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 3f2h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLAPYILEL LTSVNXXXGT ADLLVPLLRE LAKGRPVSRT TLAGILDWPA DATA SEQUENCE ERVAAVLEQA TSTEYDKDGN IIGYGLTLRE TSYVFEIXDR RLYAWCALDT DATA SEQUENCE LIFPALIGRT ARVSSHCAAT GAPVSLTVSP SEIQAVEPAG MAVSLVLPQE DATA SEQUENCE AADVRQSFCS HVHFFASVPT AEDWASKHQG LEGLAIVSVH EAFGLGQEFN DATA SEQUENCE RHLLQTMS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.353 176.300 0.088 0.000 1.140 1 M CA 0.000 55.345 55.300 0.076 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 K N 1.610 122.076 120.400 0.110 0.000 2.240 2 K HA 0.625 4.946 4.320 0.002 0.000 0.271 2 K C 0.813 177.521 176.600 0.180 0.000 1.018 2 K CA -0.275 56.078 56.287 0.110 0.000 0.874 2 K CB 2.041 34.587 32.500 0.077 0.000 1.098 2 K HN 0.154 nan 8.250 nan 0.000 0.458 3 L N 2.091 123.420 121.223 0.176 0.000 2.693 3 L HA 0.136 4.477 4.340 0.002 0.000 0.235 3 L C 1.836 178.845 176.870 0.232 0.000 1.127 3 L CA 0.043 55.055 54.840 0.286 0.000 0.914 3 L CB 0.106 42.266 42.059 0.169 0.000 1.193 3 L HN 0.771 nan 8.230 nan 0.000 0.502 4 A N 1.479 124.368 122.820 0.115 0.000 1.940 4 A HA -0.099 4.222 4.320 0.002 0.000 0.219 4 A C -0.185 177.402 177.584 0.006 0.000 1.176 4 A CA 1.511 53.574 52.037 0.043 0.000 0.631 4 A CB -1.403 17.605 19.000 0.014 0.000 0.814 4 A HN 0.260 nan 8.150 nan 0.000 0.446 5 P HA -0.145 nan 4.420 nan 0.000 0.216 5 P C 0.804 177.975 177.300 -0.216 0.000 1.150 5 P CA 1.160 64.152 63.100 -0.180 0.000 0.837 5 P CB -0.202 31.304 31.700 -0.323 0.000 0.786 6 Y N -1.045 119.262 120.300 0.012 0.000 2.263 6 Y HA -0.077 4.474 4.550 0.001 0.000 0.292 6 Y C 2.346 178.238 175.900 -0.013 0.000 1.130 6 Y CA 0.749 58.858 58.100 0.014 0.000 1.179 6 Y CB -1.251 37.241 38.460 0.053 0.000 0.998 6 Y HN -0.130 nan 8.280 nan 0.000 0.532 7 I N -0.700 119.957 120.570 0.146 0.000 2.226 7 I HA -0.288 3.883 4.170 0.002 0.000 0.245 7 I C 2.319 178.454 176.117 0.031 0.000 1.100 7 I CA 1.055 62.411 61.300 0.094 0.000 1.374 7 I CB -0.396 37.614 38.000 0.016 0.000 1.057 7 I HN 0.220 nan 8.210 nan 0.000 0.413 8 L N 0.728 121.933 121.223 -0.029 0.000 1.994 8 L HA -0.190 4.151 4.340 0.002 0.000 0.208 8 L C 2.459 179.311 176.870 -0.031 0.000 1.071 8 L CA 1.979 56.788 54.840 -0.052 0.000 0.745 8 L CB -0.771 41.250 42.059 -0.064 0.000 0.892 8 L HN 0.129 nan 8.230 nan 0.000 0.431 9 E N -0.399 119.774 120.200 -0.045 0.000 2.106 9 E HA -0.193 4.158 4.350 0.002 0.000 0.192 9 E C 2.221 178.782 176.600 -0.064 0.000 0.984 9 E CA 1.082 57.450 56.400 -0.055 0.000 0.806 9 E CB -0.548 29.107 29.700 -0.076 0.000 0.750 9 E HN 0.380 nan 8.360 nan 0.000 0.458 10 L N 0.804 121.984 121.223 -0.072 0.000 2.017 10 L HA -0.143 4.198 4.340 0.002 0.000 0.208 10 L C 2.294 179.212 176.870 0.080 0.000 1.073 10 L CA 1.378 56.140 54.840 -0.131 0.000 0.745 10 L CB -0.679 41.262 42.059 -0.196 0.000 0.894 10 L HN 0.082 nan 8.230 nan 0.000 0.432 11 L N -1.544 119.788 121.223 0.181 0.000 2.083 11 L HA -0.226 4.115 4.340 0.002 0.000 0.209 11 L C 2.273 179.184 176.870 0.067 0.000 1.083 11 L CA 1.610 56.540 54.840 0.151 0.000 0.752 11 L CB -1.044 41.035 42.059 0.033 0.000 0.899 11 L HN 0.286 nan 8.230 nan 0.000 0.433 12 T N -1.345 113.225 114.554 0.026 0.000 2.643 12 T HA -0.239 4.112 4.350 0.002 0.000 0.264 12 T C 2.118 176.829 174.700 0.018 0.000 1.045 12 T CA 1.808 63.916 62.100 0.012 0.000 1.155 12 T CB -0.333 68.530 68.868 -0.007 0.000 0.863 12 T HN 0.300 nan 8.240 nan 0.000 0.420 13 S N 0.347 116.045 115.700 -0.002 0.000 2.351 13 S HA -0.126 4.345 4.470 0.002 0.000 0.220 13 S C 2.226 176.845 174.600 0.032 0.000 1.035 13 S CA 1.465 59.663 58.200 -0.002 0.000 1.031 13 S CB -0.713 62.457 63.200 -0.050 0.000 0.928 13 S HN 0.254 nan 8.310 nan 0.000 0.433 14 V N 2.013 121.953 119.914 0.045 0.000 2.332 14 V HA -0.106 4.015 4.120 0.002 0.000 0.248 14 V C 1.476 177.650 176.094 0.133 0.000 1.055 14 V CA 1.881 64.246 62.300 0.108 0.000 1.038 14 V CB -0.803 31.133 31.823 0.187 0.000 0.651 14 V HN 0.599 nan 8.190 nan 0.000 0.450 20 T N 1.235 115.913 114.554 0.206 0.000 2.699 20 T HA -0.096 4.255 4.350 0.002 0.000 0.268 20 T C 2.745 177.512 174.700 0.111 0.000 1.036 20 T CA 2.238 64.440 62.100 0.170 0.000 1.147 20 T CB -0.120 68.842 68.868 0.158 0.000 0.862 20 T HN 0.581 nan 8.240 nan 0.000 0.446 21 A N 1.846 124.723 122.820 0.095 0.000 1.930 21 A HA -0.138 4.183 4.320 0.002 0.000 0.217 21 A C 2.132 179.728 177.584 0.021 0.000 1.175 21 A CA 1.559 53.626 52.037 0.049 0.000 0.627 21 A CB -0.578 18.438 19.000 0.026 0.000 0.815 21 A HN 0.344 nan 8.150 nan 0.000 0.443 22 D N -0.398 120.042 120.400 0.066 0.000 2.178 22 D HA -0.131 4.510 4.640 0.002 0.000 0.201 22 D C 1.855 178.061 176.300 -0.156 0.000 0.980 22 D CA 1.287 55.303 54.000 0.028 0.000 0.842 22 D CB -0.171 40.765 40.800 0.227 0.000 0.948 22 D HN 0.509 nan 8.370 nan 0.000 0.472 23 L N 0.069 121.187 121.223 -0.175 0.000 2.162 23 L HA -0.039 4.302 4.340 0.002 0.000 0.205 23 L C 2.149 178.841 176.870 -0.298 0.000 1.086 23 L CA 0.441 55.068 54.840 -0.355 0.000 0.778 23 L CB -0.077 41.805 42.059 -0.295 0.000 0.928 23 L HN -0.068 nan 8.230 nan 0.000 0.446 24 L N -0.183 120.925 121.223 -0.193 0.000 1.956 24 L HA -0.230 4.111 4.340 0.002 0.000 0.216 24 L C 2.363 179.121 176.870 -0.187 0.000 1.073 24 L CA 2.316 57.047 54.840 -0.182 0.000 0.762 24 L CB -0.861 41.197 42.059 -0.002 0.000 0.889 24 L HN 0.095 nan 8.230 nan 0.000 0.433 25 V N 0.235 120.075 119.914 -0.123 0.000 2.287 25 V HA -0.215 3.906 4.120 0.002 0.000 0.248 25 V C -0.093 175.908 176.094 -0.154 0.000 1.053 25 V CA 2.413 64.646 62.300 -0.111 0.000 1.027 25 V CB -1.865 29.918 31.823 -0.067 0.000 0.646 25 V HN 0.411 nan 8.190 nan 0.000 0.447 26 P HA -0.103 nan 4.420 nan 0.000 0.217 26 P C 1.850 179.017 177.300 -0.221 0.000 1.151 26 P CA 0.945 63.927 63.100 -0.197 0.000 0.828 26 P CB -0.034 31.520 31.700 -0.242 0.000 0.788 27 L N -0.839 120.216 121.223 -0.280 0.000 2.027 27 L HA -0.092 4.249 4.340 0.002 0.000 0.206 27 L C 2.151 178.851 176.870 -0.285 0.000 1.074 27 L CA 1.719 56.374 54.840 -0.307 0.000 0.745 27 L CB -1.444 40.348 42.059 -0.445 0.000 0.898 27 L HN -0.142 nan 8.230 nan 0.000 0.433 28 L N -0.699 120.339 121.223 -0.308 0.000 2.012 28 L HA -0.236 4.105 4.340 0.002 0.000 0.210 28 L C 2.782 179.506 176.870 -0.243 0.000 1.073 28 L CA 1.544 56.174 54.840 -0.350 0.000 0.748 28 L CB -0.545 41.265 42.059 -0.416 0.000 0.891 28 L HN 0.242 nan 8.230 nan 0.000 0.431 29 R N -0.562 119.832 120.500 -0.176 0.000 2.120 29 R HA -0.145 4.196 4.340 0.002 0.000 0.234 29 R C 2.251 178.488 176.300 -0.104 0.000 1.123 29 R CA 0.921 56.954 56.100 -0.113 0.000 0.975 29 R CB -0.167 30.080 30.300 -0.089 0.000 0.866 29 R HN 0.354 nan 8.270 nan 0.000 0.446 30 E N 0.986 121.109 120.200 -0.128 0.000 2.015 30 E HA -0.134 4.217 4.350 0.002 0.000 0.191 30 E C 2.132 178.673 176.600 -0.099 0.000 0.991 30 E CA 0.988 57.324 56.400 -0.107 0.000 0.802 30 E CB -0.328 29.300 29.700 -0.119 0.000 0.759 30 E HN 0.277 nan 8.360 nan 0.000 0.447 31 L N 0.742 121.886 121.223 -0.132 0.000 2.197 31 L HA -0.216 4.125 4.340 0.002 0.000 0.215 31 L C 2.299 179.117 176.870 -0.086 0.000 1.095 31 L CA 1.136 55.904 54.840 -0.119 0.000 0.764 31 L CB -0.476 41.475 42.059 -0.180 0.000 0.897 31 L HN 0.067 nan 8.230 nan 0.000 0.436 32 A N -0.467 122.301 122.820 -0.087 0.000 2.172 32 A HA -0.147 4.174 4.320 0.002 0.000 0.216 32 A C 2.134 179.715 177.584 -0.005 0.000 1.154 32 A CA 1.058 53.081 52.037 -0.024 0.000 0.701 32 A CB -0.279 18.717 19.000 -0.007 0.000 0.789 32 A HN 0.364 nan 8.150 nan 0.000 0.465 33 K N -1.465 118.921 120.400 -0.023 0.000 2.418 33 K HA 0.182 4.503 4.320 0.002 0.000 0.195 33 K C 1.159 177.756 176.600 -0.005 0.000 1.035 33 K CA 0.513 56.792 56.287 -0.014 0.000 1.003 33 K CB -0.008 32.478 32.500 -0.023 0.000 0.793 33 K HN 0.620 nan 8.250 nan 0.000 0.494 34 G N 1.559 110.358 108.800 -0.002 0.000 2.175 34 G HA2 -0.252 3.709 3.960 0.002 0.000 0.244 34 G HA3 -0.252 3.709 3.960 0.002 0.000 0.244 34 G C -0.090 174.819 174.900 0.014 0.000 0.982 34 G CA -0.199 44.908 45.100 0.012 0.000 0.641 34 G HN 0.239 nan 8.290 nan 0.000 0.527 35 R N 0.073 120.574 120.500 0.002 0.000 2.854 35 R HA 0.549 4.890 4.340 0.002 0.000 0.271 35 R C -2.674 173.625 176.300 -0.000 0.000 0.994 35 R CA -2.097 54.006 56.100 0.006 0.000 0.945 35 R CB 1.599 31.901 30.300 0.004 0.000 1.194 35 R HN -0.011 nan 8.270 nan 0.000 0.476 36 P HA -0.020 nan 4.420 nan 0.000 0.265 36 P C -1.028 176.273 177.300 0.001 0.000 1.187 36 P CA 0.009 63.117 63.100 0.013 0.000 0.766 36 P CB 0.508 32.228 31.700 0.033 0.000 0.820 37 V N 2.412 122.321 119.914 -0.007 0.000 2.409 37 V HA 0.315 4.436 4.120 0.002 0.000 0.291 37 V C 0.512 176.612 176.094 0.009 0.000 1.020 37 V CA -0.597 61.691 62.300 -0.020 0.000 0.848 37 V CB 1.295 33.081 31.823 -0.063 0.000 0.990 37 V HN 0.662 nan 8.190 nan 0.000 0.430 38 S N 5.253 120.961 115.700 0.014 0.000 2.617 38 S HA 0.364 4.835 4.470 0.002 0.000 0.269 38 S C 1.014 175.631 174.600 0.028 0.000 1.292 38 S CA -0.538 57.684 58.200 0.036 0.000 1.010 38 S CB 1.087 64.304 63.200 0.029 0.000 0.944 38 S HN 0.650 nan 8.310 nan 0.000 0.536 39 R N 0.335 120.866 120.500 0.052 0.000 2.096 39 R HA -0.065 4.276 4.340 0.002 0.000 0.235 39 R C 2.447 178.764 176.300 0.028 0.000 1.127 39 R CA 1.771 57.900 56.100 0.049 0.000 0.968 39 R CB -1.104 29.240 30.300 0.073 0.000 0.861 39 R HN 0.958 nan 8.270 nan 0.000 0.440 40 T N -2.073 112.496 114.554 0.025 0.000 2.904 40 T HA -0.049 4.302 4.350 0.002 0.000 0.267 40 T C 1.954 176.654 174.700 0.000 0.000 1.059 40 T CA 1.492 63.603 62.100 0.018 0.000 1.137 40 T CB -0.310 68.570 68.868 0.019 0.000 0.879 40 T HN 0.056 nan 8.240 nan 0.000 0.467 41 T N 2.063 116.612 114.554 -0.009 0.000 2.777 41 T HA 0.154 4.505 4.350 0.002 0.000 0.266 41 T C 1.836 176.503 174.700 -0.055 0.000 1.040 41 T CA 0.891 62.974 62.100 -0.028 0.000 1.141 41 T CB -0.481 68.371 68.868 -0.028 0.000 0.868 41 T HN 0.232 nan 8.240 nan 0.000 0.444 42 L N 0.618 121.802 121.223 -0.065 0.000 2.017 42 L HA -0.126 4.215 4.340 0.002 0.000 0.208 42 L C 2.854 179.642 176.870 -0.137 0.000 1.073 42 L CA 1.499 56.267 54.840 -0.120 0.000 0.745 42 L CB -0.594 41.393 42.059 -0.119 0.000 0.894 42 L HN 0.286 nan 8.230 nan 0.000 0.432 43 A N -0.268 122.517 122.820 -0.059 0.000 1.902 43 A HA -0.165 4.156 4.320 0.002 0.000 0.217 43 A C 2.279 179.851 177.584 -0.019 0.000 1.181 43 A CA 1.689 53.722 52.037 -0.006 0.000 0.623 43 A CB -1.281 17.760 19.000 0.068 0.000 0.818 43 A HN 0.524 nan 8.150 nan 0.000 0.443 44 G N 0.024 108.809 108.800 -0.025 0.000 2.418 44 G HA2 -0.195 3.766 3.960 0.002 0.000 0.217 44 G HA3 -0.195 3.766 3.960 0.002 0.000 0.217 44 G C 1.522 176.390 174.900 -0.053 0.000 1.158 44 G CA 1.099 46.186 45.100 -0.022 0.000 0.771 44 G HN 0.482 nan 8.290 nan 0.000 0.545 45 I N 0.354 120.868 120.570 -0.093 0.000 2.208 45 I HA -0.132 4.039 4.170 0.002 0.000 0.245 45 I C 2.447 178.462 176.117 -0.171 0.000 1.097 45 I CA 0.900 62.126 61.300 -0.123 0.000 1.363 45 I CB -0.143 37.769 38.000 -0.147 0.000 1.051 45 I HN 0.135 nan 8.210 nan 0.000 0.413 46 L N -0.534 120.526 121.223 -0.271 0.000 2.509 46 L HA 0.012 4.353 4.340 0.002 0.000 0.222 46 L C 0.405 177.181 176.870 -0.157 0.000 1.123 46 L CA 0.243 54.818 54.840 -0.442 0.000 0.856 46 L CB -0.247 41.127 42.059 -1.141 0.000 0.985 46 L HN 0.238 nan 8.230 nan 0.000 0.456 47 D N -0.966 119.428 120.400 -0.010 0.000 2.835 47 D HA -0.173 4.468 4.640 0.002 0.000 0.230 47 D C -0.955 175.551 176.300 0.343 0.000 1.130 47 D CA 0.631 54.710 54.000 0.132 0.000 0.738 47 D CB -0.555 40.317 40.800 0.120 0.000 1.090 47 D HN 0.158 nan 8.370 nan 0.000 0.433 48 W N 0.042 121.335 121.300 -0.012 0.000 2.639 48 W HA 0.463 5.123 4.660 0.001 0.000 0.347 48 W C -1.840 174.676 176.519 -0.006 0.000 1.067 48 W CA -2.029 55.310 57.345 -0.009 0.000 1.218 48 W CB -0.264 29.190 29.460 -0.011 0.000 1.393 48 W HN -0.145 nan 8.180 nan 0.000 0.557 49 P HA 0.168 nan 4.420 nan 0.000 0.272 49 P C 0.413 177.796 177.300 0.139 0.000 1.223 49 P CA 0.132 63.298 63.100 0.109 0.000 0.784 49 P CB 0.779 32.499 31.700 0.033 0.000 0.923 50 A N 1.842 124.722 122.820 0.099 0.000 1.933 50 A HA -0.218 4.103 4.320 0.002 0.000 0.218 50 A C 2.102 179.742 177.584 0.093 0.000 1.175 50 A CA 1.831 53.927 52.037 0.098 0.000 0.628 50 A CB -1.097 17.942 19.000 0.065 0.000 0.814 50 A HN 0.582 nan 8.150 nan 0.000 0.444 51 E N 0.401 120.638 120.200 0.061 0.000 2.085 51 E HA -0.225 4.126 4.350 0.002 0.000 0.194 51 E C 2.083 178.715 176.600 0.054 0.000 0.994 51 E CA 1.766 58.192 56.400 0.044 0.000 0.801 51 E CB -0.324 29.385 29.700 0.015 0.000 0.743 51 E HN 0.597 nan 8.360 nan 0.000 0.453 52 R N -0.402 120.126 120.500 0.047 0.000 2.070 52 R HA -0.107 4.234 4.340 0.002 0.000 0.233 52 R C 2.311 178.737 176.300 0.211 0.000 1.137 52 R CA 1.739 57.849 56.100 0.017 0.000 0.945 52 R CB -0.446 29.739 30.300 -0.191 0.000 0.845 52 R HN 0.162 nan 8.270 nan 0.000 0.430 53 V N 1.171 121.303 119.914 0.362 0.000 2.324 53 V HA -0.302 3.819 4.120 0.002 0.000 0.250 53 V C 2.478 178.693 176.094 0.202 0.000 1.060 53 V CA 2.092 64.589 62.300 0.328 0.000 1.042 53 V CB -0.868 31.081 31.823 0.210 0.000 0.650 53 V HN 0.591 nan 8.190 nan 0.000 0.450 54 A N -0.225 122.686 122.820 0.151 0.000 1.898 54 A HA -0.058 4.263 4.320 0.002 0.000 0.216 54 A C 2.453 180.109 177.584 0.120 0.000 1.181 54 A CA 1.978 54.088 52.037 0.122 0.000 0.620 54 A CB -0.820 18.230 19.000 0.084 0.000 0.819 54 A HN 0.580 nan 8.150 nan 0.000 0.442 55 A N -0.394 122.487 122.820 0.103 0.000 1.883 55 A HA -0.084 4.237 4.320 0.002 0.000 0.217 55 A C 2.245 179.898 177.584 0.115 0.000 1.186 55 A CA 2.063 54.151 52.037 0.085 0.000 0.624 55 A CB -1.090 17.940 19.000 0.050 0.000 0.822 55 A HN 0.439 nan 8.150 nan 0.000 0.444 56 V N 0.088 120.094 119.914 0.153 0.000 2.343 56 V HA -0.246 3.875 4.120 0.002 0.000 0.247 56 V C 2.547 178.760 176.094 0.198 0.000 1.051 56 V CA 1.890 64.298 62.300 0.181 0.000 1.036 56 V CB -0.755 31.219 31.823 0.251 0.000 0.654 56 V HN 0.560 nan 8.190 nan 0.000 0.451 57 L N -0.146 121.200 121.223 0.205 0.000 2.141 57 L HA -0.165 4.176 4.340 0.002 0.000 0.209 57 L C 2.603 179.618 176.870 0.242 0.000 1.094 57 L CA 1.509 56.503 54.840 0.257 0.000 0.763 57 L CB -0.519 41.700 42.059 0.267 0.000 0.908 57 L HN 0.372 nan 8.230 nan 0.000 0.437 58 E N 0.012 120.320 120.200 0.180 0.000 2.265 58 E HA -0.210 4.141 4.350 0.002 0.000 0.196 58 E C 2.097 178.773 176.600 0.127 0.000 0.996 58 E CA 1.002 57.487 56.400 0.141 0.000 0.832 58 E CB 0.078 29.836 29.700 0.098 0.000 0.756 58 E HN 0.338 nan 8.360 nan 0.000 0.491 59 Q N -0.459 119.422 119.800 0.134 0.000 2.378 59 Q HA 0.138 4.479 4.340 0.002 0.000 0.205 59 Q C 0.084 176.158 176.000 0.123 0.000 0.954 59 Q CA 0.944 56.815 55.803 0.115 0.000 0.901 59 Q CB 0.240 29.044 28.738 0.110 0.000 0.981 59 Q HN 0.245 nan 8.270 nan 0.000 0.483 60 A N 1.625 124.544 122.820 0.164 0.000 2.736 60 A HA 0.268 4.589 4.320 0.002 0.000 0.335 60 A C 1.192 178.853 177.584 0.128 0.000 1.446 60 A CA -0.238 51.882 52.037 0.138 0.000 1.028 60 A CB -0.125 18.993 19.000 0.196 0.000 1.154 60 A HN 0.233 nan 8.150 nan 0.000 0.507 61 T N -1.390 113.216 114.554 0.087 0.000 3.072 61 T HA -0.071 4.280 4.350 0.002 0.000 0.266 61 T C 1.320 176.053 174.700 0.055 0.000 1.127 61 T CA 1.681 63.829 62.100 0.080 0.000 1.107 61 T CB -0.191 68.705 68.868 0.047 0.000 0.910 61 T HN 0.387 nan 8.240 nan 0.000 0.513 62 S N 0.899 116.611 115.700 0.020 0.000 2.548 62 S HA 0.128 4.599 4.470 0.002 0.000 0.215 62 S C 0.765 175.411 174.600 0.077 0.000 0.976 62 S CA -0.263 57.883 58.200 -0.089 0.000 0.908 62 S CB -0.219 62.771 63.200 -0.351 0.000 0.781 62 S HN 0.564 nan 8.310 nan 0.000 0.519 63 T N 3.820 118.479 114.554 0.174 0.000 2.891 63 T HA -0.011 4.340 4.350 0.002 0.000 0.296 63 T C 0.129 174.834 174.700 0.008 0.000 1.025 63 T CA 0.746 62.928 62.100 0.137 0.000 1.149 63 T CB 0.196 69.109 68.868 0.075 0.000 1.007 63 T HN 0.361 nan 8.240 nan 0.000 0.528 64 E N 1.831 122.025 120.200 -0.010 0.000 2.197 64 E HA 0.398 4.749 4.350 0.002 0.000 0.281 64 E C -0.982 175.469 176.600 -0.248 0.000 0.995 64 E CA -0.494 55.898 56.400 -0.012 0.000 0.808 64 E CB 0.970 30.762 29.700 0.155 0.000 1.093 64 E HN 0.564 nan 8.360 nan 0.000 0.394 65 Y N 1.060 121.425 120.300 0.107 0.000 2.524 65 Y HA 0.187 4.738 4.550 0.001 0.000 0.344 65 Y C 0.315 176.253 175.900 0.064 0.000 1.012 65 Y CA -1.099 57.049 58.100 0.081 0.000 1.068 65 Y CB 1.254 39.755 38.460 0.069 0.000 1.249 65 Y HN 0.552 nan 8.280 nan 0.000 0.468 66 D N -0.111 120.417 120.400 0.214 0.000 2.511 66 D HA 0.146 4.787 4.640 0.002 0.000 0.276 66 D C 0.731 177.101 176.300 0.117 0.000 1.220 66 D CA -0.682 53.398 54.000 0.133 0.000 1.077 66 D CB 0.554 41.411 40.800 0.096 0.000 1.126 66 D HN 0.611 nan 8.370 nan 0.000 0.583 67 K N -0.915 119.532 120.400 0.078 0.000 2.152 67 K HA -0.159 4.162 4.320 0.002 0.000 0.206 67 K C 0.210 176.840 176.600 0.050 0.000 1.048 67 K CA 1.363 57.684 56.287 0.057 0.000 0.933 67 K CB -0.278 32.247 32.500 0.043 0.000 0.721 67 K HN 0.261 nan 8.250 nan 0.000 0.447 68 D N 0.237 120.671 120.400 0.058 0.000 2.340 68 D HA 0.079 4.720 4.640 0.002 0.000 0.217 68 D C 0.778 177.112 176.300 0.057 0.000 1.081 68 D CA 0.764 54.792 54.000 0.048 0.000 0.842 68 D CB 0.772 41.599 40.800 0.044 0.000 0.934 68 D HN 0.529 nan 8.370 nan 0.000 0.511 69 G N 1.495 110.346 108.800 0.085 0.000 2.143 69 G HA2 -0.288 3.674 3.960 0.002 0.000 0.248 69 G HA3 -0.288 3.674 3.960 0.002 0.000 0.248 69 G C 0.046 175.076 174.900 0.217 0.000 0.991 69 G CA -0.207 44.943 45.100 0.084 0.000 0.689 69 G HN 0.364 nan 8.290 nan 0.000 0.522 70 N N -0.530 118.298 118.700 0.213 0.000 2.508 70 N HA 0.567 5.308 4.740 0.002 0.000 0.285 70 N C 0.554 176.195 175.510 0.218 0.000 1.144 70 N CA -0.832 52.338 53.050 0.200 0.000 0.978 70 N CB 1.033 39.580 38.487 0.101 0.000 1.180 70 N HN 0.218 nan 8.380 nan 0.000 0.484 71 I N 2.358 122.993 120.570 0.109 0.000 2.533 71 I HA 0.002 4.173 4.170 0.002 0.000 0.284 71 I C 1.270 177.357 176.117 -0.050 0.000 1.109 71 I CA 0.393 61.646 61.300 -0.079 0.000 1.412 71 I CB 0.170 38.108 38.000 -0.102 0.000 1.396 71 I HN 0.636 nan 8.210 nan 0.000 0.543 72 I N 1.948 122.481 120.570 -0.062 0.000 4.439 72 I HA 0.506 4.677 4.170 0.002 0.000 0.331 72 I C 0.591 176.710 176.117 0.004 0.000 1.345 72 I CA -0.137 61.160 61.300 -0.005 0.000 1.193 72 I CB 0.862 38.888 38.000 0.043 0.000 1.221 72 I HN 0.524 nan 8.210 nan 0.000 0.429 73 G N 0.888 109.682 108.800 -0.010 0.000 2.741 73 G HA2 0.542 4.503 3.960 0.002 0.000 0.293 73 G HA3 0.542 4.503 3.960 0.002 0.000 0.293 73 G C -2.122 172.764 174.900 -0.023 0.000 1.457 73 G CA -0.328 44.797 45.100 0.042 0.000 1.098 73 G HN 0.187 nan 8.290 nan 0.000 0.536 74 Y N 2.445 122.410 120.300 -0.559 0.000 2.555 74 Y HA 0.411 4.962 4.550 0.002 0.000 0.307 74 Y C 1.014 176.285 175.900 -1.047 0.000 1.138 74 Y CA 0.486 58.151 58.100 -0.727 0.000 1.335 74 Y CB 0.550 38.786 38.460 -0.374 0.000 1.115 74 Y HN 1.483 nan 8.280 nan 0.000 0.565 75 G N 1.864 109.433 108.800 -2.051 0.000 4.039 75 G HA2 -0.376 3.585 3.960 0.002 0.000 0.220 75 G HA3 -0.376 3.585 3.960 0.002 0.000 0.220 75 G C -0.442 174.056 174.900 -0.671 0.000 1.391 75 G CA 0.335 44.799 45.100 -1.059 0.000 0.920 75 G HN 0.645 nan 8.290 nan 0.000 0.599 76 L N 2.018 122.852 121.223 -0.648 0.000 2.312 76 L HA 0.796 5.137 4.340 0.002 0.000 0.281 76 L C 0.362 177.020 176.870 -0.352 0.000 1.070 76 L CA 0.913 55.453 54.840 -0.500 0.000 0.805 76 L CB 1.822 43.408 42.059 -0.789 0.000 1.174 76 L HN 0.674 nan 8.230 nan 0.000 0.434 77 T N 4.062 118.548 114.554 -0.112 0.000 2.883 77 T HA 0.444 4.795 4.350 0.002 0.000 0.301 77 T C 0.582 175.390 174.700 0.180 0.000 1.158 77 T CA -0.608 61.517 62.100 0.041 0.000 1.007 77 T CB 0.876 69.862 68.868 0.196 0.000 1.186 77 T HN 0.576 nan 8.240 nan 0.000 0.499 78 L N 1.416 122.740 121.223 0.168 0.000 2.585 78 L HA 0.396 4.737 4.340 0.002 0.000 0.226 78 L C 1.180 178.203 176.870 0.254 0.000 1.113 78 L CA -0.102 54.868 54.840 0.216 0.000 0.876 78 L CB -0.018 42.114 42.059 0.122 0.000 1.072 78 L HN 0.249 nan 8.230 nan 0.000 0.468 79 R N 1.754 122.362 120.500 0.179 0.000 2.297 79 R HA 0.187 4.528 4.340 0.002 0.000 0.308 79 R C -0.074 176.118 176.300 -0.180 0.000 1.029 79 R CA -0.314 55.811 56.100 0.042 0.000 0.929 79 R CB 1.064 31.401 30.300 0.062 0.000 1.046 79 R HN 0.115 nan 8.270 nan 0.000 0.461 80 E N 1.674 121.581 120.200 -0.488 0.000 2.502 80 E HA -0.070 4.281 4.350 0.002 0.000 0.261 80 E C -0.215 176.067 176.600 -0.531 0.000 0.974 80 E CA 0.692 56.453 56.400 -1.065 0.000 0.936 80 E CB 0.617 29.945 29.700 -0.620 0.000 0.926 80 E HN 0.667 nan 8.360 nan 0.000 0.459 81 T N -0.243 114.036 114.554 -0.457 0.000 2.804 81 T HA 0.256 4.607 4.350 0.002 0.000 0.290 81 T C 0.696 175.391 174.700 -0.009 0.000 1.099 81 T CA -0.594 61.478 62.100 -0.047 0.000 1.011 81 T CB 1.366 70.371 68.868 0.228 0.000 1.291 81 T HN 0.194 nan 8.240 nan 0.000 0.523 82 S N -0.498 115.130 115.700 -0.120 0.000 2.515 82 S HA 0.107 4.578 4.470 0.002 0.000 0.231 82 S C -0.457 173.896 174.600 -0.410 0.000 0.987 82 S CA 0.470 58.471 58.200 -0.332 0.000 0.936 82 S CB -0.635 62.212 63.200 -0.588 0.000 0.766 82 S HN 0.613 nan 8.310 nan 0.000 0.528 83 Y N 1.115 121.563 120.300 0.248 0.000 2.478 83 Y HA 0.459 5.010 4.550 0.001 0.000 0.329 83 Y C -0.147 175.965 175.900 0.353 0.000 0.967 83 Y CA -1.021 57.248 58.100 0.282 0.000 1.255 83 Y CB 0.320 38.920 38.460 0.234 0.000 1.103 83 Y HN -0.215 nan 8.280 nan 0.000 0.497 84 V N 4.680 124.810 119.914 0.359 0.000 2.530 84 V HA 0.112 4.233 4.120 0.002 0.000 0.282 84 V C -0.540 175.675 176.094 0.201 0.000 1.048 84 V CA -0.370 62.056 62.300 0.210 0.000 0.997 84 V CB 0.705 32.589 31.823 0.102 0.000 0.987 84 V HN 0.590 nan 8.190 nan 0.000 0.477 85 F N 4.490 124.404 119.950 -0.061 0.000 2.552 85 F HA 0.463 4.991 4.527 0.002 0.000 0.369 85 F C 0.219 175.974 175.800 -0.076 0.000 1.112 85 F CA -0.412 57.584 58.000 -0.007 0.000 1.129 85 F CB 0.907 39.951 39.000 0.073 0.000 1.360 85 F HN 0.531 nan 8.300 nan 0.000 0.473 86 E N 6.596 126.626 120.200 -0.283 0.000 2.134 86 E HA 0.426 4.777 4.350 0.002 0.000 0.278 86 E C -0.445 175.974 176.600 -0.302 0.000 0.959 86 E CA -0.514 55.748 56.400 -0.230 0.000 0.783 86 E CB 2.005 31.608 29.700 -0.162 0.000 1.095 86 E HN 0.416 nan 8.360 nan 0.000 0.399 90 R N 1.548 122.028 120.500 -0.033 0.000 2.490 90 R HA 0.332 4.673 4.340 0.002 0.000 0.280 90 R C 0.594 176.861 176.300 -0.055 0.000 1.077 90 R CA -0.254 55.830 56.100 -0.027 0.000 1.065 90 R CB 1.426 31.722 30.300 -0.007 0.000 1.003 90 R HN 0.028 nan 8.270 nan 0.000 0.470 91 R N 4.359 124.818 120.500 -0.070 0.000 2.278 91 R HA 0.321 4.662 4.340 0.002 0.000 0.322 91 R C -0.612 175.525 176.300 -0.271 0.000 1.058 91 R CA -0.266 55.735 56.100 -0.165 0.000 0.991 91 R CB 0.114 30.333 30.300 -0.134 0.000 1.140 91 R HN 0.467 nan 8.270 nan 0.000 0.518 92 L N 3.019 124.100 121.223 -0.238 0.000 2.421 92 L HA 0.637 4.978 4.340 0.002 0.000 0.267 92 L C -0.732 175.873 176.870 -0.441 0.000 1.036 92 L CA -1.328 53.397 54.840 -0.191 0.000 0.829 92 L CB 0.913 43.026 42.059 0.090 0.000 1.437 92 L HN 0.455 nan 8.230 nan 0.000 0.488 93 Y N -0.960 119.457 120.300 0.195 0.000 2.615 93 Y HA 0.719 5.271 4.550 0.002 0.000 0.341 93 Y C -0.153 175.848 175.900 0.167 0.000 1.089 93 Y CA -0.876 57.357 58.100 0.222 0.000 1.049 93 Y CB 2.009 40.587 38.460 0.195 0.000 1.296 93 Y HN 0.528 nan 8.280 nan 0.000 0.470 94 A N 0.037 123.099 122.820 0.405 0.000 2.384 94 A HA 0.549 4.870 4.320 0.002 0.000 0.312 94 A C -0.723 177.091 177.584 0.383 0.000 1.113 94 A CA -0.712 51.474 52.037 0.248 0.000 0.779 94 A CB 0.676 19.753 19.000 0.129 0.000 1.307 94 A HN 0.877 nan 8.150 nan 0.000 0.436 95 W N 0.398 121.738 121.300 0.067 0.000 2.467 95 W HA 0.164 4.826 4.660 0.004 0.000 0.275 95 W C 0.925 177.343 176.519 -0.169 0.000 1.239 95 W CA 0.383 57.731 57.345 0.006 0.000 1.266 95 W CB -0.973 28.475 29.460 -0.020 0.000 1.112 95 W HN 1.006 nan 8.180 nan 0.000 0.576 96 C N -4.200 114.926 119.300 -0.291 0.000 3.295 96 C HA 0.779 5.240 4.460 0.002 0.000 0.341 96 C C 1.539 175.817 174.990 -1.188 0.000 1.418 96 C CA -0.706 57.734 59.018 -0.963 0.000 1.240 96 C CB 1.055 28.445 27.740 -0.583 0.000 1.562 96 C HN 0.121 nan 8.230 nan 0.000 0.457 97 A N 0.233 122.216 122.820 -1.396 0.000 1.902 97 A HA -0.019 4.303 4.320 0.002 0.000 0.217 97 A C 1.880 179.045 177.584 -0.699 0.000 1.181 97 A CA 2.125 53.437 52.037 -1.207 0.000 0.623 97 A CB -0.713 17.242 19.000 -1.742 0.000 0.818 97 A HN 1.428 nan 8.150 nan 0.000 0.443 98 L N 0.081 120.960 121.223 -0.573 0.000 2.083 98 L HA -0.156 4.185 4.340 0.002 0.000 0.209 98 L C 1.581 178.208 176.870 -0.405 0.000 1.083 98 L CA 2.328 56.949 54.840 -0.364 0.000 0.752 98 L CB -0.674 41.236 42.059 -0.248 0.000 0.899 98 L HN 0.316 nan 8.230 nan 0.000 0.433 99 D N -0.702 119.378 120.400 -0.533 0.000 2.133 99 D HA -0.218 4.423 4.640 0.002 0.000 0.195 99 D C 2.228 177.979 176.300 -0.914 0.000 0.997 99 D CA 2.057 55.488 54.000 -0.947 0.000 0.840 99 D CB -0.388 39.940 40.800 -0.787 0.000 0.947 99 D HN 0.579 nan 8.370 nan 0.000 0.452 100 T N -1.466 112.881 114.554 -0.344 0.000 2.915 100 T HA -0.060 4.291 4.350 0.002 0.000 0.269 100 T C 2.163 176.971 174.700 0.180 0.000 1.071 100 T CA 0.604 62.762 62.100 0.097 0.000 1.132 100 T CB -0.383 68.699 68.868 0.356 0.000 0.878 100 T HN 0.155 nan 8.240 nan 0.000 0.479 101 L N -0.709 120.544 121.223 0.050 0.000 2.341 101 L HA 0.328 4.669 4.340 0.002 0.000 0.214 101 L C 2.458 179.383 176.870 0.091 0.000 1.115 101 L CA 0.565 55.519 54.840 0.189 0.000 0.820 101 L CB -0.277 41.895 42.059 0.188 0.000 0.944 101 L HN 0.245 nan 8.230 nan 0.000 0.452 102 I N -1.441 119.067 120.570 -0.103 0.000 2.628 102 I HA -0.123 4.048 4.170 0.002 0.000 0.255 102 I C 2.159 178.357 176.117 0.136 0.000 1.119 102 I CA 0.506 61.765 61.300 -0.069 0.000 1.448 102 I CB 0.007 37.893 38.000 -0.191 0.000 1.133 102 I HN 0.024 nan 8.210 nan 0.000 0.438 103 F N 1.397 121.392 119.950 0.075 0.000 2.161 103 F HA -0.084 4.443 4.527 0.001 0.000 0.300 103 F C -0.347 175.561 175.800 0.180 0.000 1.089 103 F CA 0.880 58.914 58.000 0.057 0.000 1.282 103 F CB -2.650 36.250 39.000 -0.166 0.000 1.010 103 F HN 0.080 nan 8.300 nan 0.000 0.485 104 P HA -0.169 nan 4.420 nan 0.000 0.215 104 P C 1.602 179.041 177.300 0.231 0.000 1.153 104 P CA 2.366 65.675 63.100 0.349 0.000 0.853 104 P CB -0.178 31.700 31.700 0.296 0.000 0.788 105 A N -0.988 121.958 122.820 0.211 0.000 1.968 105 A HA -0.097 4.224 4.320 0.002 0.000 0.217 105 A C 2.170 179.827 177.584 0.121 0.000 1.169 105 A CA 1.140 53.266 52.037 0.148 0.000 0.638 105 A CB -1.464 17.606 19.000 0.117 0.000 0.812 105 A HN 0.121 nan 8.150 nan 0.000 0.446 106 L N -0.399 120.913 121.223 0.149 0.000 2.179 106 L HA -0.032 4.309 4.340 0.002 0.000 0.208 106 L C 2.257 179.167 176.870 0.066 0.000 1.096 106 L CA 1.335 56.241 54.840 0.109 0.000 0.779 106 L CB -0.358 41.790 42.059 0.150 0.000 0.922 106 L HN 0.653 nan 8.230 nan 0.000 0.443 107 I N -4.033 116.591 120.570 0.091 0.000 3.968 107 I HA 0.362 4.533 4.170 0.002 0.000 0.328 107 I C 1.252 177.405 176.117 0.060 0.000 1.290 107 I CA 0.467 61.800 61.300 0.055 0.000 1.163 107 I CB -0.051 37.988 38.000 0.065 0.000 1.024 107 I HN 0.182 nan 8.210 nan 0.000 0.413 108 G N 2.255 111.102 108.800 0.077 0.000 2.221 108 G HA2 -0.221 3.740 3.960 0.002 0.000 0.265 108 G HA3 -0.221 3.740 3.960 0.002 0.000 0.265 108 G C -0.041 174.893 174.900 0.057 0.000 1.041 108 G CA -0.038 45.099 45.100 0.061 0.000 0.807 108 G HN 0.429 nan 8.290 nan 0.000 0.502 109 R N -0.691 119.855 120.500 0.077 0.000 2.795 109 R HA 0.615 4.956 4.340 0.002 0.000 0.275 109 R C -0.148 176.178 176.300 0.043 0.000 0.981 109 R CA -0.535 55.594 56.100 0.049 0.000 0.917 109 R CB 1.146 31.473 30.300 0.044 0.000 1.202 109 R HN 0.131 nan 8.270 nan 0.000 0.469 110 T N 1.100 115.652 114.554 -0.004 0.000 2.889 110 T HA 0.574 4.925 4.350 0.002 0.000 0.291 110 T C -0.266 174.359 174.700 -0.126 0.000 0.995 110 T CA -0.312 61.767 62.100 -0.035 0.000 1.092 110 T CB 1.276 70.121 68.868 -0.038 0.000 0.954 110 T HN 0.592 nan 8.240 nan 0.000 0.506 111 A N 3.288 125.991 122.820 -0.194 0.000 2.371 111 A HA 0.668 4.989 4.320 0.002 0.000 0.311 111 A C -0.259 177.142 177.584 -0.305 0.000 1.068 111 A CA -0.956 50.828 52.037 -0.422 0.000 0.744 111 A CB 1.071 19.505 19.000 -0.943 0.000 1.239 111 A HN 0.794 nan 8.150 nan 0.000 0.435 112 R N 1.490 121.811 120.500 -0.298 0.000 2.202 112 R HA 0.495 4.836 4.340 0.002 0.000 0.334 112 R C -1.089 175.095 176.300 -0.195 0.000 1.036 112 R CA -0.335 55.643 56.100 -0.203 0.000 0.878 112 R CB 1.276 31.482 30.300 -0.156 0.000 1.067 112 R HN 0.432 nan 8.270 nan 0.000 0.457 113 V N 2.382 122.213 119.914 -0.138 0.000 2.581 113 V HA 0.479 4.600 4.120 0.002 0.000 0.303 113 V C -0.058 175.978 176.094 -0.098 0.000 1.041 113 V CA -0.505 61.763 62.300 -0.054 0.000 0.907 113 V CB 1.830 33.672 31.823 0.031 0.000 0.994 113 V HN 0.986 nan 8.190 nan 0.000 0.442 114 S N 2.604 118.278 115.700 -0.042 0.000 2.579 114 S HA 0.916 5.387 4.470 0.002 0.000 0.272 114 S C -0.713 173.857 174.600 -0.051 0.000 1.141 114 S CA -0.487 57.642 58.200 -0.119 0.000 0.843 114 S CB 2.227 65.346 63.200 -0.135 0.000 1.122 114 S HN 0.904 nan 8.310 nan 0.000 0.468 115 S N -0.301 115.297 115.700 -0.171 0.000 2.761 115 S HA 0.639 5.110 4.470 0.002 0.000 0.290 115 S C -2.221 172.162 174.600 -0.362 0.000 1.222 115 S CA -0.669 57.462 58.200 -0.115 0.000 0.954 115 S CB 0.509 63.780 63.200 0.118 0.000 1.281 115 S HN 0.934 nan 8.310 nan 0.000 0.527 116 H N -0.101 118.912 119.070 -0.096 0.000 2.690 116 H HA 0.488 5.045 4.556 0.002 0.000 0.368 116 H C -0.267 174.982 175.328 -0.132 0.000 1.150 116 H CA -0.330 55.657 56.048 -0.101 0.000 1.174 116 H CB 1.364 31.066 29.762 -0.101 0.000 1.684 116 H HN 0.724 nan 8.280 nan 0.000 0.538 117 C N 2.235 121.525 119.300 -0.017 0.000 2.538 117 C HA 0.236 4.697 4.460 0.002 0.000 0.408 117 C C 1.848 176.691 174.990 -0.244 0.000 1.421 117 C CA 0.436 59.380 59.018 -0.124 0.000 1.642 117 C CB -1.487 26.245 27.740 -0.013 0.000 2.553 117 C HN 0.937 nan 8.230 nan 0.000 0.604 118 A N 4.335 126.776 122.820 -0.630 0.000 2.119 118 A HA 0.257 4.578 4.320 0.002 0.000 0.216 118 A C 2.123 179.503 177.584 -0.340 0.000 1.152 118 A CA 1.575 53.203 52.037 -0.682 0.000 0.708 118 A CB -0.378 17.785 19.000 -1.395 0.000 0.805 118 A HN 1.402 nan 8.150 nan 0.000 0.460 119 A N -0.976 121.774 122.820 -0.117 0.000 2.044 119 A HA 0.188 4.509 4.320 0.002 0.000 0.213 119 A C 2.018 179.679 177.584 0.129 0.000 1.169 119 A CA 1.892 54.032 52.037 0.171 0.000 0.724 119 A CB -0.220 18.985 19.000 0.341 0.000 0.840 119 A HN 0.745 nan 8.150 nan 0.000 0.463 120 T N -6.956 107.637 114.554 0.066 0.000 3.009 120 T HA 0.417 4.768 4.350 0.002 0.000 0.267 120 T C 1.403 176.123 174.700 0.034 0.000 0.942 120 T CA 1.120 63.257 62.100 0.061 0.000 0.883 120 T CB 0.294 69.205 68.868 0.071 0.000 1.192 120 T HN 1.684 nan 8.240 nan 0.000 0.524 121 G N 1.894 110.704 108.800 0.017 0.000 2.184 121 G HA2 -0.067 3.894 3.960 0.002 0.000 0.264 121 G HA3 -0.067 3.894 3.960 0.002 0.000 0.264 121 G C 0.445 175.412 174.900 0.112 0.000 0.975 121 G CA 0.047 45.164 45.100 0.028 0.000 0.642 121 G HN 1.385 nan 8.290 nan 0.000 0.536 122 A N 0.916 123.782 122.820 0.077 0.000 2.498 122 A HA 0.600 4.921 4.320 0.002 0.000 0.239 122 A C -1.385 176.225 177.584 0.043 0.000 1.068 122 A CA -0.329 51.748 52.037 0.067 0.000 0.766 122 A CB 0.182 19.202 19.000 0.032 0.000 1.003 122 A HN 0.221 nan 8.150 nan 0.000 0.497 123 P HA 0.310 nan 4.420 nan 0.000 0.268 123 P C -0.587 176.596 177.300 -0.195 0.000 1.205 123 P CA 0.065 63.030 63.100 -0.226 0.000 0.771 123 P CB 0.783 32.385 31.700 -0.163 0.000 0.858 124 V N -0.280 119.469 119.914 -0.274 0.000 2.925 124 V HA 0.941 5.062 4.120 0.002 0.000 0.311 124 V C -0.737 175.173 176.094 -0.308 0.000 1.104 124 V CA -0.894 61.255 62.300 -0.252 0.000 0.954 124 V CB 2.025 33.698 31.823 -0.250 0.000 1.022 124 V HN 0.697 nan 8.190 nan 0.000 0.427 125 S N 3.918 119.444 115.700 -0.289 0.000 2.547 125 S HA 0.946 5.417 4.470 0.002 0.000 0.270 125 S C -1.401 173.045 174.600 -0.256 0.000 1.150 125 S CA -0.537 57.502 58.200 -0.268 0.000 0.850 125 S CB 1.858 64.944 63.200 -0.189 0.000 1.118 125 S HN 2.383 nan 8.310 nan 0.000 0.461 126 L N -1.925 119.156 121.223 -0.237 0.000 2.838 126 L HA 0.869 5.210 4.340 0.002 0.000 0.266 126 L C -0.806 175.970 176.870 -0.157 0.000 1.040 126 L CA -0.685 54.038 54.840 -0.195 0.000 0.906 126 L CB 0.673 42.595 42.059 -0.228 0.000 1.501 126 L HN 0.675 nan 8.230 nan 0.000 0.407 127 T N 0.761 115.232 114.554 -0.138 0.000 2.797 127 T HA 0.803 5.154 4.350 0.002 0.000 0.279 127 T C -0.722 173.906 174.700 -0.119 0.000 0.991 127 T CA -0.455 61.572 62.100 -0.123 0.000 0.979 127 T CB 1.659 70.463 68.868 -0.106 0.000 0.943 127 T HN 0.546 nan 8.240 nan 0.000 0.444 128 V N 3.615 123.478 119.914 -0.085 0.000 2.407 128 V HA 0.593 4.714 4.120 0.002 0.000 0.291 128 V C 0.307 176.412 176.094 0.018 0.000 1.018 128 V CA -0.837 61.445 62.300 -0.030 0.000 0.842 128 V CB 1.439 33.320 31.823 0.097 0.000 0.996 128 V HN 1.056 nan 8.190 nan 0.000 0.426 129 S N 5.042 120.756 115.700 0.024 0.000 2.768 129 S HA 0.625 5.096 4.470 0.002 0.000 0.300 129 S C -2.113 172.600 174.600 0.188 0.000 1.122 129 S CA -1.629 56.614 58.200 0.072 0.000 0.995 129 S CB 1.883 65.099 63.200 0.026 0.000 1.195 129 S HN 0.414 nan 8.310 nan 0.000 0.547 130 P HA 0.029 nan 4.420 nan 0.000 0.222 130 P C 1.070 178.532 177.300 0.270 0.000 1.147 130 P CA 1.153 64.372 63.100 0.199 0.000 0.790 130 P CB -0.004 31.772 31.700 0.125 0.000 0.780 131 S N -2.557 113.294 115.700 0.252 0.000 2.559 131 S HA 0.163 4.634 4.470 0.002 0.000 0.226 131 S C 0.402 175.177 174.600 0.291 0.000 1.030 131 S CA -0.393 57.973 58.200 0.277 0.000 0.956 131 S CB -0.185 63.103 63.200 0.146 0.000 0.900 131 S HN 0.252 nan 8.310 nan 0.000 0.510 132 E N 0.742 120.967 120.200 0.040 0.000 2.429 132 E HA 0.546 4.897 4.350 0.002 0.000 0.280 132 E C -1.079 175.126 176.600 -0.658 0.000 1.068 132 E CA -1.368 54.794 56.400 -0.396 0.000 0.837 132 E CB 0.890 30.509 29.700 -0.135 0.000 1.357 132 E HN 0.352 nan 8.360 nan 0.000 0.455 133 I N -1.383 118.760 120.570 -0.711 0.000 2.525 133 I HA 0.611 4.782 4.170 0.002 0.000 0.301 133 I C -0.708 175.277 176.117 -0.220 0.000 0.992 133 I CA -0.720 60.301 61.300 -0.464 0.000 1.162 133 I CB 1.701 39.384 38.000 -0.528 0.000 1.332 133 I HN 0.597 nan 8.210 nan 0.000 0.458 134 Q N 3.010 122.713 119.800 -0.161 0.000 2.615 134 Q HA 0.632 4.973 4.340 0.002 0.000 0.298 134 Q C -0.181 175.763 176.000 -0.093 0.000 1.023 134 Q CA -0.556 55.191 55.803 -0.092 0.000 0.768 134 Q CB 2.071 30.763 28.738 -0.076 0.000 1.500 134 Q HN 1.057 nan 8.270 nan 0.000 0.441 135 A N -0.151 122.629 122.820 -0.066 0.000 2.665 135 A HA -0.155 4.166 4.320 0.002 0.000 0.301 135 A C -0.077 177.454 177.584 -0.090 0.000 1.509 135 A CA 0.510 52.505 52.037 -0.070 0.000 0.789 135 A CB -2.184 16.770 19.000 -0.076 0.000 1.024 135 A HN 0.319 nan 8.150 nan 0.000 0.460 136 V N 0.380 120.246 119.914 -0.081 0.000 2.409 136 V HA 0.326 4.447 4.120 0.002 0.000 0.270 136 V C 0.528 176.575 176.094 -0.079 0.000 1.019 136 V CA 1.067 63.305 62.300 -0.104 0.000 1.066 136 V CB 0.649 32.420 31.823 -0.086 0.000 1.021 136 V HN 0.591 nan 8.190 nan 0.000 0.476 137 E N 7.337 127.471 120.200 -0.110 0.000 2.216 137 E HA 0.506 4.857 4.350 0.002 0.000 0.260 137 E C -2.773 173.764 176.600 -0.106 0.000 0.880 137 E CA -2.021 54.325 56.400 -0.088 0.000 0.765 137 E CB 2.344 31.993 29.700 -0.085 0.000 1.174 137 E HN 0.377 nan 8.360 nan 0.000 0.417 138 P HA 0.159 nan 4.420 nan 0.000 0.276 138 P C 0.019 177.308 177.300 -0.017 0.000 1.244 138 P CA -0.171 62.909 63.100 -0.033 0.000 0.801 138 P CB 1.138 32.831 31.700 -0.011 0.000 1.006 139 A N 2.307 125.129 122.820 0.003 0.000 1.948 139 A HA -0.105 4.216 4.320 0.002 0.000 0.220 139 A C 1.990 179.610 177.584 0.060 0.000 1.177 139 A CA 2.156 54.213 52.037 0.033 0.000 0.636 139 A CB -1.801 17.218 19.000 0.032 0.000 0.815 139 A HN 0.658 nan 8.150 nan 0.000 0.449 140 G N -1.341 107.487 108.800 0.048 0.000 3.262 140 G HA2 0.312 4.273 3.960 0.002 0.000 0.228 140 G HA3 0.312 4.273 3.960 0.002 0.000 0.228 140 G C 0.518 175.463 174.900 0.075 0.000 1.197 140 G CA 0.011 45.149 45.100 0.064 0.000 0.819 140 G HN 0.517 nan 8.290 nan 0.000 0.531 141 M N 1.429 121.066 119.600 0.061 0.000 2.235 141 M HA 0.350 4.831 4.480 0.002 0.000 0.336 141 M C 0.218 176.601 176.300 0.137 0.000 1.146 141 M CA 0.299 55.647 55.300 0.079 0.000 1.018 141 M CB 0.527 33.130 32.600 0.005 0.000 1.694 141 M HN 0.171 nan 8.290 nan 0.000 0.451 142 A N 4.593 127.540 122.820 0.212 0.000 2.435 142 A HA 0.889 5.210 4.320 0.002 0.000 0.296 142 A C -1.437 176.337 177.584 0.316 0.000 1.147 142 A CA -0.737 51.428 52.037 0.213 0.000 0.775 142 A CB 1.813 20.895 19.000 0.136 0.000 1.340 142 A HN 0.657 nan 8.150 nan 0.000 0.427 143 V N 0.857 120.893 119.914 0.202 0.000 2.760 143 V HA 0.576 4.697 4.120 0.002 0.000 0.309 143 V C 0.012 176.156 176.094 0.082 0.000 1.077 143 V CA -0.334 62.039 62.300 0.121 0.000 0.910 143 V CB 2.206 34.005 31.823 -0.039 0.000 1.008 143 V HN 1.187 nan 8.190 nan 0.000 0.424 144 S N 5.214 120.991 115.700 0.128 0.000 2.541 144 S HA 0.872 5.343 4.470 0.002 0.000 0.283 144 S C -0.860 173.689 174.600 -0.085 0.000 1.196 144 S CA -0.653 57.595 58.200 0.080 0.000 1.062 144 S CB 1.274 64.639 63.200 0.274 0.000 1.009 144 S HN 0.530 nan 8.310 nan 0.000 0.502 145 L N 2.293 123.460 121.223 -0.094 0.000 2.370 145 L HA 0.784 5.125 4.340 0.002 0.000 0.266 145 L C -0.448 176.432 176.870 0.017 0.000 1.002 145 L CA -1.159 53.581 54.840 -0.166 0.000 0.818 145 L CB 2.190 43.997 42.059 -0.419 0.000 1.325 145 L HN 0.763 nan 8.230 nan 0.000 0.418 146 V N -0.108 119.885 119.914 0.132 0.000 3.074 146 V HA 0.569 4.690 4.120 0.002 0.000 0.314 146 V C -0.702 175.715 176.094 0.538 0.000 1.117 146 V CA -1.091 61.386 62.300 0.295 0.000 1.014 146 V CB 2.192 34.117 31.823 0.169 0.000 1.057 146 V HN 0.555 nan 8.190 nan 0.000 0.438 147 L N 3.615 125.063 121.223 0.376 0.000 2.315 147 L HA 0.542 4.883 4.340 0.002 0.000 0.283 147 L C -2.233 174.767 176.870 0.217 0.000 1.089 147 L CA -1.259 53.715 54.840 0.223 0.000 0.833 147 L CB 0.457 42.513 42.059 -0.004 0.000 1.170 147 L HN 0.591 nan 8.230 nan 0.000 0.442 148 P HA 0.003 nan 4.420 nan 0.000 0.264 148 P C -1.339 175.983 177.300 0.037 0.000 1.183 148 P CA 0.124 63.255 63.100 0.052 0.000 0.763 148 P CB 0.275 31.841 31.700 -0.223 0.000 0.807 149 Q N 2.032 121.868 119.800 0.060 0.000 2.274 149 Q HA 0.111 4.452 4.340 0.002 0.000 0.256 149 Q C 1.109 177.118 176.000 0.016 0.000 0.927 149 Q CA -0.378 55.447 55.803 0.036 0.000 0.939 149 Q CB 1.127 29.896 28.738 0.051 0.000 1.201 149 Q HN 0.464 nan 8.270 nan 0.000 0.426 150 E N 1.801 122.004 120.200 0.005 0.000 2.065 150 E HA -0.259 4.092 4.350 0.002 0.000 0.201 150 E C 1.051 177.657 176.600 0.010 0.000 1.016 150 E CA 1.745 58.145 56.400 0.001 0.000 0.818 150 E CB 0.006 29.705 29.700 -0.001 0.000 0.749 150 E HN 0.710 nan 8.360 nan 0.000 0.453 151 A N 0.397 123.226 122.820 0.015 0.000 2.348 151 A HA 0.442 4.763 4.320 0.002 0.000 0.224 151 A C 0.822 178.420 177.584 0.023 0.000 1.227 151 A CA 0.233 52.282 52.037 0.019 0.000 0.885 151 A CB 0.265 19.276 19.000 0.018 0.000 0.933 151 A HN 0.201 nan 8.150 nan 0.000 0.506 152 A N 0.061 122.896 122.820 0.025 0.000 2.313 152 A HA 0.434 4.755 4.320 0.002 0.000 0.261 152 A C -0.089 177.510 177.584 0.026 0.000 1.090 152 A CA -0.178 51.876 52.037 0.029 0.000 0.807 152 A CB -0.110 18.914 19.000 0.040 0.000 1.055 152 A HN 0.376 nan 8.150 nan 0.000 0.492 153 D N 0.175 120.585 120.400 0.017 0.000 2.520 153 D HA 0.081 4.722 4.640 0.002 0.000 0.243 153 D C 0.961 177.264 176.300 0.004 0.000 1.160 153 D CA 0.611 54.609 54.000 -0.003 0.000 0.877 153 D CB 0.684 41.468 40.800 -0.026 0.000 1.150 153 D HN 0.222 nan 8.370 nan 0.000 0.494 154 V N 4.878 124.797 119.914 0.007 0.000 2.548 154 V HA -0.142 3.979 4.120 0.002 0.000 0.249 154 V C 2.227 178.354 176.094 0.055 0.000 1.055 154 V CA 1.877 64.210 62.300 0.053 0.000 1.065 154 V CB -0.360 31.501 31.823 0.063 0.000 0.681 154 V HN 0.671 nan 8.190 nan 0.000 0.462 155 R N -0.668 119.772 120.500 -0.099 0.000 2.090 155 R HA -0.180 4.161 4.340 0.002 0.000 0.228 155 R C 2.328 178.517 176.300 -0.184 0.000 1.110 155 R CA 1.976 57.930 56.100 -0.243 0.000 0.973 155 R CB -0.166 29.748 30.300 -0.642 0.000 0.869 155 R HN 0.585 nan 8.270 nan 0.000 0.440 156 Q N -0.113 119.610 119.800 -0.129 0.000 2.123 156 Q HA -0.045 4.296 4.340 0.002 0.000 0.196 156 Q C 1.885 177.875 176.000 -0.016 0.000 0.958 156 Q CA 2.079 57.822 55.803 -0.100 0.000 0.841 156 Q CB 0.100 28.800 28.738 -0.063 0.000 0.915 156 Q HN 0.369 nan 8.270 nan 0.000 0.455 157 S N -1.373 114.372 115.700 0.076 0.000 2.436 157 S HA 0.011 4.482 4.470 0.002 0.000 0.228 157 S C 1.542 176.331 174.600 0.314 0.000 1.014 157 S CA 0.648 58.962 58.200 0.190 0.000 0.950 157 S CB -0.234 63.051 63.200 0.142 0.000 0.784 157 S HN 0.437 nan 8.310 nan 0.000 0.504 158 F N 0.671 120.654 119.950 0.055 0.000 2.522 158 F HA 0.294 4.821 4.527 0.001 0.000 0.275 158 F C 2.197 177.968 175.800 -0.048 0.000 0.890 158 F CA -0.084 57.942 58.000 0.044 0.000 1.157 158 F CB -0.455 38.548 39.000 0.006 0.000 1.117 158 F HN 0.200 nan 8.300 nan 0.000 0.787 159 C N 1.059 120.339 119.300 -0.033 0.000 2.413 159 C HA -0.153 4.308 4.460 0.002 0.000 0.276 159 C C 3.069 177.827 174.990 -0.387 0.000 1.248 159 C CA 1.667 60.547 59.018 -0.231 0.000 1.742 159 C CB -1.644 26.084 27.740 -0.019 0.000 2.017 159 C HN 0.707 nan 8.230 nan 0.000 0.481 160 S N -0.173 115.306 115.700 -0.370 0.000 2.547 160 S HA -0.126 4.345 4.470 0.002 0.000 0.235 160 S C 1.121 175.350 174.600 -0.618 0.000 0.980 160 S CA 1.184 59.118 58.200 -0.444 0.000 0.941 160 S CB -0.725 62.210 63.200 -0.443 0.000 0.763 160 S HN 0.782 nan 8.310 nan 0.000 0.532 161 H N -0.052 118.828 119.070 -0.317 0.000 2.592 161 H HA 0.432 4.988 4.556 0.001 0.000 0.279 161 H C -0.560 174.448 175.328 -0.534 0.000 1.089 161 H CA -0.134 55.767 56.048 -0.244 0.000 1.150 161 H CB 0.540 30.287 29.762 -0.025 0.000 1.575 161 H HN 0.268 nan 8.280 nan 0.000 0.547 162 V N 3.807 123.243 119.914 -0.798 0.000 2.266 162 V HA 0.168 4.289 4.120 0.002 0.000 0.271 162 V C -0.075 175.554 176.094 -0.775 0.000 1.032 162 V CA -0.597 61.269 62.300 -0.724 0.000 0.806 162 V CB 0.678 31.949 31.823 -0.920 0.000 1.052 162 V HN 0.361 nan 8.190 nan 0.000 0.449 163 H N 2.860 121.719 119.070 -0.352 0.000 2.676 163 H HA 0.551 5.107 4.556 0.001 0.000 0.352 163 H C -0.840 174.177 175.328 -0.519 0.000 1.193 163 H CA -0.664 55.129 56.048 -0.425 0.000 1.243 163 H CB 1.888 31.186 29.762 -0.774 0.000 1.751 163 H HN 0.335 nan 8.280 nan 0.000 0.567 164 F N 0.532 120.400 119.950 -0.137 0.000 2.379 164 F HA 0.306 4.835 4.527 0.002 0.000 0.332 164 F C -0.100 175.376 175.800 -0.540 0.000 1.096 164 F CA -0.129 57.767 58.000 -0.173 0.000 1.105 164 F CB 0.543 39.515 39.000 -0.046 0.000 1.189 164 F HN 0.265 nan 8.300 nan 0.000 0.515 165 F N -0.217 119.816 119.950 0.138 0.000 2.588 165 F HA 0.510 5.038 4.527 0.001 0.000 0.314 165 F C 0.805 176.623 175.800 0.030 0.000 1.069 165 F CA -0.976 57.029 58.000 0.008 0.000 0.931 165 F CB 1.677 40.636 39.000 -0.068 0.000 1.260 165 F HN 0.480 nan 8.300 nan 0.000 0.465 166 A N 0.905 123.835 122.820 0.183 0.000 2.015 166 A HA 0.159 4.480 4.320 0.002 0.000 0.219 166 A C 0.712 178.356 177.584 0.100 0.000 1.163 166 A CA 1.588 53.684 52.037 0.098 0.000 0.646 166 A CB -0.446 18.595 19.000 0.068 0.000 0.806 166 A HN 0.756 nan 8.150 nan 0.000 0.448 167 S N -3.689 112.088 115.700 0.129 0.000 2.565 167 S HA 0.412 4.883 4.470 0.002 0.000 0.269 167 S C 0.403 175.043 174.600 0.065 0.000 1.153 167 S CA -0.025 58.227 58.200 0.086 0.000 0.835 167 S CB 1.043 64.280 63.200 0.062 0.000 1.122 167 S HN 0.209 nan 8.310 nan 0.000 0.462 168 V N 1.790 121.731 119.914 0.044 0.000 2.358 168 V HA 0.018 4.139 4.120 0.002 0.000 0.246 168 V C -0.976 175.113 176.094 -0.008 0.000 1.047 168 V CA 1.879 64.187 62.300 0.013 0.000 1.035 168 V CB -1.513 30.326 31.823 0.026 0.000 0.658 168 V HN 0.762 nan 8.190 nan 0.000 0.452 169 P HA -0.093 nan 4.420 nan 0.000 0.215 169 P C 1.849 179.157 177.300 0.014 0.000 1.157 169 P CA 1.579 64.687 63.100 0.013 0.000 0.863 169 P CB -0.226 31.487 31.700 0.023 0.000 0.787 170 T N -0.214 114.357 114.554 0.029 0.000 2.665 170 T HA -0.197 4.154 4.350 0.002 0.000 0.268 170 T C 1.894 176.593 174.700 -0.001 0.000 1.035 170 T CA 1.906 64.038 62.100 0.055 0.000 1.151 170 T CB -1.010 67.915 68.868 0.096 0.000 0.862 170 T HN 0.058 nan 8.240 nan 0.000 0.438 171 A N 1.359 124.082 122.820 -0.162 0.000 1.902 171 A HA -0.150 4.171 4.320 0.002 0.000 0.217 171 A C 2.193 179.638 177.584 -0.232 0.000 1.181 171 A CA 1.768 53.445 52.037 -0.600 0.000 0.623 171 A CB -0.551 18.020 19.000 -0.716 0.000 0.818 171 A HN 0.587 nan 8.150 nan 0.000 0.443 172 E N -0.719 119.428 120.200 -0.088 0.000 2.106 172 E HA -0.202 4.149 4.350 0.002 0.000 0.192 172 E C 1.727 178.348 176.600 0.036 0.000 0.984 172 E CA 1.071 57.465 56.400 -0.010 0.000 0.806 172 E CB -0.174 29.523 29.700 -0.005 0.000 0.750 172 E HN 0.708 nan 8.360 nan 0.000 0.458 173 D N -0.032 120.399 120.400 0.051 0.000 2.123 173 D HA -0.206 4.435 4.640 0.002 0.000 0.196 173 D C 1.600 177.974 176.300 0.125 0.000 0.992 173 D CA 1.206 55.249 54.000 0.073 0.000 0.833 173 D CB -0.145 40.703 40.800 0.080 0.000 0.954 173 D HN 0.265 nan 8.370 nan 0.000 0.455 174 W N 1.049 122.330 121.300 -0.032 0.000 2.379 174 W HA -0.071 4.590 4.660 0.002 0.000 0.307 174 W C 2.274 178.858 176.519 0.109 0.000 1.200 174 W CA 2.203 59.581 57.345 0.055 0.000 1.297 174 W CB -0.532 28.953 29.460 0.042 0.000 1.140 174 W HN 0.023 nan 8.180 nan 0.000 0.507 175 A N 0.409 123.364 122.820 0.224 0.000 1.978 175 A HA -0.260 4.061 4.320 0.002 0.000 0.220 175 A C 2.092 179.626 177.584 -0.084 0.000 1.170 175 A CA 2.626 54.672 52.037 0.016 0.000 0.636 175 A CB -1.581 17.506 19.000 0.145 0.000 0.810 175 A HN 0.461 nan 8.150 nan 0.000 0.448 176 S N -0.347 115.326 115.700 -0.046 0.000 2.419 176 S HA -0.135 4.336 4.470 0.002 0.000 0.233 176 S C 1.623 176.145 174.600 -0.130 0.000 1.016 176 S CA 1.525 59.686 58.200 -0.064 0.000 0.974 176 S CB -0.300 62.880 63.200 -0.033 0.000 0.786 176 S HN 0.603 nan 8.310 nan 0.000 0.492 177 K N 0.127 120.403 120.400 -0.206 0.000 2.404 177 K HA 0.114 4.435 4.320 0.002 0.000 0.194 177 K C -0.034 176.225 176.600 -0.567 0.000 1.023 177 K CA 0.183 56.266 56.287 -0.340 0.000 1.094 177 K CB 0.082 32.370 32.500 -0.354 0.000 0.841 177 K HN 0.550 nan 8.250 nan 0.000 0.523 178 H N 1.750 120.581 119.070 -0.398 0.000 2.410 178 H HA 0.062 4.619 4.556 0.001 0.000 0.232 178 H C -0.197 174.983 175.328 -0.246 0.000 1.535 178 H CA -0.383 55.425 56.048 -0.401 0.000 1.310 178 H CB 0.444 29.780 29.762 -0.710 0.000 1.518 178 H HN 0.258 nan 8.280 nan 0.000 0.545 179 Q N -0.545 119.179 119.800 -0.127 0.000 2.396 179 Q HA 0.428 4.769 4.340 0.002 0.000 0.221 179 Q C 1.182 177.144 176.000 -0.064 0.000 1.025 179 Q CA 0.181 55.937 55.803 -0.080 0.000 0.946 179 Q CB 0.870 29.562 28.738 -0.076 0.000 1.224 179 Q HN 0.424 nan 8.270 nan 0.000 0.539 180 G N -0.875 107.896 108.800 -0.049 0.000 2.268 180 G HA2 -0.218 3.743 3.960 0.002 0.000 0.240 180 G HA3 -0.218 3.743 3.960 0.002 0.000 0.240 180 G C -0.460 174.406 174.900 -0.056 0.000 1.010 180 G CA 0.063 45.138 45.100 -0.042 0.000 0.618 180 G HN 0.487 nan 8.290 nan 0.000 0.516 181 L N 1.569 122.745 121.223 -0.079 0.000 2.281 181 L HA 0.606 4.947 4.340 0.002 0.000 0.285 181 L C 0.517 177.366 176.870 -0.036 0.000 1.074 181 L CA -0.936 53.835 54.840 -0.116 0.000 0.817 181 L CB 1.200 43.154 42.059 -0.175 0.000 1.168 181 L HN 0.340 nan 8.230 nan 0.000 0.434 182 E N 2.596 122.789 120.200 -0.012 0.000 2.351 182 E HA 0.380 4.731 4.350 0.002 0.000 0.266 182 E C 1.088 177.729 176.600 0.069 0.000 1.031 182 E CA 0.878 57.292 56.400 0.023 0.000 0.911 182 E CB 0.183 29.899 29.700 0.026 0.000 0.986 182 E HN 0.728 nan 8.360 nan 0.000 0.446 183 G N 4.088 112.930 108.800 0.070 0.000 2.198 183 G HA2 -0.303 3.658 3.960 0.002 0.000 0.260 183 G HA3 -0.303 3.658 3.960 0.002 0.000 0.260 183 G C -0.029 175.014 174.900 0.238 0.000 1.025 183 G CA 0.210 45.389 45.100 0.132 0.000 0.769 183 G HN 0.581 nan 8.290 nan 0.000 0.507 184 L N 0.523 121.834 121.223 0.146 0.000 2.559 184 L HA 0.569 4.910 4.340 0.002 0.000 0.274 184 L C 0.455 177.410 176.870 0.141 0.000 1.205 184 L CA 0.840 55.764 54.840 0.140 0.000 0.907 184 L CB 0.433 42.545 42.059 0.087 0.000 1.153 184 L HN 1.164 nan 8.230 nan 0.000 0.490 185 A N 6.097 128.982 122.820 0.109 0.000 2.515 185 A HA 0.765 5.086 4.320 0.002 0.000 0.298 185 A C -1.287 176.299 177.584 0.003 0.000 1.059 185 A CA -0.670 51.398 52.037 0.050 0.000 0.698 185 A CB 1.176 20.184 19.000 0.013 0.000 1.289 185 A HN 0.512 nan 8.150 nan 0.000 0.404 186 I N 2.538 123.107 120.570 -0.001 0.000 2.404 186 I HA 0.568 4.739 4.170 0.002 0.000 0.293 186 I C 0.129 176.233 176.117 -0.022 0.000 0.992 186 I CA -0.499 60.784 61.300 -0.028 0.000 1.149 186 I CB 1.021 38.988 38.000 -0.055 0.000 1.315 186 I HN 0.639 nan 8.210 nan 0.000 0.446 187 V N 2.773 122.676 119.914 -0.018 0.000 3.141 187 V HA 0.762 4.883 4.120 0.002 0.000 0.312 187 V C 0.172 176.294 176.094 0.046 0.000 1.157 187 V CA -0.880 61.424 62.300 0.007 0.000 1.041 187 V CB 1.597 33.412 31.823 -0.014 0.000 1.071 187 V HN 0.810 nan 8.190 nan 0.000 0.441 188 S N 0.538 116.281 115.700 0.073 0.000 2.585 188 S HA 0.251 4.722 4.470 0.002 0.000 0.273 188 S C 1.003 175.674 174.600 0.119 0.000 1.339 188 S CA 0.349 58.616 58.200 0.111 0.000 1.028 188 S CB 1.355 64.641 63.200 0.145 0.000 0.906 188 S HN 1.560 nan 8.310 nan 0.000 0.528 189 V N 2.086 122.067 119.914 0.113 0.000 2.469 189 V HA -0.190 3.931 4.120 0.002 0.000 0.251 189 V C 2.292 178.408 176.094 0.036 0.000 1.064 189 V CA 1.982 64.330 62.300 0.081 0.000 1.066 189 V CB -1.172 30.672 31.823 0.036 0.000 0.667 189 V HN 0.968 nan 8.190 nan 0.000 0.461 190 H N -0.509 118.627 119.070 0.110 0.000 2.389 190 H HA -0.128 4.429 4.556 0.002 0.000 0.299 190 H C 2.310 177.733 175.328 0.158 0.000 1.081 190 H CA 1.882 58.002 56.048 0.120 0.000 1.345 190 H CB 0.062 29.864 29.762 0.067 0.000 1.393 190 H HN 0.592 nan 8.280 nan 0.000 0.520 191 E N 0.722 121.055 120.200 0.223 0.000 2.072 191 E HA -0.109 4.242 4.350 0.002 0.000 0.191 191 E C 2.387 179.056 176.600 0.115 0.000 0.985 191 E CA 0.786 57.274 56.400 0.148 0.000 0.801 191 E CB 0.093 29.852 29.700 0.098 0.000 0.750 191 E HN 0.380 nan 8.360 nan 0.000 0.452 192 A N 0.467 123.347 122.820 0.101 0.000 1.933 192 A HA -0.186 4.135 4.320 0.002 0.000 0.218 192 A C 1.964 179.602 177.584 0.090 0.000 1.175 192 A CA 1.186 53.255 52.037 0.053 0.000 0.628 192 A CB -0.811 18.204 19.000 0.025 0.000 0.814 192 A HN 0.490 nan 8.150 nan 0.000 0.444 193 F N 1.106 121.071 119.950 0.026 0.000 2.171 193 F HA 0.001 4.529 4.527 0.002 0.000 0.300 193 F C 2.272 178.110 175.800 0.064 0.000 1.090 193 F CA 1.382 59.405 58.000 0.039 0.000 1.293 193 F CB -0.528 38.495 39.000 0.038 0.000 1.013 193 F HN 0.209 nan 8.300 nan 0.000 0.486 194 G N 0.452 109.342 108.800 0.150 0.000 2.418 194 G HA2 -0.280 3.681 3.960 0.002 0.000 0.217 194 G HA3 -0.280 3.681 3.960 0.002 0.000 0.217 194 G C 1.593 176.495 174.900 0.003 0.000 1.158 194 G CA 0.927 46.071 45.100 0.074 0.000 0.771 194 G HN 0.425 nan 8.290 nan 0.000 0.545 195 L N 1.524 122.756 121.223 0.016 0.000 2.042 195 L HA 0.113 4.454 4.340 0.002 0.000 0.210 195 L C 2.772 179.648 176.870 0.010 0.000 1.076 195 L CA 2.397 57.252 54.840 0.024 0.000 0.749 195 L CB -0.891 41.174 42.059 0.011 0.000 0.893 195 L HN 0.156 nan 8.230 nan 0.000 0.432 196 G N -1.700 107.049 108.800 -0.086 0.000 2.422 196 G HA2 -0.238 3.723 3.960 0.002 0.000 0.218 196 G HA3 -0.238 3.723 3.960 0.002 0.000 0.218 196 G C 1.447 176.300 174.900 -0.077 0.000 1.140 196 G CA 0.693 45.729 45.100 -0.106 0.000 0.775 196 G HN 0.540 nan 8.290 nan 0.000 0.545 197 Q N -0.143 119.526 119.800 -0.218 0.000 2.050 197 Q HA -0.083 4.258 4.340 0.002 0.000 0.202 197 Q C 2.573 178.584 176.000 0.018 0.000 0.980 197 Q CA 1.117 56.833 55.803 -0.145 0.000 0.840 197 Q CB -0.105 28.528 28.738 -0.175 0.000 0.898 197 Q HN 0.347 nan 8.270 nan 0.000 0.424 198 E N 0.488 120.730 120.200 0.069 0.000 2.058 198 E HA -0.206 4.145 4.350 0.002 0.000 0.194 198 E C 1.744 178.490 176.600 0.242 0.000 0.997 198 E CA 0.969 57.471 56.400 0.170 0.000 0.801 198 E CB -0.429 29.361 29.700 0.150 0.000 0.746 198 E HN 0.297 nan 8.360 nan 0.000 0.450 199 F N 2.730 122.704 119.950 0.041 0.000 2.065 199 F HA -0.271 4.257 4.527 0.001 0.000 0.298 199 F C 1.899 177.737 175.800 0.063 0.000 1.112 199 F CA 1.772 59.789 58.000 0.029 0.000 1.212 199 F CB -0.304 38.683 39.000 -0.022 0.000 0.975 199 F HN -0.023 nan 8.300 nan 0.000 0.476 200 N N 0.802 119.549 118.700 0.080 0.000 2.120 200 N HA -0.215 4.526 4.740 0.002 0.000 0.188 200 N C 1.947 177.408 175.510 -0.081 0.000 1.024 200 N CA 1.892 54.924 53.050 -0.031 0.000 0.852 200 N CB -0.631 37.897 38.487 0.069 0.000 1.003 200 N HN 0.538 nan 8.380 nan 0.000 0.424 201 R N -0.023 120.457 120.500 -0.033 0.000 2.096 201 R HA -0.082 4.259 4.340 0.002 0.000 0.235 201 R C 1.563 177.764 176.300 -0.165 0.000 1.127 201 R CA 1.472 57.520 56.100 -0.086 0.000 0.968 201 R CB -0.710 29.538 30.300 -0.086 0.000 0.861 201 R HN 0.323 nan 8.270 nan 0.000 0.440 202 H N 0.589 119.576 119.070 -0.138 0.000 2.299 202 H HA -0.051 4.506 4.556 0.002 0.000 0.302 202 H C 1.939 177.143 175.328 -0.207 0.000 1.078 202 H CA 1.626 57.581 56.048 -0.154 0.000 1.323 202 H CB -0.248 29.424 29.762 -0.150 0.000 1.381 202 H HN 0.101 nan 8.280 nan 0.000 0.498 203 L N 0.583 121.664 121.223 -0.237 0.000 2.051 203 L HA -0.218 4.123 4.340 0.002 0.000 0.214 203 L C 1.825 178.611 176.870 -0.140 0.000 1.076 203 L CA 1.632 56.299 54.840 -0.288 0.000 0.758 203 L CB -0.626 41.132 42.059 -0.503 0.000 0.890 203 L HN 0.286 nan 8.230 nan 0.000 0.433 204 L N -1.259 119.895 121.223 -0.115 0.000 2.141 204 L HA -0.196 4.145 4.340 0.002 0.000 0.209 204 L C 2.577 179.411 176.870 -0.060 0.000 1.094 204 L CA 1.092 55.889 54.840 -0.071 0.000 0.763 204 L CB -0.584 41.440 42.059 -0.058 0.000 0.908 204 L HN 0.428 nan 8.230 nan 0.000 0.437 205 Q N -0.602 119.153 119.800 -0.075 0.000 2.230 205 Q HA -0.157 4.184 4.340 0.002 0.000 0.202 205 Q C 2.203 178.181 176.000 -0.037 0.000 0.963 205 Q CA 1.831 57.597 55.803 -0.061 0.000 0.866 205 Q CB -0.219 28.466 28.738 -0.087 0.000 0.931 205 Q HN 0.600 nan 8.270 nan 0.000 0.452 206 T N -1.954 112.578 114.554 -0.037 0.000 3.085 206 T HA 0.053 4.404 4.350 0.002 0.000 0.263 206 T C 0.883 175.581 174.700 -0.003 0.000 1.127 206 T CA 0.066 62.156 62.100 -0.017 0.000 1.103 206 T CB 0.021 68.876 68.868 -0.022 0.000 0.921 206 T HN 0.005 nan 8.240 nan 0.000 0.510 207 M N 2.829 122.424 119.600 -0.009 0.000 2.250 207 M HA 0.383 4.864 4.480 0.002 0.000 0.344 207 M C 0.642 176.952 176.300 0.016 0.000 1.150 207 M CA -0.677 54.628 55.300 0.009 0.000 1.147 207 M CB 1.494 34.092 32.600 -0.004 0.000 1.498 207 M HN 0.327 nan 8.290 nan 0.000 0.461 208 S N 0.000 115.723 115.700 0.039 0.000 2.498 208 S HA 0.000 4.471 4.470 0.002 0.000 0.327 208 S CA 0.000 58.224 58.200 0.040 0.000 1.107 208 S CB 0.000 63.237 63.200 0.062 0.000 0.593 208 S HN 0.000 nan 8.310 nan 0.000 0.517