0.000 2.147 223 G HA2 -0.249 3.712 3.960 0.001 0.000 0.244 223 G HA3 -0.249 3.712 3.960 0.001 0.000 0.244 223 G C -0.200 174.659 174.900 -0.068 0.000 1.005 223 G CA -0.034 45.078 45.100 0.019 0.000 0.713 223 G HN 0.317 nan 8.290 nan 0.000 0.515 224 L N 2.016 123.063 121.223 -0.294 0.000 2.313 224 L HA 0.487 4.828 4.340 0.001 0.000 0.273 224 L C 0.421 177.091 176.870 -0.333 0.000 1.028 224 L CA -0.965 53.756 54.840 -0.200 0.000 0.871 224 L CB 0.634 42.624 42.059 -0.114 0.000 1.242 224 L HN 0.152 nan 8.230 nan 0.000 0.434 225 H N 0.499 119.570 119.070 0.002 0.000 2.615 225 H HA 0.397 4.954 4.556 0.001 0.000 0.346 225 H C 0.258 175.580 175.328 -0.010 0.000 1.200 225 H CA -0.454 55.588 56.048 -0.010 0.000 1.264 225 H CB 2.018 31.766 29.762 -0.023 0.000 1.699 225 H HN 0.502 nan 8.280 nan 0.000 0.567 226 T N -1.176 113.449 114.554 0.118 0.000 2.689 226 T HA -0.065 4.286 4.350 0.001 0.000 0.308 226 T C 1.372 176.052 174.700 -0.033 0.000 1.021 226 T CA -0.564 61.567 62.100 0.052 0.000 0.973 226 T CB 0.485 69.408 68.868 0.093 0.000 1.113 226 T HN 0.721 nan 8.240 nan 0.000 0.522 227 E N 0.021 120.110 120.200 -0.186 0.000 2.472 227 E HA -0.182 4.169 4.350 0.001 0.000 0.200 227 E C 1.288 177.713 176.600 -0.291 0.000 1.046 227 E CA 1.245 57.492 56.400 -0.254 0.000 0.871 227 E CB -0.658 28.859 29.700 -0.305 0.000 0.806 227 E HN 0.936 nan 8.360 nan 0.000 0.533 228 H N -0.247 118.803 119.070 -0.033 0.000 2.497 228 H HA 0.111 4.668 4.556 0.001 0.000 0.282 228 H C 1.831 177.096 175.328 -0.105 0.000 1.003 228 H CA 0.715 56.724 56.048 -0.065 0.000 1.307 228 H CB 0.311 30.029 29.762 -0.074 0.000 1.437 228 H HN 0.072 nan 8.280 nan 0.000 0.544 229 L N 0.502 121.702 121.223 -0.038 0.000 2.072 229 L HA 0.080 4.421 4.340 0.001 0.000 0.205 229 L C 2.377 179.131 176.870 -0.194 0.000 1.079 229 L CA 1.606 56.339 54.840 -0.178 0.000 0.752 229 L CB -0.902 40.944 42.059 -0.354 0.000 0.906 229 L HN 0.280 nan 8.230 nan 0.000 0.436 230 G N -0.018 108.701 108.800 -0.135 0.000 2.545 230 G HA2 -0.246 3.715 3.960 0.001 0.000 0.217 230 G HA3 -0.246 3.715 3.960 0.001 0.000 0.217 230 G C -0.507 174.337 174.900 -0.094 0.000 1.218 230 G CA 1.054 46.089 45.100 -0.110 0.000 0.787 230 G HN 0.349 nan 8.290 nan 0.000 0.571 231 P HA -0.129 nan 4.420 nan 0.000 0.216 231 P C 2.078 179.341 177.300 -0.062 0.000 1.153 231 P CA 1.188 64.256 63.100 -0.053 0.000 0.858 231 P CB -0.142 31.538 31.700 -0.033 0.000 0.789 232 M N -1.301 118.252 119.600 -0.078 0.000 2.117 232 M HA -0.139 4.341 4.480 0.001 0.000 0.262 232 M C 1.840 178.074 176.300 -0.110 0.000 1.065 232 M CA 1.764 57.011 55.300 -0.089 0.000 1.114 232 M CB -0.588 31.950 32.600 -0.103 0.000 1.361 232 M HN -0.098 nan 8.290 nan 0.000 0.408 233 L N -0.044 121.080 121.223 -0.166 0.000 2.083 233 L HA -0.163 4.178 4.340 0.001 0.000 0.209 233 L C 2.736 179.561 176.870 -0.075 0.000 1.083 233 L CA 1.127 55.860 54.840 -0.178 0.000 0.752 233 L CB -0.920 40.969 42.059 -0.282 0.000 0.899 233 L HN 0.377 nan 8.230 nan 0.000 0.433 234 A N 0.089 122.871 122.820 -0.062 0.000 1.902 234 A HA -0.234 4.086 4.320 0.001 0.000 0.217 234 A C 2.137 179.707 177.584 -0.024 0.000 1.181 234 A CA 1.751 53.768 52.037 -0.033 0.000 0.623 234 A CB -0.429 18.551 19.000 -0.034 0.000 0.818 234 A HN 0.456 nan 8.150 nan 0.000 0.443 235 E N -0.964 119.217 120.200 -0.031 0.000 2.077 235 E HA -0.162 4.189 4.350 0.001 0.000 0.193 235 E C 1.749 178.344 176.600 -0.009 0.000 0.989 235 E CA 1.182 57.568 56.400 -0.024 0.000 0.800 235 E CB -0.234 29.449 29.700 -0.029 0.000 0.746 235 E HN 0.667 nan 8.360 nan 0.000 0.452 236 M N 1.210 120.816 119.600 0.009 0.000 2.793 236 M HA -0.068 4.413 4.480 0.001 0.000 0.215 236 M C 0.695 177.041 176.300 0.076 0.000 1.087 236 M CA 0.258 55.600 55.300 0.070 0.000 1.033 236 M CB -0.421 32.247 32.600 0.113 0.000 1.760 236 M HN 0.027 nan 8.290 nan 0.000 0.514 237 Q N 0.000 119.805 119.800 0.009 0.000 2.315 237 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 237 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 237 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 237 Q HN 0.000 nan 8.270 nan 0.000 0.481